smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(F)c1 ZINC000001059828 125145017 /nfs/dbraw/zinc/14/50/17/125145017.db2.gz YUPDCTSKHIUOLZ-UHFFFAOYSA-N 0 0 428.467 3.912 50 30 IHEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000002246114 132250020 /nfs/dbraw/zinc/25/00/20/132250020.db2.gz OGRCFGATKKZOSV-MFVBVHDHSA-N 0 0 430.599 3.555 50 30 IHEARN Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000002253165 132250153 /nfs/dbraw/zinc/25/01/53/132250153.db2.gz ATINWBYLSNITBE-PDGQHHTCSA-N 0 0 444.626 3.803 50 30 IHEARN CCCc1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1CCC2 ZINC000009435946 132317702 /nfs/dbraw/zinc/31/77/02/132317702.db2.gz JVOLFQVUGLMAMS-UHFFFAOYSA-N 0 0 437.975 3.809 50 30 IHEARN C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1 ZINC000008396263 518320791 /nfs/dbraw/zinc/32/07/91/518320791.db2.gz MXYKFPUIFNMFRX-CYVLTUHYSA-N 0 0 433.485 3.560 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc1 ZINC000046016892 518328331 /nfs/dbraw/zinc/32/83/31/518328331.db2.gz CCKPXXCTJAGYNM-IBGZPJMESA-N 0 0 431.517 3.559 50 30 IHEARN CC(=CC(=O)NC12CC3CC(CC(C3)C1)C2)NNS(=O)(=O)c1ccc2ccccc2c1 ZINC000012343279 518473431 /nfs/dbraw/zinc/47/34/31/518473431.db2.gz VNSBKRBIONZFLY-WGOQTCKBSA-N 0 0 439.581 3.969 50 30 IHEARN CC(C)(C)C(=O)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000009561826 518555540 /nfs/dbraw/zinc/55/55/40/518555540.db2.gz UBMACLPNPZDJJB-UHFFFAOYSA-N 0 0 449.532 3.785 50 30 IHEARN C/N=C1\S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1C ZINC000225385870 518573117 /nfs/dbraw/zinc/57/31/17/518573117.db2.gz ZXHCEPZRWRCXGP-KMLVWNOKSA-N 0 0 435.505 3.981 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1 ZINC000009409825 518615577 /nfs/dbraw/zinc/61/55/77/518615577.db2.gz RQHOFDJSMZSCCQ-UHFFFAOYSA-N 0 0 432.520 3.948 50 30 IHEARN C=CCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccc(Cl)s1 ZINC000040009447 518748058 /nfs/dbraw/zinc/74/80/58/518748058.db2.gz NUHZPWSYRSKRGO-UHFFFAOYSA-N 0 0 434.949 3.647 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)NCC ZINC000036122943 518749519 /nfs/dbraw/zinc/74/95/19/518749519.db2.gz RODGFNZQMPVWKW-FQEVSTJZSA-N 0 0 427.570 3.779 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@@H](C)O ZINC000036309427 518752502 /nfs/dbraw/zinc/75/25/02/518752502.db2.gz IBEXSAVRGXENKK-TZIWHRDSSA-N 0 0 428.598 3.739 50 30 IHEARN CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1 ZINC000040880490 518840396 /nfs/dbraw/zinc/84/03/96/518840396.db2.gz WWGBHDIHIVGYLZ-UHFFFAOYSA-N 0 0 446.504 3.874 50 30 in-vitro IHEARN C=CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCC)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928263 518921837 /nfs/dbraw/zinc/92/18/37/518921837.db2.gz GNOVHQVENQVMCA-FGZHOGPDSA-N 0 0 438.524 3.705 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3OC)C[C@@H]12 ZINC000035872015 518930582 /nfs/dbraw/zinc/93/05/82/518930582.db2.gz VWVIMHQSHWMBJX-RXVVDRJESA-N 0 0 445.485 3.884 50 30 IHEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)nc1 ZINC000065063363 518937280 /nfs/dbraw/zinc/93/72/80/518937280.db2.gz DBIMWKZIFLFWKV-UHFFFAOYSA-N 0 0 439.493 3.599 50 30 IHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cnn(-c3ccccc3)n2)cc1OC ZINC000013039337 519034592 /nfs/dbraw/zinc/03/45/92/519034592.db2.gz RSKVMONTYQFSOZ-OAQYLSRUSA-N 0 0 448.523 3.662 50 30 IHEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCC(C)C)c(OC)c1 ZINC000046017888 519080143 /nfs/dbraw/zinc/08/01/43/519080143.db2.gz CNMOBYRXJXGUON-HNNXBMFYSA-N 0 0 429.542 3.576 50 30 IHEARN C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000012343941 519092402 /nfs/dbraw/zinc/09/24/02/519092402.db2.gz LBRQZIYPEPIUGR-GOSISDBHSA-N 0 0 437.437 3.957 50 30 IHEARN C=CCn1c(=O)c2sc(N3CCCC3)nc2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000065320195 519162830 /nfs/dbraw/zinc/16/28/30/519162830.db2.gz FWGMJTGCOSZLQJ-UHFFFAOYSA-N 0 0 445.545 3.509 50 30 IHEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccccc1Cl ZINC000000672916 519193969 /nfs/dbraw/zinc/19/39/69/519193969.db2.gz CGYQBPSFCYWELB-UHFFFAOYSA-N 0 0 439.932 3.641 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc(C)c(C)c2c1=O ZINC000002375826 519213841 /nfs/dbraw/zinc/21/38/41/519213841.db2.gz HPHGXVIADVOMMI-UHFFFAOYSA-N 0 0 443.550 3.778 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2nc(N(CC)CC)sc2c1=O ZINC000065320052 519223392 /nfs/dbraw/zinc/22/33/92/519223392.db2.gz PJGJKMUPKPTPMZ-UHFFFAOYSA-N 0 0 443.598 3.924 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)nnc1C1CCCCC1 ZINC000009245144 519231990 /nfs/dbraw/zinc/23/19/90/519231990.db2.gz SGVQAOIXKPJOHN-UHFFFAOYSA-N 0 0 448.614 3.883 50 30 IHEARN C=CCn1c(SCc2csc(Nc3ccccc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012780057 519246655 /nfs/dbraw/zinc/24/66/55/519246655.db2.gz CZKMWCXUUYHPPQ-CQSZACIVSA-N 0 0 447.611 3.859 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(C)c2)c1C ZINC000021807212 519270436 /nfs/dbraw/zinc/27/04/36/519270436.db2.gz YKSOUUCAGJMXJN-UHFFFAOYSA-N 0 0 427.508 3.932 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(Cl)cc2)c1C ZINC000064813535 519271030 /nfs/dbraw/zinc/27/10/30/519271030.db2.gz DJXHTUUVGUBMOO-UHFFFAOYSA-N 0 0 433.899 3.887 50 30 IHEARN C=CCn1cnn(CN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1=S ZINC000012914052 519284696 /nfs/dbraw/zinc/28/46/96/519284696.db2.gz OXFZVQRCKJVDNA-UHFFFAOYSA-N 0 0 433.581 3.534 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009580570 519448290 /nfs/dbraw/zinc/44/82/90/519448290.db2.gz ZZYWQFAJLMKJLL-VMDIXPSDSA-N 0 0 444.578 3.523 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102369286 519778177 /nfs/dbraw/zinc/77/81/77/519778177.db2.gz GLLUVSGPEJEFLX-HOGKFDNTSA-N 0 0 446.507 3.577 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 ZINC000095396974 519778509 /nfs/dbraw/zinc/77/85/09/519778509.db2.gz ZLQZCSSECIDVGZ-JOCHJYFZSA-N 0 0 446.507 3.734 50 30 IHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(OC)c2)n(C)c1=O ZINC000097954715 520072393 /nfs/dbraw/zinc/07/23/93/520072393.db2.gz NNSURNBJGFVHAH-QGZVFWFLSA-N 0 0 439.560 3.664 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000002058760 520207149 /nfs/dbraw/zinc/20/71/49/520207149.db2.gz UIJBICWGAFKPPJ-FQEVSTJZSA-N 0 0 430.457 3.533 50 30 IHEARN CCOc1c(Br)cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc1OC ZINC000000959422 520594812 /nfs/dbraw/zinc/59/48/12/520594812.db2.gz SWHKLLHJTNXLDO-INIZCTEOSA-N 0 0 448.321 3.501 50 30 IHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2C1 ZINC000012378132 520968662 /nfs/dbraw/zinc/96/86/62/520968662.db2.gz JZAFGAJMJMPRPV-VOTSOKGWSA-N 0 0 426.454 3.694 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1F ZINC000006155960 521091162 /nfs/dbraw/zinc/09/11/62/521091162.db2.gz VCPRVIHAABSKBX-RXVVDRJESA-N 0 0 431.485 3.517 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1C ZINC000006155953 521277044 /nfs/dbraw/zinc/27/70/44/521277044.db2.gz QMJASJYDXSDPTM-RBBKRZOGSA-N 0 0 427.522 3.686 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000012469348 521509081 /nfs/dbraw/zinc/50/90/81/521509081.db2.gz CHNJASYDKNWQBP-FGGSVNHKSA-N 0 0 443.500 3.983 50 30 IHEARN CCNC(=O)COc1ccc(/C=C2/COc3ccc(Br)cc3C2=O)cc1OC ZINC000096973236 521738525 /nfs/dbraw/zinc/73/85/25/521738525.db2.gz VUMKXJUKGUESPF-ZSOIEALJSA-N 0 0 446.297 3.631 50 30 IHEARN COC(=O)c1ccc(CN=C2NC(=NCc3ccc(C(=O)OC)cc3)c3ccccc32)cc1 ZINC000012493959 521989920 /nfs/dbraw/zinc/98/99/20/521989920.db2.gz VSBZSJHASLTBPA-UHFFFAOYSA-N 0 0 441.487 3.757 50 30 IHEARN CN(C)S(=O)(=O)c1cccc(NC(=S)NN=C2c3ccccc3-c3ccccc32)c1 ZINC000009373150 521999475 /nfs/dbraw/zinc/99/94/75/521999475.db2.gz KADNCLXXYSHQFH-UHFFFAOYSA-N 0 0 436.562 3.656 50 30 IHEARN CO/N=C(/C)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C ZINC000035622959 522737115 /nfs/dbraw/zinc/73/71/15/522737115.db2.gz QVLCNXIVRCYNHE-HMAPJEAMSA-N 0 0 430.302 3.888 50 30 IHEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000021046626 522994873 /nfs/dbraw/zinc/99/48/73/522994873.db2.gz NBGSYNNFFOGDRQ-UHFFFAOYSA-N 0 0 430.936 3.665 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102536948 523377937 /nfs/dbraw/zinc/37/79/37/523377937.db2.gz IBVXAYVZLGKSLE-JBCNATCCSA-N 0 0 435.432 3.624 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cccc(OC)c2)c1C ZINC000032972247 523639357 /nfs/dbraw/zinc/63/93/57/523639357.db2.gz LDOSNLFDOJNRJZ-UHFFFAOYSA-N 0 0 435.528 3.935 50 30 IHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002399357 523997162 /nfs/dbraw/zinc/99/71/62/523997162.db2.gz WVYBWDZEYVEVTM-JUCPORTRSA-N 0 0 446.511 3.594 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C ZINC000033834315 524008330 /nfs/dbraw/zinc/00/83/30/524008330.db2.gz PBXIKDOGPGSDNF-HPTYEUTDSA-N 0 0 425.525 3.950 50 30 IHEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1OC ZINC000013575372 524164559 /nfs/dbraw/zinc/16/45/59/524164559.db2.gz ZOWHBSIWDPBFLH-NRFANRHFSA-N 0 0 446.463 3.713 50 30 IHEARN COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(C)cc2)=C(C(C)=O)S3)cc1 ZINC000009737539 524171062 /nfs/dbraw/zinc/17/10/62/524171062.db2.gz SQXYKOVIUMRIGH-UHFFFAOYSA-N 0 0 434.521 3.734 50 30 IHEARN COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972291 524377529 /nfs/dbraw/zinc/37/75/29/524377529.db2.gz HGWVRQOBZOVINF-UHFFFAOYSA-N 0 0 434.544 3.510 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)c(=O)c1C#N ZINC000021354535 524510883 /nfs/dbraw/zinc/51/08/83/524510883.db2.gz QPFUHGNYIMIOES-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCCC3=CCCCC3)cc2)c(=O)c1C#N ZINC000021354456 524511321 /nfs/dbraw/zinc/51/13/21/524511321.db2.gz WFNGMJTXZFPOGZ-UHFFFAOYSA-N 0 0 432.524 3.596 50 30 IHEARN COc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973646 524531547 /nfs/dbraw/zinc/53/15/47/524531547.db2.gz BGMXDWRDAYZUNY-UHFFFAOYSA-N 0 0 437.519 3.934 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1OC ZINC000009559924 525228906 /nfs/dbraw/zinc/22/89/06/525228906.db2.gz MMAXRFPLOMCZFZ-DOTOQJQBSA-N 0 0 437.492 3.725 50 30 IHEARN CS(=O)(=O)O[C@@H](c1ccccc1Cl)[C@@H](OS(C)(=O)=O)c1ccccc1Cl ZINC000101131475 525230991 /nfs/dbraw/zinc/23/09/91/525230991.db2.gz JVYCYWYLWCDLDL-HOTGVXAUSA-N 0 0 439.338 3.728 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1OC ZINC000018198034 525232625 /nfs/dbraw/zinc/23/26/25/525232625.db2.gz WAMKCEXKGDBMSK-NYHFZMIOSA-N 0 0 447.451 3.619 50 30 IHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1O ZINC000018198765 525394404 /nfs/dbraw/zinc/39/44/04/525394404.db2.gz GINUDJRDGTWBOR-FQEVSTJZSA-N 0 0 435.509 3.702 50 30 IHEARN Cc1c(/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000100312337 525521531 /nfs/dbraw/zinc/52/15/31/525521531.db2.gz DXCCWGIHSLGKPX-MZJWZYIUSA-N 0 0 436.475 3.509 50 30 IHEARN C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)CS/C1=C\C(=O)c1ccccc1Cl ZINC000009127643 525529232 /nfs/dbraw/zinc/52/92/32/525529232.db2.gz GYMAWBBPFBQQMK-KENWVSPPSA-N 0 0 426.925 3.917 50 30 IHEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000020486280 525536989 /nfs/dbraw/zinc/53/69/89/525536989.db2.gz GPGHZRXLXFLYIS-LLVKDONJSA-N 0 0 434.930 3.968 50 30 IHEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)cc1 ZINC000008818478 525630582 /nfs/dbraw/zinc/63/05/82/525630582.db2.gz QBKBGHVCRRCIBZ-VULFUBBASA-N 0 0 442.504 3.585 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)c1 ZINC000021799865 525763103 /nfs/dbraw/zinc/76/31/03/525763103.db2.gz CUCVSSCHAWPTCL-CMDGGOBGSA-N 0 0 432.455 3.827 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000009068238 525783644 /nfs/dbraw/zinc/78/36/44/525783644.db2.gz IUUFXIBXPCWDEI-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 ZINC000007104772 525898899 /nfs/dbraw/zinc/89/88/99/525898899.db2.gz YFXDTCDOULJUES-QFIPXVFZSA-N 0 0 426.590 3.713 50 30 IHEARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1/C=C\C(=O)N1CCN([C@@H](C#N)C(C)C)CC1 ZINC000098055897 526290077 /nfs/dbraw/zinc/29/00/77/526290077.db2.gz RXLFMGXVMWHVMS-DYYZXQNHSA-N 0 0 439.991 3.907 50 30 IHEARN Cc1nnc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3cccc(C)c3)n2C)s1 ZINC000009290095 526323376 /nfs/dbraw/zinc/32/33/76/526323376.db2.gz BOZKRKKCGRTYQG-NSHDSACASA-N 0 0 431.547 3.557 50 30 IHEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1 ZINC000031487015 526462395 /nfs/dbraw/zinc/46/23/95/526462395.db2.gz LGAWKXHQSYFUKC-UHFFFAOYSA-N 0 0 446.960 3.775 50 30 IHEARN N#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC000020857227 526473885 /nfs/dbraw/zinc/47/38/85/526473885.db2.gz VLFMNICGOIPYLO-UHFFFAOYSA-N 0 0 432.929 3.664 50 30 IHEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(C/C=C/c4ccccc4)CC3)c2c1 ZINC000040283380 526475208 /nfs/dbraw/zinc/47/52/08/526475208.db2.gz MDXQGPSGDWOEOD-BSBODGDASA-N 0 0 430.508 3.527 50 30 IHEARN N#CCSc1ccccc1NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000039642171 526479523 /nfs/dbraw/zinc/47/95/23/526479523.db2.gz IEAKFRPLZMSPHP-UHFFFAOYSA-N 0 0 432.501 3.720 50 30 IHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000022405515 526511065 /nfs/dbraw/zinc/51/10/65/526511065.db2.gz ZVFLMHRNAPOOEX-QGZVFWFLSA-N 0 0 428.316 3.704 50 30 IHEARN N#Cc1ccc(NC(=O)CCN2CCN(Cc3ccc(Br)s3)CC2)cc1 ZINC000022916706 526649394 /nfs/dbraw/zinc/64/93/94/526649394.db2.gz DVLBQSJVDNMRCU-UHFFFAOYSA-N 0 0 433.375 3.529 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021363740 526652082 /nfs/dbraw/zinc/65/20/82/526652082.db2.gz QJSDILIQZHOMFT-UHFFFAOYSA-N 0 0 448.527 3.545 50 30 IHEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCN1CCOCC1 ZINC000012418920 526784707 /nfs/dbraw/zinc/78/47/07/526784707.db2.gz NNOPDXKDTLQVJS-UHFFFAOYSA-N 0 0 428.876 3.783 50 30 IHEARN O=C(COc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012699406 526954731 /nfs/dbraw/zinc/95/47/31/526954731.db2.gz SPXAIRVVPAVEAI-UHFFFAOYSA-N 0 0 435.933 3.608 50 30 IHEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000010232983 527428534 /nfs/dbraw/zinc/42/85/34/527428534.db2.gz VOWOGOHUOANROL-WSFCMVBOSA-N 0 0 448.914 3.611 50 30 IHEARN O=c1cc(NN2C(=O)C[C@@H](c3ccc(F)cc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376894 527482307 /nfs/dbraw/zinc/48/23/07/527482307.db2.gz NTGOLODAISGWAY-SFHVURJKSA-N 0 0 444.466 3.926 50 30 IHEARN O=c1cc(NN2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376904 527482759 /nfs/dbraw/zinc/48/27/59/527482759.db2.gz JBBLDGPIXLOZRU-KRWDZBQOSA-N 0 0 444.466 3.926 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1 ZINC000012323650 527607433 /nfs/dbraw/zinc/60/74/33/527607433.db2.gz QDRDOSLZZKOHMO-FQEVSTJZSA-N 0 0 436.899 3.864 50 30 IHEARN O=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055036840 527663299 /nfs/dbraw/zinc/66/32/99/527663299.db2.gz UHNLJSBNDMCPKM-QHCPKHFHSA-N 0 0 441.497 3.870 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000626260 555512934 /nfs/dbraw/zinc/51/29/34/555512934.db2.gz NGEIFOVGVAGVAM-HXUWFJFHSA-N 0 0 429.513 3.880 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000000676074 555534611 /nfs/dbraw/zinc/53/46/11/555534611.db2.gz FNTUYMRWRDFUQG-GOSISDBHSA-N 0 0 434.286 3.709 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000687127 555540425 /nfs/dbraw/zinc/54/04/25/555540425.db2.gz XYGMOSFUBXCWFN-NRFANRHFSA-N 0 0 427.497 3.788 50 30 IHEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000009957478 555690678 /nfs/dbraw/zinc/69/06/78/555690678.db2.gz GKBYGBJTAPUSJE-OAHLLOKOSA-N 0 0 449.960 3.997 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1OC(C)=O ZINC000001473724 555701565 /nfs/dbraw/zinc/70/15/65/555701565.db2.gz BJKINJSFSHGXKF-UFFVCSGVSA-N 0 0 432.889 3.712 50 30 IHEARN N#CC1=C([O-])NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=NC12CCCCC2 ZINC000002332632 555769587 /nfs/dbraw/zinc/76/95/87/555769587.db2.gz FGWABJMKANXOCG-HSZRJFAPSA-N 0 0 441.579 3.722 50 30 IHEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 ZINC000002542791 555786777 /nfs/dbraw/zinc/78/67/77/555786777.db2.gz AZEXEYGBIKYZBE-WGOQTCKBSA-N 0 0 447.516 3.943 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC ZINC000002776117 555818103 /nfs/dbraw/zinc/81/81/03/555818103.db2.gz MEPGACBAJQTSDB-NRFANRHFSA-N 0 0 431.554 3.968 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002797400 555823074 /nfs/dbraw/zinc/82/30/74/555823074.db2.gz CFQGDMPITUOIJW-OAQYLSRUSA-N 0 0 439.464 3.722 50 30 IHEARN C=CCn1c(CCNC(=O)c2cccs2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000002862059 555845438 /nfs/dbraw/zinc/84/54/38/555845438.db2.gz GSBSHYMXEIRDQH-UHFFFAOYSA-N 0 0 429.527 3.699 50 30 IHEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(OCc2ccccc2)cc1 ZINC000002885401 555857783 /nfs/dbraw/zinc/85/77/83/555857783.db2.gz XYZLOEMJMIRDIK-UHFFFAOYSA-N 0 0 449.532 3.736 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(C)o1 ZINC000004762032 556010255 /nfs/dbraw/zinc/01/02/55/556010255.db2.gz KPOQPJDISKDIJW-MHALITNNSA-N 0 0 449.503 3.944 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000006456817 556088911 /nfs/dbraw/zinc/08/89/11/556088911.db2.gz OIGHNPWKTBTVSG-FQEVSTJZSA-N 0 0 434.473 3.693 50 30 IHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1OC ZINC000009090568 556246084 /nfs/dbraw/zinc/24/60/84/556246084.db2.gz CTKXFKYEFIVIMC-SCWWFSKWSA-N 0 0 437.443 3.887 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009241324 556266383 /nfs/dbraw/zinc/26/63/83/556266383.db2.gz LVMUUWQADQFCCW-SFHVURJKSA-N 0 0 430.844 3.863 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c1 ZINC000009271517 556270949 /nfs/dbraw/zinc/27/09/49/556270949.db2.gz AVEOMYNIZMVHEE-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000013843706 556318202 /nfs/dbraw/zinc/31/82/02/556318202.db2.gz AMKRMMSOBHCYPD-GTFONSFASA-N 0 0 433.530 3.573 50 30 IHEARN Cc1ccc(OCC(=O)ONC(=N)c2ccc(Br)cc2)c(Br)c1 ZINC000013880368 556325717 /nfs/dbraw/zinc/32/57/17/556325717.db2.gz HAOFCCBGLKLXEL-UHFFFAOYSA-N 0 0 442.107 3.763 50 30 IHEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022928769 556402902 /nfs/dbraw/zinc/40/29/02/556402902.db2.gz RCUDDVXUFUJLTK-SFHVURJKSA-N 0 0 447.608 3.905 50 30 IHEARN N#Cc1cccc(NC(=O)c2ccc(N3CCN(C(=O)C4CCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000032829597 556416510 /nfs/dbraw/zinc/41/65/10/556416510.db2.gz KTJBFQDTOKWYOK-UHFFFAOYSA-N 0 0 447.495 3.558 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nc2cc(Cl)ccc2c1=O ZINC000032857642 556434202 /nfs/dbraw/zinc/43/42/02/556434202.db2.gz ANIWUFHOMOKKEG-UHFFFAOYSA-N 0 0 449.941 3.815 50 30 IHEARN Cn1cc(C(=O)OCc2cn3ccccc3c2C#N)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000032898864 556517189 /nfs/dbraw/zinc/51/71/89/556517189.db2.gz CYFVUSSKZAMNSG-UHFFFAOYSA-N 0 0 428.448 3.730 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000015837157 556556106 /nfs/dbraw/zinc/55/61/06/556556106.db2.gz SOXGLHRVEKFJKA-WNSKOXEYSA-N 0 0 442.471 3.889 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000015880061 556560636 /nfs/dbraw/zinc/56/06/36/556560636.db2.gz VQZRULHHMFSWGP-GCJKJVERSA-N 0 0 435.476 3.524 50 30 IHEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000015894480 556562228 /nfs/dbraw/zinc/56/22/28/556562228.db2.gz PENICLBLZCPIGF-PMFSDDQESA-N 0 0 442.990 3.530 50 30 IHEARN CCOC(=O)[C@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)c1cccc(O)c1 ZINC000072308962 556568417 /nfs/dbraw/zinc/56/84/17/556568417.db2.gz KDZAHISTULODSS-HSZRJFAPSA-N 0 0 446.507 3.504 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 ZINC000033936428 556570015 /nfs/dbraw/zinc/57/00/15/556570015.db2.gz VQCAPNGENLQDQI-SMNXXWJPSA-N 0 0 449.594 3.657 50 30 IHEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034868076 556584637 /nfs/dbraw/zinc/58/46/37/556584637.db2.gz HWZLYCWASYMYJK-UHFFFAOYSA-N 0 0 435.933 3.607 50 30 IHEARN COc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c(OC)c1 ZINC000016213609 556591131 /nfs/dbraw/zinc/59/11/31/556591131.db2.gz JPPRAYGRYDROSC-GQIRNIBDSA-N 0 0 438.483 3.930 50 30 IHEARN COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OCC#N ZINC000016382352 556603892 /nfs/dbraw/zinc/60/38/92/556603892.db2.gz QVZHVBXLJRAMJW-IBGZPJMESA-N 0 0 442.928 3.682 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1F ZINC000013731586 556720867 /nfs/dbraw/zinc/72/08/67/556720867.db2.gz FCZOISWEOSJNQS-IBGZPJMESA-N 0 0 441.484 3.761 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1 ZINC000019638784 556836715 /nfs/dbraw/zinc/83/67/15/556836715.db2.gz WRYFIHYCEODQDR-QMIHWGKISA-N 0 0 443.565 3.596 50 30 IHEARN CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1 ZINC000022998468 556841104 /nfs/dbraw/zinc/84/11/04/556841104.db2.gz YVBIMOKKSAFUAN-UHFFFAOYSA-N 0 0 436.537 3.546 50 30 IHEARN COc1ccc(Nc2nc(N=NCc3ccc(O)cc3)nc(NCc3ccco3)n2)cc1 ZINC000008686514 556844898 /nfs/dbraw/zinc/84/48/98/556844898.db2.gz JHRXGZWHHGANFJ-ZMOGYAJESA-N 0 0 431.456 3.981 50 30 IHEARN N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc4nsnc43)c2)c1 ZINC000033170543 556885910 /nfs/dbraw/zinc/88/59/10/556885910.db2.gz YITLLJYPBOODEI-UHFFFAOYSA-N 0 0 435.490 3.616 50 30 IHEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1O ZINC000019791048 556915273 /nfs/dbraw/zinc/91/52/73/556915273.db2.gz HFAPFPNJQWWPFE-YDZHTSKRSA-N 0 0 432.362 3.932 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000020029002 556967922 /nfs/dbraw/zinc/96/79/22/556967922.db2.gz VQCAPNGENLQDQI-JOKNJTHLSA-N 0 0 449.594 3.657 50 30 IHEARN CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(CC)cc2)cc1OC ZINC000020212377 556999123 /nfs/dbraw/zinc/99/91/23/556999123.db2.gz UAOGVRFPOWLAMG-UDWIEESQSA-N 0 0 441.347 3.731 50 30 IHEARN NC(=O)c1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000098001251 557012106 /nfs/dbraw/zinc/01/21/06/557012106.db2.gz HQQONIZVINCPKC-VIFPVBQESA-N 0 0 448.188 3.759 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCc1ccccn1 ZINC000046126529 557038246 /nfs/dbraw/zinc/03/82/46/557038246.db2.gz XVYYMLUFJMZSNK-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cc(F)cc(F)c2)c1 ZINC000046126924 557038467 /nfs/dbraw/zinc/03/84/67/557038467.db2.gz YVOCOEHUZZUNDK-UHFFFAOYSA-N 0 0 426.423 3.775 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(Cl)ccc2OC)c1 ZINC000046129868 557039665 /nfs/dbraw/zinc/03/96/65/557039665.db2.gz NILACFBXWVAKQM-MRXNPFEDSA-N 0 0 447.919 3.743 50 30 IHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NC[C@@H]2CCCO2)c1 ZINC000046131226 557039878 /nfs/dbraw/zinc/03/98/78/557039878.db2.gz LZXMTSVIGNPNIO-SFHVURJKSA-N 0 0 449.429 3.869 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Cl)c2C)cc1 ZINC000046133960 557040729 /nfs/dbraw/zinc/04/07/29/557040729.db2.gz ODBNQVOCUKKHFT-UHFFFAOYSA-N 0 0 444.963 3.577 50 30 IHEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1 ZINC000046140703 557041972 /nfs/dbraw/zinc/04/19/72/557041972.db2.gz IUQKIHFZNAPYAO-SFHVURJKSA-N 0 0 426.536 3.869 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000017296864 557046762 /nfs/dbraw/zinc/04/67/62/557046762.db2.gz DBNAZTGXLFNXNM-PGRDOPGGSA-N 0 0 425.437 3.931 50 30 IHEARN CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cc(F)ccc1F ZINC000048262935 557049955 /nfs/dbraw/zinc/04/99/55/557049955.db2.gz XZDRWZGSRKFBCX-SSKFGXFMSA-N 0 0 428.435 3.745 50 30 IHEARN CCOC(=O)c1nnn(N=Cc2ccc(Cl)cc2)c1OCC(=O)c1ccc(Cl)cc1 ZINC000033337960 557119013 /nfs/dbraw/zinc/11/90/13/557119013.db2.gz ZHJIXRDHVVNHRH-KSEXSDGBSA-N 0 0 447.278 3.906 50 30 IHEARN CCOc1cc(/C=N/O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000104036273 557141395 /nfs/dbraw/zinc/14/13/95/557141395.db2.gz GQSPQWUYJYVULG-GIJQJNRQSA-N 0 0 442.209 3.985 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1F ZINC000009472339 557146967 /nfs/dbraw/zinc/14/69/67/557146967.db2.gz XLNZJZODMFHODU-NRFANRHFSA-N 0 0 434.423 3.713 50 30 IHEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 ZINC000024613634 557156004 /nfs/dbraw/zinc/15/60/04/557156004.db2.gz SCMPRCUBXSENSB-UHFFFAOYSA-N 0 0 449.935 3.726 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000100914868 557200187 /nfs/dbraw/zinc/20/01/87/557200187.db2.gz PRXFMTTUJTWQJI-AQNXPRMDSA-N 0 0 434.423 3.515 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000000800381 557217406 /nfs/dbraw/zinc/21/74/06/557217406.db2.gz VZEZEMYEROMHNG-OAQYLSRUSA-N 0 0 435.476 3.738 50 30 IHEARN COc1cc(OC)c([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000018197969 557250073 /nfs/dbraw/zinc/25/00/73/557250073.db2.gz QDKACZAUWGQPFS-GTJPDFRWSA-N 0 0 438.509 3.781 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1O ZINC000018198764 557250773 /nfs/dbraw/zinc/25/07/73/557250773.db2.gz GINUDJRDGTWBOR-HXUWFJFHSA-N 0 0 435.509 3.702 50 30 IHEARN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OC(=O)N(C)C ZINC000000813677 557255070 /nfs/dbraw/zinc/25/50/70/557255070.db2.gz DJZLUMXKKPZIQA-UHFFFAOYSA-N 0 0 426.436 3.549 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000100904140 557278191 /nfs/dbraw/zinc/27/81/91/557278191.db2.gz CULCZRACWCOTSQ-DQAKALGJSA-N 0 0 440.468 3.621 50 30 IHEARN CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@H]1C(=O)C#Cc1ccccc1 ZINC000072233860 557344155 /nfs/dbraw/zinc/34/41/55/557344155.db2.gz VUSUAOMHUHRQGO-QFIPXVFZSA-N 0 0 448.519 3.865 50 30 IHEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCOC ZINC000102523759 557353105 /nfs/dbraw/zinc/35/31/05/557353105.db2.gz JZYYITIJMSCSPY-HOGKFDNTSA-N 0 0 439.508 3.861 50 30 IHEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccc(F)cc2)N2CCN(c3ccccn3)CC2)cc1 ZINC000102590687 557357018 /nfs/dbraw/zinc/35/70/18/557357018.db2.gz JOEFZNWIGCGSPI-UHFFFAOYSA-N 0 0 433.487 3.518 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000102596611 557357571 /nfs/dbraw/zinc/35/75/71/557357571.db2.gz NTGWHGIXQGAVCG-WOOAAIBNSA-N 0 0 449.375 3.718 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000102625563 557360003 /nfs/dbraw/zinc/36/00/03/557360003.db2.gz UDOZYEQIDLMIDE-WOOAAIBNSA-N 0 0 449.375 3.718 50 30 IHEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 ZINC000102708625 557367565 /nfs/dbraw/zinc/36/75/65/557367565.db2.gz QZBSMSJCJYZMNL-ACZWGRGYSA-N 0 0 433.533 3.868 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000102742121 557376374 /nfs/dbraw/zinc/37/63/74/557376374.db2.gz QBANIRQJERJLRF-YDJIHCHBSA-N 0 0 436.899 3.707 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102771366 557381728 /nfs/dbraw/zinc/38/17/28/557381728.db2.gz XOTNVCWDHJNBHT-CTVAMRBASA-N 0 0 431.444 3.931 50 30 IHEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102758750 557384179 /nfs/dbraw/zinc/38/41/79/557384179.db2.gz WJEDZALXCNGPBU-BHDDXSALSA-N 0 0 440.415 3.518 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803425 557385526 /nfs/dbraw/zinc/38/55/26/557385526.db2.gz CFQSETHYORABNB-HOGKFDNTSA-N 0 0 449.482 3.933 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000102804006 557386040 /nfs/dbraw/zinc/38/60/40/557386040.db2.gz XITPQAQUCBVINP-JBCNATCCSA-N 0 0 434.448 3.935 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000102804645 557386482 /nfs/dbraw/zinc/38/64/82/557386482.db2.gz RWNIKUIKNBHXKZ-MOBKVPTQSA-N 0 0 446.434 3.614 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102800275 557390179 /nfs/dbraw/zinc/39/01/79/557390179.db2.gz WRHRYLDKCZSFHV-FPUHYBSFSA-N 0 0 442.855 3.849 50 30 IHEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000100279838 557397008 /nfs/dbraw/zinc/39/70/08/557397008.db2.gz XUKUVOLVEVRXSI-AEKNLGIRSA-N 0 0 431.901 3.717 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000102876148 557402172 /nfs/dbraw/zinc/40/21/72/557402172.db2.gz TUOBQEJGGJSZON-SELCWUDQSA-N 0 0 430.298 3.907 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000102888972 557405088 /nfs/dbraw/zinc/40/50/88/557405088.db2.gz BKEJHNPKULJVKJ-MRJHHRETSA-N 0 0 425.481 3.551 50 30 IHEARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000000845124 557424200 /nfs/dbraw/zinc/42/42/00/557424200.db2.gz FPEYDOQXHPOJBQ-UHFFFAOYSA-N 0 0 438.307 3.703 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000103196588 557427172 /nfs/dbraw/zinc/42/71/72/557427172.db2.gz AWMJVEGBSFNXRC-RQZCQDPDSA-N 0 0 440.433 3.867 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 ZINC000103880116 557442099 /nfs/dbraw/zinc/44/20/99/557442099.db2.gz QXJDVAMECRCRSW-HOGKFDNTSA-N 0 0 438.524 3.883 50 30 IHEARN COc1cc(/C=C\C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1OCC#N ZINC000104319084 557454656 /nfs/dbraw/zinc/45/46/56/557454656.db2.gz UZUOBVCIBBRDKT-VURMDHGXSA-N 0 0 431.444 3.949 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(OC)c3)C[C@H]12 ZINC000104916571 557465009 /nfs/dbraw/zinc/46/50/09/557465009.db2.gz LKSPZXUTBWAOJF-RBBKRZOGSA-N 0 0 445.485 3.884 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3OC)C[C@H]12 ZINC000104917289 557465452 /nfs/dbraw/zinc/46/54/52/557465452.db2.gz VWVIMHQSHWMBJX-WIYYLYMNSA-N 0 0 445.485 3.884 50 30 IHEARN CCCCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000044843312 557539538 /nfs/dbraw/zinc/53/95/38/557539538.db2.gz AKMJCUXGDRGJTH-OUKQBFOZSA-N 0 0 444.553 3.695 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NCc1ccncc1 ZINC000045940713 557549075 /nfs/dbraw/zinc/54/90/75/557549075.db2.gz PPFYZXZFXJTNQN-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN CCOc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2ccncc2)cc1 ZINC000045940599 557549076 /nfs/dbraw/zinc/54/90/76/557549076.db2.gz NAMBJSBAPGHVAL-UHFFFAOYSA-N 0 0 434.496 3.896 50 30 IHEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000001087477 562920366 /nfs/dbraw/zinc/92/03/66/562920366.db2.gz DXWPMPKRONMHRN-CCDWMCETSA-N 0 0 437.492 3.823 50 30 IHEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000001883281 562925209 /nfs/dbraw/zinc/92/52/09/562925209.db2.gz QJQGUFYHMINENT-IYYXFVMZSA-N 0 0 436.520 3.872 50 30 IHEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1 ZINC000002231989 562926475 /nfs/dbraw/zinc/92/64/75/562926475.db2.gz DAHPHPMNHHUKHJ-SFHVURJKSA-N 0 0 446.530 3.619 50 30 IHEARN Cc1cc(C)nc(Sc2ccc3nnc(C(F)(F)C(F)(F)C(F)(F)F)n3n2)n1 ZINC000003771777 562937696 /nfs/dbraw/zinc/93/76/96/562937696.db2.gz FVSATDQRASQLEK-UHFFFAOYSA-N 0 0 426.321 3.972 50 30 IHEARN C#CCSc1nc2ccccc2n1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006023247 562945905 /nfs/dbraw/zinc/94/59/05/562945905.db2.gz VVVIBEBQQOXKCG-UHFFFAOYSA-N 0 0 439.562 3.625 50 30 IHEARN C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000008630061 562960072 /nfs/dbraw/zinc/96/00/72/562960072.db2.gz NBYLHKITMZUSLG-ZDUSSCGKSA-N 0 0 447.944 3.559 50 30 IHEARN CC(C=Cc1ccc(N(C)C)cc1)=NNC1=NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1 ZINC000008686823 562962913 /nfs/dbraw/zinc/96/29/13/562962913.db2.gz LXJDVBHBNQEQDG-HMZMQDNJSA-N 0 0 435.553 3.758 50 30 IHEARN Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)ccc1Cl ZINC000008776482 562964171 /nfs/dbraw/zinc/96/41/71/562964171.db2.gz SPJZRNQOVWMRAN-UHFFFAOYSA-N 0 0 449.960 3.917 50 30 IHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccc(OC(F)F)c1 ZINC000009254735 562968500 /nfs/dbraw/zinc/96/85/00/562968500.db2.gz DUDCLIWJAPXUST-UHFFFAOYSA-N 0 0 437.468 3.791 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C ZINC000009308280 562969220 /nfs/dbraw/zinc/96/92/20/562969220.db2.gz KIQCZVXDRJVCBW-UHFFFAOYSA-N 0 0 427.511 3.621 50 30 IHEARN CC(C)c1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000009860360 562977514 /nfs/dbraw/zinc/97/75/14/562977514.db2.gz TYICYJSLHMKECE-OALUTQOASA-N 0 0 429.567 3.552 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC ZINC000086056891 568642066 /nfs/dbraw/zinc/64/20/66/568642066.db2.gz KTDHTYXSNVCRKL-QGZVFWFLSA-N 0 0 447.516 3.557 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC ZINC000086056888 568642082 /nfs/dbraw/zinc/64/20/82/568642082.db2.gz KTDHTYXSNVCRKL-KRWDZBQOSA-N 0 0 447.516 3.557 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1 ZINC000000978061 568648526 /nfs/dbraw/zinc/64/85/26/568648526.db2.gz RXAPHUQBSQWGHD-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN CCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(COC)c2C#N)ccc1Cl ZINC000000983266 568648774 /nfs/dbraw/zinc/64/87/74/568648774.db2.gz STUNQMOSHGVWSH-UHFFFAOYSA-N 0 0 433.917 3.969 50 30 IHEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@@H]1COc2ccccc2O1 ZINC000218537090 568759893 /nfs/dbraw/zinc/75/98/93/568759893.db2.gz WGHUNFSFQDNTNB-OAHLLOKOSA-N 0 0 439.924 3.816 50 30 IHEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 ZINC000001276169 568775551 /nfs/dbraw/zinc/77/55/51/568775551.db2.gz HOBDVVZPGAIQEU-LGJNPRDNSA-N 0 0 438.447 3.712 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731131 568792572 /nfs/dbraw/zinc/79/25/72/568792572.db2.gz PTTDJOWWRLVWMH-IBGZPJMESA-N 0 0 428.416 3.657 50 30 IHEARN C#C[C@](C)(CC)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000003623225 568803500 /nfs/dbraw/zinc/80/35/00/568803500.db2.gz LFMCBPHWKPJWDD-MRXNPFEDSA-N 0 0 427.092 3.850 50 30 IHEARN C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000010035029 568819635 /nfs/dbraw/zinc/81/96/35/568819635.db2.gz HTABLBRBGVILRS-CQSZACIVSA-N 0 0 445.570 3.529 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@H]2C1=O ZINC000013721174 568824112 /nfs/dbraw/zinc/82/41/12/568824112.db2.gz MXSBLONLZBEEEB-GXRSIYKFSA-N 0 0 448.906 3.603 50 30 IHEARN C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 ZINC000014991147 568827813 /nfs/dbraw/zinc/82/78/13/568827813.db2.gz WVDVBCBGSTVAGA-SFHVURJKSA-N 0 0 449.576 3.961 50 30 IHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000016474527 568829814 /nfs/dbraw/zinc/82/98/14/568829814.db2.gz KUYIOMXCFJXWMP-HXUWFJFHSA-N 0 0 425.460 3.967 50 30 IHEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)C1=O ZINC000016732849 568830195 /nfs/dbraw/zinc/83/01/95/568830195.db2.gz ZGIWSUDXPNXMMP-VXPUYCOJSA-N 0 0 442.544 3.566 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 ZINC000016736432 568830400 /nfs/dbraw/zinc/83/04/00/568830400.db2.gz VVTOGGWFXYENAE-JTMDUIFQSA-N 0 0 429.501 3.747 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 ZINC000000677264 568832018 /nfs/dbraw/zinc/83/20/18/568832018.db2.gz NPSKIJOXPCJZSN-UHFFFAOYSA-N 0 0 449.985 3.830 50 30 IHEARN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1 ZINC000001180421 568832933 /nfs/dbraw/zinc/83/29/33/568832933.db2.gz PBXDYABHCGRYPZ-UHFFFAOYSA-N 0 0 436.533 3.601 50 30 IHEARN COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000002365941 568835194 /nfs/dbraw/zinc/83/51/94/568835194.db2.gz SOBZQJLQCIKNHM-UHFFFAOYSA-N 0 0 425.422 3.606 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(F)cc1 ZINC000002442618 568835865 /nfs/dbraw/zinc/83/58/65/568835865.db2.gz AGRQOCSHELSHST-UHFFFAOYSA-N 0 0 426.473 3.788 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 ZINC000002447372 568835923 /nfs/dbraw/zinc/83/59/23/568835923.db2.gz BGRQQRPJRQSZQL-UHFFFAOYSA-N 0 0 427.917 3.614 50 30 IHEARN Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000101044494 568843650 /nfs/dbraw/zinc/84/36/50/568843650.db2.gz SXWIMWVSNNGQEJ-WGSAOQKQSA-N 0 0 438.567 3.973 50 30 IHEARN C=CCOc1ccc([C@H]2c3c([nH]c(=S)[nH]c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006143980 568845816 /nfs/dbraw/zinc/84/58/16/568845816.db2.gz BWYPUPSQTWYCAS-QGZVFWFLSA-N 0 0 439.537 3.833 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1F ZINC000006155958 568848035 /nfs/dbraw/zinc/84/80/35/568848035.db2.gz VCPRVIHAABSKBX-GHTZIAJQSA-N 0 0 431.485 3.517 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccncc1 ZINC000019638670 568854951 /nfs/dbraw/zinc/85/49/51/568854951.db2.gz UHYFVXFFORPUKG-UHFFFAOYSA-N 0 0 443.554 3.667 50 30 IHEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)c1 ZINC000024612955 568860824 /nfs/dbraw/zinc/86/08/24/568860824.db2.gz BKZPDPULANQYSK-UHFFFAOYSA-N 0 0 432.517 3.571 50 30 IHEARN C=CCn1c(SCc2csc(-c3ccsc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000025209322 568861688 /nfs/dbraw/zinc/86/16/88/568861688.db2.gz NSMDPNKNALOPHA-CYBMUJFWSA-N 0 0 438.625 3.844 50 30 IHEARN COC(=O)COc1ccc(C=C2C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)cc1 ZINC000016269254 568875310 /nfs/dbraw/zinc/87/53/10/568875310.db2.gz NYUJVYVEXGRAIS-FYJGNVAPSA-N 0 0 435.476 3.732 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000006445143 568907332 /nfs/dbraw/zinc/90/73/32/568907332.db2.gz ZSNLPLWDZPKHME-HXUWFJFHSA-N 0 0 433.395 3.907 50 30 IHEARN C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc2ccccc21 ZINC000016495069 568919321 /nfs/dbraw/zinc/91/93/21/568919321.db2.gz QYHKXPCSURKMNA-GOSISDBHSA-N 0 0 447.560 3.990 50 30 IHEARN O=c1c2c3c(sc2ncn1/N=C/c1cc2c(cc1Br)OCO2)CCCC3 ZINC000001957466 568923772 /nfs/dbraw/zinc/92/37/72/568923772.db2.gz NBRFKHPIYQDGLB-QPSGOUHRSA-N 0 0 432.299 3.710 50 30 IHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cc(OC)ccc2OC)CC1 ZINC000064473642 568930583 /nfs/dbraw/zinc/93/05/83/568930583.db2.gz ZHXZHYNBDHOWFT-UHFFFAOYSA-N 0 0 446.507 3.987 50 30 IHEARN CCOc1cc(/C=C/C(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)ccc1OC ZINC000065590256 569139982 /nfs/dbraw/zinc/13/99/82/569139982.db2.gz WOCYSXAGIUKTIV-BQHJZSHBSA-N 0 0 437.521 3.519 50 30 IHEARN COc1cccc(/C=C2/Oc3cc(OCC(=O)NCCC(C)C)ccc3C2=O)c1OC ZINC000526052337 569140588 /nfs/dbraw/zinc/14/05/88/569140588.db2.gz QDHQLOMDAFDLMR-CIAFOILYSA-N 0 0 425.481 3.861 50 30 IHEARN COc1cc(C=NNC(N)=S)cc(Br)c1OCc1ccccc1Cl ZINC000250288569 569156595 /nfs/dbraw/zinc/15/65/95/569156595.db2.gz YZHFKYKZHVETEP-UHFFFAOYSA-N 0 0 428.739 3.857 50 30 IHEARN COC(=O)COc1ccccc1/C=C1\CC/C(=C/c2ccccc2OCC(=O)OC)C1=O ZINC000013914106 569157229 /nfs/dbraw/zinc/15/72/29/569157229.db2.gz ZUWPJAYGNODVPR-LRVMPXQBSA-N 0 0 436.460 3.620 50 30 IHEARN CCOc1cc(/C=C2/C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013914126 569157293 /nfs/dbraw/zinc/15/72/93/569157293.db2.gz UCWKZEVFMKPCPR-STZFKDTASA-N 0 0 446.507 3.926 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O ZINC000016736142 569160519 /nfs/dbraw/zinc/16/05/19/569160519.db2.gz VHCUBCMNXLUBQZ-HNNXBMFYSA-N 0 0 448.548 3.827 50 30 IHEARN COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191778 569190656 /nfs/dbraw/zinc/19/06/56/569190656.db2.gz SOXHNLBSXAJLRC-MLCYQJTMSA-N 0 0 441.431 3.611 50 30 IHEARN Fc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)cc1 ZINC000252609837 569195356 /nfs/dbraw/zinc/19/53/56/569195356.db2.gz HVWLLKCWUJLEPM-UHFFFAOYSA-N 0 0 427.871 3.690 50 30 IHEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002258049 569215336 /nfs/dbraw/zinc/21/53/36/569215336.db2.gz DNTDJKQYICKFPJ-UHFFFAOYSA-N 0 0 425.448 3.566 50 30 IHEARN CC1([C@@H]2CC[C@H]3[C@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@]23C)OCCO6)OCCO1 ZINC000253499757 569283267 /nfs/dbraw/zinc/28/32/67/569283267.db2.gz NAEYIXYMDLDGKL-XYBUWREXSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@]32C)O1 ZINC000253503996 569283517 /nfs/dbraw/zinc/28/35/17/569283517.db2.gz KPMVTEIRVTYPFF-JNHLZJNNSA-N 0 0 428.525 3.538 50 30 biogenic IHEARN C=CCN1C(=O)[C@H]2[C@H]3C=C(C)c4cc(C)ccc4N3[C@@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000253529941 569283795 /nfs/dbraw/zinc/28/37/95/569283795.db2.gz ZJOZCNSKFUTVCG-NAVOZUGXSA-N 0 0 442.515 3.648 50 30 IHEARN CCCc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C ZINC000000638247 569284885 /nfs/dbraw/zinc/28/48/85/569284885.db2.gz IYGLZYCOAJKEAF-DHDCSXOGSA-N 0 0 426.567 3.545 50 30 IHEARN N#Cc1cccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c1 ZINC000012973670 569305510 /nfs/dbraw/zinc/30/55/10/569305510.db2.gz GOVWOARYSJDBJL-SANMLTNESA-N 0 0 436.471 3.676 50 30 IHEARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1ccc(C#N)cc1 ZINC000013113147 569310604 /nfs/dbraw/zinc/31/06/04/569310604.db2.gz NFLAABQWQRFLSL-JTQLQIEISA-N 0 0 433.324 3.957 50 30 IHEARN CC[C@H](C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCO[C@H](CC)C1 ZINC000328590016 569316817 /nfs/dbraw/zinc/31/68/17/569316817.db2.gz VPIQEBVMGWMQTF-WOJBJXKFSA-N 0 0 437.606 3.647 50 30 IHEARN CCOc1cc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)ccc1OC ZINC000020112664 569334642 /nfs/dbraw/zinc/33/46/42/569334642.db2.gz QHXBXWGXNHOUKQ-SOFGYWHQSA-N 0 0 425.481 3.715 50 30 biogenic IHEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccs1 ZINC000020310258 569360128 /nfs/dbraw/zinc/36/01/28/569360128.db2.gz RLPAWTVALNFNGK-FQEVSTJZSA-N 0 0 444.553 3.773 50 30 IHEARN N#Cc1ccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccc(F)cc2F)cc1 ZINC000096281340 569389947 /nfs/dbraw/zinc/38/99/47/569389947.db2.gz JNDYMEFNHXNDHO-UHFFFAOYSA-N 0 0 447.445 3.662 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487311 569405168 /nfs/dbraw/zinc/40/51/68/569405168.db2.gz DICSYICRYBDJOY-LIRRHRJNSA-N 0 0 430.526 3.862 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487310 569405199 /nfs/dbraw/zinc/40/51/99/569405199.db2.gz DICSYICRYBDJOY-AUUYWEPGSA-N 0 0 430.526 3.862 50 30 IHEARN COC(=O)[C@](O)(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000002775711 569420925 /nfs/dbraw/zinc/42/09/25/569420925.db2.gz FNQUQVAQINANAR-LLVKDONJSA-N 0 0 427.219 3.519 50 30 IHEARN C=CCSc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC ZINC000003125380 569440614 /nfs/dbraw/zinc/44/06/14/569440614.db2.gz YEMOWHUBOFASBF-LJQANCHMSA-N 0 0 446.573 3.978 50 30 IHEARN COC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000003202774 569441615 /nfs/dbraw/zinc/44/16/15/569441615.db2.gz CKFFGQGDEHRFRX-UHFFFAOYSA-N 0 0 445.284 3.741 50 30 IHEARN COc1cc(CN2CCN(c3cccc(F)c3C#N)CC2)cc(Br)c1OC ZINC000058157339 569448825 /nfs/dbraw/zinc/44/88/25/569448825.db2.gz LOZPZIWLLBEXOK-UHFFFAOYSA-N 0 0 434.309 3.799 50 30 IHEARN C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000003435243 569451019 /nfs/dbraw/zinc/45/10/19/569451019.db2.gz MPRKMTKZMXPDOE-QHCPKHFHSA-N 0 0 432.867 3.771 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OCC ZINC000032089603 569459532 /nfs/dbraw/zinc/45/95/32/569459532.db2.gz CXGIEBMTURXOLI-INIZCTEOSA-N 0 0 433.468 3.514 50 30 IHEARN N#Cc1cc2c(nc1N1CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4cc(Cl)ccc43)CC1)CCCC2 ZINC000032101475 569460060 /nfs/dbraw/zinc/46/00/60/569460060.db2.gz ZUAMOCAQZCTEHJ-QFIPXVFZSA-N 0 0 449.942 3.915 50 30 IHEARN Oc1ccc2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008427434 569464216 /nfs/dbraw/zinc/46/42/16/569464216.db2.gz TUNKKUGGFVCHQO-PCLIKHOPSA-N 0 0 441.495 3.757 50 30 IHEARN COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc(OC)c1OC ZINC000038654409 569465766 /nfs/dbraw/zinc/46/57/66/569465766.db2.gz DSVSKTBLAUHLHO-UHFFFAOYSA-N 0 0 446.507 3.987 50 30 IHEARN O=[N+]([O-])c1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 ZINC000008871994 569480869 /nfs/dbraw/zinc/48/08/69/569480869.db2.gz XSAFBXUBBUYEEO-HAVVHWLPSA-N 0 0 438.536 3.987 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1c(F)cccc1F ZINC000008914143 569485469 /nfs/dbraw/zinc/48/54/69/569485469.db2.gz YJZXXIIWDAMBTD-XHLNEMQHSA-N 0 0 447.445 3.649 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000008972241 569492827 /nfs/dbraw/zinc/49/28/27/569492827.db2.gz WGXJDZBMJUHQTQ-FQEVSTJZSA-N 0 0 428.448 3.893 50 30 IHEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000008974760 569492973 /nfs/dbraw/zinc/49/29/73/569492973.db2.gz SABREFGEHVBTCU-HEBPFEOISA-N 0 0 428.526 3.537 50 30 IHEARN COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1 ZINC000009050156 569498617 /nfs/dbraw/zinc/49/86/17/569498617.db2.gz LETLYFYVBISUES-UHFFFAOYSA-N 0 0 437.521 3.548 50 30 IHEARN Cc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@@]23c2ccccc2NC3=O)cc1 ZINC000009129924 569505919 /nfs/dbraw/zinc/50/59/19/569505919.db2.gz YATTZYRYRHPMLV-GJZUVCINSA-N 0 0 437.455 3.978 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000009174737 569509733 /nfs/dbraw/zinc/50/97/33/569509733.db2.gz NGCRBTUVLIGGAZ-LFVOPCPISA-N 0 0 446.956 3.546 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1 ZINC000009184956 569509993 /nfs/dbraw/zinc/50/99/93/569509993.db2.gz OUHZHLLVRZLNNP-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)nc2c1 ZINC000009198831 569511096 /nfs/dbraw/zinc/51/10/96/569511096.db2.gz FTMGPZZLDQMXLV-MRXNPFEDSA-N 0 0 439.541 3.771 50 30 IHEARN N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2cc(Br)ccc2O)n1 ZINC000009227717 569513545 /nfs/dbraw/zinc/51/35/45/569513545.db2.gz VBSPLJLFJOERDZ-UHFFFAOYSA-N 0 0 430.287 3.542 50 30 IHEARN C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)N1CCc2ccccc21 ZINC000009263718 569517222 /nfs/dbraw/zinc/51/72/22/569517222.db2.gz LMVTYMUFJRHKEE-UHFFFAOYSA-N 0 0 447.564 3.635 50 30 IHEARN COc1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)cc1OCc1ccccc1 ZINC000009292505 569519989 /nfs/dbraw/zinc/51/99/89/569519989.db2.gz PPKYZLOWFBIQIT-ZMOGYAJESA-N 0 0 446.536 3.915 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009380458 569527850 /nfs/dbraw/zinc/52/78/50/569527850.db2.gz JABRPSCQFDFUMC-GOSISDBHSA-N 0 0 425.397 3.881 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C)nn4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000009427279 569533302 /nfs/dbraw/zinc/53/33/02/569533302.db2.gz XIBJCBREHOKPGN-KSFYIVLOSA-N 0 0 431.452 3.919 50 30 IHEARN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000009428503 569533530 /nfs/dbraw/zinc/53/35/30/569533530.db2.gz FTISBJZTPWAPSN-LTRAUPRXSA-N 0 0 431.901 3.717 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009428382 569533556 /nfs/dbraw/zinc/53/35/56/569533556.db2.gz AJVCNTGFRLNDLU-FQEVSTJZSA-N 0 0 434.404 3.975 50 30 IHEARN CC(C)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009446726 569535925 /nfs/dbraw/zinc/53/59/25/569535925.db2.gz AJLHCNBSZDEUJU-HFJCDAHVSA-N 0 0 434.608 3.716 50 30 IHEARN CC(=O)Nc1ccc(NC(=O)CCc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1 ZINC000009476872 569539093 /nfs/dbraw/zinc/53/90/93/569539093.db2.gz KOLMINQOECQJIJ-UHFFFAOYSA-N 0 0 427.464 3.903 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(CC(=O)OC)CC3)c(=O)oc2c1 ZINC000070666558 569550629 /nfs/dbraw/zinc/55/06/29/569550629.db2.gz XAAGPPNGGCDWDR-UHFFFAOYSA-N 0 0 441.524 3.791 50 30 biogenic IHEARN C=CCc1ccccc1OCCSc1nc(-c2cccc(OC)c2)nc2cc(=O)[nH]n21 ZINC000009641207 569555601 /nfs/dbraw/zinc/55/56/01/569555601.db2.gz IZWVGTFQKAXNDP-UHFFFAOYSA-N 0 0 434.521 3.993 50 30 IHEARN CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000009731471 569564633 /nfs/dbraw/zinc/56/46/33/569564633.db2.gz OXCUFKWRIBOESL-UHFFFAOYSA-N 0 0 432.501 3.692 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102536642 123608465 /nfs/dbraw/zinc/60/84/65/123608465.db2.gz LUINIVKSXCVPHM-NHFXJNLRSA-N 0 0 445.899 3.815 50 30 IHEARN CC(C)c1ccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000009860361 193910648 /nfs/dbraw/zinc/91/06/48/193910648.db2.gz TYICYJSLHMKECE-RTBURBONSA-N 0 0 429.567 3.552 50 30 IHEARN COc1ccc(C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C#N)c2)cc1 ZINC000009505648 132319703 /nfs/dbraw/zinc/31/97/03/132319703.db2.gz IWGFUHBEBPJGSY-XLIONFOSSA-N 0 0 440.503 3.605 50 30 biogenic IHEARN C#CCN(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C1CCCCC1 ZINC000012507572 518253487 /nfs/dbraw/zinc/25/34/87/518253487.db2.gz OXSLKZJZRJVXIZ-UHFFFAOYSA-N 0 0 426.557 3.501 50 30 IHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O ZINC000000981401 518264921 /nfs/dbraw/zinc/26/49/21/518264921.db2.gz JSCIEAHPUXZGSX-XDHOZWIPSA-N 0 0 440.452 3.521 50 30 IHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21 ZINC000020722858 518265548 /nfs/dbraw/zinc/26/55/48/518265548.db2.gz OETQSRAWMOAJRU-QFIPXVFZSA-N 0 0 447.292 3.892 50 30 IHEARN C#CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032088274 518265682 /nfs/dbraw/zinc/26/56/82/518265682.db2.gz BESVJRAXONYOSR-QHCPKHFHSA-N 0 0 425.473 3.740 50 30 IHEARN C#Cc1cccc(NC(=O)CN(C)C(=O)CSc2nccn2-c2cc(C)ccc2C)c1 ZINC000072271188 518363151 /nfs/dbraw/zinc/36/31/51/518363151.db2.gz JAXMELAAZHIHTI-UHFFFAOYSA-N 0 0 432.549 3.660 50 30 IHEARN C=CCN(C(=O)COCc1nc2ccccc2c(=O)[nH]1)c1nc(-c2ccccc2)cs1 ZINC000012823510 518734108 /nfs/dbraw/zinc/73/41/08/518734108.db2.gz DAILSPFCRQISGL-UHFFFAOYSA-N 0 0 432.505 3.782 50 30 IHEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)C(C)C ZINC000035304211 518744156 /nfs/dbraw/zinc/74/41/56/518744156.db2.gz WSOCNNIMJHJHNR-UHFFFAOYSA-N 0 0 442.556 3.847 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NCCC ZINC000036122769 518754391 /nfs/dbraw/zinc/75/43/91/518754391.db2.gz ASVIUTILDKBHOC-HXUWFJFHSA-N 0 0 427.570 3.861 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1)C(=O)Cc1ccccc1 ZINC000036030557 518793817 /nfs/dbraw/zinc/79/38/17/518793817.db2.gz UHMAZRGWDNZQMS-UHFFFAOYSA-N 0 0 449.576 3.949 50 30 IHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1occc1Br ZINC000012843427 518797954 /nfs/dbraw/zinc/79/79/54/518797954.db2.gz QUPPGUCHAKARFN-UHFFFAOYSA-N 0 0 448.273 3.938 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000026532154 518824343 /nfs/dbraw/zinc/82/43/43/518824343.db2.gz RQRHPFHHSMZNEH-CFUNFGEESA-N 0 0 440.594 3.564 50 30 IHEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872154 518837092 /nfs/dbraw/zinc/83/70/92/518837092.db2.gz XKOXTBGCEUPIDR-IBGZPJMESA-N 0 0 443.887 3.709 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@H]2C1=O ZINC000013686740 518848162 /nfs/dbraw/zinc/84/81/62/518848162.db2.gz ZJOZCNSKFUTVCG-KEZOAJOQSA-N 0 0 442.515 3.648 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000002486987 518969273 /nfs/dbraw/zinc/96/92/73/518969273.db2.gz WXOAECGUIYUUCH-FQEVSTJZSA-N 0 0 430.526 3.863 50 30 IHEARN C=CCO[C@H]1C[C@](OCc2ccc(F)cc2)(C(=O)NCC(C)C)C[C@H]2OC(C)(C)O[C@H]21 ZINC000037401690 518999613 /nfs/dbraw/zinc/99/96/13/518999613.db2.gz YIQCZOYVTJPAIW-SEDAZVQISA-N 0 0 435.536 3.738 50 30 IHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OC ZINC000011915301 519045121 /nfs/dbraw/zinc/04/51/21/519045121.db2.gz QOZLQNZONGKHJA-JOCHJYFZSA-N 0 0 435.476 3.602 50 30 IHEARN C=CCOc1cccc(C(=O)N2CCC3(C[C@@H]3C(=O)NCCCc3ccncc3)CC2)c1 ZINC000014882184 519051987 /nfs/dbraw/zinc/05/19/87/519051987.db2.gz VXHRKJFKONGCJQ-HSZRJFAPSA-N 0 0 433.552 3.638 50 30 IHEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 ZINC000065363225 519073814 /nfs/dbraw/zinc/07/38/14/519073814.db2.gz DLEXIBIHNCVDNP-LJQANCHMSA-N 0 0 444.539 4.000 50 30 IHEARN C=CCc1ccc(OCC(=O)N2CC[C@@H]3[C@@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000241316679 519134106 /nfs/dbraw/zinc/13/41/06/519134106.db2.gz LTZJIRNGIBQJIY-RBUKOAKNSA-N 0 0 430.545 3.660 50 30 IHEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009519104 519156672 /nfs/dbraw/zinc/15/66/72/519156672.db2.gz WUHAUBZGDCIHCA-QGZVFWFLSA-N 0 0 443.507 3.663 50 30 IHEARN C=CCn1c(C(=O)NC[C@H](C)c2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561480 519166017 /nfs/dbraw/zinc/16/60/17/519166017.db2.gz LPPNNIPCVFWDNJ-KRWDZBQOSA-N 0 0 425.554 3.611 50 30 IHEARN C=CCn1c(C)cc(-c2csc(NC(=O)Cn3cnc4sccc4c3=O)n2)c1C ZINC000010255331 519166918 /nfs/dbraw/zinc/16/69/18/519166918.db2.gz QTQSIDFNXBNNPI-UHFFFAOYSA-N 0 0 425.539 3.825 50 30 IHEARN C=CCn1c(CN(CC2CC2)C(=S)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032396 519179811 /nfs/dbraw/zinc/17/98/11/519179811.db2.gz JJTDPQJSWGZTPF-UHFFFAOYSA-N 0 0 446.642 3.538 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(C)c(C(=O)OCC)s2)nc2ccccc2c1=O ZINC000010520321 519210721 /nfs/dbraw/zinc/21/07/21/519210721.db2.gz RZAXQPLLRBTDPV-UHFFFAOYSA-N 0 0 443.550 3.860 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1F ZINC000009263868 519217764 /nfs/dbraw/zinc/21/77/64/519217764.db2.gz RVCDHCWVXHCUND-UHFFFAOYSA-N 0 0 425.489 3.959 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 ZINC000012384017 519223687 /nfs/dbraw/zinc/22/36/87/519223687.db2.gz FUDFDOMIZSFJAH-OAHLLOKOSA-N 0 0 439.516 3.825 50 30 IHEARN C=CCn1c(SCCNS(=O)(=O)c2ccc(C)cc2)nnc1-c1ccc(F)cc1 ZINC000013150208 519235294 /nfs/dbraw/zinc/23/52/94/519235294.db2.gz IWCQHRQKZCTCTH-UHFFFAOYSA-N 0 0 432.546 3.649 50 30 IHEARN C=CCn1c(SC[C@@H](O)COCc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1 ZINC000024096164 519235972 /nfs/dbraw/zinc/23/59/72/519235972.db2.gz BXYCFAIBTDKBLM-SFHVURJKSA-N 0 0 443.500 3.669 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cc(F)cc(F)c2)c1C ZINC000021807288 519270924 /nfs/dbraw/zinc/27/09/24/519270924.db2.gz SQZKFBQFEQSNNW-UHFFFAOYSA-N 0 0 449.461 3.902 50 30 IHEARN C=CCn1nnnc1NCc1cc(Br)c(OCc2ccccc2)c(OC)c1 ZINC000013566930 519292396 /nfs/dbraw/zinc/29/23/96/519292396.db2.gz WNMQFSRDKDOOGI-UHFFFAOYSA-N 0 0 430.306 3.821 50 30 IHEARN CC(C)Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020790752 519457912 /nfs/dbraw/zinc/45/79/12/519457912.db2.gz OMSQDBGYBXQAIO-UHFFFAOYSA-N 0 0 446.595 3.894 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 ZINC000002625541 519829008 /nfs/dbraw/zinc/82/90/08/519829008.db2.gz MPHJKRQWGVZJSI-UTKZUKDTSA-N 0 0 447.992 3.924 50 30 IHEARN CC(C)c1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000018118338 519838400 /nfs/dbraw/zinc/83/84/00/519838400.db2.gz DCRFDHQSWQJQBT-XIEYBQDHSA-N 0 0 438.534 3.979 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011913811 519840314 /nfs/dbraw/zinc/84/03/14/519840314.db2.gz XWRRDZVZRWMSDY-APWZRJJASA-N 0 0 445.562 3.637 50 30 IHEARN CCCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CCC)n2c(CC)nnc2S1 ZINC000009737533 519861757 /nfs/dbraw/zinc/86/17/57/519861757.db2.gz LRXBMDVDVXXEJB-UHFFFAOYSA-N 0 0 444.557 3.966 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC ZINC000035898368 520212675 /nfs/dbraw/zinc/21/26/75/520212675.db2.gz FJAISKBNFCNGLG-MMACOIQUSA-N 0 0 441.524 3.652 50 30 IHEARN CC1(C)CN([C@H](Cc2ccccc2)C(=O)N/C=N/OCc2ccc(F)cc2Cl)C1=O ZINC000012856912 520492889 /nfs/dbraw/zinc/49/28/89/520492889.db2.gz MFIMRDYJABQNHY-LJQANCHMSA-N 0 0 431.895 3.535 50 30 IHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cnn(C)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001088168 520812965 /nfs/dbraw/zinc/81/29/65/520812965.db2.gz FVBRIGWUNAIOLS-MHECFPHRSA-N 0 0 439.519 3.815 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000019644043 520823993 /nfs/dbraw/zinc/82/39/93/520823993.db2.gz CCYIHSKRKWVUFP-ZSEKCTLFSA-N 0 0 445.899 3.759 50 30 biogenic IHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccc(OC)c4)nc3C#N)CC2)cc1 ZINC000012418472 520897617 /nfs/dbraw/zinc/89/76/17/520897617.db2.gz HINZWWKBWBNWCA-UHFFFAOYSA-N 0 0 432.480 3.583 50 30 IHEARN CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OC ZINC000013059539 520919227 /nfs/dbraw/zinc/91/92/27/520919227.db2.gz KSBAGDXDTKNSGQ-UHFFFAOYSA-N 0 0 445.541 3.597 50 30 IHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000009046462 521103130 /nfs/dbraw/zinc/10/31/30/521103130.db2.gz ZMSXHUBTNVBIIN-PYGAFPFSSA-N 0 0 428.489 3.565 50 30 IHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cc(OC)ccc3O)S2)cc1 ZINC000036257695 521123158 /nfs/dbraw/zinc/12/31/58/521123158.db2.gz BZFFZWDZGWKNFK-LDADJPATSA-N 0 0 427.478 3.953 50 30 IHEARN CCN(Cc1ccccc1)c1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000921375 521376849 /nfs/dbraw/zinc/37/68/49/521376849.db2.gz PXJMUYYXVZQMAI-NRFANRHFSA-N 0 0 442.519 3.654 50 30 IHEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC)cc1OC ZINC000013388846 521533707 /nfs/dbraw/zinc/53/37/07/521533707.db2.gz ANVVRYWEDIXDOW-COPMAWBXSA-N 0 0 427.526 3.992 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000000626347 522878887 /nfs/dbraw/zinc/87/88/87/522878887.db2.gz PVFXTYRYNXSUOW-SFHVURJKSA-N 0 0 448.313 3.955 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 ZINC000000872721 522883095 /nfs/dbraw/zinc/88/30/95/522883095.db2.gz BMSSSBXCJNONFD-OSPHWJPCSA-N 0 0 449.503 3.944 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1 ZINC000217604288 522884955 /nfs/dbraw/zinc/88/49/55/522884955.db2.gz PHJIJJYJMRWNHP-CDHQVMDDSA-N 0 0 437.517 3.682 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000000800380 522893597 /nfs/dbraw/zinc/89/35/97/522893597.db2.gz VZEZEMYEROMHNG-NRFANRHFSA-N 0 0 435.476 3.738 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000036257607 522895655 /nfs/dbraw/zinc/89/56/55/522895655.db2.gz BZQUXCWYUYUCGT-VCHYOVAHSA-N 0 0 443.477 3.572 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000009019899 522918580 /nfs/dbraw/zinc/91/85/80/522918580.db2.gz MDJPLYHLSCUFHZ-OXQOHEQNSA-N 0 0 443.883 3.812 50 30 IHEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O ZINC000064874142 522921621 /nfs/dbraw/zinc/92/16/21/522921621.db2.gz PYJZAFWZNDXAHR-JOCHJYFZSA-N 0 0 430.464 3.872 50 30 IHEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O ZINC000064874143 522956065 /nfs/dbraw/zinc/95/60/65/522956065.db2.gz PYJZAFWZNDXAHR-QFIPXVFZSA-N 0 0 430.464 3.872 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009239869 523280368 /nfs/dbraw/zinc/28/03/68/523280368.db2.gz XNEBEAITJZVCLS-HXUWFJFHSA-N 0 0 440.452 3.527 50 30 IHEARN CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012896733 523282877 /nfs/dbraw/zinc/28/28/77/523282877.db2.gz SFUVJPWGCJSLPQ-UHFFFAOYSA-N 0 0 447.560 3.771 50 30 IHEARN COc1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000036372499 523398044 /nfs/dbraw/zinc/39/80/44/523398044.db2.gz XFHHLAYRNWHIMH-SDNWHVSQSA-N 0 0 427.526 3.598 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)cc1 ZINC000012418710 523408898 /nfs/dbraw/zinc/40/88/98/523408898.db2.gz PZRDITNWQZREMI-DHZHZOJOSA-N 0 0 444.491 3.696 50 30 IHEARN CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012856255 523446646 /nfs/dbraw/zinc/44/66/46/523446646.db2.gz KIMCLMDOCILTKI-IBGZPJMESA-N 0 0 443.594 3.556 50 30 IHEARN COc1ccc(/N=C2\c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000015922501 523472170 /nfs/dbraw/zinc/47/21/70/523472170.db2.gz AREVBFQCLGCWGI-IMVLJIQESA-N 0 0 426.520 3.942 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000095532308 523557929 /nfs/dbraw/zinc/55/79/29/523557929.db2.gz PPQUYEOKURODEI-QFIPXVFZSA-N 0 0 431.492 3.869 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 ZINC000008926724 523793539 /nfs/dbraw/zinc/79/35/39/523793539.db2.gz FVKLQVVIOJMFNL-JOCHJYFZSA-N 0 0 439.508 3.960 50 30 IHEARN COC(=O)[C@@]1(c2ccccc2)CCN(C(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1 ZINC000328592571 523842971 /nfs/dbraw/zinc/84/29/71/523842971.db2.gz DUVLOMKUPCXLSY-DEOSSOPVSA-N 0 0 449.532 3.665 50 30 IHEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccco4)o3)cc2)C1 ZINC000036627941 524102711 /nfs/dbraw/zinc/10/27/11/524102711.db2.gz ZMPRFJGRWDYELZ-HNNXBMFYSA-N 0 0 426.498 3.839 50 30 IHEARN Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000013041935 524167893 /nfs/dbraw/zinc/16/78/93/524167893.db2.gz PELKJGJEUGGPJT-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3cccc(C)c3)CC2)o1 ZINC000021799689 524322937 /nfs/dbraw/zinc/32/29/37/524322937.db2.gz BDHPURAJQDBBEZ-ZHACJKMWSA-N 0 0 428.492 3.996 50 30 IHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1 ZINC000012784737 524406851 /nfs/dbraw/zinc/40/68/51/524406851.db2.gz AULFDLXJSQWKPK-UHFFFAOYSA-N 0 0 434.588 3.594 50 30 IHEARN COc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(OC)c1 ZINC000002294512 524467075 /nfs/dbraw/zinc/46/70/75/524467075.db2.gz DVUDYEFPWTZHTG-CYBMUJFWSA-N 0 0 427.219 3.837 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008273 524892369 /nfs/dbraw/zinc/89/23/69/524892369.db2.gz OVOSCVRTXZUEFT-HXUWFJFHSA-N 0 0 436.489 3.939 50 30 IHEARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000020486283 524995643 /nfs/dbraw/zinc/99/56/43/524995643.db2.gz GPGHZRXLXFLYIS-NSHDSACASA-N 0 0 434.930 3.968 50 30 IHEARN Cc1cc(N(CCC#N)C(=O)COC(=O)c2cccnc2N2CCCC2)ccc1Cl ZINC000036735165 525030843 /nfs/dbraw/zinc/03/08/43/525030843.db2.gz KEZCADFPZUIGFQ-UHFFFAOYSA-N 0 0 426.904 3.747 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198433 525228010 /nfs/dbraw/zinc/22/80/10/525228010.db2.gz YNOWFHDOHWLART-WAIKUNEKSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1ccc(Nc2nc(N=NCc3c[nH]c4ccccc34)nc(N3CCOCC3)n2)cc1 ZINC000008683291 525327615 /nfs/dbraw/zinc/32/76/15/525327615.db2.gz XFKXAGNCDBSLLL-MFKUBSTISA-N 0 0 428.500 3.688 50 30 IHEARN COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000000708820 525386810 /nfs/dbraw/zinc/38/68/10/525386810.db2.gz LHRKKMBWLJUNJS-ZHRRBRCNSA-N 0 0 441.524 3.727 50 30 biogenic IHEARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2[N+](=O)[O-])C1 ZINC000012643369 525388153 /nfs/dbraw/zinc/38/81/53/525388153.db2.gz NRZKNWZIYFOUFL-OKILXGFUSA-N 0 0 442.497 3.806 50 30 IHEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000040088489 525388743 /nfs/dbraw/zinc/38/87/43/525388743.db2.gz FZNIRUMNRWUHDL-UHFFFAOYSA-N 0 0 426.432 3.960 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN(C)Cc2nc3ccccc3s2)c1C#N ZINC000057290054 525682654 /nfs/dbraw/zinc/68/26/54/525682654.db2.gz LSIUELSUZOHBGC-KRWDZBQOSA-N 0 0 437.569 3.836 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000012677134 525684909 /nfs/dbraw/zinc/68/49/09/525684909.db2.gz YGRIOVVTWPRKQH-UHFFFAOYSA-N 0 0 435.557 3.857 50 30 IHEARN C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000021841647 525880838 /nfs/dbraw/zinc/88/08/38/525880838.db2.gz XJZQHNADICBJHY-AWEZNQCLSA-N 0 0 446.429 3.759 50 30 IHEARN COc1cccc(N2C[C@H](C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)CC2=O)c1 ZINC000012851369 526163786 /nfs/dbraw/zinc/16/37/86/526163786.db2.gz YKCFBOVKANFRQF-QGZVFWFLSA-N 0 0 432.505 3.606 50 30 IHEARN Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)C#Cc2ccccc2)C3)s1 ZINC000012243454 526182348 /nfs/dbraw/zinc/18/23/48/526182348.db2.gz CLELCUMOJVDTIE-UHFFFAOYSA-N 0 0 429.545 3.626 50 30 IHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000012912257 526275698 /nfs/dbraw/zinc/27/56/98/526275698.db2.gz QEIZNXQEGIYGIT-UHFFFAOYSA-N 0 0 436.343 3.750 50 30 IHEARN Cc1nc(-c2ccc(CCNC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)s2)cs1 ZINC000012396874 526569506 /nfs/dbraw/zinc/56/95/06/526569506.db2.gz BSEDGNQLGUWNBJ-UHFFFAOYSA-N 0 0 426.567 3.648 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317335 526604848 /nfs/dbraw/zinc/60/48/48/526604848.db2.gz SMDMXUJVZPSMEZ-QNWGQDPCSA-N 0 0 434.970 3.574 50 30 IHEARN N#Cc1ccc(CN2CCN(C(=O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)cc1 ZINC000012568899 526613805 /nfs/dbraw/zinc/61/38/05/526613805.db2.gz GFAOWAIKCCQKOP-UHFFFAOYSA-N 0 0 439.515 3.512 50 30 IHEARN N#Cc1ccc(NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)cc1Cl ZINC000012769755 526651141 /nfs/dbraw/zinc/65/11/41/526651141.db2.gz CTVUGMJKHXTOTM-UHFFFAOYSA-N 0 0 432.914 3.502 50 30 IHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O ZINC000021543441 526770513 /nfs/dbraw/zinc/77/05/13/526770513.db2.gz QFKQYXSGAYSAPJ-LJQANCHMSA-N 0 0 432.457 3.869 50 30 IHEARN [NH2+]=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc(C(F)(F)F)cc(=O)[n-]1 ZINC000095671152 526804925 /nfs/dbraw/zinc/80/49/25/526804925.db2.gz ZXDAKBNIYIBFPN-UHFFFAOYSA-N 0 0 433.234 3.885 50 30 IHEARN O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 ZINC000012195143 527103370 /nfs/dbraw/zinc/10/33/70/527103370.db2.gz OTQXZBYEFUKSSQ-LXYRJJAWSA-N 0 0 435.465 3.660 50 30 IHEARN Cc1nc2c3cc(Br)ccc3[nH]c2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000002223397 527114945 /nfs/dbraw/zinc/11/49/45/527114945.db2.gz TYGMOGNCOVVJOQ-AWQFTUOYSA-N 0 0 426.230 3.739 50 30 IHEARN O=c1cc(NN2C(=O)C[C@H](c3ccc(F)cc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376895 527482357 /nfs/dbraw/zinc/48/23/57/527482357.db2.gz NTGOLODAISGWAY-GOSISDBHSA-N 0 0 444.466 3.926 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000012323649 527607961 /nfs/dbraw/zinc/60/79/61/527607961.db2.gz QDRDOSLZZKOHMO-HXUWFJFHSA-N 0 0 436.899 3.864 50 30 IHEARN O=C(/C=C/c1cccc(Br)c1)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000012749667 527625061 /nfs/dbraw/zinc/62/50/61/527625061.db2.gz QSWSGKHQWQVWAK-RUDMXATFSA-N 0 0 430.298 3.583 50 30 IHEARN COc1ccc([C@](C#N)(CCCN2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1OC ZINC000000627647 555513183 /nfs/dbraw/zinc/51/31/83/555513183.db2.gz JYGFEJYVHWDDMD-VWLOTQADSA-N 0 0 439.556 3.952 50 30 IHEARN COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000669962 555530404 /nfs/dbraw/zinc/53/04/04/555530404.db2.gz HDXSIGUXLABGIQ-UHFFFAOYSA-N 0 0 449.532 3.904 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203857 555679660 /nfs/dbraw/zinc/67/96/60/555679660.db2.gz VSLUNCLOYSJTRX-UWJYYQICSA-N 0 0 440.496 3.921 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001213239 555683045 /nfs/dbraw/zinc/68/30/45/555683045.db2.gz XKHALFCTYDREBZ-XOBRGWDASA-N 0 0 446.887 3.938 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002055120 555730096 /nfs/dbraw/zinc/73/00/96/555730096.db2.gz ICROALRCPJOHOA-OAQYLSRUSA-N 0 0 441.524 3.657 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002387269 555774949 /nfs/dbraw/zinc/77/49/49/555774949.db2.gz VLHKJRRQXCXNNE-HXUWFJFHSA-N 0 0 436.386 3.589 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002775968 555817770 /nfs/dbraw/zinc/81/77/70/555817770.db2.gz WXHKPNXFGUTCAE-FQEVSTJZSA-N 0 0 433.888 3.616 50 30 IHEARN COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O ZINC000002890230 555859681 /nfs/dbraw/zinc/85/96/81/555859681.db2.gz BELCFSNXCMAJNK-JOCHJYFZSA-N 0 0 446.425 3.632 50 30 IHEARN C=CCNC(=O)N1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)c(C)c3)c2C1 ZINC000034757210 555902005 /nfs/dbraw/zinc/90/20/05/555902005.db2.gz KNUGXDQGTXIKAS-UHFFFAOYSA-N 0 0 425.508 3.960 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000004019582 555953134 /nfs/dbraw/zinc/95/31/34/555953134.db2.gz PSXZVRXTUAXLTB-IVZQSRNASA-N 0 0 437.492 3.633 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004786954 556011937 /nfs/dbraw/zinc/01/19/37/556011937.db2.gz LNPSSBMPBPXQBP-XWRIVVANSA-N 0 0 441.524 3.650 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000006784144 556103806 /nfs/dbraw/zinc/10/38/06/556103806.db2.gz FWFHVRROXUHREZ-OAQYLSRUSA-N 0 0 425.481 3.709 50 30 IHEARN Cn1nc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1C(F)(F)F ZINC000002781411 556138114 /nfs/dbraw/zinc/13/81/14/556138114.db2.gz SEALIGXWWTUYTI-UHFFFAOYSA-N 0 0 439.266 3.632 50 30 IHEARN COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000008386588 556162108 /nfs/dbraw/zinc/16/21/08/556162108.db2.gz SHYQDLIVBDIJEG-HYARGMPZSA-N 0 0 434.460 3.578 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1 ZINC000008441625 556176802 /nfs/dbraw/zinc/17/68/02/556176802.db2.gz VXQFKJGCCBCXHX-JOTOCRJQSA-N 0 0 425.506 3.829 50 30 IHEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3C=CCC[C@@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453228 556184112 /nfs/dbraw/zinc/18/41/12/556184112.db2.gz YFMCCSJZZASRKC-OUDXUNEISA-N 0 0 429.472 3.681 50 30 IHEARN CCOc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1OC ZINC000008456349 556186299 /nfs/dbraw/zinc/18/62/99/556186299.db2.gz DUVDEAZSBYUBJU-YDZHTSKRSA-N 0 0 425.468 3.674 50 30 IHEARN COc1c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cccc1[N+](=O)[O-] ZINC000008702664 556201118 /nfs/dbraw/zinc/20/11/18/556201118.db2.gz HIKOPPIAPYHNDJ-HYARGMPZSA-N 0 0 434.460 3.578 50 30 IHEARN CCCCOC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000009082850 556245065 /nfs/dbraw/zinc/24/50/65/556245065.db2.gz CKCNOXHBMGAAJA-UHFFFAOYSA-N 0 0 434.492 3.678 50 30 IHEARN COc1ccccc1C=CC=NN1C(=S)N=NC1c1cc(OC)c(OC)c(OC)c1 ZINC000009318510 556280452 /nfs/dbraw/zinc/28/04/52/556280452.db2.gz JCKNJSVXHCFVTI-GOBVOVFGSA-N 0 0 426.498 3.816 50 30 IHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009450647 556292806 /nfs/dbraw/zinc/29/28/06/556292806.db2.gz ACJHDSRBMKRDNF-VFNWGFHPSA-N 0 0 432.480 3.720 50 30 IHEARN C=CCn1c(SC[C@@H](O)COc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000032750917 556313127 /nfs/dbraw/zinc/31/31/27/556313127.db2.gz TYGXPOWONFEQSF-OXJNMPFZSA-N 0 0 443.500 3.648 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843050 556317855 /nfs/dbraw/zinc/31/78/55/556317855.db2.gz VONQXQIQEGLANZ-HGRLKPHYSA-N 0 0 427.551 3.600 50 30 IHEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3F)c2)C1 ZINC000032860236 556447221 /nfs/dbraw/zinc/44/72/21/556447221.db2.gz HFTJACFUCHXKGM-HZPDHXFCSA-N 0 0 430.501 3.721 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000028628009 556457341 /nfs/dbraw/zinc/45/73/41/556457341.db2.gz GGCCALMOMZYBBA-QRQCRPRQSA-N 0 0 427.460 3.579 50 30 IHEARN C=CCN(Cc1cccs1)C(=O)CCn1cnc2ccc(Br)cc2c1=O ZINC000032898830 556516899 /nfs/dbraw/zinc/51/68/99/556516899.db2.gz VBKMAAXGCIWYAV-UHFFFAOYSA-N 0 0 432.343 3.825 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000015952849 556569033 /nfs/dbraw/zinc/56/90/33/556569033.db2.gz AFMUKYGHMBPTNZ-RWAHWCJQSA-N 0 0 449.503 3.776 50 30 IHEARN N#Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(-c4noc(C5CC5)n4)cc3)CC2)cc1 ZINC000032971501 556589278 /nfs/dbraw/zinc/58/92/78/556589278.db2.gz RUEPFVJGEBEXTI-UHFFFAOYSA-N 0 0 441.491 3.977 50 30 IHEARN COc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972280 556590351 /nfs/dbraw/zinc/59/03/51/556590351.db2.gz GAYLOFUMDSMMPO-UHFFFAOYSA-N 0 0 434.544 3.510 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2)c1C ZINC000032971924 556590569 /nfs/dbraw/zinc/59/05/69/556590569.db2.gz HGUVRWINDABVSK-UHFFFAOYSA-N 0 0 432.528 3.876 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)cc2)cc1F ZINC000016736499 556633543 /nfs/dbraw/zinc/63/35/43/556633543.db2.gz JWXUTTASIZURHO-OAQYLSRUSA-N 0 0 434.423 3.713 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011913813 556672505 /nfs/dbraw/zinc/67/25/05/556672505.db2.gz XWRRDZVZRWMSDY-LPHOPBHVSA-N 0 0 445.562 3.637 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017316788 556675286 /nfs/dbraw/zinc/67/52/86/556675286.db2.gz YPQSLXIDUBLOER-OAHLLOKOSA-N 0 0 426.498 3.991 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000019209004 556708128 /nfs/dbraw/zinc/70/81/28/556708128.db2.gz BJCGBGZBKSPAEL-QHCPKHFHSA-N 0 0 434.536 3.604 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)s1 ZINC000013720556 556717062 /nfs/dbraw/zinc/71/70/62/556717062.db2.gz HALJOEUGEKGSFV-INIZCTEOSA-N 0 0 428.539 3.687 50 30 IHEARN CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019227898 556717306 /nfs/dbraw/zinc/71/73/06/556717306.db2.gz HENVBAUQOMXNRX-FQEVSTJZSA-N 0 0 442.468 3.879 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c(OC)c1 ZINC000013724881 556719377 /nfs/dbraw/zinc/71/93/77/556719377.db2.gz IYKPUJHPQQLMOZ-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000002616394 556800272 /nfs/dbraw/zinc/80/02/72/556800272.db2.gz VIKKVINXJVUAOP-QHCPKHFHSA-N 0 0 449.536 3.810 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC ZINC000019634116 556834018 /nfs/dbraw/zinc/83/40/18/556834018.db2.gz FJAISKBNFCNGLG-ZKYUUJBMSA-N 0 0 441.524 3.652 50 30 IHEARN CCNc1nc(NN=Cc2c(O)ccc3ccccc32)nc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000334160769 556836640 /nfs/dbraw/zinc/83/66/40/556836640.db2.gz MCLLXFOUFSFPOF-ZMOGYAJESA-N 0 0 444.455 3.682 50 30 IHEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000033088690 556857946 /nfs/dbraw/zinc/85/79/46/556857946.db2.gz NEPPQKYIDCZCKY-UHFFFAOYSA-N 0 0 447.516 3.660 50 30 IHEARN N#Cc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)c1 ZINC000033170502 556885875 /nfs/dbraw/zinc/88/58/75/556885875.db2.gz BXJAVYFYHNWHSL-UHFFFAOYSA-N 0 0 431.839 3.729 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019804954 556918038 /nfs/dbraw/zinc/91/80/38/556918038.db2.gz HHOZRFFOHFQWQF-OSPHWJPCSA-N 0 0 447.487 3.959 50 30 IHEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NCc2ccccn2)c1 ZINC000046125480 557037901 /nfs/dbraw/zinc/03/79/01/557037901.db2.gz LAWHOBAKUSKTNX-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc1Cl ZINC000046126176 557038144 /nfs/dbraw/zinc/03/81/44/557038144.db2.gz MAGZWDDGABXCBL-UHFFFAOYSA-N 0 0 438.871 3.870 50 30 IHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046134700 557041269 /nfs/dbraw/zinc/04/12/69/557041269.db2.gz ADASYWVBSLQIKO-UHFFFAOYSA-N 0 0 432.927 3.572 50 30 IHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(F)(F)F)c2)cc1C ZINC000046140709 557042001 /nfs/dbraw/zinc/04/20/01/557042001.db2.gz GCUPCHATCSDFBA-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 ZINC000046133050 557043028 /nfs/dbraw/zinc/04/30/28/557043028.db2.gz YGDXCCFKAGWODI-MRXNPFEDSA-N 0 0 435.402 3.811 50 30 IHEARN N#Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc4nsnc43)c2)cc1 ZINC000033293228 557076333 /nfs/dbraw/zinc/07/63/33/557076333.db2.gz KTEDHOAVCZWUDF-UHFFFAOYSA-N 0 0 435.490 3.616 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C(C)C)s3)nc21 ZINC000002746291 557130199 /nfs/dbraw/zinc/13/01/99/557130199.db2.gz ZJMWCWLINSAGMS-UHFFFAOYSA-N 0 0 425.543 3.871 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009068302 557134970 /nfs/dbraw/zinc/13/49/70/557134970.db2.gz CVUSWDABROVLAF-JOCHJYFZSA-N 0 0 446.459 3.583 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000017992953 557136916 /nfs/dbraw/zinc/13/69/16/557136916.db2.gz YAGSYHGEKNIZQH-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC)cc1 ZINC000100821229 557187656 /nfs/dbraw/zinc/18/76/56/557187656.db2.gz IJKPRRPOHXNXEG-FCQUAONHSA-N 0 0 441.578 3.827 50 30 IHEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Cl)cc1Cl ZINC000100874623 557196805 /nfs/dbraw/zinc/19/68/05/557196805.db2.gz LTIXDGUSRVMSQN-FXBPSFAMSA-N 0 0 442.349 3.584 50 30 IHEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100893764 557199007 /nfs/dbraw/zinc/19/90/07/557199007.db2.gz CQSIQOVXDZGXEC-QPLCGJKRSA-N 0 0 439.496 3.884 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3[N+](=O)[O-])C2)cc1OC ZINC000018198074 557250042 /nfs/dbraw/zinc/25/00/42/557250042.db2.gz XZWSGQQLDKUBCW-RCDICMHDSA-N 0 0 447.451 3.619 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299251 557270850 /nfs/dbraw/zinc/27/08/50/557270850.db2.gz LRVLCCZCUUZEFC-LNQCCUSDSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303100 557271199 /nfs/dbraw/zinc/27/11/99/557271199.db2.gz DBLBXGQHUZWWIB-FZVFMAQTSA-N 0 0 448.997 3.570 50 30 IHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@@H](COC)C1 ZINC000101434153 557285411 /nfs/dbraw/zinc/28/54/11/557285411.db2.gz NOCUESQMHUOVFP-NHCUHLMSSA-N 0 0 439.641 3.543 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1cccs1 ZINC000002860417 557312822 /nfs/dbraw/zinc/31/28/22/557312822.db2.gz JTUYSFQFRHQHMU-LBPRGKRZSA-N 0 0 448.599 3.512 50 30 IHEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102374326 557321468 /nfs/dbraw/zinc/32/14/68/557321468.db2.gz CJSWWZJBHPOQBO-JBCNATCCSA-N 0 0 435.480 3.775 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCC=C)c(OC)c4)c(=O)n3n2)cc1 ZINC000033168328 557326289 /nfs/dbraw/zinc/32/62/89/557326289.db2.gz BYYKXCGHQAGDBC-RCCKNPSSSA-N 0 0 447.516 3.504 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000102537500 557346015 /nfs/dbraw/zinc/34/60/15/557346015.db2.gz NVACZRCMBGCJBW-MOBKVPTQSA-N 0 0 449.459 3.927 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1 ZINC000102510598 557349826 /nfs/dbraw/zinc/34/98/26/557349826.db2.gz OVKQYXLUHCTDBP-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102565085 557354427 /nfs/dbraw/zinc/35/44/27/557354427.db2.gz UEXLBCNLFQXHSK-JBCNATCCSA-N 0 0 447.447 3.876 50 30 IHEARN O=C([O-])c1ccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000102590611 557356931 /nfs/dbraw/zinc/35/69/31/557356931.db2.gz HCFQBXRKKMVRCD-LJQANCHMSA-N 0 0 442.947 3.617 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F ZINC000102647007 557360943 /nfs/dbraw/zinc/36/09/43/557360943.db2.gz XBCFBCDXMWAPIA-FEETXENISA-N 0 0 425.456 3.607 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F ZINC000102647008 557360993 /nfs/dbraw/zinc/36/09/93/557360993.db2.gz XBCFBCDXMWAPIA-ZFGYKHQWSA-N 0 0 425.456 3.607 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102650443 557361361 /nfs/dbraw/zinc/36/13/61/557361361.db2.gz QOWBBKLGJYYQST-PNHZJWGWSA-N 0 0 442.471 3.733 50 30 IHEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 ZINC000102706348 557366593 /nfs/dbraw/zinc/36/65/93/557366593.db2.gz LKTCECPFBNJIFW-ZXBXCRBPSA-N 0 0 433.533 3.868 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1C ZINC000102713966 557374473 /nfs/dbraw/zinc/37/44/73/557374473.db2.gz GAMNJDUIVKWXCQ-MRJHHRETSA-N 0 0 434.448 3.935 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102737822 557379789 /nfs/dbraw/zinc/37/97/89/557379789.db2.gz OLVFSKWHDRCTIS-GHNGSUTGSA-N 0 0 440.500 3.608 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000102804641 557386512 /nfs/dbraw/zinc/38/65/12/557386512.db2.gz RWNIKUIKNBHXKZ-HOGKFDNTSA-N 0 0 446.434 3.614 50 30 IHEARN CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102806400 557387156 /nfs/dbraw/zinc/38/71/56/557387156.db2.gz FDLNKROYTVNBJG-YDJIHCHBSA-N 0 0 449.419 3.916 50 30 IHEARN CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102806304 557387288 /nfs/dbraw/zinc/38/72/88/557387288.db2.gz ZZDRLHGVQSWUFI-YDJIHCHBSA-N 0 0 449.419 3.916 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102857349 557398805 /nfs/dbraw/zinc/39/88/05/557398805.db2.gz KIKPCDZEPHDSJC-DRIIDJKOSA-N 0 0 443.883 3.655 50 30 IHEARN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102859979 557399780 /nfs/dbraw/zinc/39/97/80/557399780.db2.gz DIAOQGLVPHQUBT-MRJHHRETSA-N 0 0 435.480 3.777 50 30 IHEARN CCOc1cc(/C=C\C(=O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000033527596 557404290 /nfs/dbraw/zinc/40/42/90/557404290.db2.gz RLDZXQIMZYIIMN-YHYXMXQVSA-N 0 0 448.313 3.917 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102885747 557409447 /nfs/dbraw/zinc/40/94/47/557409447.db2.gz WTTZJBJXFJPTMR-AYWGPLOBSA-N 0 0 442.471 3.517 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102925967 557410105 /nfs/dbraw/zinc/41/01/05/557410105.db2.gz VAUSENIJFDAUTF-JXQDGVRSSA-N 0 0 427.884 3.949 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102930549 557413910 /nfs/dbraw/zinc/41/39/10/557413910.db2.gz JQFSEEBTUFVFMP-MRJHHRETSA-N 0 0 425.481 3.558 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000103730222 557440894 /nfs/dbraw/zinc/44/08/94/557440894.db2.gz NRUZOIJKHKPOIX-YMYHBSLRSA-N 0 0 448.997 3.964 50 30 IHEARN CCN1C(=O)/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)S/C1=N/c1ccc(OC)cc1 ZINC000105976612 557512502 /nfs/dbraw/zinc/51/25/02/557512502.db2.gz VPDOKYKSTXSHEL-QTFLQNGUSA-N 0 0 429.454 3.942 50 30 IHEARN CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000008617951 562959707 /nfs/dbraw/zinc/95/97/07/562959707.db2.gz YQFLJMQTMJQNLA-ZMOGYAJESA-N 0 0 436.390 3.556 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000015890535 563018247 /nfs/dbraw/zinc/01/82/47/563018247.db2.gz HIMZMMQCWTUDBM-PMFSDDQESA-N 0 0 442.990 3.530 50 30 IHEARN CCN(Cc1ccccc1)c1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000921370 568637398 /nfs/dbraw/zinc/63/73/98/568637398.db2.gz PXJMUYYXVZQMAI-OAQYLSRUSA-N 0 0 442.519 3.654 50 30 IHEARN COc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)NCCC#N)cc2)cc1 ZINC000025147624 568641449 /nfs/dbraw/zinc/64/14/49/568641449.db2.gz DORFCINBOVVGMT-UHFFFAOYSA-N 0 0 442.479 3.858 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1 ZINC000086057608 568642847 /nfs/dbraw/zinc/64/28/47/568642847.db2.gz BDBOBJPZHPYNFQ-KRWDZBQOSA-N 0 0 435.480 3.687 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959803 568646577 /nfs/dbraw/zinc/64/65/77/568646577.db2.gz OOSBQAYFWDPXFF-MRXNPFEDSA-N 0 0 425.510 3.811 50 30 IHEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000257350420 568731303 /nfs/dbraw/zinc/73/13/03/568731303.db2.gz XIFOPRUQTNRWFJ-QHAPXMKLSA-N 0 0 430.541 3.808 50 30 IHEARN C=CCN(CC=C)C(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 ZINC000015183742 568732135 /nfs/dbraw/zinc/73/21/35/568732135.db2.gz ZWVVQLQPFMXNQP-UHFFFAOYSA-N 0 0 449.580 3.553 50 30 IHEARN N=C(NN=Cc1ccccc1O)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000004017545 568758551 /nfs/dbraw/zinc/75/85/51/568758551.db2.gz PQUFGJUBXHHMJM-XYJSHWMKSA-N 0 0 437.308 3.623 50 30 IHEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc3oc4ccccc4c3cc2O)CC1 ZINC000025763971 568779660 /nfs/dbraw/zinc/77/96/60/568779660.db2.gz GNQHLZFUBOCMTK-UHFFFAOYSA-N 0 0 447.516 3.670 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1OC ZINC000032123816 568781676 /nfs/dbraw/zinc/78/16/76/568781676.db2.gz VASYNMNEYBQYJV-IIMRFPQDSA-N 0 0 444.491 3.519 50 30 biogenic IHEARN C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccccc1 ZINC000001388378 568784713 /nfs/dbraw/zinc/78/47/13/568784713.db2.gz ZFGXELBYXHIVBQ-UHFFFAOYSA-N 0 0 434.974 3.888 50 30 IHEARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(C#N)cc1OCC ZINC000019181748 568789771 /nfs/dbraw/zinc/78/97/71/568789771.db2.gz LKMOFRVAONERMG-UHFFFAOYSA-N 0 0 426.498 3.886 50 30 IHEARN N#CCOc1ccc(NC(=O)C(=O)N[C@H](Cc2cccc(F)c2)c2cccc(F)c2)cc1 ZINC000084372365 568797504 /nfs/dbraw/zinc/79/75/04/568797504.db2.gz OMBUSIFKQWPWEB-JOCHJYFZSA-N 0 0 435.430 3.906 50 30 IHEARN CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000015635032 568800156 /nfs/dbraw/zinc/80/01/56/568800156.db2.gz KGPCNTSLNCKZBL-XOBRGWDASA-N 0 0 427.888 3.538 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2c(C)cc(C)cc2C)C1=O ZINC000008921497 568817676 /nfs/dbraw/zinc/81/76/76/568817676.db2.gz OUFKQNUTTJADRK-JOCHJYFZSA-N 0 0 426.310 3.815 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009260510 568818447 /nfs/dbraw/zinc/81/84/47/568818447.db2.gz ABZNNORIZMFXPB-UHFFFAOYSA-N 0 0 425.470 3.682 50 30 IHEARN C=CCN(CC=C)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c21 ZINC000011789540 568820548 /nfs/dbraw/zinc/82/05/48/568820548.db2.gz BZKROIRWZRHMBE-UHFFFAOYSA-N 0 0 436.487 3.623 50 30 IHEARN CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1 ZINC000011913238 568821030 /nfs/dbraw/zinc/82/10/30/568821030.db2.gz NBKRDKIDBJSPFG-VWLOTQADSA-N 0 0 439.515 3.887 50 30 IHEARN C=CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OCC ZINC000013880990 568824479 /nfs/dbraw/zinc/82/44/79/568824479.db2.gz DUBJDRCZGTZLDV-LCYFTJDESA-N 0 0 445.278 3.921 50 30 IHEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000015782733 568826334 /nfs/dbraw/zinc/82/63/34/568826334.db2.gz FQEXIJZJRGRZCF-UHFFFAOYSA-N 0 0 430.936 3.665 50 30 IHEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000015782741 568826566 /nfs/dbraw/zinc/82/65/66/568826566.db2.gz FREVFSVPSDBOHW-UHFFFAOYSA-N 0 0 444.963 3.782 50 30 IHEARN C=C(C)CSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 ZINC000015839573 568828665 /nfs/dbraw/zinc/82/86/65/568828665.db2.gz BKBQAMNNGWHMLS-UHFFFAOYSA-N 0 0 438.553 3.623 50 30 IHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O ZINC000016903606 568830435 /nfs/dbraw/zinc/83/04/35/568830435.db2.gz QBGCWXKGTMHXJJ-SJORKVTESA-N 0 0 425.916 3.632 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)C(=O)NC1=S ZINC000001155178 568833276 /nfs/dbraw/zinc/83/32/76/568833276.db2.gz QIJGGSASIJCUBS-LDADJPATSA-N 0 0 440.496 3.616 50 30 IHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000002215917 568834866 /nfs/dbraw/zinc/83/48/66/568834866.db2.gz HMZCMAMLXIVHFS-UHFFFAOYSA-N 0 0 430.555 3.864 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(C)cc(C)c2)NCc2ccccn2)cc1 ZINC000015828048 568841069 /nfs/dbraw/zinc/84/10/69/568841069.db2.gz IWNPAGJECXZUNA-UHFFFAOYSA-N 0 0 429.524 3.542 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)cc2Cl)NCc2cccnc2)cc1 ZINC000015828099 568841132 /nfs/dbraw/zinc/84/11/32/568841132.db2.gz LXPZCTQZKZFQOA-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)c2nc3ccccc3[nH]2)cc1OC ZINC000006162704 568849077 /nfs/dbraw/zinc/84/90/77/568849077.db2.gz NUNRMEHAEVHLPY-XDHOZWIPSA-N 0 0 428.448 3.629 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176906 568852460 /nfs/dbraw/zinc/85/24/60/568852460.db2.gz VNSXIHCHNYGLLH-QFIPXVFZSA-N 0 0 446.459 3.583 50 30 IHEARN COc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1NC(C)=O ZINC000023055219 568859182 /nfs/dbraw/zinc/85/91/82/568859182.db2.gz GZRLKSVXQRUXED-UHFFFAOYSA-N 0 0 426.519 3.916 50 30 IHEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 ZINC000024611408 568860554 /nfs/dbraw/zinc/86/05/54/568860554.db2.gz IOWWXFLDGSRZJH-UHFFFAOYSA-N 0 0 428.554 3.740 50 30 IHEARN CN(/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000016044501 568868585 /nfs/dbraw/zinc/86/85/85/568868585.db2.gz PCIQNIITNOSPHL-LSDHQDQOSA-N 0 0 448.953 3.796 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000016474703 568906766 /nfs/dbraw/zinc/90/67/66/568906766.db2.gz OPIVIYORLJELQT-ZDUSSCGKSA-N 0 0 426.498 3.742 50 30 IHEARN Cc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)nc2C#N)cc1 ZINC000026841744 568917990 /nfs/dbraw/zinc/91/79/90/568917990.db2.gz RFTUJUZLGKZHGY-BRYYZUPOSA-N 0 0 426.523 3.979 50 30 IHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)ccc43)CC2)cc1 ZINC000064473621 568930553 /nfs/dbraw/zinc/93/05/53/568930553.db2.gz XUVSERDYTQYMPA-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN C=CCN1c2ccc(Br)cc2[C@@]2(NCCc3c4cc(OC)ccc4[nH]c32)C1=O ZINC000020064246 568930636 /nfs/dbraw/zinc/93/06/36/568930636.db2.gz QODMXAMSUSWFDC-QFIPXVFZSA-N 0 0 438.325 3.861 50 30 biogenic IHEARN N#Cc1nc(-c2ccccc2)oc1N=NCc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 ZINC000027025030 568939213 /nfs/dbraw/zinc/93/92/13/568939213.db2.gz KRJPJMNLTGWZGI-CFRMEGHHSA-N 0 0 433.449 3.567 50 30 IHEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 ZINC000007104775 569132696 /nfs/dbraw/zinc/13/26/96/569132696.db2.gz YFXDTCDOULJUES-JOCHJYFZSA-N 0 0 426.590 3.713 50 30 IHEARN CCOc1cc(/C=C/C(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)ccc1OC ZINC000065590259 569139939 /nfs/dbraw/zinc/13/99/39/569139939.db2.gz WOCYSXAGIUKTIV-SSVWKNEZSA-N 0 0 437.521 3.519 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000016956560 569167559 /nfs/dbraw/zinc/16/75/59/569167559.db2.gz APHXCOPRBSLDET-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN O=C(CON=Cc1cccc(OCc2ccncc2)c1)Nc1ccc2c(c1)OCCCO2 ZINC000252452656 569184325 /nfs/dbraw/zinc/18/43/25/569184325.db2.gz ULHKMFSOJSIBID-UHFFFAOYSA-N 0 0 433.464 3.811 50 30 IHEARN CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191888 569190692 /nfs/dbraw/zinc/19/06/92/569190692.db2.gz XFJHEMDMGIKTPT-BTDLBPIBSA-N 0 0 433.452 3.724 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(F)cc3)S2)cc1 ZINC000252617025 569197713 /nfs/dbraw/zinc/19/77/13/569197713.db2.gz KKPVBBCUOMCYRP-KRWDZBQOSA-N 0 0 429.473 3.593 50 30 IHEARN COc1cccc(CN=Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000252620860 569201689 /nfs/dbraw/zinc/20/16/89/569201689.db2.gz MNVYJMSPRGCHGD-UHFFFAOYSA-N 0 0 444.499 3.886 50 30 IHEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2C)c1=O ZINC000002690029 569212612 /nfs/dbraw/zinc/21/26/12/569212612.db2.gz IPEKKJUVZPASEF-UHFFFAOYSA-N 0 0 439.515 3.636 50 30 IHEARN CCc1c(C)sc(N[C@](NC(=O)c2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002283987 569263759 /nfs/dbraw/zinc/26/37/59/569263759.db2.gz DFLZCSBCCIPDCP-GOSISDBHSA-N 0 0 425.432 3.764 50 30 IHEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1 ZINC000253369956 569263964 /nfs/dbraw/zinc/26/39/64/569263964.db2.gz KNFCDTPRASSALT-RLLQIKCJSA-N 0 0 428.458 3.801 50 30 IHEARN C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002344269 569275389 /nfs/dbraw/zinc/27/53/89/569275389.db2.gz VBYVZASMHUUGIH-IBGZPJMESA-N 0 0 447.926 3.946 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cnccn1 ZINC000002349478 569282187 /nfs/dbraw/zinc/28/21/87/569282187.db2.gz OHZHNCKCFRUJER-UHFFFAOYSA-N 0 0 430.921 3.622 50 30 IHEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000009328256 569295562 /nfs/dbraw/zinc/29/55/62/569295562.db2.gz FZZNAXBWCSVHST-AWEZNQCLSA-N 0 0 437.500 3.775 50 30 IHEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]c(=O)c1Cc1ccccc1 ZINC000011905577 569303290 /nfs/dbraw/zinc/30/32/90/569303290.db2.gz NYGFFDYYTWGUBC-UHFFFAOYSA-N 0 0 436.562 3.822 50 30 IHEARN CCOC(=O)c1ncc(C(=O)NC2CCN(C(=O)[C@H](CC)c3ccccc3)CC2)s1 ZINC000328590171 569316848 /nfs/dbraw/zinc/31/68/48/569316848.db2.gz ZPTPNTJYWALLER-QGZVFWFLSA-N 0 0 429.542 3.809 50 30 IHEARN COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(CN4CCNC(=O)C4)c3)no2)c1 ZINC000328594126 569317598 /nfs/dbraw/zinc/31/75/98/569317598.db2.gz RZIDNBFAPMSABT-UHFFFAOYSA-N 0 0 436.468 3.767 50 30 IHEARN O=C(Cc1nc2ccc(C(=O)NCc3ccncc3)cc2[nH]c1=O)c1ccc(Cl)cc1 ZINC000020177000 569354543 /nfs/dbraw/zinc/35/45/43/569354543.db2.gz WQJOMPLKXBQDEW-NDENLUEZSA-N 0 0 432.867 3.796 50 30 IHEARN Cc1cccc(C(=O)N=c2c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)c1 ZINC000020294853 569359426 /nfs/dbraw/zinc/35/94/26/569359426.db2.gz GYNMKFRKOHJUCK-UHFFFAOYSA-N 0 0 425.492 3.535 50 30 IHEARN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C/c1cccc(F)c1)O2 ZINC000095916632 569375115 /nfs/dbraw/zinc/37/51/15/569375115.db2.gz IDHCIVATORIOLR-XKZIYDEJSA-N 0 0 438.499 3.625 50 30 IHEARN C=CCOc1ccc(/C=C\C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC ZINC000096315668 569392709 /nfs/dbraw/zinc/39/27/09/569392709.db2.gz HEDHIMNPBZBQPK-FYEXEBAFSA-N 0 0 434.536 3.623 50 30 IHEARN C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O ZINC000002646867 569414340 /nfs/dbraw/zinc/41/43/40/569414340.db2.gz YTRLDHMXTLVPNO-UHFFFAOYSA-N 0 0 431.558 3.851 50 30 IHEARN Cn1ncc(C#N)c1NC(=O)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl ZINC000002874509 569423870 /nfs/dbraw/zinc/42/38/70/569423870.db2.gz CFYWPVDKAFFIKI-UHFFFAOYSA-N 0 0 445.792 3.926 50 30 IHEARN CCCCCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc21 ZINC000002933418 569426279 /nfs/dbraw/zinc/42/62/79/569426279.db2.gz RITNSNKKVSGSJC-KRWDZBQOSA-N 0 0 447.601 3.791 50 30 IHEARN CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)c2c([nH]nc2OC(C)(C)C)C[C@@]1(C)O ZINC000226760163 569429238 /nfs/dbraw/zinc/42/92/38/569429238.db2.gz QAVITJVFLRRINX-YIGJPRQDSA-N 0 0 425.529 3.856 50 30 IHEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)c1 ZINC000029793376 569433527 /nfs/dbraw/zinc/43/35/27/569433527.db2.gz ULUFJBMPWVPSAT-UHFFFAOYSA-N 0 0 427.551 3.759 50 30 IHEARN C=CCSc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)n1CC ZINC000003125381 569440587 /nfs/dbraw/zinc/44/05/87/569440587.db2.gz YEMOWHUBOFASBF-IBGZPJMESA-N 0 0 446.573 3.978 50 30 IHEARN N#Cc1c(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)sc2c1CCCCC2 ZINC000003307870 569445290 /nfs/dbraw/zinc/44/52/90/569445290.db2.gz PDYMSNSLEPGAGH-XMMPIXPASA-N 0 0 448.548 3.611 50 30 IHEARN Cc1cccc(C)c1-n1c(SCCC#N)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 ZINC000003353516 569447507 /nfs/dbraw/zinc/44/75/07/569447507.db2.gz MESWXUKGBASSGL-UHFFFAOYSA-N 0 0 441.582 3.807 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2-c2ccccc2)c1 ZINC000003367650 569448229 /nfs/dbraw/zinc/44/82/29/569448229.db2.gz BHWBHXMRVVYJHU-MRXNPFEDSA-N 0 0 441.582 3.969 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1 ZINC000003372896 569448546 /nfs/dbraw/zinc/44/85/46/569448546.db2.gz HQQYKKSYHHFLBC-UHFFFAOYSA-N 0 0 439.566 3.511 50 30 IHEARN CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)cc(OC)c3O)cc2)CC1 ZINC000004120986 569459966 /nfs/dbraw/zinc/45/99/66/569459966.db2.gz XFCGHTXAQMEXIS-OEAKJJBVSA-N 0 0 446.345 3.973 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccccc1 ZINC000004199882 569460900 /nfs/dbraw/zinc/46/09/00/569460900.db2.gz PWVUUBCSUNRRQI-FQEVSTJZSA-N 0 0 427.504 3.786 50 30 IHEARN O=[N+]([O-])c1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)ccc1Cl ZINC000008386740 569462743 /nfs/dbraw/zinc/46/27/43/569462743.db2.gz ZBOHYBVHHWFCGH-DNTJNYDQSA-N 0 0 428.771 3.903 50 30 IHEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(O)c2)nc2sc3c(c2c1=O)CCC3 ZINC000008704580 569470253 /nfs/dbraw/zinc/47/02/53/569470253.db2.gz KESSLTQGHIMEPJ-UHFFFAOYSA-N 0 0 427.551 3.959 50 30 IHEARN Cc1cc(SCC(=O)N2CC(=O)Nc3ccccc32)n2c3ccccc3nc2c1C#N ZINC000008706381 569470501 /nfs/dbraw/zinc/47/05/01/569470501.db2.gz VVWSENZMSLBYCM-UHFFFAOYSA-N 0 0 427.489 3.745 50 30 IHEARN CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCCSCc1ccccc1C#N ZINC000008718891 569471334 /nfs/dbraw/zinc/47/13/34/569471334.db2.gz JPNSSSATECTNLL-HXUWFJFHSA-N 0 0 431.508 3.640 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccncc1 ZINC000008753262 569473711 /nfs/dbraw/zinc/47/37/11/569473711.db2.gz VLIXKQPJRVGHRR-HNNXBMFYSA-N 0 0 433.537 3.799 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000008837052 569478133 /nfs/dbraw/zinc/47/81/33/569478133.db2.gz YOUUUBGPDBHMBH-FQEVSTJZSA-N 0 0 429.469 3.610 50 30 IHEARN COc1ccc(-c2nnc(S/C(=N/Nc3cccc([N+](=O)[O-])c3)C(C)=O)n2C)cc1 ZINC000008837766 569478262 /nfs/dbraw/zinc/47/82/62/569478262.db2.gz NPDRNGJZFJQZFV-RELWKKBWSA-N 0 0 426.458 3.506 50 30 IHEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c(OC)c1OC ZINC000008917949 569486136 /nfs/dbraw/zinc/48/61/36/569486136.db2.gz NASITEJAESICPZ-GRSHGNNSSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000008974758 569492971 /nfs/dbraw/zinc/49/29/71/569492971.db2.gz SABREFGEHVBTCU-RKRZTECPSA-N 0 0 428.526 3.537 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009018947 569496818 /nfs/dbraw/zinc/49/68/18/569496818.db2.gz NYFPJDQGJXZOKJ-GOSISDBHSA-N 0 0 430.298 3.718 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1 ZINC000009031694 569497162 /nfs/dbraw/zinc/49/71/62/569497162.db2.gz NBDXGVYLXQUVCZ-AWEZNQCLSA-N 0 0 438.509 3.988 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCc3cccs3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040267623 569497481 /nfs/dbraw/zinc/49/74/81/569497481.db2.gz FXUMKZRTCHCXIW-UHFFFAOYSA-N 0 0 432.527 3.963 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000009069985 569500066 /nfs/dbraw/zinc/50/00/66/569500066.db2.gz RPNHUTRSBMYTJU-QFIPXVFZSA-N 0 0 438.524 3.542 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1 ZINC000009184953 569510032 /nfs/dbraw/zinc/51/00/32/569510032.db2.gz OUHZHLLVRZLNNP-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN C=CCn1c(COc2ccccc2OC)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000009262763 569517070 /nfs/dbraw/zinc/51/70/70/569517070.db2.gz JIJMVONEATYKRW-UHFFFAOYSA-N 0 0 435.509 3.581 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000009270627 569517679 /nfs/dbraw/zinc/51/76/79/569517679.db2.gz HWYQAZLGBITSNC-AYWGPLOBSA-N 0 0 446.503 3.577 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000009271938 569517825 /nfs/dbraw/zinc/51/78/25/569517825.db2.gz HDSNRDRKRFPXDT-IFXJQAMLSA-N 0 0 429.494 3.523 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009289942 569519648 /nfs/dbraw/zinc/51/96/48/569519648.db2.gz GCEURSFUFUWOBZ-UHFFFAOYSA-N 0 0 445.570 3.952 50 30 IHEARN COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000009310619 569521755 /nfs/dbraw/zinc/52/17/55/569521755.db2.gz OULIXPYBDSSDBX-FSJBWODESA-N 0 0 441.440 3.522 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000009328230 569522829 /nfs/dbraw/zinc/52/28/29/569522829.db2.gz DRCDWBRFGMKXIZ-OAQYLSRUSA-N 0 0 425.481 3.794 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009350139 569524834 /nfs/dbraw/zinc/52/48/34/569524834.db2.gz VXPWAKMZZHVGGY-FQEVSTJZSA-N 0 0 432.432 3.861 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1 ZINC000009360715 569525796 /nfs/dbraw/zinc/52/57/96/569525796.db2.gz VJJLGPAVXCRHRM-BTYIYWSLSA-N 0 0 449.532 3.937 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009425216 569533131 /nfs/dbraw/zinc/53/31/31/569533131.db2.gz VNNGBSSBCACMOT-QFIPXVFZSA-N 0 0 447.443 3.838 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009425215 569533135 /nfs/dbraw/zinc/53/31/35/569533135.db2.gz VNNGBSSBCACMOT-JOCHJYFZSA-N 0 0 447.443 3.838 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000009448009 569536040 /nfs/dbraw/zinc/53/60/40/569536040.db2.gz USAILCUYPHGING-NCUQJHPUSA-N 0 0 448.997 3.570 50 30 IHEARN C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1 ZINC000009464758 569537792 /nfs/dbraw/zinc/53/77/92/569537792.db2.gz AJFCAQOPIASBBM-FQEVSTJZSA-N 0 0 438.528 3.962 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000009470587 569538840 /nfs/dbraw/zinc/53/88/40/569538840.db2.gz ASFDLNZHSIUVCB-QHCPKHFHSA-N 0 0 443.455 3.942 50 30 IHEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1 ZINC000009539945 569545739 /nfs/dbraw/zinc/54/57/39/569545739.db2.gz JFPPXWRJZIHXKJ-UHFFFAOYSA-N 0 0 438.553 3.503 50 30 IHEARN COc1cc(OC)cc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c1 ZINC000009664366 569557419 /nfs/dbraw/zinc/55/74/19/569557419.db2.gz VKYWUAUEYNEDIP-UHFFFAOYSA-N 0 0 449.488 3.911 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000009721115 569563381 /nfs/dbraw/zinc/56/33/81/569563381.db2.gz BZLKKMIPESESSP-PDGQHHTCSA-N 0 0 427.478 3.953 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1C#N ZINC000009833385 569570331 /nfs/dbraw/zinc/57/03/31/569570331.db2.gz NSBBEZKZSOACNH-UHFFFAOYSA-N 0 0 445.552 3.810 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000009958325 569574869 /nfs/dbraw/zinc/57/48/69/569574869.db2.gz NWAACWSVVUEVQT-INIZCTEOSA-N 0 0 443.297 3.674 50 30 IHEARN C=C(Br)CN/C=C1/c2ccccc2C(=O)N(c2ccc(OC)c(OC)c2)C1=O ZINC000071831429 569582080 /nfs/dbraw/zinc/58/20/80/569582080.db2.gz LUZTWSZXWXMROI-ATVHPVEESA-N 0 0 443.297 3.730 50 30 IHEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312997 518305103 /nfs/dbraw/zinc/30/51/03/518305103.db2.gz RGAHPJMDZWMMEW-QFIPXVFZSA-N 0 0 449.551 3.938 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)cc1 ZINC000046017153 518329961 /nfs/dbraw/zinc/32/99/61/518329961.db2.gz YSJXZODTRISYOT-HXUWFJFHSA-N 0 0 445.544 3.867 50 30 IHEARN C=C(C)COc1c(I)cc(C=O)cc1I ZINC000008444170 518610635 /nfs/dbraw/zinc/61/06/35/518610635.db2.gz AJEGQEOHEYSASP-UHFFFAOYSA-N 0 0 428.007 3.663 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCc4cccnc4)c3)c(=O)c2c1 ZINC000020746075 518617382 /nfs/dbraw/zinc/61/73/82/518617382.db2.gz MYQRBPFHWCMUBJ-UHFFFAOYSA-N 0 0 440.503 3.974 50 30 IHEARN C=CCN(C(=O)CNc1ccc(OCC)c(S(=O)(=O)N2CCCC2)c1)c1ccccc1 ZINC000057836418 518732136 /nfs/dbraw/zinc/73/21/36/518732136.db2.gz BGTGIXPMTSVSJV-UHFFFAOYSA-N 0 0 443.569 3.501 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2c(s1)CCCC2 ZINC000023995974 518732323 /nfs/dbraw/zinc/73/23/23/518732323.db2.gz SRXIMLNLBOXLIS-CMJOXMDJSA-N 0 0 444.601 3.678 50 30 IHEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)CC(C)C ZINC000036071264 518748054 /nfs/dbraw/zinc/74/80/54/518748054.db2.gz CRKILOSCWUEKEI-UHFFFAOYSA-N 0 0 449.599 3.551 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)NC(C)C ZINC000036122755 518750655 /nfs/dbraw/zinc/75/06/55/518750655.db2.gz WCMLJHCDVJDEJR-FQEVSTJZSA-N 0 0 427.570 3.859 50 30 IHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000009136399 518797304 /nfs/dbraw/zinc/79/73/04/518797304.db2.gz JAXDNUBPRHWJJJ-UHFFFAOYSA-N 0 0 434.861 3.675 50 30 IHEARN C=CCN(Cc1nccn1Cc1ccccc1Cl)S(=O)(=O)c1ccc(OC)cc1 ZINC000035973290 518801613 /nfs/dbraw/zinc/80/16/13/518801613.db2.gz VEODJRZMEZDTGJ-UHFFFAOYSA-N 0 0 431.945 3.970 50 30 IHEARN C=CCN1CCN(C(=O)c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)CC1 ZINC000040355810 518865229 /nfs/dbraw/zinc/86/52/29/518865229.db2.gz MTFIPYXROWBHHF-UHFFFAOYSA-N 0 0 425.341 3.646 50 30 IHEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1OC ZINC000012419311 519045110 /nfs/dbraw/zinc/04/51/10/519045110.db2.gz DCARVGRKSAJUEY-KRWDZBQOSA-N 0 0 433.464 3.708 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(OC)cc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037558671 519158143 /nfs/dbraw/zinc/15/81/43/519158143.db2.gz HJNNXNDDJVLZOU-UHFFFAOYSA-N 0 0 430.508 3.715 50 30 IHEARN C=CCn1c(=O)c2sc(N3CCCC3)nc2nc1SCC(=O)Nc1cccc(F)c1 ZINC000065320189 519162844 /nfs/dbraw/zinc/16/28/44/519162844.db2.gz BXZRVWJQYXMBEO-UHFFFAOYSA-N 0 0 445.545 3.509 50 30 IHEARN C=CCn1c(C(=O)NC[C@@H](C)c2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561482 519165592 /nfs/dbraw/zinc/16/55/92/519165592.db2.gz LPPNNIPCVFWDNJ-QGZVFWFLSA-N 0 0 425.554 3.611 50 30 IHEARN C=CCn1c(CN(CC)C(=O)c2cccs2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031187 519179071 /nfs/dbraw/zinc/17/90/71/519179071.db2.gz FIQWSWKDZSGCPZ-UHFFFAOYSA-N 0 0 429.567 3.767 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(C)cc2c1=O ZINC000000641583 519219058 /nfs/dbraw/zinc/21/90/58/519219058.db2.gz XJDOFYVROVNINC-UHFFFAOYSA-N 0 0 431.539 3.700 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccc(Cl)cc1 ZINC000009119618 519220295 /nfs/dbraw/zinc/22/02/95/519220295.db2.gz ADHHPGCUHKENSM-UHFFFAOYSA-N 0 0 440.916 3.685 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000012630540 519231592 /nfs/dbraw/zinc/23/15/92/519231592.db2.gz HURZHYPDUKNPER-UHFFFAOYSA-N 0 0 425.426 3.923 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cc(F)cc(F)c2)c1C ZINC000064813827 519269241 /nfs/dbraw/zinc/26/92/41/519269241.db2.gz KJLNWAUQRJEYOU-UHFFFAOYSA-N 0 0 449.461 3.820 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(F)c(F)c2)c1C ZINC000021807303 519270283 /nfs/dbraw/zinc/27/02/83/519270283.db2.gz YVHXTCQRSVEDTN-UHFFFAOYSA-N 0 0 449.461 3.902 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(F)cc2)c1C ZINC000021807199 519270814 /nfs/dbraw/zinc/27/08/14/519270814.db2.gz YNJLEGPGTVZEFR-UHFFFAOYSA-N 0 0 431.471 3.763 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(C)cc2)c1C ZINC000021807245 519271164 /nfs/dbraw/zinc/27/11/64/519271164.db2.gz BIXAPIVUPMEVDK-UHFFFAOYSA-N 0 0 427.508 3.932 50 30 IHEARN CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000013362427 519365849 /nfs/dbraw/zinc/36/58/49/519365849.db2.gz OYTOUVUVKXSZFM-UWJYYQICSA-N 0 0 444.494 3.648 50 30 IHEARN CC(=O)NCc1ccc(C(=O)NC(=NCc2ccccn2)Nc2ccc(C)cc2Cl)cc1 ZINC000015828054 519675831 /nfs/dbraw/zinc/67/58/31/519675831.db2.gz MEAORVCHWZZYBW-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000013798919 520396212 /nfs/dbraw/zinc/39/62/12/520396212.db2.gz NMTIAKJAUNDTJI-LYBHJNIJSA-N 0 0 441.513 3.580 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000027533127 520530059 /nfs/dbraw/zinc/53/00/59/520530059.db2.gz KDBDZXQHCLKZHH-IERDGZPVSA-N 0 0 435.476 3.649 50 30 IHEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000015162627 520530506 /nfs/dbraw/zinc/53/05/06/520530506.db2.gz YFCSSEPXRVPHBZ-HXUWFJFHSA-N 0 0 433.464 3.939 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(O)cc2)C1=O ZINC000036301295 520533131 /nfs/dbraw/zinc/53/31/31/520533131.db2.gz KINZJLAZCBLZRN-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOc1cc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O ZINC000031903805 520647437 /nfs/dbraw/zinc/64/74/37/520647437.db2.gz SQRWIUAHQYWYRP-MTJSOVHGSA-N 0 0 446.554 3.611 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1 ZINC000012421040 520786823 /nfs/dbraw/zinc/78/68/23/520786823.db2.gz RNMAORMPMYIIPD-UHFFFAOYSA-N 0 0 428.489 3.995 50 30 IHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1C ZINC000102877943 520852570 /nfs/dbraw/zinc/85/25/70/520852570.db2.gz AGSPWCRTHGLEGV-MOBKVPTQSA-N 0 0 439.508 3.948 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000012412993 521090324 /nfs/dbraw/zinc/09/03/24/521090324.db2.gz VXVPOJLVAWXQCN-QYWGDWMGSA-N 0 0 425.506 3.550 50 30 IHEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccc(OC)cc1OC ZINC000013388844 521529419 /nfs/dbraw/zinc/52/94/19/521529419.db2.gz ANVVRYWEDIXDOW-MAVBTGMRSA-N 0 0 427.526 3.992 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CCc2nc(-c3ccc(OC)cc3)no2)c(C#N)c1C ZINC000012485496 521612923 /nfs/dbraw/zinc/61/29/23/521612923.db2.gz KOSHUCWGXPQZCT-UHFFFAOYSA-N 0 0 440.481 3.735 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 ZINC000020029004 521710216 /nfs/dbraw/zinc/71/02/16/521710216.db2.gz VQCAPNGENLQDQI-MOFZMDFASA-N 0 0 449.594 3.657 50 30 IHEARN COc1c2c(cc3c1[C@@H](C/C(=N/[O-])c1ccc(Br)cc1)[N@H+](C)CC3)OCO2 ZINC000020612410 521884456 /nfs/dbraw/zinc/88/44/56/521884456.db2.gz YYOWXGPJVVRYIL-GRVPHDJPSA-N 0 0 433.302 3.984 50 30 biogenic IHEARN COC(=O)c1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738422 522173612 /nfs/dbraw/zinc/17/36/12/522173612.db2.gz WCGWATUZAVCABZ-HRAATJIYSA-N 0 0 446.463 3.844 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3N(C)C)c2)c1 ZINC000057994086 522191354 /nfs/dbraw/zinc/19/13/54/522191354.db2.gz ZJBVRRXIWDRCJJ-UHFFFAOYSA-N 0 0 428.492 3.656 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036257616 522895845 /nfs/dbraw/zinc/89/58/45/522895845.db2.gz MHFDHHVUTOISAR-VCHYOVAHSA-N 0 0 427.478 3.871 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(F)ccc2F)cc(OC)c1OC ZINC000013568540 522921044 /nfs/dbraw/zinc/92/10/44/522921044.db2.gz JHWULLYKSOPCIW-LRDDRELGSA-N 0 0 443.446 3.995 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc(OC)c1OC ZINC000013568506 522921836 /nfs/dbraw/zinc/92/18/36/522921836.db2.gz GFFFOCPGMKUVHI-XJKSGUPXSA-N 0 0 425.456 3.856 50 30 IHEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722527 522965076 /nfs/dbraw/zinc/96/50/76/522965076.db2.gz VTWLKJJPYVTBLU-JEOXALJRSA-N 0 0 438.440 3.668 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102798920 523377130 /nfs/dbraw/zinc/37/71/30/523377130.db2.gz AZESUJOLMNYFNN-JXQDGVRSSA-N 0 0 427.884 3.949 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1OC ZINC000012418731 523408868 /nfs/dbraw/zinc/40/88/68/523408868.db2.gz WAHBHHAYPQUJOH-PKNBQFBNSA-N 0 0 444.491 3.696 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000095351787 523555176 /nfs/dbraw/zinc/55/51/76/523555176.db2.gz OAFBCKAQXNVQFU-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000036629014 523652482 /nfs/dbraw/zinc/65/24/82/523652482.db2.gz OXEYMSRINLCRCN-NYYWCZLTSA-N 0 0 432.455 3.827 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)o1 ZINC000004763066 523666950 /nfs/dbraw/zinc/66/69/50/523666950.db2.gz YZDIYMJGUFTYDE-NWXLUKJOSA-N 0 0 427.497 3.687 50 30 IHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 ZINC000059257321 523785628 /nfs/dbraw/zinc/78/56/28/523785628.db2.gz QNXZEMQOVLYZKO-LYBHJNIJSA-N 0 0 449.960 3.949 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000004541046 523791711 /nfs/dbraw/zinc/79/17/11/523791711.db2.gz MWFIKSOJEHLUMY-NRFANRHFSA-N 0 0 425.481 3.545 50 30 IHEARN COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccccc4)n3N2C(C)=O)cc1OC ZINC000009737521 523870666 /nfs/dbraw/zinc/87/06/66/523870666.db2.gz LEMJBVSGATZIQY-UHFFFAOYSA-N 0 0 436.493 3.510 50 30 IHEARN CCc1ccc([C@@H](C)NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1 ZINC000013063199 524022254 /nfs/dbraw/zinc/02/22/54/524022254.db2.gz WWRXYBGTZSFJMN-ACMDDDSKSA-N 0 0 438.549 3.735 50 30 IHEARN COc1ccccc1CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1 ZINC000012371713 524326881 /nfs/dbraw/zinc/32/68/81/524326881.db2.gz RNSRJNPCNIZYRL-HMAPJEAMSA-N 0 0 434.460 3.578 50 30 IHEARN C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000012916053 525208598 /nfs/dbraw/zinc/20/85/98/525208598.db2.gz WOCGZUSOIROIBC-FQEVSTJZSA-N 0 0 446.595 3.709 50 30 IHEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1 ZINC000248254625 525274889 /nfs/dbraw/zinc/27/48/89/525274889.db2.gz RJBLNDDUWYPSEN-NXNJFABFSA-N 0 0 449.510 3.941 50 30 IHEARN COc1ccc2c(ccn2CC(=O)Nc2nnc(CCc3ccc(OC)c(OC)c3)[nH]2)c1 ZINC000095473164 525614647 /nfs/dbraw/zinc/61/46/47/525614647.db2.gz BHQCLZDHLTYDOH-UHFFFAOYSA-N 0 0 435.484 3.859 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)c1 ZINC000012418742 525763773 /nfs/dbraw/zinc/76/37/73/525763773.db2.gz XMFMEJIJLVAYER-MDZDMXLPSA-N 0 0 428.492 3.996 50 30 IHEARN COc1cccc(CN=Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000008385131 525773766 /nfs/dbraw/zinc/77/37/66/525773766.db2.gz MNVYJMSPRGCHGD-ZMOGYAJESA-N 0 0 444.499 3.886 50 30 IHEARN Cc1cc(=O)c(C(=O)N(CC#N)Cc2ccccc2)nn1-c1ccccc1C(F)(F)F ZINC000040155096 526126430 /nfs/dbraw/zinc/12/64/30/526126430.db2.gz CPMYIWMOWHXLCB-UHFFFAOYSA-N 0 0 426.398 3.726 50 30 IHEARN O=C(Cc1ccccc1)NCCC(=O)N1CCNC(=O)c2ccc(Br)cc21 ZINC000328600522 526326084 /nfs/dbraw/zinc/32/60/84/526326084.db2.gz YEJJMVXYYVKTDQ-UHFFFAOYSA-N 0 0 430.302 3.690 50 30 IHEARN Cc1nc(C(=O)NC[C@@H](c2cccc(F)c2)N2CCOCC2)c(Br)s1 ZINC000328592738 526626004 /nfs/dbraw/zinc/62/60/04/526626004.db2.gz CVMFXRYBONRZNY-AWEZNQCLSA-N 0 0 428.327 3.731 50 30 IHEARN N#Cc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 ZINC000014730763 526684199 /nfs/dbraw/zinc/68/41/99/526684199.db2.gz OIPMAMRBTABADD-UHFFFAOYSA-N 0 0 428.517 3.949 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000013731855 526688572 /nfs/dbraw/zinc/68/85/72/526688572.db2.gz XPNXECSHWWRDIE-GOSISDBHSA-N 0 0 440.500 3.764 50 30 IHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1 ZINC000036628601 526786335 /nfs/dbraw/zinc/78/63/35/526786335.db2.gz PRCRZBQMGHGABC-ZHACJKMWSA-N 0 0 432.455 3.583 50 30 IHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2F)CC1 ZINC000021799851 526786404 /nfs/dbraw/zinc/78/64/04/526786404.db2.gz FCKBWPBQEBFVFR-BQYQJAHWSA-N 0 0 438.484 3.645 50 30 IHEARN N=C(NN=Cc1cccs1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000095398231 526806324 /nfs/dbraw/zinc/80/63/24/526806324.db2.gz ZXIUFGOSJPCVKI-NXSNIQIJSA-N 0 0 427.338 3.769 50 30 IHEARN Cc1nc(COc2cccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2)cs1 ZINC000012922117 526908184 /nfs/dbraw/zinc/90/81/84/526908184.db2.gz BYPHZUFUMOQUIS-UHFFFAOYSA-N 0 0 432.549 3.860 50 30 IHEARN O=C(COc1ccccc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013005446 526990230 /nfs/dbraw/zinc/99/02/30/526990230.db2.gz IGFYRZLKFVHCQM-UHFFFAOYSA-N 0 0 435.933 3.608 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1cccc(C(F)(F)F)c1)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012428855 527159512 /nfs/dbraw/zinc/15/95/12/527159512.db2.gz GDFLYRPSKIETNA-XJKSGUPXSA-N 0 0 436.452 3.524 50 30 IHEARN Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000010232982 527427175 /nfs/dbraw/zinc/42/71/75/527427175.db2.gz VOWOGOHUOANROL-QNWFPCQTSA-N 0 0 448.914 3.611 50 30 IHEARN O=c1cc(NN2C(=O)C[C@@H](c3cccc(F)c3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376900 527482732 /nfs/dbraw/zinc/48/27/32/527482732.db2.gz BBXQMHJZOBJHSP-SFHVURJKSA-N 0 0 444.466 3.926 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl ZINC000009302994 527662264 /nfs/dbraw/zinc/66/22/64/527662264.db2.gz BYJVCJOWZCJPST-LVRDERPCSA-N 0 0 441.361 3.909 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I ZINC000000676850 555535206 /nfs/dbraw/zinc/53/52/06/555535206.db2.gz HTHUZXXKFWUPFA-KRWDZBQOSA-N 0 0 437.277 3.822 50 30 IHEARN COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000861435 555572613 /nfs/dbraw/zinc/57/26/13/555572613.db2.gz KEQIRXZPJAGGIQ-XOBRGWDASA-N 0 0 447.915 3.744 50 30 biogenic IHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001166941 555664386 /nfs/dbraw/zinc/66/43/86/555664386.db2.gz HFFIYZDFUXOJAL-HXUWFJFHSA-N 0 0 436.489 3.939 50 30 IHEARN COc1cc([C@@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O ZINC000001170661 555666502 /nfs/dbraw/zinc/66/65/02/555666502.db2.gz IZUOSGVKGSSFNV-JBOJMBJVSA-N 0 0 428.444 3.978 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001439633 555697146 /nfs/dbraw/zinc/69/71/46/555697146.db2.gz FUGRPPUDDSKKIK-FZKQIMNGSA-N 0 0 430.298 3.717 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000001461050 555700499 /nfs/dbraw/zinc/70/04/99/555700499.db2.gz JJODYIVJJCBWJV-VDKWYEAUSA-N 0 0 425.525 3.950 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000002055439 555730587 /nfs/dbraw/zinc/73/05/87/555730587.db2.gz MWOKEEJNBBKDDF-IBGZPJMESA-N 0 0 434.330 3.997 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Cl ZINC000002530364 555786178 /nfs/dbraw/zinc/78/61/78/555786178.db2.gz AWGKVMIUWFNXED-OEAKJJBVSA-N 0 0 444.896 3.880 50 30 IHEARN O=C(N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2)c1ccccc1F ZINC000002863530 555846022 /nfs/dbraw/zinc/84/60/22/555846022.db2.gz YFKIDVREJVMMSK-QFIPXVFZSA-N 0 0 446.400 3.906 50 30 IHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002896406 555860301 /nfs/dbraw/zinc/86/03/01/555860301.db2.gz VLVVVZGDGDEZFC-GOSISDBHSA-N 0 0 448.313 3.860 50 30 IHEARN Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1 ZINC000002884037 556147538 /nfs/dbraw/zinc/14/75/38/556147538.db2.gz GWBQYLKHZJPVPY-ZMOGYAJESA-N 0 0 445.317 3.706 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000008438668 556174538 /nfs/dbraw/zinc/17/45/38/556174538.db2.gz HEQTYGDOUJKCIL-IEKAHNGHSA-N 0 0 435.520 3.797 50 30 IHEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCOC ZINC000008740756 556206113 /nfs/dbraw/zinc/20/61/13/556206113.db2.gz UHBWEDUZRIWZKL-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000008858131 556227743 /nfs/dbraw/zinc/22/77/43/556227743.db2.gz MITFXOAZQZGUKS-JOCHJYFZSA-N 0 0 427.460 3.820 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000008859815 556228037 /nfs/dbraw/zinc/22/80/37/556228037.db2.gz AGRDZTGIKKTSKW-QFIPXVFZSA-N 0 0 444.491 3.512 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009243938 556267102 /nfs/dbraw/zinc/26/71/02/556267102.db2.gz UMPUFYAMLJRACZ-OAQYLSRUSA-N 0 0 433.416 3.535 50 30 IHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1OC ZINC000009559904 556298908 /nfs/dbraw/zinc/29/89/08/556298908.db2.gz MRNHLPXPLCZRBO-DLBZAZTESA-N 0 0 437.492 3.725 50 30 IHEARN N#Cc1ccc(-n2c(SCCn3c(=O)oc4ccccc43)nc3ccccc3c2=O)cc1 ZINC000032777257 556328847 /nfs/dbraw/zinc/32/88/47/556328847.db2.gz ZQHHKSYDHXXBEN-UHFFFAOYSA-N 0 0 440.484 3.958 50 30 IHEARN CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N(C)C1(C#N)CCC(C)CC1 ZINC000014251903 556409274 /nfs/dbraw/zinc/40/92/74/556409274.db2.gz SYWSUJBTNLBHQE-UHFFFAOYSA-N 0 0 438.494 3.685 50 30 IHEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000229944096 556411957 /nfs/dbraw/zinc/41/19/57/556411957.db2.gz WJEDZALXCNGPBU-BDTNDASRSA-N 0 0 440.415 3.518 50 30 IHEARN Cc1sc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(C#N)c1C ZINC000032957822 556444947 /nfs/dbraw/zinc/44/49/47/556444947.db2.gz MSOHJTIAOOWEER-UHFFFAOYSA-N 0 0 443.550 3.968 50 30 IHEARN CCCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000015881880 556560550 /nfs/dbraw/zinc/56/05/50/556560550.db2.gz VWIVFXVSCUNSEM-UHFFFAOYSA-N 0 0 430.530 3.712 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2)s1 ZINC000015934777 556565670 /nfs/dbraw/zinc/56/56/70/556565670.db2.gz FCOGMQCREPSROM-BLVKFPJESA-N 0 0 433.489 3.953 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1 ZINC000033936441 556569994 /nfs/dbraw/zinc/56/99/94/556569994.db2.gz XQJVZSCLIRUUCJ-MMACOIQUSA-N 0 0 441.524 3.652 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccccc2)c1C ZINC000032971710 556589622 /nfs/dbraw/zinc/58/96/22/556589622.db2.gz YRDSZZYNXHTVAK-UHFFFAOYSA-N 0 0 435.528 3.935 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(C)c2)c1C ZINC000032971826 556590273 /nfs/dbraw/zinc/59/02/73/556590273.db2.gz OJNJDGQNLSBRLQ-UHFFFAOYSA-N 0 0 433.512 3.955 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000016734744 556632848 /nfs/dbraw/zinc/63/28/48/556632848.db2.gz AFMUKYGHMBPTNZ-UYGSHGSRSA-N 0 0 449.503 3.776 50 30 IHEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccncc2)[C@H]1c1ccccc1 ZINC000016753587 556638525 /nfs/dbraw/zinc/63/85/25/556638525.db2.gz LPWDMNIVWBWKFZ-QFIPXVFZSA-N 0 0 428.444 3.631 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1C ZINC000017124275 556668915 /nfs/dbraw/zinc/66/89/15/556668915.db2.gz JLCAUULEIKSYLN-QFIPXVFZSA-N 0 0 430.460 3.883 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)CCC(=O)c1ccc2c(c1)OCCO2 ZINC000018023070 556681492 /nfs/dbraw/zinc/68/14/92/556681492.db2.gz ZPCQKVYOXLUUIN-IWIPYMOSSA-N 0 0 449.503 3.845 50 30 IHEARN COc1ccccc1NC(=Nc1nc(C)cc(C)n1)NS(=O)(=O)Cc1ccccc1 ZINC000018285455 556689308 /nfs/dbraw/zinc/68/93/08/556689308.db2.gz FWNCFXBUHRCQLO-UHFFFAOYSA-N 0 0 425.514 3.512 50 30 IHEARN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000000902894 556742653 /nfs/dbraw/zinc/74/26/53/556742653.db2.gz GBISHWOJLFUBCR-QFIPXVFZSA-N 0 0 425.481 3.630 50 30 IHEARN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C\c1cccc(F)c1)O2 ZINC000096600539 556837598 /nfs/dbraw/zinc/83/75/98/556837598.db2.gz IDHCIVATORIOLR-LPYMAVHISA-N 0 0 438.499 3.625 50 30 IHEARN CN(CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1)C(=O)Nc1cccc(C#N)c1 ZINC000033128801 556865754 /nfs/dbraw/zinc/86/57/54/556865754.db2.gz NKAMOWPRKAGVTH-UHFFFAOYSA-N 0 0 444.495 3.551 50 30 IHEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC ZINC000019760515 556904023 /nfs/dbraw/zinc/90/40/23/556904023.db2.gz BISHZPYCLPPTGJ-FQEVSTJZSA-N 0 0 430.457 3.532 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019884103 556938024 /nfs/dbraw/zinc/93/80/24/556938024.db2.gz SPEZFTLIBMIKRO-JOCHJYFZSA-N 0 0 438.524 3.704 50 30 IHEARN COc1ccc(-c2noc(CN3CCN(c4cc(C#N)ccc4C(F)(F)F)CC3)n2)cc1 ZINC000097019286 556979009 /nfs/dbraw/zinc/97/90/09/556979009.db2.gz WVTHFKMAQSXVBV-UHFFFAOYSA-N 0 0 443.429 3.958 50 30 IHEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000046021790 557021214 /nfs/dbraw/zinc/02/12/14/557021214.db2.gz SSTQNBNBIALZAP-NRFANRHFSA-N 0 0 442.947 3.807 50 30 IHEARN Cc1ccc(C)c(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@H]3CCCO3)CC2)c1 ZINC000046022134 557021558 /nfs/dbraw/zinc/02/15/58/557021558.db2.gz LBXBCJXFXPEYQP-JOCHJYFZSA-N 0 0 436.556 3.580 50 30 IHEARN Cc1ccc(C)c(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@@H]3CCCO3)CC2)c1 ZINC000046022132 557021710 /nfs/dbraw/zinc/02/17/10/557021710.db2.gz LBXBCJXFXPEYQP-QFIPXVFZSA-N 0 0 436.556 3.580 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000010843565 557034879 /nfs/dbraw/zinc/03/48/79/557034879.db2.gz CXIOMCZDGNSGBT-INIZCTEOSA-N 0 0 437.110 3.951 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)cc(C)c2)cc(OC)c1OC ZINC000046131587 557040137 /nfs/dbraw/zinc/04/01/37/557040137.db2.gz RBEPQEOFUQRTDG-LJQANCHMSA-N 0 0 441.528 3.706 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000017296860 557046741 /nfs/dbraw/zinc/04/67/41/557046741.db2.gz DBNAZTGXLFNXNM-XMSQKQJNSA-N 0 0 425.437 3.931 50 30 IHEARN CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000033272253 557051132 /nfs/dbraw/zinc/05/11/32/557051132.db2.gz IGBHJFDYUVJHCP-QFIPXVFZSA-N 0 0 432.524 3.577 50 30 IHEARN N#Cc1cccc(S(=O)(=O)Nc2cccc(OCc3nnc(-c4ccccc4)o3)c2)c1 ZINC000033307431 557086784 /nfs/dbraw/zinc/08/67/84/557086784.db2.gz DLVLAEAJDXPQEJ-UHFFFAOYSA-N 0 0 432.461 3.988 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(N3CCCCC3)n1C1CC1)CCC2 ZINC000011370788 557115303 /nfs/dbraw/zinc/11/53/03/557115303.db2.gz LVZLFGJTSJARSQ-UHFFFAOYSA-N 0 0 428.587 3.756 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccccc1 ZINC000016393936 557151227 /nfs/dbraw/zinc/15/12/27/557151227.db2.gz ZALRXOAEEJKRDT-BULFRSBZSA-N 0 0 449.503 3.994 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000096300443 557194747 /nfs/dbraw/zinc/19/47/47/557194747.db2.gz SFUIDVQALIWUFE-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000011651110 557219693 /nfs/dbraw/zinc/21/96/93/557219693.db2.gz FNTVIZFSNMRNPP-HNNXBMFYSA-N 0 0 444.582 3.592 50 30 IHEARN Cc1cc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)c(C)s1 ZINC000024927961 557231533 /nfs/dbraw/zinc/23/15/33/557231533.db2.gz GZPCNFBRKJSKRM-UHFFFAOYSA-N 0 0 446.579 3.933 50 30 IHEARN COc1cc(OC)c([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000018197971 557250136 /nfs/dbraw/zinc/25/01/36/557250136.db2.gz QDKACZAUWGQPFS-LAJNKCICSA-N 0 0 438.509 3.781 50 30 IHEARN O=C1CCCC2=Nc3nnnn3[C@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C12 ZINC000014241876 557260174 /nfs/dbraw/zinc/26/01/74/557260174.db2.gz FTFOGLWCFVGGTL-JOCHJYFZSA-N 0 0 427.443 3.687 50 30 IHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101228443 557263639 /nfs/dbraw/zinc/26/36/39/557263639.db2.gz QIHWAQMMQZCJSB-HMNTXPNISA-N 0 0 443.253 3.965 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101284472 557267666 /nfs/dbraw/zinc/26/76/66/557267666.db2.gz IHHKSQXVERKFKP-HXUWFJFHSA-N 0 0 429.521 3.883 50 30 biogenic IHEARN COCC1CCN(c2c3ccc(F)cc3ncc2S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000071775301 557292967 /nfs/dbraw/zinc/29/29/67/557292967.db2.gz SXZKGLOBELQUKO-UHFFFAOYSA-N 0 0 439.512 3.941 50 30 IHEARN Cc1ccc(C#N)cc1S(=O)(=O)Nc1nc(C)c(Br)cc1Br ZINC000095457196 557299945 /nfs/dbraw/zinc/29/99/45/557299945.db2.gz NHIFWKSWRAXUQF-UHFFFAOYSA-N 0 0 445.136 3.896 50 30 IHEARN C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCCOc1ccc(OC)cc1 ZINC000002872086 557316090 /nfs/dbraw/zinc/31/60/90/557316090.db2.gz QHGGZJBEWGFUNL-UHFFFAOYSA-N 0 0 442.516 3.964 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 ZINC000102369283 557318792 /nfs/dbraw/zinc/31/87/92/557318792.db2.gz GLLUVSGPEJEFLX-MOBKVPTQSA-N 0 0 446.507 3.577 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102374822 557321293 /nfs/dbraw/zinc/32/12/93/557321293.db2.gz JKDQLKKHEZDKHW-HOGKFDNTSA-N 0 0 446.507 3.831 50 30 IHEARN COC(=O)CCC(NCCc1nc2ccccc2[nH]1)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100168922 557340505 /nfs/dbraw/zinc/34/05/05/557340505.db2.gz ITNZSPRIANUTIC-UHFFFAOYSA-N 0 0 445.519 3.618 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102512670 557350366 /nfs/dbraw/zinc/35/03/66/557350366.db2.gz BACWBSDXYGMTOS-MRJHHRETSA-N 0 0 431.444 3.997 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102528700 557354342 /nfs/dbraw/zinc/35/43/42/557354342.db2.gz HHWQQLCFRWSXAM-WOOAAIBNSA-N 0 0 431.872 3.512 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000102600604 557357821 /nfs/dbraw/zinc/35/78/21/557357821.db2.gz ZXZCBGJITKWECU-FZVFMAQTSA-N 0 0 448.997 3.964 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000102672713 557362805 /nfs/dbraw/zinc/36/28/05/557362805.db2.gz ZXZCBGJITKWECU-RRQHQGNBSA-N 0 0 448.997 3.964 50 30 IHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1OC ZINC000044165946 557364857 /nfs/dbraw/zinc/36/48/57/557364857.db2.gz CYQRHEZHRMLWKL-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1F ZINC000102741133 557376032 /nfs/dbraw/zinc/37/60/32/557376032.db2.gz NBTRWGGOYVKOEB-WOOAAIBNSA-N 0 0 441.484 3.604 50 30 IHEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccncc2)cc1F ZINC000102748831 557378882 /nfs/dbraw/zinc/37/88/82/557378882.db2.gz PVNNISWCEVUTRB-GHNGSUTGSA-N 0 0 439.468 3.929 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102798602 557389482 /nfs/dbraw/zinc/38/94/82/557389482.db2.gz ZMTGUQQHDSLYMQ-YDJIHCHBSA-N 0 0 434.404 3.818 50 30 IHEARN COc1cccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1OC ZINC000102875725 557397210 /nfs/dbraw/zinc/39/72/10/557397210.db2.gz AVTIOJJCYIKZNV-MRXNPFEDSA-N 0 0 431.448 3.574 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102875719 557397302 /nfs/dbraw/zinc/39/73/02/557397302.db2.gz RRQTXOGHQAIERC-DPGTYXLWSA-N 0 0 442.855 3.849 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1 ZINC000102856933 557398549 /nfs/dbraw/zinc/39/85/49/557398549.db2.gz MRLUBGSTZBMPHD-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102888105 557405116 /nfs/dbraw/zinc/40/51/16/557405116.db2.gz AETKXDJMPPHLFL-MOBKVPTQSA-N 0 0 439.508 3.885 50 30 IHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(O)c(OC)c3)S2)cc1 ZINC000103326070 557433859 /nfs/dbraw/zinc/43/38/59/557433859.db2.gz MWATYXMIZNIWIK-LDADJPATSA-N 0 0 427.478 3.953 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1 ZINC000106340683 557528273 /nfs/dbraw/zinc/52/82/73/557528273.db2.gz PRXFMTTUJTWQJI-HSALFYBXSA-N 0 0 434.423 3.515 50 30 IHEARN Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000040284143 557710870 /nfs/dbraw/zinc/71/08/70/557710870.db2.gz BLMSZGVKBRHTJZ-UHFFFAOYSA-N 0 0 426.498 3.536 50 30 IHEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000002303382 562926875 /nfs/dbraw/zinc/92/68/75/562926875.db2.gz FQBRQMLOGUDGRF-FQEVSTJZSA-N 0 0 429.524 3.942 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000006239597 562946571 /nfs/dbraw/zinc/94/65/71/562946571.db2.gz IDLDXFHGPSVKFD-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN C=CCc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000008451874 562949505 /nfs/dbraw/zinc/94/95/05/562949505.db2.gz XHRYWRSQXSVGQD-UHFFFAOYSA-N 0 0 434.492 3.827 50 30 IHEARN COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1 ZINC000009127719 562967597 /nfs/dbraw/zinc/96/75/97/562967597.db2.gz YPPPLQYWFBIRAC-UHFFFAOYSA-N 0 0 429.542 3.517 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009459565 562971399 /nfs/dbraw/zinc/97/13/99/562971399.db2.gz GQXTXFDTESQKJT-HSZRJFAPSA-N 0 0 443.455 3.942 50 30 IHEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000009487324 562971863 /nfs/dbraw/zinc/97/18/63/562971863.db2.gz PENICLBLZCPIGF-AXHJYSETSA-N 0 0 442.990 3.530 50 30 IHEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000013116377 562984498 /nfs/dbraw/zinc/98/44/98/562984498.db2.gz DXWPMPKRONMHRN-SDHOMARFSA-N 0 0 437.492 3.823 50 30 IHEARN C=CCc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000019938585 563023257 /nfs/dbraw/zinc/02/32/57/563023257.db2.gz VFJLWYJYPAVCLE-QFIPXVFZSA-N 0 0 430.976 3.635 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000006015189 568740081 /nfs/dbraw/zinc/74/00/81/568740081.db2.gz VGNYXMPIMQNEPA-NXLSWJSLSA-N 0 0 448.563 3.954 50 30 IHEARN CCNC1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21 ZINC000006038139 568740493 /nfs/dbraw/zinc/74/04/93/568740493.db2.gz LAHSCAIJIDLKPI-UHFFFAOYSA-N 0 0 446.528 3.735 50 30 IHEARN CSCC[C@H](C(=O)[C@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329630 568746231 /nfs/dbraw/zinc/74/62/31/568746231.db2.gz JJBLBINLDWSIGL-DOTOQJQBSA-N 0 0 435.530 3.890 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccc(Cl)cc1 ZINC000003450654 568749608 /nfs/dbraw/zinc/74/96/08/568749608.db2.gz YWMPSTGKZIQMLL-UHFFFAOYSA-N 0 0 433.946 3.676 50 30 IHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1 ZINC000001278053 568775837 /nfs/dbraw/zinc/77/58/37/568775837.db2.gz GEKKKLLQWWQQEB-LGJNPRDNSA-N 0 0 444.495 3.523 50 30 IHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000001315865 568779488 /nfs/dbraw/zinc/77/94/88/568779488.db2.gz GMUJGWHJIQSGGT-YPAWHYETSA-N 0 0 440.415 3.518 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000016731133 568792573 /nfs/dbraw/zinc/79/25/73/568792573.db2.gz PTTDJOWWRLVWMH-LJQANCHMSA-N 0 0 428.416 3.657 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(CC)cc2c1=O ZINC000008914531 568817498 /nfs/dbraw/zinc/81/74/98/568817498.db2.gz PJLDMJDYDPFZBH-UHFFFAOYSA-N 0 0 430.511 3.845 50 30 IHEARN C=CCNc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-] ZINC000009971798 568819460 /nfs/dbraw/zinc/81/94/60/568819460.db2.gz QMEHUXNNQHUNCP-UHFFFAOYSA-N 0 0 445.317 3.918 50 30 IHEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(C)cc3)C2=O)SC1=S ZINC000013774361 568824283 /nfs/dbraw/zinc/82/42/83/568824283.db2.gz DFZBQGQWNHALFK-VXPUYCOJSA-N 0 0 449.557 3.738 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc(O)c(O)c1)sc1c2CCCC1 ZINC000016713320 568830150 /nfs/dbraw/zinc/83/01/50/568830150.db2.gz VAPAQHKPURWLRT-UHFFFAOYSA-N 0 0 428.535 3.909 50 30 IHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccncc1 ZINC000016788618 568830229 /nfs/dbraw/zinc/83/02/29/568830229.db2.gz RSCRHSYHXCYATC-UHFFFAOYSA-N 0 0 425.514 3.664 50 30 IHEARN C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000001123603 568833256 /nfs/dbraw/zinc/83/32/56/568833256.db2.gz YEMRNVNEKHAYRY-GOSISDBHSA-N 0 0 429.929 3.866 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S ZINC000001199405 568833268 /nfs/dbraw/zinc/83/32/68/568833268.db2.gz LAFNJOPZFQHKIS-LDADJPATSA-N 0 0 440.496 3.616 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)cc3Br)o2)C(=O)NC1=S ZINC000001216695 568833522 /nfs/dbraw/zinc/83/35/22/568833522.db2.gz DUQZIDGCDRFHLR-GXDHUFHOSA-N 0 0 431.311 3.830 50 30 IHEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)c1 ZINC000015867988 568851438 /nfs/dbraw/zinc/85/14/38/568851438.db2.gz IAQQUDVBDYYGHU-FQEVSTJZSA-N 0 0 436.475 3.519 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000006196530 568877156 /nfs/dbraw/zinc/87/71/56/568877156.db2.gz MTGJGVHFJKMGJZ-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN CCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)C[C@H]1COc2ccccc2O1 ZINC000013010365 568899968 /nfs/dbraw/zinc/89/99/68/568899968.db2.gz UFLHDQVJOFMCTF-INIZCTEOSA-N 0 0 425.554 3.989 50 30 IHEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4)CC3)c2cc1OC ZINC000064473681 568930571 /nfs/dbraw/zinc/93/05/71/568930571.db2.gz MBYOMFRRYUVLDF-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000065595927 569140056 /nfs/dbraw/zinc/14/00/56/569140056.db2.gz SKPSSMKLDVZAIT-UHFFFAOYSA-N 0 0 440.503 3.748 50 30 IHEARN C#CCN1C(=O)[C@@](O)(CC(=O)C=CC=Cc2ccccc2)c2cc(Br)ccc21 ZINC000010059134 569152116 /nfs/dbraw/zinc/15/21/16/569152116.db2.gz HBTYZSWKAYJNKB-IEJUIEFYSA-N 0 0 436.305 3.845 50 30 IHEARN CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000010220681 569152956 /nfs/dbraw/zinc/15/29/56/569152956.db2.gz SKNZLPVIGAJSQO-UHFFFAOYSA-N 0 0 441.534 3.774 50 30 IHEARN C[C@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000016717854 569160302 /nfs/dbraw/zinc/16/03/02/569160302.db2.gz OBMSXNZBWJWFHN-JTQLQIEISA-N 0 0 433.324 3.957 50 30 IHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 ZINC000016953480 569167304 /nfs/dbraw/zinc/16/73/04/569167304.db2.gz BHIPWZFEKGRAHR-QFIPXVFZSA-N 0 0 432.480 3.993 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)c1nc(-c2ccccc2)cs1 ZINC000014723625 569170168 /nfs/dbraw/zinc/17/01/68/569170168.db2.gz CKJDTMBYLPKYBQ-HJPURHCSSA-N 0 0 438.553 3.830 50 30 IHEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)C[C@@H]1COc2ccccc2O1 ZINC000037477393 569197420 /nfs/dbraw/zinc/19/74/20/569197420.db2.gz CMUKOSAVMJJHKK-HZPDHXFCSA-N 0 0 425.554 3.845 50 30 IHEARN COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC ZINC000002235504 569212021 /nfs/dbraw/zinc/21/20/21/569212021.db2.gz QEAAVZGSLKYLKE-UHFFFAOYSA-N 0 0 431.539 3.651 50 30 IHEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002257232 569215318 /nfs/dbraw/zinc/21/53/18/569215318.db2.gz PBSXTJSDCCAMPY-XODNFHPESA-N 0 0 425.496 3.916 50 30 IHEARN Cn1c2ccc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)cc2n(C)c1=O ZINC000253397068 569264673 /nfs/dbraw/zinc/26/46/73/569264673.db2.gz BJGUYJGTUJQOET-IWEBCOIVSA-N 0 0 442.427 3.527 50 30 biogenic IHEARN CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002426111 569302454 /nfs/dbraw/zinc/30/24/54/569302454.db2.gz JFENQPZWHFSQDD-LJQANCHMSA-N 0 0 428.382 3.863 50 30 IHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O)N1CCOCC1 ZINC000011869393 569303065 /nfs/dbraw/zinc/30/30/65/569303065.db2.gz UNSPNEMKDHXKOH-WQRHYEAKSA-N 0 0 430.254 3.896 50 30 IHEARN CCN(C(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)ccc1Cl)C(C)C ZINC000328596485 569317875 /nfs/dbraw/zinc/31/78/75/569317875.db2.gz VPMSHUBKWQJEMF-UHFFFAOYSA-N 0 0 434.924 3.868 50 30 IHEARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C#N)cc2F)c1 ZINC000078758244 569319045 /nfs/dbraw/zinc/31/90/45/569319045.db2.gz YUKIBKVJDHUZJZ-INIZCTEOSA-N 0 0 449.507 3.767 50 30 IHEARN N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCCCN3Cc3ccc(F)cc3)CC2)cc1 ZINC000078985024 569321286 /nfs/dbraw/zinc/32/12/86/569321286.db2.gz DWQUUIKOMULMKV-RUZDIDTESA-N 0 0 434.559 3.786 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(Cl)c1 ZINC000020309142 569359660 /nfs/dbraw/zinc/35/96/60/569359660.db2.gz HYOGHINLAXRARV-GOSISDBHSA-N 0 0 435.307 3.839 50 30 IHEARN N#Cc1ccc(Cl)c(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1 ZINC000095410211 569365152 /nfs/dbraw/zinc/36/51/52/569365152.db2.gz MWLRQZJYGKLERY-UHFFFAOYSA-N 0 0 449.824 3.523 50 30 IHEARN CSc1nc(N2CCN(CC(=O)c3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095476033 569372840 /nfs/dbraw/zinc/37/28/40/569372840.db2.gz MJOLMEANUFMBIN-UHFFFAOYSA-N 0 0 436.581 3.531 50 30 IHEARN Cc1nc(NCc2cn(-c3ccc(Cl)cc3Cl)nn2)n(-c2ccc(C#N)cc2)n1 ZINC000095945587 569375876 /nfs/dbraw/zinc/37/58/76/569375876.db2.gz PRUOYFWCZMARFN-UHFFFAOYSA-N 0 0 425.283 3.947 50 30 IHEARN CC(C)CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccc(F)cc2F)c1=O ZINC000096280810 569389686 /nfs/dbraw/zinc/38/96/86/569389686.db2.gz QHOAUSQAFMCLQA-UHFFFAOYSA-N 0 0 449.461 3.593 50 30 IHEARN C=CCn1c(SCc2ccccc2C(=O)N2CCOCC2)nnc1-c1cccs1 ZINC000096291032 569390997 /nfs/dbraw/zinc/39/09/97/569390997.db2.gz KOYNUNZYTIADCE-UHFFFAOYSA-N 0 0 426.567 3.957 50 30 IHEARN COc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000002479244 569404649 /nfs/dbraw/zinc/40/46/49/569404649.db2.gz XKYPIYOBWIVQHO-UHFFFAOYSA-N 0 0 449.484 3.738 50 30 IHEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@](C)(C#N)C(C)C ZINC000002648798 569414500 /nfs/dbraw/zinc/41/45/00/569414500.db2.gz VBTCNLNLTARYEZ-JOCHJYFZSA-N 0 0 427.574 3.752 50 30 IHEARN N#CCSc1nc2ccsc2c(=O)n1CCCCCC(=O)NCCc1ccccc1 ZINC000002925330 569425617 /nfs/dbraw/zinc/42/56/17/569425617.db2.gz XYRAHIHQVOTBHF-UHFFFAOYSA-N 0 0 440.594 3.993 50 30 IHEARN CCNC(=O)c1ccc(/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)cc1 ZINC000226757556 569429259 /nfs/dbraw/zinc/42/92/59/569429259.db2.gz LSRGKNOZTSJZMU-GNVQSUKOSA-N 0 0 438.531 3.920 50 30 IHEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2ccccc2c1=O ZINC000003298909 569444900 /nfs/dbraw/zinc/44/49/00/569444900.db2.gz ZPOSJDBCDAFUDH-UHFFFAOYSA-N 0 0 425.510 3.679 50 30 IHEARN COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc2c1=O ZINC000003421283 569450420 /nfs/dbraw/zinc/45/04/20/569450420.db2.gz FBOGOUGLGWDJFC-UHFFFAOYSA-N 0 0 442.500 3.997 50 30 IHEARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1 ZINC000003477642 569452252 /nfs/dbraw/zinc/45/22/52/569452252.db2.gz GOTIMIZYGPSNNN-UHFFFAOYSA-N 0 0 436.489 3.749 50 30 IHEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1 ZINC000031295162 569455593 /nfs/dbraw/zinc/45/55/93/569455593.db2.gz TZLGTEPPYKFLDB-UHFFFAOYSA-N 0 0 431.970 3.933 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OCC ZINC000032089607 569459517 /nfs/dbraw/zinc/45/95/17/569459517.db2.gz CXGIEBMTURXOLI-MRXNPFEDSA-N 0 0 433.468 3.514 50 30 IHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cnc3ccccc3n2)nc1 ZINC000004147633 569460461 /nfs/dbraw/zinc/46/04/61/569460461.db2.gz FPZCVFHJKPSLSG-XMMPIXPASA-N 0 0 425.492 3.940 50 30 IHEARN COc1cc2c(cc1OC)CN(CC(=O)Nc1sc3c(c1C#N)CCCCC3)CC2 ZINC000008394105 569463208 /nfs/dbraw/zinc/46/32/08/569463208.db2.gz HJPHAUDSEMSKCF-UHFFFAOYSA-N 0 0 425.554 3.903 50 30 IHEARN CN=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000008425091 569464134 /nfs/dbraw/zinc/46/41/34/569464134.db2.gz LMQIIWLWNXNIJQ-HNNXBMFYSA-N 0 0 436.306 3.860 50 30 IHEARN Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(-c3ccc(C)cc3)c(=O)c2[nH]1 ZINC000067237217 569465468 /nfs/dbraw/zinc/46/54/68/569465468.db2.gz RUEQSQBCBPYGJK-UHFFFAOYSA-N 0 0 429.505 3.933 50 30 IHEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c2cc1OC ZINC000038655014 569465794 /nfs/dbraw/zinc/46/57/94/569465794.db2.gz IZUIDZLBFXUWPK-UHFFFAOYSA-N 0 0 448.498 3.796 50 30 IHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cnn(C)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000008925956 569487175 /nfs/dbraw/zinc/48/71/75/569487175.db2.gz FVBRIGWUNAIOLS-KOSHJBKYSA-N 0 0 439.519 3.815 50 30 IHEARN COc1ccccc1CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000008991330 569495229 /nfs/dbraw/zinc/49/52/29/569495229.db2.gz VHZPEDPXESTADI-UHFFFAOYSA-N 0 0 437.521 3.548 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008996461 569495831 /nfs/dbraw/zinc/49/58/31/569495831.db2.gz ZGOKKCMEAQIERW-OAQYLSRUSA-N 0 0 444.443 3.660 50 30 IHEARN Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2sccc2C#N)cc1 ZINC000009128273 569505398 /nfs/dbraw/zinc/50/53/98/569505398.db2.gz IGXSSSNRXDULGN-UHFFFAOYSA-N 0 0 425.466 3.528 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000009160818 569508672 /nfs/dbraw/zinc/50/86/72/569508672.db2.gz AQBZGPUUWRFPQR-JOCHJYFZSA-N 0 0 427.460 3.820 50 30 IHEARN CC[C@H](CO)n1c(SCc2ccc(C#N)cc2)nc2cc(OC)c(OC)cc2c1=O ZINC000009169922 569509232 /nfs/dbraw/zinc/50/92/32/569509232.db2.gz LDXVEMNNPXDWOF-MRXNPFEDSA-N 0 0 425.510 3.521 50 30 IHEARN O=C(N[C@]1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1 ZINC000009216114 569512117 /nfs/dbraw/zinc/51/21/17/569512117.db2.gz HFOWNLMBBMGYJU-INIZCTEOSA-N 0 0 449.282 3.794 50 30 IHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCCO3)cc1OC ZINC000009253472 569516176 /nfs/dbraw/zinc/51/61/76/569516176.db2.gz OJPRAJDNAQIPIC-HXUWFJFHSA-N 0 0 439.508 3.853 50 30 IHEARN CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000009272387 569517923 /nfs/dbraw/zinc/51/79/23/569517923.db2.gz FDMWSRYQFOYRLA-LJQANCHMSA-N 0 0 433.487 3.654 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1NC(=O)c1ccco1 ZINC000009284577 569519096 /nfs/dbraw/zinc/51/90/96/569519096.db2.gz DSSHNFLTXSJWKQ-UHFFFAOYSA-N 0 0 439.449 3.581 50 30 IHEARN COc1cc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)ccc1OCc1ccccc1 ZINC000009292592 569520006 /nfs/dbraw/zinc/52/00/06/569520006.db2.gz JYKAZMJTGOJDGI-ZMOGYAJESA-N 0 0 446.536 3.915 50 30 IHEARN COc1ccc(NC=C2C(=O)c3ccc(OC)cc3O[C@]2(O)C(F)(F)C(F)F)cc1 ZINC000009303369 569521028 /nfs/dbraw/zinc/52/10/28/569521028.db2.gz XJMQNJAXEFCJTE-XIJQHFHMSA-N 0 0 427.350 3.864 50 30 IHEARN CCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3 ZINC000009487818 569539841 /nfs/dbraw/zinc/53/98/41/569539841.db2.gz WMGUBAFEIWVNSU-UHFFFAOYSA-N 0 0 437.525 3.851 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1C#N ZINC000009578677 569548388 /nfs/dbraw/zinc/54/83/88/569548388.db2.gz ZYHGWVCHUPIDNK-QGZVFWFLSA-N 0 0 436.541 3.672 50 30 IHEARN COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(F)cc2)=C(C(C)=O)S3)cc1 ZINC000009712846 569562356 /nfs/dbraw/zinc/56/23/56/569562356.db2.gz DCODYZGYOVWHIH-UHFFFAOYSA-N 0 0 438.484 3.565 50 30 IHEARN C=CCN(C(=O)c1cn2ccccc2n1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009715170 569563022 /nfs/dbraw/zinc/56/30/22/569563022.db2.gz ZYXOFMFFXCDUSZ-UHFFFAOYSA-N 0 0 438.534 3.694 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1ccoc1C ZINC000009789091 569568032 /nfs/dbraw/zinc/56/80/32/569568032.db2.gz KQIHHEGYUPPDBB-UHFFFAOYSA-N 0 0 437.525 3.890 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2-c2ccccc2C)c1C#N ZINC000009834430 569570555 /nfs/dbraw/zinc/57/05/55/569570555.db2.gz VZIWXCOGAHQYEA-UHFFFAOYSA-N 0 0 447.524 3.633 50 30 IHEARN C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000009944569 569574087 /nfs/dbraw/zinc/57/40/87/569574087.db2.gz SNMHXADXZBPPJC-ZDUSSCGKSA-N 0 0 433.603 3.631 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000009958785 569574949 /nfs/dbraw/zinc/57/49/49/569574949.db2.gz IQGOFNXMMRLTFN-UHFFFAOYSA-N 0 0 443.253 3.592 50 30 IHEARN N#Cc1ccc(-c2csc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)n2)cc1 ZINC000010186964 569578529 /nfs/dbraw/zinc/57/85/29/569578529.db2.gz DIARFYGYBOMTNY-MRXNPFEDSA-N 0 0 444.563 3.535 50 30 IHEARN Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C#N)c1C ZINC000010337538 569581306 /nfs/dbraw/zinc/58/13/06/569581306.db2.gz KQOVGDCHIMHOCT-UHFFFAOYSA-N 0 0 437.974 3.929 50 30 IHEARN CS(=O)(=O)O[C@H](c1ccccc1Cl)[C@@H](OS(C)(=O)=O)c1ccccc1Cl ZINC000101131481 569588171 /nfs/dbraw/zinc/58/81/71/569588171.db2.gz JVYCYWYLWCDLDL-IYBDPMFKSA-N 0 0 439.338 3.728 50 30 IHEARN COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1 ZINC000004301772 132271422 /nfs/dbraw/zinc/27/14/22/132271422.db2.gz SPSRQSSNGCUSJW-NRFANRHFSA-N 0 0 436.537 3.913 50 30 IHEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000009461518 132318204 /nfs/dbraw/zinc/31/82/04/132318204.db2.gz HWEIJTONBOOPPV-DZBQEORWSA-N 0 0 444.626 3.801 50 30 IHEARN COC(=O)c1ccc([C@H]2NC(=O)N(c3ccc(C#N)cc3)C(C)=C2C(=O)OC(C)C)cc1 ZINC000011562119 132338038 /nfs/dbraw/zinc/33/80/38/132338038.db2.gz SBZRGMSLYSAXER-OAQYLSRUSA-N 0 0 433.464 3.841 50 30 IHEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312996 518313384 /nfs/dbraw/zinc/31/33/84/518313384.db2.gz RGAHPJMDZWMMEW-JOCHJYFZSA-N 0 0 449.551 3.938 50 30 IHEARN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000253501866 518469080 /nfs/dbraw/zinc/46/90/80/518469080.db2.gz GVQQNLKRJFAPTL-SVPFNEHOSA-O 0 0 425.593 3.814 50 30 IHEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1=O ZINC000014884460 518601268 /nfs/dbraw/zinc/60/12/68/518601268.db2.gz UPSXJSPZISAVPK-AKDNYQFASA-N 0 0 427.589 3.718 50 30 IHEARN C=C(Cl)CSc1nnc(CNC(=O)Cc2c(C)noc2C)n1-c1ccc(OC)cc1 ZINC000012243236 518653541 /nfs/dbraw/zinc/65/35/41/518653541.db2.gz YTHPQQTXRQYUOR-UHFFFAOYSA-N 0 0 447.948 3.584 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1ccccc1 ZINC000036031324 518793500 /nfs/dbraw/zinc/79/35/00/518793500.db2.gz PUPADWOAYIPRNO-UHFFFAOYSA-N 0 0 435.549 3.871 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)NC(C)C ZINC000036040490 518793962 /nfs/dbraw/zinc/79/39/62/518793962.db2.gz NRWNCMAPNQSFFJ-UHFFFAOYSA-N 0 0 446.617 3.927 50 30 IHEARN C=CCN([C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)S(=O)(=O)c1ccc(C)cc1 ZINC000036003918 518803155 /nfs/dbraw/zinc/80/31/55/518803155.db2.gz SKYQUQOTZVDJPU-QGZVFWFLSA-N 0 0 432.542 3.565 50 30 IHEARN C=CCN1C(=O)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)Nc2ccccc2OC)=C1C ZINC000013114290 518838548 /nfs/dbraw/zinc/83/85/48/518838548.db2.gz INBQSOLLROOTBP-NRFANRHFSA-N 0 0 435.480 3.647 50 30 IHEARN C=CCN1C2=C(C(=O)N(Cc3ccccn3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035203024 518856264 /nfs/dbraw/zinc/85/62/64/518856264.db2.gz CQRRAZKSJVUVGE-IBGZPJMESA-N 0 0 428.414 3.649 50 30 IHEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccc(OC)cc2)C1=O ZINC000003044128 518874273 /nfs/dbraw/zinc/87/42/73/518874273.db2.gz AEJJVWLZVRLDAS-XLNRJJMWSA-N 0 0 445.342 3.681 50 30 IHEARN C=CCNC(=O)N1CCCN(c2nc3ccccc3c3nnc(C4CCCCC4)n32)CC1 ZINC000037554832 518904874 /nfs/dbraw/zinc/90/48/74/518904874.db2.gz QHEFBLWZPMAZNC-UHFFFAOYSA-N 0 0 433.560 3.733 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(OC)c3)C[C@@H]12 ZINC000035871957 518931194 /nfs/dbraw/zinc/93/11/94/518931194.db2.gz LKSPZXUTBWAOJF-UNMCSNQZSA-N 0 0 445.485 3.884 50 30 IHEARN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1=O ZINC000014887429 518945522 /nfs/dbraw/zinc/94/55/22/518945522.db2.gz VRQGBNRDAQJXFT-KRWDZBQOSA-N 0 0 449.938 3.957 50 30 IHEARN C=CCOC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1ccc3c(c1)OCO3)CC2 ZINC000064754522 518977230 /nfs/dbraw/zinc/97/72/30/518977230.db2.gz OZPGVYCHEUIMLX-UHFFFAOYSA-N 0 0 430.460 3.813 50 30 IHEARN C=CCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002356453 518977715 /nfs/dbraw/zinc/97/77/15/518977715.db2.gz XNPBBCCRUZCJPQ-UHFFFAOYSA-N 0 0 432.480 3.769 50 30 IHEARN C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)nc1C ZINC000046086971 518979546 /nfs/dbraw/zinc/97/95/46/518979546.db2.gz RTLFZYKHGOXYCZ-UHFFFAOYSA-N 0 0 429.454 3.719 50 30 IHEARN C=CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCNC(=O)C3)c(Cl)c2)cc1OC ZINC000036394432 519012597 /nfs/dbraw/zinc/01/25/97/519012597.db2.gz SIHMUMJIFNSMMH-WEVVVXLNSA-N 0 0 441.915 3.502 50 30 IHEARN C=CCOc1ccc(CN(C)Cc2nc3sc(C(=O)OCC)c(C)c3c(N)n2)cc1 ZINC000012534448 519031427 /nfs/dbraw/zinc/03/14/27/519031427.db2.gz ZBKOCMXLRGFKFD-UHFFFAOYSA-N 0 0 426.542 3.955 50 30 IHEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCC(=O)NC[C@@H]1CCCO1 ZINC000021494355 519162493 /nfs/dbraw/zinc/16/24/93/519162493.db2.gz PHTQMVSWNNBZTR-INIZCTEOSA-N 0 0 441.578 3.698 50 30 IHEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc2c(c1)OCCO2 ZINC000013114694 519187351 /nfs/dbraw/zinc/18/73/51/519187351.db2.gz RBZJWRNKOYMISV-UHFFFAOYSA-N 0 0 441.484 3.928 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc2C1 ZINC000013149972 519190283 /nfs/dbraw/zinc/19/02/83/519190283.db2.gz KKQKZVAJHVPZQF-UHFFFAOYSA-N 0 0 438.528 3.859 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000008862499 519203166 /nfs/dbraw/zinc/20/31/66/519203166.db2.gz CHABHLXWDHCOJC-FQEVSTJZSA-N 0 0 434.521 3.658 50 30 IHEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F ZINC000009613039 519203272 /nfs/dbraw/zinc/20/32/72/519203272.db2.gz QUXQBJXVRGNUDJ-UHFFFAOYSA-N 0 0 437.544 3.711 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cnccn1 ZINC000009190829 519213942 /nfs/dbraw/zinc/21/39/42/519213942.db2.gz SNCLCMSYSIFQKP-UHFFFAOYSA-N 0 0 445.346 3.723 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1cccnc1 ZINC000019638679 519228370 /nfs/dbraw/zinc/22/83/70/519228370.db2.gz ZRWMASUFDLURTR-UHFFFAOYSA-N 0 0 443.554 3.667 50 30 IHEARN C=CCn1c(SCC(=O)c2ccccc2)ncc(S(=O)(=O)c2ccc(C)cc2)c1=O ZINC000080346073 519234089 /nfs/dbraw/zinc/23/40/89/519234089.db2.gz HDBLQWOAYPLVMS-UHFFFAOYSA-N 0 0 440.546 3.546 50 30 IHEARN C=CCn1c2ccccc2nc1SCc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009670040 519268771 /nfs/dbraw/zinc/26/87/71/519268771.db2.gz LZIALEJBKAUEDP-UHFFFAOYSA-N 0 0 429.567 3.536 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)c(Cl)c2)NCc2ccccn2)cc1 ZINC000015828039 519676015 /nfs/dbraw/zinc/67/60/15/519676015.db2.gz QFZRXLQBXJZMJS-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 ZINC000002625543 519829024 /nfs/dbraw/zinc/82/90/24/519829024.db2.gz MPHJKRQWGVZJSI-UWJYYQICSA-N 0 0 447.992 3.924 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011913823 519840353 /nfs/dbraw/zinc/84/03/53/519840353.db2.gz RACZKQLAVFTJKK-CTNGQTDRSA-N 0 0 439.533 3.575 50 30 IHEARN CCOCCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S/C1=N/c1ccccc1 ZINC000101743468 519910976 /nfs/dbraw/zinc/91/09/76/519910976.db2.gz IQLLVJRHJVZHAX-SXVBQMOPSA-N 0 0 448.548 3.767 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C ZINC000019633978 520503009 /nfs/dbraw/zinc/50/30/09/520503009.db2.gz BCXXITKLCFHEPT-ZKYUUJBMSA-N 0 0 441.524 3.650 50 30 IHEARN C=C1C(=NS(=O)(=O)c2ccccc2)C(=C)C(Br)C(=O)C1Br ZINC000000947552 520789775 /nfs/dbraw/zinc/78/97/75/520789775.db2.gz HUTAZMRLSAJHBY-UHFFFAOYSA-N 0 0 433.121 3.737 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000000707711 520824775 /nfs/dbraw/zinc/82/47/75/520824775.db2.gz JOZQMIYURFCWEQ-ZHRRBRCNSA-N 0 0 439.508 3.742 50 30 biogenic IHEARN CC1CCN(c2ccc(C(=O)N3CCN([C@@H](C#N)c4ccccc4)CC3)cc2[N+](=O)[O-])CC1 ZINC000049581239 521038691 /nfs/dbraw/zinc/03/86/91/521038691.db2.gz RPBRAZPYSNTGDU-DEOSSOPVSA-N 0 0 447.539 3.854 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000005045140 521268301 /nfs/dbraw/zinc/26/83/01/521268301.db2.gz ZSLMLGHKHZHPGV-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000100213181 521463955 /nfs/dbraw/zinc/46/39/55/521463955.db2.gz AMAYHHYQYKBRFH-NPNYCVGBSA-N 0 0 429.473 3.593 50 30 IHEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 ZINC000009335874 521500309 /nfs/dbraw/zinc/50/03/09/521500309.db2.gz LNFZSOBEPYFHPJ-UHFFFAOYSA-N 0 0 441.553 3.623 50 30 IHEARN CCc1ccccc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCc1c(C)nn(C)c1C ZINC000032972506 521849842 /nfs/dbraw/zinc/84/98/42/521849842.db2.gz ICDNZXGFMBDFBP-UHFFFAOYSA-N 0 0 446.555 3.956 50 30 IHEARN C[NH+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000013682415 521886082 /nfs/dbraw/zinc/88/60/82/521886082.db2.gz ARAWCIZIISDDMV-IDUWFGFVSA-N 0 0 432.270 3.699 50 30 IHEARN COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000009399180 521938090 /nfs/dbraw/zinc/93/80/90/521938090.db2.gz YERPIELSIXHRGR-RUDMXATFSA-N 0 0 436.277 3.960 50 30 IHEARN COC(=O)c1ccc(C(=O)OC)c(NC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)c1 ZINC000016249465 521979054 /nfs/dbraw/zinc/97/90/54/521979054.db2.gz GOQSXTDBAZANAO-RPPGKUMJSA-N 0 0 442.431 3.697 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC ZINC000013568538 522922038 /nfs/dbraw/zinc/92/20/38/522922038.db2.gz JHWULLYKSOPCIW-BLLLJJGKSA-N 0 0 443.446 3.995 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1OC ZINC000102928611 523376914 /nfs/dbraw/zinc/37/69/14/523376914.db2.gz IWJBMQOUYCKYQD-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)cc1 ZINC000021799617 523409134 /nfs/dbraw/zinc/40/91/34/523409134.db2.gz JZANUJCOPOBAFE-JXMROGBWSA-N 0 0 432.455 3.827 50 30 IHEARN COc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1 ZINC000069892865 523410840 /nfs/dbraw/zinc/41/08/40/523410840.db2.gz CDVYFFWLGKRFIM-SDXDJHTJSA-N 0 0 441.487 3.917 50 30 IHEARN CC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000002359449 523423146 /nfs/dbraw/zinc/42/31/46/523423146.db2.gz HAQONTJNJHWJSC-WTLZDUFCSA-N 0 0 427.526 3.957 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccncc5)c4ncn3n2)cc1 ZINC000009061316 523451485 /nfs/dbraw/zinc/45/14/85/523451485.db2.gz ITIBBEGXBQODHY-KKMKTNMSSA-N 0 0 441.495 3.698 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1F ZINC000095875802 523557214 /nfs/dbraw/zinc/55/72/14/523557214.db2.gz GNDQVKLYEPNWCU-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN CN=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000013370800 523669600 /nfs/dbraw/zinc/66/96/00/523669600.db2.gz FVERHLBWTIPBQD-MRXNPFEDSA-N 0 0 448.342 3.730 50 30 IHEARN COc1ccc(CN2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1 ZINC000009663934 524019590 /nfs/dbraw/zinc/01/95/90/524019590.db2.gz ZHXZUPQJPRAPIE-UHFFFAOYSA-N 0 0 433.489 3.898 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O ZINC000036748812 524033669 /nfs/dbraw/zinc/03/36/69/524033669.db2.gz GIJVFVOBIYBLKD-VGTKIRILSA-N 0 0 437.927 3.988 50 30 IHEARN COc1ccc(CN2CN=C(Nc3nc(C)cc(C)n3)N(Cc3ccc(OC)cc3)C2)cc1 ZINC000019320888 524039783 /nfs/dbraw/zinc/03/97/83/524039783.db2.gz HHFTZXSKANTTSL-UHFFFAOYSA-N 0 0 446.555 3.621 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020308992 524108706 /nfs/dbraw/zinc/10/87/06/524108706.db2.gz OJZWNBOWFFWEIZ-HXUWFJFHSA-N 0 0 444.915 3.584 50 30 IHEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1 ZINC000002385211 524154094 /nfs/dbraw/zinc/15/40/94/524154094.db2.gz BDPSDHJXQDUXQH-RWPZCVJISA-N 0 0 444.539 3.902 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3OC)CC2)o1 ZINC000012418787 524322829 /nfs/dbraw/zinc/32/28/29/524322829.db2.gz LJFXFNLSZDWFLH-VAWYXSNFSA-N 0 0 444.491 3.696 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3C)CC2)o1 ZINC000021799680 524322904 /nfs/dbraw/zinc/32/29/04/524322904.db2.gz XBVIVYGAWKXUKH-VAWYXSNFSA-N 0 0 428.492 3.996 50 30 IHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(C)c2C)cc1OC ZINC000032972485 524377411 /nfs/dbraw/zinc/37/74/11/524377411.db2.gz MYUWHJWCFOHMMT-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCc2c(C)nn(C)c2C)cc1OC ZINC000032972702 524377717 /nfs/dbraw/zinc/37/77/17/524377717.db2.gz GXBJEAURWRZABQ-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccco1 ZINC000009089150 524801870 /nfs/dbraw/zinc/80/18/70/524801870.db2.gz JTRSKSMUPFYQEM-FQEVSTJZSA-N 0 0 434.404 3.975 50 30 IHEARN Cc1ccc(S(=O)(=O)N(C(=N)Nc2nc(C)cc(C)n2)c2ccc(Cl)cc2)cc1 ZINC000018122346 525493006 /nfs/dbraw/zinc/49/30/06/525493006.db2.gz WRFFRVXFYKTMRV-UHFFFAOYSA-N 0 0 429.933 3.897 50 30 IHEARN Cc1c(Cl)c(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc2ccccc12 ZINC000020685172 525744081 /nfs/dbraw/zinc/74/40/81/525744081.db2.gz ZTMWVAQWJXDJSR-UHFFFAOYSA-N 0 0 440.956 3.575 50 30 IHEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)c1 ZINC000012418594 525804641 /nfs/dbraw/zinc/80/46/41/525804641.db2.gz KMEKAIJVPVXQLQ-ZHACJKMWSA-N 0 0 428.492 3.996 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008871830 526020657 /nfs/dbraw/zinc/02/06/57/526020657.db2.gz FAETWEOLEYTVOY-OAQYLSRUSA-N 0 0 440.927 3.559 50 30 IHEARN Cc1cc(Br)ccc1NC(=O)CN(C)CCC(=O)Nc1ccccc1C#N ZINC000012772621 526168273 /nfs/dbraw/zinc/16/82/73/526168273.db2.gz LGPNHQIRMIDGJT-UHFFFAOYSA-N 0 0 429.318 3.528 50 30 IHEARN N#CCCN(C(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1 ZINC000009180238 526449497 /nfs/dbraw/zinc/44/94/97/526449497.db2.gz JBPHUGCGKLMAND-UHFFFAOYSA-N 0 0 432.451 3.552 50 30 IHEARN N#CCSc1nc2cc(C(=O)N3CCCCC3)ccc2c(=O)n1CCc1ccccc1 ZINC000009775374 526479103 /nfs/dbraw/zinc/47/91/03/526479103.db2.gz QAGNDPWKXDRNRH-UHFFFAOYSA-N 0 0 432.549 3.881 50 30 IHEARN N#Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 ZINC000012552454 526600793 /nfs/dbraw/zinc/60/07/93/526600793.db2.gz UAGKBKYKPPQYIE-UHFFFAOYSA-N 0 0 449.488 3.773 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)N[C@H](c3cccs3)c3ccccc3)CC2)cc1 ZINC000022787902 526615590 /nfs/dbraw/zinc/61/55/90/526615590.db2.gz BZONFBCGVGPYAC-VWLOTQADSA-N 0 0 430.577 3.643 50 30 IHEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000021799774 526786156 /nfs/dbraw/zinc/78/61/56/526786156.db2.gz FSEXZEQOMJMKLR-DHZHZOJOSA-N 0 0 432.455 3.583 50 30 IHEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=N)c1ccc([N+](=O)[O-])o1 ZINC000012368121 526842034 /nfs/dbraw/zinc/84/20/34/526842034.db2.gz NKOQYBLWXRRXPB-UHFFFAOYSA-N 0 0 425.184 3.935 50 30 IHEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1cccnc1 ZINC000020575743 527138602 /nfs/dbraw/zinc/13/86/02/527138602.db2.gz BHVNNUOYBGAKNT-PDGQHHTCSA-N 0 0 445.953 3.960 50 30 IHEARN Cn1ncc(C(=O)ONC(=N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-n1cccc1 ZINC000012340347 527569429 /nfs/dbraw/zinc/56/94/29/527569429.db2.gz RTAOECXPOAAASN-UHFFFAOYSA-N 0 0 445.323 3.726 50 30 IHEARN FC(F)(F)c1cnc(NC(=S)NC=NOCc2nnsc2Cl)c(Cl)c1 ZINC000013396252 527689463 /nfs/dbraw/zinc/68/94/63/527689463.db2.gz LTTMLGAMLOZEFS-UHFFFAOYSA-N 0 0 431.252 3.705 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000000707713 555545448 /nfs/dbraw/zinc/54/54/48/555545448.db2.gz JOZQMIYURFCWEQ-AOMKIAJQSA-N 0 0 439.508 3.742 50 30 biogenic IHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780341 555554748 /nfs/dbraw/zinc/55/47/48/555554748.db2.gz VULYLHMDYLBPIG-SFHVURJKSA-N 0 0 432.270 3.955 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(I)o1 ZINC000000797791 555558644 /nfs/dbraw/zinc/55/86/44/555558644.db2.gz PIDSAFNGJOFYLX-OAHLLOKOSA-N 0 0 447.228 3.626 50 30 IHEARN COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000000815992 555562454 /nfs/dbraw/zinc/56/24/54/555562454.db2.gz FGJPPBSBUSHNKV-HSZRJFAPSA-N 0 0 438.524 3.601 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000001461113 555700542 /nfs/dbraw/zinc/70/05/42/555700542.db2.gz XQXIIYDDWCIRTG-GEDLKBKPSA-N 0 0 429.488 3.780 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000004019584 555953152 /nfs/dbraw/zinc/95/31/52/555953152.db2.gz PSXZVRXTUAXLTB-QRQCRPRQSA-N 0 0 437.492 3.633 50 30 IHEARN CCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC ZINC000004113373 555963803 /nfs/dbraw/zinc/96/38/03/555963803.db2.gz YOTJXJVPQHKSLM-JJIBRWJFSA-N 0 0 439.564 3.706 50 30 IHEARN COC(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 ZINC000002839233 556146053 /nfs/dbraw/zinc/14/60/53/556146053.db2.gz MGGIGAZGFOOMLP-CYBMUJFWSA-N 0 0 425.203 3.606 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000008399912 556165655 /nfs/dbraw/zinc/16/56/55/556165655.db2.gz CULCZRACWCOTSQ-BERPAHOYSA-N 0 0 440.468 3.621 50 30 IHEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000008743832 556208022 /nfs/dbraw/zinc/20/80/22/556208022.db2.gz YZHDIHROSSVJNH-QFIPXVFZSA-N 0 0 428.444 3.631 50 30 IHEARN CNc1nc(N=NCc2cc3c(cc2Br)OCO3)nc(Nc2ccccc2)n1 ZINC000008855070 556227412 /nfs/dbraw/zinc/22/74/12/556227412.db2.gz OQBRYHPRNVHBHJ-ZVBGSRNCSA-N 0 0 442.277 3.594 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1 ZINC000008996357 556239934 /nfs/dbraw/zinc/23/99/34/556239934.db2.gz JSKNQZYIBNWABJ-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000008996358 556239946 /nfs/dbraw/zinc/23/99/46/556239946.db2.gz JSKNQZYIBNWABJ-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000009129234 556248514 /nfs/dbraw/zinc/24/85/14/556248514.db2.gz UTWASNBXQDVRBE-YEJXKQKISA-N 0 0 436.468 3.621 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000009240831 556266401 /nfs/dbraw/zinc/26/64/01/556266401.db2.gz DUBJMENTPIGOGO-HXUWFJFHSA-N 0 0 433.395 3.907 50 30 IHEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Br)c1O ZINC000009311360 556279696 /nfs/dbraw/zinc/27/96/96/556279696.db2.gz KIYDIVNWLDVBTB-YAXRCOADSA-N 0 0 446.055 3.675 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC ZINC000009348501 556283997 /nfs/dbraw/zinc/28/39/97/556283997.db2.gz AKJIVSSJUGOYCG-LJQANCHMSA-N 0 0 444.447 3.933 50 30 IHEARN Cc1ccc2[nH]c3c(ncn(/N=C/c4cccc(I)c4)c3=O)c2c1 ZINC000013764539 556302452 /nfs/dbraw/zinc/30/24/52/556302452.db2.gz ZJUZNTPXCGZYQM-ZVBGSRNCSA-N 0 0 428.233 3.673 50 30 IHEARN COc1ccc(C(=O)N=C(Nc2ccc(F)c([N+](=O)[O-])c2)Nc2nc(C)cc(C)n2)cc1 ZINC000013774261 556306836 /nfs/dbraw/zinc/30/68/36/556306836.db2.gz ZJSGHGFVQOLGGN-UHFFFAOYSA-N 0 0 438.419 3.870 50 30 IHEARN COc1cccc(C[C@H]2S/C(=N\N=C\c3ccc(OC(C)C)c(OC)c3)NC2=O)c1 ZINC000012042390 556391456 /nfs/dbraw/zinc/39/14/56/556391456.db2.gz RTXYDYYGONLNLJ-VMHRPQTGSA-N 0 0 427.526 3.655 50 30 IHEARN C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003104306 556410872 /nfs/dbraw/zinc/41/08/72/556410872.db2.gz NOWVBQMOGQRYHO-UHFFFAOYSA-N 0 0 432.851 3.856 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000028628005 556457308 /nfs/dbraw/zinc/45/73/08/556457308.db2.gz GGCCALMOMZYBBA-IVZQSRNASA-N 0 0 427.460 3.579 50 30 IHEARN Cc1cc(C2=NN/C(=N\c3cccc(Cl)c3)SC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000015452853 556528769 /nfs/dbraw/zinc/52/87/69/556528769.db2.gz ORVZHWVGWMBMHF-INIZCTEOSA-N 0 0 436.990 3.846 50 30 IHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cnc3onc(C)c3c2)cc1OC ZINC000032905853 556556779 /nfs/dbraw/zinc/55/67/79/556556779.db2.gz UTOMZCUQDQGZDJ-LJQANCHMSA-N 0 0 437.496 3.926 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972643 556591099 /nfs/dbraw/zinc/59/10/99/556591099.db2.gz JQXJLPIJEQQICK-UHFFFAOYSA-N 0 0 433.512 3.612 50 30 IHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccccc2OC)c1C ZINC000032973331 556593855 /nfs/dbraw/zinc/59/38/55/556593855.db2.gz URNPBDGTFHFHFG-UHFFFAOYSA-N 0 0 449.555 3.978 50 30 IHEARN C#CCOc1ccc(/C=C2/SC(NC(=O)c3ccccc3)=C(C(=O)OCC)C2=O)cc1 ZINC000033789243 556635240 /nfs/dbraw/zinc/63/52/40/556635240.db2.gz MXYKFPUIFNMFRX-XDJHFCHBSA-N 0 0 433.485 3.560 50 30 IHEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccnc3)nc(N3CCCCCC3)n2)cc1 ZINC000032929302 556668894 /nfs/dbraw/zinc/66/88/94/556668894.db2.gz YSLSGBOYGBBELR-HAHDFKILSA-N 0 0 433.476 3.745 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000017180144 556671705 /nfs/dbraw/zinc/67/17/05/556671705.db2.gz PNVSVGLOGQCMIH-JOCHJYFZSA-N 0 0 439.508 3.960 50 30 IHEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000017242276 556673884 /nfs/dbraw/zinc/67/38/84/556673884.db2.gz CONXEQMKKDQRLS-INIZCTEOSA-N 0 0 427.526 3.710 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000019536109 556794139 /nfs/dbraw/zinc/79/41/39/556794139.db2.gz CHKSZORJECBQSE-LJQANCHMSA-N 0 0 429.513 3.880 50 30 IHEARN CC[C@@H](C)c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000019636470 556835335 /nfs/dbraw/zinc/83/53/35/556835335.db2.gz PDLODJIEBNIYDG-LZCVXGSNSA-N 0 0 442.541 3.920 50 30 IHEARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)Nc1nc[nH]n1 ZINC000033175287 556886934 /nfs/dbraw/zinc/88/69/34/556886934.db2.gz SYBGXONDHRHVJK-UHFFFAOYSA-N 0 0 426.889 3.597 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019804948 556917977 /nfs/dbraw/zinc/91/79/77/556917977.db2.gz HHOZRFFOHFQWQF-BXKMTCNYSA-N 0 0 447.487 3.959 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000019884020 556937971 /nfs/dbraw/zinc/93/79/71/556937971.db2.gz YADLTVVHRNRCAC-LJQANCHMSA-N 0 0 446.956 3.702 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000020029020 556967876 /nfs/dbraw/zinc/96/78/76/556967876.db2.gz XVEGRUSQXQAACN-WILYLXEWSA-N 0 0 431.916 3.906 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000020149661 556990900 /nfs/dbraw/zinc/99/09/00/556990900.db2.gz COROOIJCMFPXAV-QHCPKHFHSA-N 0 0 446.503 3.733 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)Nc1ccc(OC)cc1C)C2 ZINC000097138480 556991607 /nfs/dbraw/zinc/99/16/07/556991607.db2.gz NSWOGASJZXTCDK-DEOSSOPVSA-N 0 0 437.544 3.953 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046126711 557038480 /nfs/dbraw/zinc/03/84/80/557038480.db2.gz YXZIDGUKVSXNHC-UHFFFAOYSA-N 0 0 432.480 3.650 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cc(C)ccc2OC)c1 ZINC000046128346 557039038 /nfs/dbraw/zinc/03/90/38/557039038.db2.gz AWZRBOYFSYQGMK-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1Cl ZINC000046127983 557039106 /nfs/dbraw/zinc/03/91/06/557039106.db2.gz XCVQRCPRLFNOGI-UHFFFAOYSA-N 0 0 438.871 3.870 50 30 IHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)c(Cl)c2)cc1C ZINC000046134668 557041249 /nfs/dbraw/zinc/04/12/49/557041249.db2.gz IZJKXBVJYBVSKO-UHFFFAOYSA-N 0 0 432.927 3.626 50 30 IHEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1 ZINC000046140702 557041871 /nfs/dbraw/zinc/04/18/71/557041871.db2.gz IUQKIHFZNAPYAO-GOSISDBHSA-N 0 0 426.536 3.869 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1 ZINC000046132903 557042593 /nfs/dbraw/zinc/04/25/93/557042593.db2.gz KIMMIXVVFVIYQG-SFHVURJKSA-N 0 0 429.904 3.812 50 30 IHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 ZINC000046133190 557043015 /nfs/dbraw/zinc/04/30/15/557043015.db2.gz SPLXTOPHIBMFGS-INIZCTEOSA-N 0 0 435.402 3.811 50 30 IHEARN CC(C)CCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000033272256 557051016 /nfs/dbraw/zinc/05/10/16/557051016.db2.gz UGTLCMAZJDEVHZ-JOCHJYFZSA-N 0 0 432.524 3.577 50 30 IHEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000024607279 557153676 /nfs/dbraw/zinc/15/36/76/557153676.db2.gz KIUSSVNSMAVIIP-UHFFFAOYSA-N 0 0 431.945 3.587 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C)ccc3n2C)cc1 ZINC000100820985 557186095 /nfs/dbraw/zinc/18/60/95/557186095.db2.gz PKWPAVBDHHPMMI-GHVJWSGMSA-N 0 0 441.578 3.652 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973562 557206703 /nfs/dbraw/zinc/20/67/03/557206703.db2.gz KESRWOSQKNVWBB-GKVQKNEHSA-N 0 0 429.567 3.742 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000169620842 557208556 /nfs/dbraw/zinc/20/85/56/557208556.db2.gz QYYFJCSVYHKMBF-ILWGZMRPSA-N 0 0 444.487 3.992 50 30 IHEARN COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)o2)cc1 ZINC000011648888 557219482 /nfs/dbraw/zinc/21/94/82/557219482.db2.gz OZKGJFJRWCNBCD-UHFFFAOYSA-N 0 0 426.523 3.822 50 30 IHEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000025762562 557224816 /nfs/dbraw/zinc/22/48/16/557224816.db2.gz AYSMOKZGAQVJIW-IBGZPJMESA-N 0 0 439.313 3.846 50 30 IHEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018069257 557234991 /nfs/dbraw/zinc/23/49/91/557234991.db2.gz RPZFCVKTPLFZJU-ZLNRFVROSA-N 0 0 425.444 3.618 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000100209157 557247882 /nfs/dbraw/zinc/24/78/82/557247882.db2.gz KLWPAZFMZNRXKA-BOPFTXTBSA-N 0 0 442.449 3.853 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1OC ZINC000018198032 557250094 /nfs/dbraw/zinc/25/00/94/557250094.db2.gz WAMKCEXKGDBMSK-IVZQSRNASA-N 0 0 447.451 3.619 50 30 IHEARN C=CCn1c2cc(C)cc(C)c2s/c1=N/C(=O)CCS(=O)(=O)c1ccc(OC)cc1 ZINC000101117592 557256816 /nfs/dbraw/zinc/25/68/16/557256816.db2.gz NYTPBBFTPBCVQN-GHVJWSGMSA-N 0 0 444.578 3.806 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000100581931 557265322 /nfs/dbraw/zinc/26/53/22/557265322.db2.gz WUTWLGJVSNRQJV-JOCHJYFZSA-N 0 0 443.540 3.973 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000101287945 557268239 /nfs/dbraw/zinc/26/82/39/557268239.db2.gz SRHJQMSPAHQLST-ZHHPLPSFSA-N 0 0 443.503 3.960 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299242 557270448 /nfs/dbraw/zinc/27/04/48/557270448.db2.gz LRVLCCZCUUZEFC-SCQYRGFBSA-N 0 0 434.970 3.574 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314051 557272514 /nfs/dbraw/zinc/27/25/14/557272514.db2.gz FUZXATIRMCYUBS-JBCNATCCSA-N 0 0 433.464 3.553 50 30 IHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231627 557293623 /nfs/dbraw/zinc/29/36/23/557293623.db2.gz JIRALAJALISUFZ-HVESIFNPSA-N 0 0 443.253 3.965 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CCn2nnc(-c3ccc(Cl)cc3)n2)c1C#N ZINC000014093753 557301140 /nfs/dbraw/zinc/30/11/40/557301140.db2.gz JLXJFUDXXUQLKG-UHFFFAOYSA-N 0 0 449.902 3.954 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3ccccc3C)n2)c1C#N ZINC000014183226 557313721 /nfs/dbraw/zinc/31/37/21/557313721.db2.gz OTLJOHKTFSTEBQ-UHFFFAOYSA-N 0 0 425.496 3.626 50 30 IHEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100123869 557319221 /nfs/dbraw/zinc/31/92/21/557319221.db2.gz RPZFCVKTPLFZJU-ZRBLBEILSA-N 0 0 425.444 3.618 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@H]4C)c(=O)n3n2)cc1 ZINC000033168332 557326325 /nfs/dbraw/zinc/32/63/25/557326325.db2.gz VVTOGGWFXYENAE-HBBMIWKISA-N 0 0 429.501 3.747 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000102596995 557357494 /nfs/dbraw/zinc/35/74/94/557357494.db2.gz WWOUTGMVLVPUNP-LFVOPCPISA-N 0 0 444.325 3.987 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000102625568 557359971 /nfs/dbraw/zinc/35/99/71/557359971.db2.gz UDOZYEQIDLMIDE-LFVOPCPISA-N 0 0 449.375 3.718 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102623818 557360045 /nfs/dbraw/zinc/36/00/45/557360045.db2.gz OEZQDNVQZAFVNF-GHNGSUTGSA-N 0 0 425.397 3.725 50 30 IHEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccccc3Cl)CC2)c1 ZINC000102633560 557360658 /nfs/dbraw/zinc/36/06/58/557360658.db2.gz OIOZUWLODHEPPC-LJQANCHMSA-N 0 0 442.947 3.617 50 30 IHEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(OC)c1 ZINC000102660361 557361957 /nfs/dbraw/zinc/36/19/57/557361957.db2.gz UNVFBCNTHCIBAP-GOSISDBHSA-N 0 0 445.475 3.834 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000102664426 557362278 /nfs/dbraw/zinc/36/22/78/557362278.db2.gz HIMZMMQCWTUDBM-YSRXLGAZSA-N 0 0 442.990 3.530 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 ZINC000102645843 557363952 /nfs/dbraw/zinc/36/39/52/557363952.db2.gz WVULRUXAQAQIBK-IXCJUEIHSA-N 0 0 427.884 3.949 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102704793 557366070 /nfs/dbraw/zinc/36/60/70/557366070.db2.gz VYMFTDWYBAIULR-JBCNATCCSA-N 0 0 434.448 3.935 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1C ZINC000102713968 557374575 /nfs/dbraw/zinc/37/45/75/557374575.db2.gz GAMNJDUIVKWXCQ-JBCNATCCSA-N 0 0 434.448 3.935 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1 ZINC000102736451 557374811 /nfs/dbraw/zinc/37/48/11/557374811.db2.gz SNJXNRWZUUSVEJ-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102751908 557383185 /nfs/dbraw/zinc/38/31/85/557383185.db2.gz VRQDNMRZQMWUSF-WOOAAIBNSA-N 0 0 435.505 3.785 50 30 IHEARN N#Cc1ccc(CSc2nnc(NC(=O)CCNC(=O)c3cccs3)s2)cc1 ZINC000024068616 557394741 /nfs/dbraw/zinc/39/47/41/557394741.db2.gz STCYQJMTTNPFGS-UHFFFAOYSA-N 0 0 429.552 3.522 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102862401 557402837 /nfs/dbraw/zinc/40/28/37/557402837.db2.gz FCZMUYAANBJMGC-MRJHHRETSA-N 0 0 429.432 3.920 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102868107 557404559 /nfs/dbraw/zinc/40/45/59/557404559.db2.gz FACGEVDQAJXUKB-WOOAAIBNSA-N 0 0 434.473 3.849 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102868202 557404815 /nfs/dbraw/zinc/40/48/15/557404815.db2.gz FPCNXUNSLVMWRO-YDJIHCHBSA-N 0 0 434.448 3.935 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102881463 557407613 /nfs/dbraw/zinc/40/76/13/557407613.db2.gz VCJSSBYGXPPOJB-MRJHHRETSA-N 0 0 445.431 3.620 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102880247 557407720 /nfs/dbraw/zinc/40/77/20/557407720.db2.gz AZDQISOGYPWNQF-YDJIHCHBSA-N 0 0 434.404 3.818 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1 ZINC000102882777 557408497 /nfs/dbraw/zinc/40/84/97/557408497.db2.gz UMNGNYXVLCKOIS-GROYHEBESA-N 0 0 434.286 3.809 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102896925 557411151 /nfs/dbraw/zinc/41/11/51/557411151.db2.gz FYCLLHODDMKSSH-MOBKVPTQSA-N 0 0 447.443 3.681 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3OC)C[C@H]12 ZINC000104917293 557465534 /nfs/dbraw/zinc/46/55/34/557465534.db2.gz VWVIMHQSHWMBJX-GHTZIAJQSA-N 0 0 445.485 3.884 50 30 IHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NCc1ccncc1 ZINC000045940605 557549048 /nfs/dbraw/zinc/54/90/48/557549048.db2.gz RMQIJTVSOPFWFI-UHFFFAOYSA-N 0 0 431.496 3.837 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)Cc1c[nH]c3ccccc13)C2 ZINC000097096484 557832252 /nfs/dbraw/zinc/83/22/52/557832252.db2.gz KEUKDGWEKLYSTR-VWLOTQADSA-N 0 0 431.540 3.654 50 30 IHEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000001279548 562921143 /nfs/dbraw/zinc/92/11/43/562921143.db2.gz ISIPAHVMEJHZSV-AFUMVMLFSA-N 0 0 443.488 3.587 50 30 IHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000002196540 562926121 /nfs/dbraw/zinc/92/61/21/562926121.db2.gz YRKFUVKTTVRORB-UHFFFAOYSA-N 0 0 430.555 3.864 50 30 IHEARN COc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)nc2C#N)cc1 ZINC000002421056 562927558 /nfs/dbraw/zinc/92/75/58/562927558.db2.gz DXPHGFRWZPLPDG-FSEGOYHTSA-N 0 0 442.522 3.679 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009471244 562971807 /nfs/dbraw/zinc/97/18/07/562971807.db2.gz GQXTXFDTESQKJT-QHCPKHFHSA-N 0 0 443.455 3.942 50 30 IHEARN CC(C)c1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009530019 562973034 /nfs/dbraw/zinc/97/30/34/562973034.db2.gz FQLIVGIHBULWBR-RBUKOAKNSA-N 0 0 429.567 3.552 50 30 IHEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000013116375 562984472 /nfs/dbraw/zinc/98/44/72/562984472.db2.gz DXWPMPKRONMHRN-GVAUOCQISA-N 0 0 437.492 3.823 50 30 IHEARN CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccccc1C)c1cc(O)ccc1O2 ZINC000015953249 563020418 /nfs/dbraw/zinc/02/04/18/563020418.db2.gz HHFNQUCCEKLAEU-LKUDQCMESA-N 0 0 438.553 3.555 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1 ZINC000086056980 568642210 /nfs/dbraw/zinc/64/22/10/568642210.db2.gz SAVFAMGQKKFUJY-IBGZPJMESA-N 0 0 431.517 3.857 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959804 568646413 /nfs/dbraw/zinc/64/64/13/568646413.db2.gz OOSBQAYFWDPXFF-INIZCTEOSA-N 0 0 425.510 3.811 50 30 IHEARN C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 ZINC000000978068 568648578 /nfs/dbraw/zinc/64/85/78/568648578.db2.gz DCXPZICUVPCMQS-OAQYLSRUSA-N 0 0 446.429 3.964 50 30 IHEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)c(OC)cc2OC)c(C#N)c1C ZINC000001054161 568654489 /nfs/dbraw/zinc/65/44/89/568654489.db2.gz PPSSZLOEFWWISA-UHFFFAOYSA-N 0 0 431.514 3.688 50 30 IHEARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 ZINC000034854198 568738364 /nfs/dbraw/zinc/73/83/64/568738364.db2.gz FZQQXTLVOLBRFL-INIZCTEOSA-N 0 0 436.581 3.708 50 30 IHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000001783256 568740078 /nfs/dbraw/zinc/74/00/78/568740078.db2.gz GEUBVBGPLFQJBK-ATVHPVEESA-N 0 0 441.490 3.706 50 30 IHEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O ZINC000006023892 568740270 /nfs/dbraw/zinc/74/02/70/568740270.db2.gz VZLDAJDDNLFENO-AFUMVMLFSA-N 0 0 443.488 3.587 50 30 IHEARN CC[C@@H](C)c1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000031584316 568740634 /nfs/dbraw/zinc/74/06/34/568740634.db2.gz SQZDSOOTUTXNEM-QGZVFWFLSA-N 0 0 437.569 3.751 50 30 IHEARN C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000334158054 568750851 /nfs/dbraw/zinc/75/08/51/568750851.db2.gz LUFDBFJULSUKBP-CNCLKSFRSA-N 0 0 438.596 3.654 50 30 IHEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1OC ZINC000003655723 568753398 /nfs/dbraw/zinc/75/33/98/568753398.db2.gz QRRWHQIOKBEDIO-IBGZPJMESA-N 0 0 447.472 3.968 50 30 IHEARN N#Cc1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O ZINC000001401578 568786507 /nfs/dbraw/zinc/78/65/07/568786507.db2.gz PFVWNZWXYAPUFK-UHFFFAOYSA-N 0 0 441.196 3.640 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1O ZINC000009169690 568817854 /nfs/dbraw/zinc/81/78/54/568817854.db2.gz OFMFLZHRICLKGE-UHFFFAOYSA-N 0 0 425.470 3.784 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(N)cc1 ZINC000009290993 568818401 /nfs/dbraw/zinc/81/84/01/568818401.db2.gz HADSEJIIUDSMHN-UHFFFAOYSA-N 0 0 437.525 3.621 50 30 IHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccc(OC)c1 ZINC000009569625 568819032 /nfs/dbraw/zinc/81/90/32/568819032.db2.gz KWWJGDRBSBPUDA-KRWDZBQOSA-N 0 0 425.510 3.617 50 30 IHEARN C=CCn1c(-c2ccc(OC)cc2)nn(CN(C)Cc2ccc(C(=O)NC)cc2)c1=S ZINC000014246922 568825591 /nfs/dbraw/zinc/82/55/91/568825591.db2.gz BLWSFHQXAJAPNI-UHFFFAOYSA-N 0 0 437.569 3.725 50 30 IHEARN C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O ZINC000015012754 568828137 /nfs/dbraw/zinc/82/81/37/568828137.db2.gz JSCIEAHPUXZGSX-UNOMPAQXSA-N 0 0 440.452 3.521 50 30 IHEARN C=CCSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3 ZINC000015839569 568828642 /nfs/dbraw/zinc/82/86/42/568828642.db2.gz CELNLQKEBXIOOW-HSZRJFAPSA-N 0 0 438.553 3.623 50 30 IHEARN CC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc2)CC1 ZINC000085642147 568828938 /nfs/dbraw/zinc/82/89/38/568828938.db2.gz UXZFVCGPJZBEFJ-UHFFFAOYSA-N 0 0 426.473 3.835 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 ZINC000016736615 568830411 /nfs/dbraw/zinc/83/04/11/568830411.db2.gz CHQJYCRMHHHJHC-QNGOZBTKSA-N 0 0 449.532 3.728 50 30 IHEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000630214 568831985 /nfs/dbraw/zinc/83/19/85/568831985.db2.gz XJJKIAZIXAKBNQ-CQSZACIVSA-N 0 0 445.566 3.600 50 30 IHEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1c(Cl)cccc1Cl ZINC000006144053 568836801 /nfs/dbraw/zinc/83/68/01/568836801.db2.gz VTFVOGARUVYDAM-LSFURLLWSA-N 0 0 434.283 3.814 50 30 IHEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000006144054 568845995 /nfs/dbraw/zinc/84/59/95/568845995.db2.gz XZBLBRPMEILCII-LSFURLLWSA-N 0 0 434.283 3.814 50 30 IHEARN C=CCNc1nc(SCC(N)=O)nc2nnc(-c3ccccc3)c(-c3ccccc3)c21 ZINC000019897631 568855376 /nfs/dbraw/zinc/85/53/76/568855376.db2.gz LDJBFTSHNPBCFI-UHFFFAOYSA-N 0 0 428.521 3.929 50 30 IHEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020353786 568855949 /nfs/dbraw/zinc/85/59/49/568855949.db2.gz GUWLUSPQTLLUNY-NRFANRHFSA-N 0 0 437.496 3.836 50 30 IHEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 ZINC000024609019 568860660 /nfs/dbraw/zinc/86/06/60/568860660.db2.gz HOMJYFJRVOFNDF-UHFFFAOYSA-N 0 0 428.554 3.740 50 30 IHEARN COc1ccc(/N=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C=C4CN2CCOCC2)cc1 ZINC000575473189 568873263 /nfs/dbraw/zinc/87/32/63/568873263.db2.gz MCJOYBJGHNTRCS-SLEBQGDGSA-N 0 0 431.536 3.979 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 ZINC000024923761 568880288 /nfs/dbraw/zinc/88/02/88/568880288.db2.gz LESNCYCTVZTFLK-QRJOEMBSSA-N 0 0 432.524 3.980 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2)s1 ZINC000102663861 568888050 /nfs/dbraw/zinc/88/80/50/568888050.db2.gz LTMRDIPFPMGEOS-QJGVGSKSSA-N 0 0 433.489 3.796 50 30 IHEARN Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1C ZINC000013012623 568901245 /nfs/dbraw/zinc/90/12/45/568901245.db2.gz AWXPDVMMAPYHRU-VWLOTQADSA-N 0 0 447.560 3.701 50 30 IHEARN COC(=O)c1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1 ZINC000064473736 568930477 /nfs/dbraw/zinc/93/04/77/568930477.db2.gz YZMXIMOUACTJKW-UHFFFAOYSA-N 0 0 432.455 3.887 50 30 IHEARN COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1 ZINC000013108768 568936657 /nfs/dbraw/zinc/93/66/57/568936657.db2.gz SSVZJASXTFZHDH-UHFFFAOYSA-N 0 0 438.505 3.844 50 30 aggregator IHEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)CC(C)C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167575 568968622 /nfs/dbraw/zinc/96/86/22/568968622.db2.gz KWIOMPMUWKBYKE-DEOSSOPVSA-N 0 0 435.549 3.888 50 30 IHEARN C[C@@H](NS(=O)(=O)CC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000089904758 569167014 /nfs/dbraw/zinc/16/70/14/569167014.db2.gz SEXKQVBGKLCFIO-GOSISDBHSA-N 0 0 441.553 3.587 50 30 IHEARN C=CCOC(=O)COc1ccc2cc(-c3cc(=O)oc4cc(OC)ccc43)c(=O)oc2c1 ZINC000002133374 569185024 /nfs/dbraw/zinc/18/50/24/569185024.db2.gz WEACQSZVSLZJLE-UHFFFAOYSA-N 0 0 434.400 3.683 50 30 biogenic IHEARN COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191722 569190654 /nfs/dbraw/zinc/19/06/54/569190654.db2.gz GDXFIXJLQIASOB-ADLMAVQZSA-N 0 0 431.480 3.750 50 30 IHEARN O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000252597729 569193398 /nfs/dbraw/zinc/19/33/98/569193398.db2.gz CULCZRACWCOTSQ-HZPDHXFCSA-N 0 0 440.468 3.621 50 30 IHEARN CCOC(=O)c1csc(=NN=Cc2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1 ZINC000252607306 569194655 /nfs/dbraw/zinc/19/46/55/569194655.db2.gz GZXYSPLAJMYTIP-UHFFFAOYSA-N 0 0 441.509 3.676 50 30 IHEARN N#Cc1ccc(S(=O)(=O)N2CCN(Cc3sc4ccccc4c3Cl)CC2)cc1 ZINC000027372529 569195513 /nfs/dbraw/zinc/19/55/13/569195513.db2.gz MXLKLWBRVLVPDT-UHFFFAOYSA-N 0 0 431.970 3.933 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(F)cc3)S2)cc1 ZINC000252617026 569197627 /nfs/dbraw/zinc/19/76/27/569197627.db2.gz KKPVBBCUOMCYRP-QGZVFWFLSA-N 0 0 429.473 3.593 50 30 IHEARN COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000252628092 569203647 /nfs/dbraw/zinc/20/36/47/569203647.db2.gz SHYQDLIVBDIJEG-UHFFFAOYSA-N 0 0 434.460 3.578 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1Cl ZINC000252677650 569210557 /nfs/dbraw/zinc/21/05/57/569210557.db2.gz ZKTVFFXPLRUVBK-UHFFFAOYSA-N 0 0 431.883 3.634 50 30 IHEARN C=C[C@]1(COCc2ccccc2)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1 ZINC000584884018 569266696 /nfs/dbraw/zinc/26/66/96/569266696.db2.gz ASKJAQWLLAHJKD-ZFFYZDHPSA-N 0 0 440.492 3.565 50 30 IHEARN CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@@]23C)OCCO6)OCCO1 ZINC000253531218 569283879 /nfs/dbraw/zinc/28/38/79/569283879.db2.gz NAEYIXYMDLDGKL-UGUYMYHCSA-N 0 0 449.588 3.562 50 30 IHEARN CCO[C@@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)O1 ZINC000253531409 569283944 /nfs/dbraw/zinc/28/39/44/569283944.db2.gz KPMVTEIRVTYPFF-BWAQTVOLSA-N 0 0 428.525 3.538 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253534421 569284055 /nfs/dbraw/zinc/28/40/55/569284055.db2.gz IASNEQDWRXBECK-HTFFNDPKSA-N 0 0 430.541 3.952 50 30 IHEARN C[S@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1 ZINC000225464159 569302942 /nfs/dbraw/zinc/30/29/42/569302942.db2.gz QQBUQLUFJBJGPB-QHCPKHFHSA-N 0 0 447.763 3.653 50 30 IHEARN N#Cc1cccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)c1 ZINC000012973668 569305569 /nfs/dbraw/zinc/30/55/69/569305569.db2.gz GOVWOARYSJDBJL-AREMUKBSSA-N 0 0 436.471 3.676 50 30 IHEARN CN(CCC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)Nc1ccc(F)cc1 ZINC000013057322 569308406 /nfs/dbraw/zinc/30/84/06/569308406.db2.gz YYWKWGWSYZSKOP-UHFFFAOYSA-N 0 0 428.533 3.927 50 30 IHEARN C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](Cc2ccccc2C(F)(F)F)C(C)(C)C)C1=O ZINC000328594007 569317432 /nfs/dbraw/zinc/31/74/32/569317432.db2.gz HTKMSTBPAJMBGM-OAHLLOKOSA-N 0 0 439.434 3.596 50 30 IHEARN C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000019901740 569331843 /nfs/dbraw/zinc/33/18/43/569331843.db2.gz AZDGVFOEIHSGGO-NRFANRHFSA-N 0 0 430.976 3.947 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309617 569359854 /nfs/dbraw/zinc/35/98/54/569359854.db2.gz IDNPQEOMYDTPMY-JOCHJYFZSA-N 0 0 438.524 3.664 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=O)C(C)C ZINC000096211174 569386632 /nfs/dbraw/zinc/38/66/32/569386632.db2.gz ASMPMBFDLWTWRP-UHFFFAOYSA-N 0 0 431.602 3.992 50 30 IHEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1 ZINC000002619035 569410619 /nfs/dbraw/zinc/41/06/19/569410619.db2.gz JWHKZSDWAGAPMV-UHFFFAOYSA-N 0 0 432.546 3.992 50 30 IHEARN COc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1Cl ZINC000002620347 569410942 /nfs/dbraw/zinc/41/09/42/569410942.db2.gz NPRKETUNTVCQOM-UHFFFAOYSA-N 0 0 442.928 3.512 50 30 IHEARN CCN(Cc1ccc(Br)s1)C(=O)CSc1nc(C)nc(C)c1C#N ZINC000029674375 569431801 /nfs/dbraw/zinc/43/18/01/569431801.db2.gz DYBQIPARRNLHFE-UHFFFAOYSA-N 0 0 425.377 3.930 50 30 IHEARN N#Cc1ccc(CN2CCCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1 ZINC000057432156 569435040 /nfs/dbraw/zinc/43/50/40/569435040.db2.gz IGZBZVXPWIRYCO-UHFFFAOYSA-N 0 0 443.551 3.650 50 30 IHEARN C[C@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)c1ccc(OCc2cccnc2)cc1 ZINC000057964208 569443618 /nfs/dbraw/zinc/44/36/18/569443618.db2.gz DPGXRZLRFPGOTC-KRWDZBQOSA-N 0 0 438.491 3.791 50 30 IHEARN COC[C@@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000003304253 569445190 /nfs/dbraw/zinc/44/51/90/569445190.db2.gz ISPMDCSJMCIXSA-QGZVFWFLSA-N 0 0 436.537 3.643 50 30 IHEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl ZINC000031812365 569457884 /nfs/dbraw/zinc/45/78/84/569457884.db2.gz JUFUMUYADSEUCV-ROCUFFSZSA-N 0 0 448.914 3.626 50 30 IHEARN C=CCn1c(Cn2cnc3ccccc32)nnc1S[C@@H]1CCc2ccccc2NC1=O ZINC000031820772 569458077 /nfs/dbraw/zinc/45/80/77/569458077.db2.gz DITGFULBDYTRJT-HXUWFJFHSA-N 0 0 430.537 3.908 50 30 IHEARN COc1ccc2[nH]cc(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3ccncc3)c2c1 ZINC000032046747 569458961 /nfs/dbraw/zinc/45/89/61/569458961.db2.gz QDLFEYCBVVEQGI-UUYOSTAYSA-N 0 0 445.500 4.000 50 30 IHEARN COc1ccc2[nH]cc(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3cccnc3)c2c1 ZINC000032046744 569459010 /nfs/dbraw/zinc/45/90/10/569459010.db2.gz CHOOUOYATCGTIA-JJFYIABZSA-N 0 0 445.500 4.000 50 30 IHEARN Cc1ccc(C(=O)N=c2c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1 ZINC000008914792 569485471 /nfs/dbraw/zinc/48/54/71/569485471.db2.gz WGWMVVATRUEOFZ-UHFFFAOYSA-N 0 0 425.492 3.535 50 30 IHEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1 ZINC000008974839 569492965 /nfs/dbraw/zinc/49/29/65/569492965.db2.gz ROZJADYRGGITSD-HXUWFJFHSA-N 0 0 427.464 3.982 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000008996460 569495800 /nfs/dbraw/zinc/49/58/00/569495800.db2.gz ZGOKKCMEAQIERW-NRFANRHFSA-N 0 0 444.443 3.660 50 30 IHEARN COc1ccc(Nc2oc(-c3cc(S(=O)(=O)N4CCCC4)c(C)o3)nc2C#N)cc1 ZINC000040284500 569497903 /nfs/dbraw/zinc/49/79/03/569497903.db2.gz PFGLFFCPGOAZCU-UHFFFAOYSA-N 0 0 428.470 3.651 50 30 IHEARN COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1 ZINC000009051160 569498706 /nfs/dbraw/zinc/49/87/06/569498706.db2.gz OMUMWIKOYQUJBF-BKUYFWCQSA-N 0 0 436.441 3.857 50 30 IHEARN C=C[C@@H](C)n1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009123897 569504170 /nfs/dbraw/zinc/50/41/70/569504170.db2.gz MBBXOGCXSLSZQH-MRXNPFEDSA-N 0 0 429.480 3.588 50 30 IHEARN Cc1cc(NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)c2cc(Br)ccc2n1 ZINC000009158544 569508540 /nfs/dbraw/zinc/50/85/40/569508540.db2.gz KRAFKJMIPQUNIO-UHFFFAOYSA-N 0 0 426.230 3.982 50 30 IHEARN COc1ccc(-c2csc3ncnc(OCC(=O)N[C@](C)(C#N)C4CC4)c23)cc1OC ZINC000009170633 569509299 /nfs/dbraw/zinc/50/92/99/569509299.db2.gz CSANBXHJXGESCZ-JOCHJYFZSA-N 0 0 438.509 3.563 50 30 IHEARN COC(=O)C(C(=O)CSc1nnc2cc(C)c3ccccc3n21)=C1Nc2ccccc2N1 ZINC000009224274 569513189 /nfs/dbraw/zinc/51/31/89/569513189.db2.gz QNXRFAKKDAFSAR-UHFFFAOYSA-N 0 0 445.504 3.774 50 30 IHEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000009232575 569513792 /nfs/dbraw/zinc/51/37/92/569513792.db2.gz WJEDZALXCNGPBU-YPAWHYETSA-N 0 0 440.415 3.518 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000009271939 569517797 /nfs/dbraw/zinc/51/77/97/569517797.db2.gz HDSNRDRKRFPXDT-LIRRHRJNSA-N 0 0 429.494 3.523 50 30 IHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccn3)c2ncn1CCc1ccccc1 ZINC000009281701 569518610 /nfs/dbraw/zinc/51/86/10/569518610.db2.gz MKBTWUVSKAHHJN-MUFRIFMGSA-N 0 0 445.486 3.814 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009357587 569525629 /nfs/dbraw/zinc/52/56/29/569525629.db2.gz NMPQEOCFJMKILO-GOSISDBHSA-N 0 0 425.397 3.881 50 30 IHEARN Cc1ccc2c(c1)O[C@@H](c1cc(Br)cc3c1OCOC3)C/C2=N\NC(N)=S ZINC000009357392 569525642 /nfs/dbraw/zinc/52/56/42/569525642.db2.gz KRXQAUHVNXDCGI-HRKXOBMBSA-N 0 0 448.342 3.685 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C)nn4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000009427281 569533327 /nfs/dbraw/zinc/53/33/27/569533327.db2.gz XIBJCBREHOKPGN-OPAMFIHVSA-N 0 0 431.452 3.919 50 30 IHEARN C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1ccncc1 ZINC000009469412 569538817 /nfs/dbraw/zinc/53/88/17/569538817.db2.gz VTZSWLCSVNVDOV-UHFFFAOYSA-N 0 0 431.529 3.638 50 30 IHEARN Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009508380 569542308 /nfs/dbraw/zinc/54/23/08/569542308.db2.gz IKZYNABETBBVPG-UHFFFAOYSA-N 0 0 433.555 3.909 50 30 IHEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009585894 569549597 /nfs/dbraw/zinc/54/95/97/569549597.db2.gz MNKIALRIWFMGPP-UHFFFAOYSA-N 0 0 431.539 3.931 50 30 IHEARN C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000009633511 569554290 /nfs/dbraw/zinc/55/42/90/569554290.db2.gz HUAKJQKHIIWEJU-GFCCVEGCSA-N 0 0 443.431 3.909 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2C(=O)CCCC2=N3)cc1 ZINC000009731699 569564680 /nfs/dbraw/zinc/56/46/80/569564680.db2.gz NNUDYWXYSBYGQF-JOCHJYFZSA-N 0 0 432.480 3.993 50 30 IHEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2cccc(OC)c2)=C(C(C)=O)S3)cc1 ZINC000009737612 569564780 /nfs/dbraw/zinc/56/47/80/569564780.db2.gz FSGVHWGBUWVKDX-UHFFFAOYSA-N 0 0 436.493 3.510 50 30 IHEARN C=CCN(CC(=O)N[C@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000009738652 569564918 /nfs/dbraw/zinc/56/49/18/569564918.db2.gz QOOXKWDLCFBMHR-GOSISDBHSA-N 0 0 438.549 3.903 50 30 IHEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000009789296 569568141 /nfs/dbraw/zinc/56/81/41/569568141.db2.gz QATBYIQSTQRJNG-SFHVURJKSA-N 0 0 436.283 3.951 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1C#N ZINC000009834439 569570583 /nfs/dbraw/zinc/57/05/83/569570583.db2.gz JNLSXYOCGPBSKX-UHFFFAOYSA-N 0 0 447.524 3.539 50 30 IHEARN C=CCNc1nc(C(=O)OCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cs1 ZINC000010132872 569578046 /nfs/dbraw/zinc/57/80/46/569578046.db2.gz DHHOIYQHBLAXQZ-UHFFFAOYSA-N 0 0 445.482 3.568 50 30 IHEARN CCn1c2ccc(C#N)cc2nc1NC(=O)C1CCN(C(=O)CCOc2ccccc2)CC1 ZINC000095449932 569585015 /nfs/dbraw/zinc/58/50/15/569585015.db2.gz MSWSCOOAXXWOHT-UHFFFAOYSA-N 0 0 445.523 3.574 50 30 IHEARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2[N+](=O)[O-])C1 ZINC000009127311 132305333 /nfs/dbraw/zinc/30/53/33/132305333.db2.gz NRZKNWZIYFOUFL-KBPBESRZSA-N 0 0 442.497 3.806 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000009491746 132319312 /nfs/dbraw/zinc/31/93/12/132319312.db2.gz RRSGWYQREGNRJT-UHFFFAOYSA-N 0 0 440.569 3.831 50 30 IHEARN CC(C)c1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013608618 132351599 /nfs/dbraw/zinc/35/15/99/132351599.db2.gz LTUPFVDELZHURB-UHFFFAOYSA-N 0 0 447.583 3.689 50 30 IHEARN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2Cl)S1)[C@@H]1Cc2ccccc2C(=O)O1 ZINC000012195062 518460570 /nfs/dbraw/zinc/46/05/70/518460570.db2.gz COLDMQUEJXBEFL-XUYLAZSVSA-N 0 0 427.913 3.628 50 30 IHEARN C=C(C)C(=O)OCCOc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1 ZINC000077011177 518586619 /nfs/dbraw/zinc/58/66/19/518586619.db2.gz KRSIODKTBYBKQU-UHFFFAOYSA-N 0 0 425.485 3.930 50 30 IHEARN C=C(C)COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC ZINC000040268069 518615409 /nfs/dbraw/zinc/61/54/09/518615409.db2.gz JEDWVIAFPYNMII-MRXNPFEDSA-N 0 0 445.483 3.706 50 30 IHEARN C=C(Cl)COc1cc(CN(C(=O)c2ccccn2)[C@H]2CCCCNC2=O)ccc1OC ZINC000012453733 518651153 /nfs/dbraw/zinc/65/11/53/518651153.db2.gz VUOYRHNXPFBOHU-IBGZPJMESA-N 0 0 443.931 3.533 50 30 IHEARN C=CCN(C(=O)CSc1nc2c(nc[nH]c2=O)n1-c1ccc(C)cc1)c1ccccc1 ZINC000012462108 518733508 /nfs/dbraw/zinc/73/35/08/518733508.db2.gz HUCGVLJKTNWNCI-UHFFFAOYSA-N 0 0 431.521 3.729 50 30 biogenic,in-vitro IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1 ZINC000002476100 518773482 /nfs/dbraw/zinc/77/34/82/518773482.db2.gz BGWUKLOCKNLOGA-HNNXBMFYSA-N 0 0 431.583 3.883 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3[C@H]2C1=O ZINC000013690581 518847764 /nfs/dbraw/zinc/84/77/64/518847764.db2.gz HUDXZHXDVGQACG-DOIPELPJSA-N 0 0 436.870 3.733 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000248136059 518847873 /nfs/dbraw/zinc/84/78/73/518847873.db2.gz MXSBLONLZBEEEB-CMOCDZPBSA-N 0 0 448.906 3.603 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3cc(Cl)ccc3C)cc2C1=O ZINC000012863192 518849832 /nfs/dbraw/zinc/84/98/32/518849832.db2.gz FOUVHFGIFWTRBM-UHFFFAOYSA-N 0 0 439.899 3.531 50 30 IHEARN C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000012343853 518967655 /nfs/dbraw/zinc/96/76/55/518967655.db2.gz PIAKNLMLYAALSD-MHWRWJLKSA-N 0 0 430.254 3.678 50 30 IHEARN C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1 ZINC000012343848 518967806 /nfs/dbraw/zinc/96/78/06/518967806.db2.gz NBGJCNIYRNKODD-SFQUDFHCSA-N 0 0 431.242 3.857 50 30 IHEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)OC)o2)C(=O)C[C@@H]1c1cccc(F)c1 ZINC000037576653 518968906 /nfs/dbraw/zinc/96/89/06/518968906.db2.gz SORHYBWXYHKPGS-GOSISDBHSA-N 0 0 427.428 3.725 50 30 IHEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 ZINC000065364621 519048387 /nfs/dbraw/zinc/04/83/87/519048387.db2.gz SLZJNGWIPIXHHA-LJQANCHMSA-N 0 0 430.512 3.610 50 30 IHEARN C=CCn1c(C(=O)NCc2ccc(Cl)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561436 519165571 /nfs/dbraw/zinc/16/55/71/519165571.db2.gz UUDFCXXULCDLNJ-UHFFFAOYSA-N 0 0 431.945 3.661 50 30 IHEARN C=CCn1c(CN(CC2CC2)C(=O)C2CCCC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031303 519179747 /nfs/dbraw/zinc/17/97/47/519179747.db2.gz NUURDVLPCIBKKX-UHFFFAOYSA-N 0 0 441.597 3.972 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1 ZINC000006073566 519217330 /nfs/dbraw/zinc/21/73/30/519217330.db2.gz URHNQVDOGFDMQX-UHFFFAOYSA-N 0 0 435.553 3.699 50 30 IHEARN C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nc2cc(Cl)ccc2c1=O ZINC000008707395 519236924 /nfs/dbraw/zinc/23/69/24/519236924.db2.gz GXXSKVXBWOMLJN-UHFFFAOYSA-N 0 0 430.942 3.906 50 30 IHEARN C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(F)cc1 ZINC000009464760 519250070 /nfs/dbraw/zinc/25/00/70/519250070.db2.gz AJFCAQOPIASBBM-HXUWFJFHSA-N 0 0 438.528 3.962 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O ZINC000032911041 519250666 /nfs/dbraw/zinc/25/06/66/519250666.db2.gz OOZKRQHBICCCIS-ZDUSSCGKSA-N 0 0 448.976 3.875 50 30 IHEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)sc1Cl ZINC000013133038 519262502 /nfs/dbraw/zinc/26/25/02/519262502.db2.gz QHBBIPCEIGHCAZ-CYVLTUHYSA-N 0 0 448.378 3.646 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cc(F)ccc2C)c1C ZINC000064813833 519269186 /nfs/dbraw/zinc/26/91/86/519269186.db2.gz NVARSCMLXWYPIL-UHFFFAOYSA-N 0 0 445.498 3.990 50 30 IHEARN CC(C)Cn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2cccc(Cl)c2)c1=O ZINC000034694364 519483941 /nfs/dbraw/zinc/48/39/41/519483941.db2.gz KSAAKDSSNVFORC-UHFFFAOYSA-N 0 0 433.899 3.578 50 30 IHEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(=O)c1ccccc1 ZINC000012402692 519691908 /nfs/dbraw/zinc/69/19/08/519691908.db2.gz JLBXNFOKAYFPFV-JOCHJYFZSA-N 0 0 430.426 3.665 50 30 IHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(F)c2)cc1 ZINC000032972511 519709579 /nfs/dbraw/zinc/70/95/79/519709579.db2.gz UTNLFCARVNUJRA-UHFFFAOYSA-N 0 0 436.491 3.533 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccccc1 ZINC000004199883 520260740 /nfs/dbraw/zinc/26/07/40/520260740.db2.gz PWVUUBCSUNRRQI-HXUWFJFHSA-N 0 0 427.504 3.786 50 30 IHEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3cccs3)C2=O)cc1 ZINC000096167271 520386013 /nfs/dbraw/zinc/38/60/13/520386013.db2.gz NCZUJHJGYMBGJG-NEIHUHTASA-N 0 0 430.555 3.851 50 30 IHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019314540 520505961 /nfs/dbraw/zinc/50/59/61/520505961.db2.gz FQRDFRZLZYDRCG-IBGZPJMESA-N 0 0 442.468 3.881 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000036258362 520537657 /nfs/dbraw/zinc/53/76/57/520537657.db2.gz UJYWKLRRMUWRTC-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036258068 520541790 /nfs/dbraw/zinc/54/17/90/520541790.db2.gz LVHUITGZWQWPJL-LDADJPATSA-N 0 0 427.478 3.953 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203741 520823947 /nfs/dbraw/zinc/82/39/47/520823947.db2.gz ZHRONQWFOSFDES-LAUBAEHRSA-N 0 0 440.496 3.921 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000078549939 520876660 /nfs/dbraw/zinc/87/66/60/520876660.db2.gz PDBDYNOKIOFMMU-HXUWFJFHSA-N 0 0 440.452 3.608 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(C)cc1 ZINC000006155979 521276730 /nfs/dbraw/zinc/27/67/30/521276730.db2.gz RKESRCWCHIRRQB-RBBKRZOGSA-N 0 0 427.522 3.686 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1 ZINC000018044160 521463527 /nfs/dbraw/zinc/46/35/27/521463527.db2.gz URQUGTZPXFXYAK-FNWSHLARSA-N 0 0 425.510 3.762 50 30 IHEARN CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nc(C)c(C(C)=O)cc1C#N ZINC000012782410 521610757 /nfs/dbraw/zinc/61/07/57/521610757.db2.gz NKIVXFBNBNEWQN-UHFFFAOYSA-N 0 0 447.538 3.754 50 30 IHEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000021046769 521705580 /nfs/dbraw/zinc/70/55/80/521705580.db2.gz WVMIWZAWSVOOPI-UHFFFAOYSA-N 0 0 438.572 3.828 50 30 IHEARN COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000013140915 521936303 /nfs/dbraw/zinc/93/63/03/521936303.db2.gz QMFCWGMWPGQMCI-RMKNXTFCSA-N 0 0 443.297 3.692 50 30 IHEARN COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)c1C ZINC000003352035 522282344 /nfs/dbraw/zinc/28/23/44/522282344.db2.gz QTPXSMNONQEYAM-UGAXZCSASA-N 0 0 440.496 3.663 50 30 IHEARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1cccc(C#N)c1 ZINC000012846885 522503417 /nfs/dbraw/zinc/50/34/17/522503417.db2.gz IIZQSCDNEQVWSU-UHFFFAOYSA-N 0 0 425.794 3.706 50 30 IHEARN COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019760600 522916013 /nfs/dbraw/zinc/91/60/13/522916013.db2.gz UGNSBCMBXJAMMP-KSFYIVLOSA-N 0 0 441.524 3.727 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Br)c1 ZINC000012911784 523276947 /nfs/dbraw/zinc/27/69/47/523276947.db2.gz LAHRUNJIORHELV-QGZVFWFLSA-N 0 0 434.286 3.965 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2C)c1C ZINC000032971812 523639180 /nfs/dbraw/zinc/63/91/80/523639180.db2.gz ITBOAZADUUGZJW-UHFFFAOYSA-N 0 0 433.512 3.955 50 30 IHEARN CN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000013286289 523673953 /nfs/dbraw/zinc/67/39/53/523673953.db2.gz LIAQKWZRSTWJED-YACCPEJUSA-N 0 0 437.521 3.528 50 30 IHEARN COc1ccc(CCc2nnc(NC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)[nH]2)cc1 ZINC000095480033 523985282 /nfs/dbraw/zinc/98/52/82/523985282.db2.gz VDSLEYRYTSSXFZ-OAQYLSRUSA-N 0 0 433.512 3.867 50 30 IHEARN COc1ccc(CNC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020575635 524016830 /nfs/dbraw/zinc/01/68/30/524016830.db2.gz WBXAFNCUPLVNPJ-ZHZULCJRSA-N 0 0 440.546 3.921 50 30 IHEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccccc4F)CC3)s2)c1 ZINC000021704673 524124777 /nfs/dbraw/zinc/12/47/77/524124777.db2.gz UUEOIRMQDUHMIG-UHFFFAOYSA-N 0 0 439.516 3.699 50 30 IHEARN COc1ccccc1-c1nc(NC(=O)Cc2nn(CC(C)C)c(=O)c3ccccc23)n[nH]1 ZINC000095477231 524278026 /nfs/dbraw/zinc/27/80/26/524278026.db2.gz VEBBIECXEMQZFJ-UHFFFAOYSA-N 0 0 432.484 3.677 50 30 IHEARN Cc1cccc(NC(=O)CN2c3ccccc3C(=NNc3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000100488449 524597663 /nfs/dbraw/zinc/59/76/63/524597663.db2.gz DVOKUPKHVNUUFK-XTCLZLMSSA-N 0 0 429.436 3.705 50 30 IHEARN Cc1ccc(COc2ccc(/C=N/n3c4nncn4nc(C(C)(C)C)c3=O)cc2)c(C)c1 ZINC000012378074 524629187 /nfs/dbraw/zinc/62/91/87/524629187.db2.gz GLSPCDCHZGKXAS-LGJNPRDNSA-N 0 0 430.512 3.662 50 30 IHEARN Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)c1 ZINC000021799500 524714469 /nfs/dbraw/zinc/71/44/69/524714469.db2.gz KQAVFTSWVACGLB-ZHACJKMWSA-N 0 0 428.492 3.753 50 30 IHEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(/C=N/CCO)c4ccccc4C3c3ccccc32)cc1 ZINC000008403828 524930279 /nfs/dbraw/zinc/93/02/79/524930279.db2.gz PXYJASOTVKPJHJ-PZLXCXKTSA-N 0 0 436.511 3.609 50 30 IHEARN C[C@@H]1C[C@@H]1c1ccc(CN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C2CC2)o1 ZINC000095462329 525339582 /nfs/dbraw/zinc/33/95/82/525339582.db2.gz OMMZUHYGOOXRQN-QMMLZNLJSA-N 0 0 438.597 3.838 50 30 IHEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1ccc(Cl)cc1Cl)C2=O ZINC000012661998 525357255 /nfs/dbraw/zinc/35/72/55/525357255.db2.gz GGQFHWDIGKBYSO-JRASGKOJSA-N 0 0 441.318 3.951 50 30 biogenic IHEARN Cc1ccc(S(=O)(=O)N=C2CC(=C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1 ZINC000100999445 525483349 /nfs/dbraw/zinc/48/33/49/525483349.db2.gz UZDYRCLWJQOHSM-LHLOQNFPSA-N 0 0 449.528 3.870 50 30 IHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000012585956 525678411 /nfs/dbraw/zinc/67/84/11/525678411.db2.gz KYBJYNPBDUXKHU-UHFFFAOYSA-N 0 0 439.520 3.937 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)COc2ccc(Cl)cc2)c1C#N ZINC000012931620 525685847 /nfs/dbraw/zinc/68/58/47/525685847.db2.gz RKGQNNDZVZWETM-UHFFFAOYSA-N 0 0 441.871 3.832 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1 ZINC000021799862 525762433 /nfs/dbraw/zinc/76/24/33/525762433.db2.gz WXOVLYZXPQIZRR-ZHACJKMWSA-N 0 0 428.492 3.996 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1 ZINC000095483371 525783498 /nfs/dbraw/zinc/78/34/98/525783498.db2.gz AMWSSRPPFQKLOU-QFIPXVFZSA-N 0 0 431.492 3.869 50 30 IHEARN Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4C)cc3)coc2c1 ZINC000036396908 526122377 /nfs/dbraw/zinc/12/23/77/526122377.db2.gz VNMISYFBHJVDCU-FLFQWRMESA-N 0 0 425.510 3.735 50 30 IHEARN C[C@@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1 ZINC000058316829 526239211 /nfs/dbraw/zinc/23/92/11/526239211.db2.gz PPGAJHZDMZCVRS-FQEVSTJZSA-N 0 0 439.515 3.994 50 30 IHEARN N#CCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 ZINC000012521976 526461558 /nfs/dbraw/zinc/46/15/58/526461558.db2.gz GBLCGKIWMSRJRH-UHFFFAOYSA-N 0 0 433.324 3.758 50 30 IHEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000012552390 526461971 /nfs/dbraw/zinc/46/19/71/526461971.db2.gz JFXWDTIZGAZROV-UHFFFAOYSA-N 0 0 446.488 3.939 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)N[C@@H](c3cccs3)c3ccc(F)cc3)CC2)cc1 ZINC000022799487 526614318 /nfs/dbraw/zinc/61/43/18/526614318.db2.gz XVCBRTKFODETCO-RUZDIDTESA-N 0 0 448.567 3.782 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 ZINC000022804837 526615934 /nfs/dbraw/zinc/61/59/34/526615934.db2.gz NASHWGWARZZNKZ-UHFFFAOYSA-N 0 0 438.531 3.546 50 30 IHEARN N#Cc1ccc(NC(=O)COC(=O)COc2ccc(F)cc2Br)cc1Cl ZINC000021173504 526652448 /nfs/dbraw/zinc/65/24/48/526652448.db2.gz TYIRUCMTLHJHGS-UHFFFAOYSA-N 0 0 441.640 3.674 50 30 IHEARN N#Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl ZINC000022414558 526656591 /nfs/dbraw/zinc/65/65/91/526656591.db2.gz WLWKKHVKBXNPIK-CQSZACIVSA-N 0 0 438.336 3.904 50 30 IHEARN N#Cc1cccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1 ZINC000022239875 526730853 /nfs/dbraw/zinc/73/08/53/526730853.db2.gz GXDMABOBFFAJJB-UHFFFAOYSA-N 0 0 428.517 3.949 50 30 IHEARN N=C(NOC(=O)c1ccc(I)cc1)c1ccc(Br)cc1 ZINC000012655362 526809926 /nfs/dbraw/zinc/80/99/26/526809926.db2.gz QBHPEBWQLUJTHM-UHFFFAOYSA-N 0 0 445.054 3.531 50 30 IHEARN O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000015686576 526819261 /nfs/dbraw/zinc/81/92/61/526819261.db2.gz RZZISGSORAAQFU-HNNXBMFYSA-N 0 0 435.299 3.853 50 30 IHEARN Cc1sc2ncnc(Sc3ccccc3C(=O)OCC(=O)N(C)CCC#N)c2c1C ZINC000036654586 526901438 /nfs/dbraw/zinc/90/14/38/526901438.db2.gz RGHAYXNQDLQMQZ-UHFFFAOYSA-N 0 0 440.550 3.988 50 30 IHEARN O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O ZINC000072270822 527325898 /nfs/dbraw/zinc/32/58/98/527325898.db2.gz PQTORGYBPZDIIF-UHFFFAOYSA-N 0 0 448.525 3.707 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1 ZINC000013555570 527662532 /nfs/dbraw/zinc/66/25/32/527662532.db2.gz JWRXGQLYYRVUMQ-OVGZCAFISA-N 0 0 426.991 3.517 50 30 IHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1OC ZINC000001187941 555674934 /nfs/dbraw/zinc/67/49/34/555674934.db2.gz GZMYAUDXSIUYHY-LASGFXPTSA-N 0 0 448.342 3.631 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001213236 555682740 /nfs/dbraw/zinc/68/27/40/555682740.db2.gz XKHALFCTYDREBZ-VBKZILBWSA-N 0 0 446.887 3.938 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055218 555730323 /nfs/dbraw/zinc/73/03/23/555730323.db2.gz IMHWUVHNQQRERU-IBGZPJMESA-N 0 0 449.931 3.848 50 30 IHEARN CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002259635 555763548 /nfs/dbraw/zinc/76/35/48/555763548.db2.gz NEARVXUFLXYVLU-HXUWFJFHSA-N 0 0 447.514 3.902 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002775908 555817842 /nfs/dbraw/zinc/81/78/42/555817842.db2.gz HIVMKQDMNMRPEQ-OAQYLSRUSA-N 0 0 431.554 3.968 50 30 IHEARN O=C1C(=C2SCCS2)C(=O)C(=C2SCCS2)C(=O)C1=C1SCCS1 ZINC000008387016 556162388 /nfs/dbraw/zinc/16/23/88/556162388.db2.gz CVLKHIRVZCZDEJ-UHFFFAOYSA-N 0 0 432.660 3.782 50 30 IHEARN Cc1ccc(S(=O)(=O)ONC(N)=CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000008626650 556193459 /nfs/dbraw/zinc/19/34/59/556193459.db2.gz ICPQZNAPFRTSNM-UHFFFAOYSA-N 0 0 449.838 3.674 50 30 IHEARN CCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S ZINC000097474690 556216460 /nfs/dbraw/zinc/21/64/60/556216460.db2.gz VGFBKXAMTCMZSA-QGOAFFKASA-N 0 0 444.626 3.947 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000008904784 556231536 /nfs/dbraw/zinc/23/15/36/556231536.db2.gz MITFXOAZQZGUKS-QFIPXVFZSA-N 0 0 427.460 3.820 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 ZINC000009242602 556266683 /nfs/dbraw/zinc/26/66/83/556266683.db2.gz IRTBLHTVGGQLHN-HSZRJFAPSA-N 0 0 444.487 3.885 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009334463 556283125 /nfs/dbraw/zinc/28/31/25/556283125.db2.gz OLDRPWLLFDPSIM-HXUWFJFHSA-N 0 0 431.404 3.781 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000009559901 556298547 /nfs/dbraw/zinc/29/85/47/556298547.db2.gz MRNHLPXPLCZRBO-SJORKVTESA-N 0 0 437.492 3.725 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1 ZINC000032772690 556335686 /nfs/dbraw/zinc/33/56/86/556335686.db2.gz TVMVEOYPCFWFAH-NPMXOYFQSA-N 0 0 440.569 3.952 50 30 IHEARN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000032827719 556411463 /nfs/dbraw/zinc/41/14/63/556411463.db2.gz MQFMJTRMPXPZIC-UHFFFAOYSA-N 0 0 436.903 3.534 50 30 IHEARN COc1cc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(Br)c1O ZINC000032654858 556546253 /nfs/dbraw/zinc/54/62/53/556546253.db2.gz BSWIAXNVNPWVFU-JAIQZWGSSA-N 0 0 441.347 3.773 50 30 IHEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000015894481 556562216 /nfs/dbraw/zinc/56/22/16/556562216.db2.gz PENICLBLZCPIGF-JSJMYKNQSA-N 0 0 442.990 3.530 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000015934792 556565732 /nfs/dbraw/zinc/56/57/32/556565732.db2.gz GZKWNXNTDIWVOX-GAJHUEQPSA-N 0 0 443.503 3.875 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1)c1ccc2c(c1)OCO2 ZINC000015934944 556566025 /nfs/dbraw/zinc/56/60/25/556566025.db2.gz RIABCOGFXOTQEE-NRFANRHFSA-N 0 0 432.407 3.728 50 30 IHEARN CCOC(=O)[C@@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1)c1cccc(O)c1 ZINC000072308963 556568403 /nfs/dbraw/zinc/56/84/03/556568403.db2.gz KDZAHISTULODSS-QHCPKHFHSA-N 0 0 446.507 3.504 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1OC ZINC000015951930 556568849 /nfs/dbraw/zinc/56/88/49/556568849.db2.gz NFGURHNVNRTTJJ-KRWDZBQOSA-N 0 0 432.270 3.674 50 30 IHEARN Cc1ccccc1NC(=O)Cc1nc(CN2CCN(c3ccc(C#N)cc3F)CC2)cs1 ZINC000072309154 556569381 /nfs/dbraw/zinc/56/93/81/556569381.db2.gz HAOCGUZPPNXJMZ-UHFFFAOYSA-N 0 0 449.555 3.966 50 30 IHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc1 ZINC000032972501 556590669 /nfs/dbraw/zinc/59/06/69/556590669.db2.gz QIJNBIIYAQUYJM-UHFFFAOYSA-N 0 0 432.528 3.702 50 30 IHEARN COC(=O)c1cccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972564 556590922 /nfs/dbraw/zinc/59/09/22/556590922.db2.gz STDFOATZHCETTD-UHFFFAOYSA-N 0 0 447.539 3.838 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1F ZINC000016736584 556633647 /nfs/dbraw/zinc/63/36/47/556633647.db2.gz JADFCNALQFHNMA-FQEVSTJZSA-N 0 0 439.443 3.601 50 30 IHEARN N#Cc1c(COC(=O)[C@@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cn2ccccc12 ZINC000032922177 556644797 /nfs/dbraw/zinc/64/47/97/556644797.db2.gz ZKQQLMNTZBZEHG-QGZVFWFLSA-N 0 0 443.381 3.806 50 30 IHEARN N#Cc1c(COC(=O)[C@H]2CCN(c3cccc(OC(F)(F)F)c3)C2=O)cn2ccccc12 ZINC000032922179 556644832 /nfs/dbraw/zinc/64/48/32/556644832.db2.gz ZKQQLMNTZBZEHG-KRWDZBQOSA-N 0 0 443.381 3.806 50 30 IHEARN CCOC(=O)Cc1csc(NC(=O)CSc2nc(-c3ccccc3)ccc2C#N)n1 ZINC000033011235 556659808 /nfs/dbraw/zinc/65/98/08/556659808.db2.gz IWEBIECGFKRFBI-UHFFFAOYSA-N 0 0 438.534 3.913 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011913814 556672515 /nfs/dbraw/zinc/67/25/15/556672515.db2.gz XWRRDZVZRWMSDY-QFBILLFUSA-N 0 0 445.562 3.637 50 30 IHEARN COc1ccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000017242271 556673916 /nfs/dbraw/zinc/67/39/16/556673916.db2.gz CONXEQMKKDQRLS-MRXNPFEDSA-N 0 0 427.526 3.710 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055280 556719170 /nfs/dbraw/zinc/71/91/70/556719170.db2.gz QWKAHPGKRHHXIK-LJQANCHMSA-N 0 0 435.904 3.602 50 30 biogenic,in-vitro IHEARN O=c1[n-]c(-[n+]2cccc(Cc3ccccc3)c2)c(C=NNC(=S)Nc2ccccc2)s1 ZINC000013816773 556744092 /nfs/dbraw/zinc/74/40/92/556744092.db2.gz QEMZCVDVERXBFO-UHFFFAOYSA-O 0 0 446.581 3.624 50 30 IHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCC ZINC000019633373 556833538 /nfs/dbraw/zinc/83/35/38/556833538.db2.gz ODPYQJBPLLIFDE-UDWIEESQSA-N 0 0 441.347 3.867 50 30 IHEARN C=CCN(CC=C)CN1c2ccccc2/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000110174501 556840863 /nfs/dbraw/zinc/84/08/63/556840863.db2.gz KMHRQGIGJHANDZ-PNHLSOANSA-N 0 0 441.535 3.583 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033088171 556855968 /nfs/dbraw/zinc/85/59/68/556855968.db2.gz VSLQDRHXWFWSSA-KRWDZBQOSA-N 0 0 430.489 3.977 50 30 IHEARN Cc1nc(NC(=[NH2+])N2CCC(Cc3ccccc3)CC2)[n-]c(=O)c1CCc1ccccc1 ZINC000019819794 556923169 /nfs/dbraw/zinc/92/31/69/556923169.db2.gz YHTQCZPVPNBTSX-UHFFFAOYSA-N 0 0 429.568 3.764 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000020028941 556967919 /nfs/dbraw/zinc/96/79/19/556967919.db2.gz LCDCXQRBGZMGFG-FUVFPRGESA-N 0 0 435.879 3.655 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 ZINC000020029061 556968202 /nfs/dbraw/zinc/96/82/02/556968202.db2.gz UIDDXYTVTPXDPS-KHDYIWLOSA-N 0 0 431.916 3.905 50 30 IHEARN COc1ccc(CCN/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1OC ZINC000020166532 556994030 /nfs/dbraw/zinc/99/40/30/556994030.db2.gz YAUADCHISHMEEI-VKAVYKQESA-N 0 0 435.476 3.724 50 30 IHEARN NC(=O)c1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 ZINC000098001252 557012120 /nfs/dbraw/zinc/01/21/20/557012120.db2.gz HQQONIZVINCPKC-SECBINFHSA-N 0 0 448.188 3.759 50 30 IHEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1 ZINC000011274092 557032622 /nfs/dbraw/zinc/03/26/22/557032622.db2.gz ZVAKETGTJICWEH-UHFFFAOYSA-N 0 0 432.505 3.742 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131790 557040164 /nfs/dbraw/zinc/04/01/64/557040164.db2.gz KRNDCFSAFXZLMF-KRWDZBQOSA-N 0 0 432.883 3.814 50 30 IHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Cl)cc2C)cc1 ZINC000046140685 557042027 /nfs/dbraw/zinc/04/20/27/557042027.db2.gz KWQGULWYSCDKNO-UHFFFAOYSA-N 0 0 428.964 3.741 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1 ZINC000023203287 557089195 /nfs/dbraw/zinc/08/91/95/557089195.db2.gz XREPAUVZPFMQPR-UHFFFAOYSA-N 0 0 443.550 3.920 50 30 IHEARN Cc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4ccc(C#N)cc4)CC3)[nH]n2)cc1C ZINC000049406589 557101961 /nfs/dbraw/zinc/10/19/61/557101961.db2.gz YPIZBMFJHFPILA-UHFFFAOYSA-N 0 0 427.508 3.600 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C/C(=O)OC)C(=O)N2CCc2cccs2)cc1 ZINC000024522026 557150084 /nfs/dbraw/zinc/15/00/84/557150084.db2.gz FZYHQHBHPWBSLY-VRUOMWOPSA-N 0 0 444.534 3.787 50 30 IHEARN O=C1C=C(CCCCCC2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br ZINC000095722650 557160259 /nfs/dbraw/zinc/16/02/59/557160259.db2.gz MOHIVAXCUGQXQZ-UHFFFAOYSA-N 0 0 442.103 3.651 50 30 IHEARN N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 ZINC000014738146 557168908 /nfs/dbraw/zinc/16/89/08/557168908.db2.gz MRYVXJATOMZHRB-UHFFFAOYSA-N 0 0 447.944 3.794 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100895772 557199290 /nfs/dbraw/zinc/19/92/90/557199290.db2.gz IMUYHLFFAOLDIQ-GWSFVKJMSA-N 0 0 446.550 3.693 50 30 IHEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1cccc(Cl)c1Cl ZINC000018200335 557249101 /nfs/dbraw/zinc/24/91/01/557249101.db2.gz BPVNKCUTJWIAMG-PSLIRLAXSA-N 0 0 444.274 3.921 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(N(C)C)cc3)C2)cc1OC ZINC000018200919 557249635 /nfs/dbraw/zinc/24/96/35/557249635.db2.gz GLOLKAKEVAKXBQ-OSPHWJPCSA-N 0 0 445.523 3.777 50 30 IHEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201090 557249717 /nfs/dbraw/zinc/24/97/17/557249717.db2.gz QFOHSEUXOZFJTJ-HXUWFJFHSA-N 0 0 449.466 3.807 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198437 557250393 /nfs/dbraw/zinc/25/03/93/557250393.db2.gz YNOWFHDOHWLART-QMHKHESXSA-N 0 0 432.480 3.720 50 30 IHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018198670 557250458 /nfs/dbraw/zinc/25/04/58/557250458.db2.gz BQEBCONQDVWWRG-LJQANCHMSA-N 0 0 434.481 3.896 50 30 IHEARN Cn1ccnc1[C@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000604418725 557250661 /nfs/dbraw/zinc/25/06/61/557250661.db2.gz QYMZYVQHNIUHDA-NRFANRHFSA-N 0 0 427.533 3.845 50 30 IHEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc(OC)c1OC ZINC000018219476 557252203 /nfs/dbraw/zinc/25/22/03/557252203.db2.gz SPLRCAKAMWHCJZ-QGZVFWFLSA-N 0 0 430.530 3.684 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)cc1 ZINC000027020886 557254956 /nfs/dbraw/zinc/25/49/56/557254956.db2.gz DCMLEGRXJAMUGK-FQEVSTJZSA-N 0 0 443.883 3.726 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303105 557271105 /nfs/dbraw/zinc/27/11/05/557271105.db2.gz DBLBXGQHUZWWIB-SJYAKKJOSA-N 0 0 448.997 3.570 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301040 557271126 /nfs/dbraw/zinc/27/11/26/557271126.db2.gz CZDYLJDXGCWRDW-SCQYRGFBSA-N 0 0 434.970 3.574 50 30 IHEARN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(F)cc1 ZINC000002860427 557308226 /nfs/dbraw/zinc/30/82/26/557308226.db2.gz FJEHJABUKQIBQP-UHFFFAOYSA-N 0 0 442.516 3.843 50 30 IHEARN C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccccc1F ZINC000002877089 557313050 /nfs/dbraw/zinc/31/30/50/557313050.db2.gz XXGXSDWECWTASF-UHFFFAOYSA-N 0 0 439.516 3.824 50 30 IHEARN Cc1c(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)sc2[nH]c(C)nc(=O)c12 ZINC000032708065 557313724 /nfs/dbraw/zinc/31/37/24/557313724.db2.gz GUJWGPYAEGTZPV-YVLHZVERSA-N 0 0 437.521 3.639 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102369168 557318823 /nfs/dbraw/zinc/31/88/23/557318823.db2.gz SLNLUMDFTOGTJL-HOGKFDNTSA-N 0 0 429.476 3.886 50 30 IHEARN Cc1ccc(C(=O)NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000104201705 557321942 /nfs/dbraw/zinc/32/19/42/557321942.db2.gz VIEUGUMSPWGHHH-QYQHSDTDSA-N 0 0 444.512 3.992 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000102483219 557330560 /nfs/dbraw/zinc/33/05/60/557330560.db2.gz AQXQAQJJBKCNJW-MRJHHRETSA-N 0 0 435.480 3.777 50 30 IHEARN Cc1c(NC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000000837593 557338261 /nfs/dbraw/zinc/33/82/61/557338261.db2.gz MCZHZAUIHQUMOB-MZJWZYIUSA-N 0 0 436.475 3.922 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102512678 557350333 /nfs/dbraw/zinc/35/03/33/557350333.db2.gz BACWBSDXYGMTOS-JBCNATCCSA-N 0 0 431.444 3.997 50 30 IHEARN O=C(/C=C1\S/C(=N\Cc2cccnc2)N(Cc2cccnc2)C1=O)Nc1ccc(F)cc1 ZINC000102521793 557352922 /nfs/dbraw/zinc/35/29/22/557352922.db2.gz IDMFQRNTDIZXMY-PQHUPVKOSA-N 0 0 447.495 3.770 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102525749 557353121 /nfs/dbraw/zinc/35/31/21/557353121.db2.gz KHIGIYZMCTUXBY-MRJHHRETSA-N 0 0 447.443 3.697 50 30 IHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(OC)cc(OC)c4)CC3)c2c1 ZINC000044166865 557364845 /nfs/dbraw/zinc/36/48/45/557364845.db2.gz KPPICOTUPACJBY-UHFFFAOYSA-N 0 0 446.507 3.987 50 30 IHEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccncc2)cc1F ZINC000102748829 557378813 /nfs/dbraw/zinc/37/88/13/557378813.db2.gz PVNNISWCEVUTRB-SELCWUDQSA-N 0 0 439.468 3.929 50 30 IHEARN CSc1ncc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1-c1ccc(F)cc1 ZINC000023908362 557384672 /nfs/dbraw/zinc/38/46/72/557384672.db2.gz INVCPPSSVMVHFQ-UHFFFAOYSA-N 0 0 435.528 3.563 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102875496 557396864 /nfs/dbraw/zinc/39/68/64/557396864.db2.gz MKAXZLCOWTZCBZ-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000103191944 557426807 /nfs/dbraw/zinc/42/68/07/557426807.db2.gz APYUSYANFFYBPD-GZTJUZNOSA-N 0 0 442.449 3.766 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1 ZINC000103931803 557442797 /nfs/dbraw/zinc/44/27/97/557442797.db2.gz YSRDWUMMSUQXBU-MOBKVPTQSA-N 0 0 430.460 3.726 50 30 IHEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1ccncc1 ZINC000045939539 557548397 /nfs/dbraw/zinc/54/83/97/557548397.db2.gz ABZBBRFBPMQNAM-UHFFFAOYSA-N 0 0 434.496 3.896 50 30 IHEARN CCOc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2ccncc2)cc1 ZINC000045939734 557548579 /nfs/dbraw/zinc/54/85/79/557548579.db2.gz YZMFBHXQXMIJEW-UHFFFAOYSA-N 0 0 431.496 3.837 50 30 IHEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)c(F)c2)cc(OC)c1 ZINC000045939837 557548614 /nfs/dbraw/zinc/54/86/14/557548614.db2.gz CBIYYLSNTBTRBL-UHFFFAOYSA-N 0 0 426.423 3.584 50 30 IHEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc2c(c1)OCO2 ZINC000045939631 557548673 /nfs/dbraw/zinc/54/86/73/557548673.db2.gz RLYSPZINIITNLI-UHFFFAOYSA-N 0 0 438.871 3.680 50 30 IHEARN Cc1ccccc1-n1c2ncn(Cc3ccc(C#N)cc3)c2c(=O)n(Cc2ccccc2)c1=O ZINC000034694659 557849025 /nfs/dbraw/zinc/84/90/25/557849025.db2.gz ZPKGPJSHSJGFOA-UHFFFAOYSA-N 0 0 447.498 3.626 50 30 IHEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1 ZINC000025044325 557849541 /nfs/dbraw/zinc/84/95/41/557849541.db2.gz NNKPECPKZBVOPU-UHFFFAOYSA-N 0 0 437.565 3.753 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O ZINC000000641590 562918840 /nfs/dbraw/zinc/91/88/40/562918840.db2.gz XXPIASHQTYAOBI-UHFFFAOYSA-N 0 0 425.579 3.938 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1 ZINC000002137148 562926015 /nfs/dbraw/zinc/92/60/15/562926015.db2.gz WTOUUQDQLGXNTF-XNTDXEJSSA-N 0 0 441.578 3.576 50 30 IHEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1 ZINC000008637026 562960144 /nfs/dbraw/zinc/96/01/44/562960144.db2.gz FBEOPAUZHSJHQX-UHFFFAOYSA-N 0 0 429.476 3.904 50 30 IHEARN CCCCCCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C ZINC000008680505 562961573 /nfs/dbraw/zinc/96/15/73/562961573.db2.gz SQPZRKHIHOSJAN-OAQYLSRUSA-N 0 0 439.622 3.815 50 30 IHEARN CC1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000008683467 562961990 /nfs/dbraw/zinc/96/19/90/562961990.db2.gz VXLPRLKJQBSSCF-UHFFFAOYSA-N 0 0 444.940 3.641 50 30 IHEARN COc1ccccc1C(=O)NC(=Nc1nc2ccccc2o1)NC(=O)c1ccccc1OC ZINC000009271815 562968648 /nfs/dbraw/zinc/96/86/48/562968648.db2.gz NVUSUAPXKVMTSH-UHFFFAOYSA-N 0 0 444.447 3.693 50 30 IHEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1[N+](=O)[O-] ZINC000009296475 562969092 /nfs/dbraw/zinc/96/90/92/562969092.db2.gz LHZYCIWASXAPRQ-HYARGMPZSA-N 0 0 434.460 3.578 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 ZINC000009556454 562973214 /nfs/dbraw/zinc/97/32/14/562973214.db2.gz CEQNTDUYECRXCN-NRFANRHFSA-N 0 0 428.448 3.693 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C ZINC000257356985 568731592 /nfs/dbraw/zinc/73/15/92/568731592.db2.gz LLGOOEUGJKRNNG-PZXNJPPZSA-N 0 0 428.525 3.873 50 30 IHEARN CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000001807175 568740882 /nfs/dbraw/zinc/74/08/82/568740882.db2.gz GYPQMSCAPNPFSW-CAPFRKAQSA-N 0 0 431.319 3.840 50 30 IHEARN C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158055 568750843 /nfs/dbraw/zinc/75/08/43/568750843.db2.gz LUFDBFJULSUKBP-GQGKGPLZSA-N 0 0 438.596 3.654 50 30 IHEARN C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000025747788 568779040 /nfs/dbraw/zinc/77/90/40/568779040.db2.gz PXFKDMHIPOPSCQ-GOSISDBHSA-N 0 0 446.580 3.913 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2Cl)c1 ZINC000046131973 568788679 /nfs/dbraw/zinc/78/86/79/568788679.db2.gz PJCNUUUBTBSSRW-GOSISDBHSA-N 0 0 428.920 3.984 50 30 IHEARN C#C[C@@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccc(OC)c(OC)c1)cc2C(F)(F)F ZINC000001421821 568793186 /nfs/dbraw/zinc/79/31/86/568793186.db2.gz FCGVDUNZDIMTRL-NRFANRHFSA-N 0 0 446.429 3.964 50 30 IHEARN N#Cc1cn(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(Br)cc2c1=O ZINC000084581921 568799052 /nfs/dbraw/zinc/79/90/52/568799052.db2.gz COQYYEAKXCFIDT-IBGZPJMESA-N 0 0 436.309 3.829 50 30 IHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1 ZINC000001120621 568836612 /nfs/dbraw/zinc/83/66/12/568836612.db2.gz JYEZCLMGLBLDGW-YOEHRIQHSA-N 0 0 432.270 3.799 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccccn1 ZINC000019638665 568854810 /nfs/dbraw/zinc/85/48/10/568854810.db2.gz GEJOZCUUHFDNSY-UHFFFAOYSA-N 0 0 443.554 3.667 50 30 IHEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 ZINC000024612202 568860645 /nfs/dbraw/zinc/86/06/45/568860645.db2.gz UDHNTZWSVUMHMX-UHFFFAOYSA-N 0 0 428.554 3.740 50 30 IHEARN C=CCn1c(SCc2coc(-c3ccc(C)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000025488087 568861948 /nfs/dbraw/zinc/86/19/48/568861948.db2.gz MJLOLZLPUYBDOP-INIZCTEOSA-N 0 0 430.555 3.622 50 30 IHEARN CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000016066717 568869574 /nfs/dbraw/zinc/86/95/74/568869574.db2.gz FYNOXGWINFRIIV-UHFFFAOYSA-N 0 0 447.560 3.771 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)CC ZINC000169681288 568883486 /nfs/dbraw/zinc/88/34/86/568883486.db2.gz YBRISFZQVQCDHA-AZUAARDMSA-N 0 0 444.597 3.520 50 30 IHEARN Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2)cc1C ZINC000013012624 568901263 /nfs/dbraw/zinc/90/12/63/568901263.db2.gz AWXPDVMMAPYHRU-RUZDIDTESA-N 0 0 447.560 3.701 50 30 IHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc(OC)cc2OC)CC1 ZINC000064473643 568930508 /nfs/dbraw/zinc/93/05/08/568930508.db2.gz VKGHAQPDCDHXQJ-UHFFFAOYSA-N 0 0 446.507 3.987 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)C[C@@H]12 ZINC000169677344 568989673 /nfs/dbraw/zinc/98/96/73/568989673.db2.gz DQGXLXNFTDRJSL-IRLDBZIGSA-N 0 0 445.485 3.884 50 30 IHEARN N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nc3c4ccccc4oc3c(=O)[nH]2)CC1 ZINC000036821980 569138271 /nfs/dbraw/zinc/13/82/71/569138271.db2.gz BDXDUSFYHZCLMV-UHFFFAOYSA-N 0 0 442.435 3.523 50 30 IHEARN CN(C(=O)CSc1nnc(Cc2cccc3ccccc32)n1N)C1(C#N)CCCCC1 ZINC000009883009 569149868 /nfs/dbraw/zinc/14/98/68/569149868.db2.gz VUNZAPSZLCMSMI-UHFFFAOYSA-N 0 0 434.569 3.513 50 30 IHEARN C=CCn1c(Sc2ccc3nnc(C(F)(F)F)n3n2)nnc1-c1ccccc1OC ZINC000014284157 569158543 /nfs/dbraw/zinc/15/85/43/569158543.db2.gz UURTZUGPXKVUPY-UHFFFAOYSA-N 0 0 433.419 3.747 50 30 IHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Oc2ccc(C=O)cc2OC)cc1OC ZINC000003372243 569177868 /nfs/dbraw/zinc/17/78/68/569177868.db2.gz ABUCAXUGVQQHLJ-UHFFFAOYSA-N 0 0 435.436 3.521 50 30 IHEARN Cn1c(CSC(=N)NN=Cc2ccccc2)c(Br)c(=O)n1-c1ccccc1 ZINC000002182265 569190447 /nfs/dbraw/zinc/19/04/47/569190447.db2.gz IKDQCSKJWXSHPJ-UHFFFAOYSA-N 0 0 444.358 3.730 50 30 IHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1 ZINC000252623195 569202188 /nfs/dbraw/zinc/20/21/88/569202188.db2.gz OMAAUTZVNRYPJR-MRXNPFEDSA-N 0 0 445.342 3.763 50 30 IHEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc1 ZINC000002263832 569216078 /nfs/dbraw/zinc/21/60/78/569216078.db2.gz VLVJMNSUTSDGRS-SFQUDFHCSA-N 0 0 440.322 3.693 50 30 IHEARN Cc1cc(C)nc(N=C(NC(=O)c2ccc(F)cc2)Nc2ccc(F)c([N+](=O)[O-])c2)n1 ZINC000002284654 569263712 /nfs/dbraw/zinc/26/37/12/569263712.db2.gz LKZHJCCLDCQRBG-UHFFFAOYSA-N 0 0 426.383 3.809 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000027533137 569266970 /nfs/dbraw/zinc/26/69/70/569266970.db2.gz KDBDZXQHCLKZHH-HRAATJIYSA-N 0 0 435.476 3.649 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000027533112 569266976 /nfs/dbraw/zinc/26/69/76/569266976.db2.gz OYAACVVPZOKXKF-KKSFZXQISA-N 0 0 449.503 3.952 50 30 IHEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002298070 569268409 /nfs/dbraw/zinc/26/84/09/569268409.db2.gz XVVMSUZGZVPJMW-HXUWFJFHSA-N 0 0 446.530 3.619 50 30 IHEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3cccs3)S2)cc1 ZINC000027569802 569273112 /nfs/dbraw/zinc/27/31/12/569273112.db2.gz PCVLTUGZATZTLU-SUVVMJBMSA-N 0 0 430.555 3.877 50 30 IHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000011869853 569303220 /nfs/dbraw/zinc/30/32/20/569303220.db2.gz SLZDZZBXKWFBGB-LPXFMOJISA-N 0 0 428.437 3.659 50 30 biogenic IHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000011869855 569303295 /nfs/dbraw/zinc/30/32/95/569303295.db2.gz SLZDZZBXKWFBGB-JFENUBAZSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3N)sc2C1 ZINC000013120806 569311115 /nfs/dbraw/zinc/31/11/15/569311115.db2.gz UIUJPQSCLJDSEQ-SNVBAGLBSA-N 0 0 430.584 3.509 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1nnnn1-c1cccc(F)c1)CCCCC2 ZINC000013150065 569312041 /nfs/dbraw/zinc/31/20/41/569312041.db2.gz OZOKGTAGDJVILZ-UHFFFAOYSA-N 0 0 428.518 3.734 50 30 IHEARN CC(=O)N1CCC(C(=O)OCc2c(C#N)c(C)nn2-c2ccccc2)(c2ccccc2)CC1 ZINC000019317165 569317585 /nfs/dbraw/zinc/31/75/85/569317585.db2.gz LUNWLXFWGHVTPA-UHFFFAOYSA-N 0 0 442.519 3.676 50 30 IHEARN CO/N=C\c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000020219039 569356833 /nfs/dbraw/zinc/35/68/33/569356833.db2.gz KKZTWKJXSYMYEG-VROXFSQNSA-N 0 0 443.813 3.969 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccc(F)c1 ZINC000020309345 569359614 /nfs/dbraw/zinc/35/96/14/569359614.db2.gz OECGIWLYYFGKPW-NRFANRHFSA-N 0 0 434.467 3.824 50 30 IHEARN Cn1c2nc(N=NCc3ccccc3Cl)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000254489362 569374990 /nfs/dbraw/zinc/37/49/90/569374990.db2.gz UHOSJKVVHBMFEV-UHFFFAOYSA-N 0 0 436.903 3.568 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F ZINC000002618952 569410616 /nfs/dbraw/zinc/41/06/16/569410616.db2.gz TYISPQCIVNMARB-JOCHJYFZSA-N 0 0 442.491 3.810 50 30 IHEARN CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(CCC#N)c1ccccc1)CCCC2 ZINC000002634893 569412773 /nfs/dbraw/zinc/41/27/73/569412773.db2.gz AYWPSNNLOURAOL-UHFFFAOYSA-N 0 0 425.510 3.689 50 30 IHEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC(C)=O ZINC000002772938 569420910 /nfs/dbraw/zinc/42/09/10/569420910.db2.gz OCDOTQGYKDZHEC-UHFFFAOYSA-N 0 0 448.212 3.688 50 30 IHEARN C[C@@H](NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1)c1ccc(OCc2cccnc2)cc1 ZINC000057964216 569443611 /nfs/dbraw/zinc/44/36/11/569443611.db2.gz DPGXRZLRFPGOTC-QGZVFWFLSA-N 0 0 438.491 3.791 50 30 IHEARN CN(CCOc1ccccc1F)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000030586770 569444265 /nfs/dbraw/zinc/44/42/65/569444265.db2.gz KKUHOXIFMCDTNW-UHFFFAOYSA-N 0 0 438.459 3.699 50 30 IHEARN COc1ccc(-n2c(SCC(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)cc1 ZINC000003295726 569444623 /nfs/dbraw/zinc/44/46/23/569444623.db2.gz LXSGPZQVZNZRLR-UHFFFAOYSA-N 0 0 442.500 3.997 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccccc1OC ZINC000003318004 569445818 /nfs/dbraw/zinc/44/58/18/569445818.db2.gz FLQBBCGJRRPVSU-UHFFFAOYSA-N 0 0 438.509 3.657 50 30 IHEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000003402769 569449815 /nfs/dbraw/zinc/44/98/15/569449815.db2.gz CNVQGYGAMZSUKJ-UHFFFAOYSA-N 0 0 438.509 3.811 50 30 IHEARN CCn1nc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c2ccccc2c1=O ZINC000003404619 569449877 /nfs/dbraw/zinc/44/98/77/569449877.db2.gz VELUNAZIUHTUOW-UHFFFAOYSA-N 0 0 448.533 3.684 50 30 IHEARN COc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000003408153 569449969 /nfs/dbraw/zinc/44/99/69/569449969.db2.gz DPKDOEDHEMJBHB-UHFFFAOYSA-N 0 0 425.539 3.819 50 30 IHEARN C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000003435239 569451014 /nfs/dbraw/zinc/45/10/14/569451014.db2.gz MPRKMTKZMXPDOE-HSZRJFAPSA-N 0 0 432.867 3.771 50 30 IHEARN Cc1ccc(Oc2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000031297334 569455647 /nfs/dbraw/zinc/45/56/47/569455647.db2.gz YTZJUAYWLPUBQA-UHFFFAOYSA-N 0 0 435.505 3.918 50 30 IHEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21 ZINC000032070742 569459201 /nfs/dbraw/zinc/45/92/01/569459201.db2.gz FJCGHNDTIBKCMB-DEOSSOPVSA-N 0 0 441.516 3.951 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccc(C)o2)cc1 ZINC000004312200 569461921 /nfs/dbraw/zinc/46/19/21/569461921.db2.gz ALIRXFGENJHZGR-MRJHHRETSA-N 0 0 426.513 3.750 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1O)sc1c2CCCC1 ZINC000008704578 569470266 /nfs/dbraw/zinc/47/02/66/569470266.db2.gz ALWWFSWBBJDIIX-UHFFFAOYSA-N 0 0 427.551 3.959 50 30 IHEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)N1CCCC1=O ZINC000008718521 569471294 /nfs/dbraw/zinc/47/12/94/569471294.db2.gz JAMWYYIBADZZLZ-UHFFFAOYSA-N 0 0 425.535 3.552 50 30 IHEARN C=CCNC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000008781812 569475717 /nfs/dbraw/zinc/47/57/17/569475717.db2.gz ZQUWMGLBLODDJD-MQSUGXTHSA-N 0 0 434.495 3.999 50 30 IHEARN COc1ccc(-c2nnc(S/C(=N/Nc3ccccc3[N+](=O)[O-])C(C)=O)n2C)cc1 ZINC000008836607 569478121 /nfs/dbraw/zinc/47/81/21/569478121.db2.gz RPIHBRDNDOTGRV-RELWKKBWSA-N 0 0 426.458 3.506 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cccnc1 ZINC000008856078 569479708 /nfs/dbraw/zinc/47/97/08/569479708.db2.gz BVNRDCAZXFUKFF-UHFFFAOYSA-N 0 0 435.538 3.775 50 30 IHEARN CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(=O)c1ccc(-n2cnnn2)cc1 ZINC000008867259 569480293 /nfs/dbraw/zinc/48/02/93/569480293.db2.gz YGJFDTLAKJDJNU-UHFFFAOYSA-N 0 0 449.511 3.613 50 30 IHEARN CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])ccc2Cl)nc(Nc2ccc(F)cc2)[nH]1 ZINC000008872936 569481018 /nfs/dbraw/zinc/48/10/18/569481018.db2.gz FDMZJZAVIYYQHI-UFFVCSGVSA-N 0 0 430.831 3.828 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000008902662 569484431 /nfs/dbraw/zinc/48/44/31/569484431.db2.gz LLJICWHSAPDJTE-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc(OC)c1OC ZINC000008917969 569486173 /nfs/dbraw/zinc/48/61/73/569486173.db2.gz UNDCCMRCTLKXLI-OCKHKDLRSA-N 0 0 433.416 3.943 50 30 biogenic IHEARN Cc1oc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040266865 569497251 /nfs/dbraw/zinc/49/72/51/569497251.db2.gz IZDVFALYONEMEB-UHFFFAOYSA-N 0 0 426.498 3.554 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040285955 569498052 /nfs/dbraw/zinc/49/80/52/569498052.db2.gz MEDSEJSRGUFIPC-UHFFFAOYSA-N 0 0 426.498 3.901 50 30 IHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ccccn4)CC3)c(C)c12 ZINC000009134132 569507034 /nfs/dbraw/zinc/50/70/34/569507034.db2.gz WAXMCVXXMKCKCQ-UHFFFAOYSA-N 0 0 447.535 3.651 50 30 IHEARN COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)ccc1OCC(=O)Nc1ccccc1C ZINC000009235315 569514062 /nfs/dbraw/zinc/51/40/62/569514062.db2.gz FPISTFVYUINRAF-DHRITJCHSA-N 0 0 430.464 3.941 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009243564 569514959 /nfs/dbraw/zinc/51/49/59/569514959.db2.gz DJZKXPWZFKUFPM-CMJOXMDJSA-N 0 0 442.471 3.889 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc2c(c1)OCO2 ZINC000009290060 569519695 /nfs/dbraw/zinc/51/96/95/569519695.db2.gz GPWKYTCHIQOPSO-UHFFFAOYSA-N 0 0 430.436 3.869 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000009358253 569525580 /nfs/dbraw/zinc/52/55/80/569525580.db2.gz YCTYJIHLQZCFOL-FQEVSTJZSA-N 0 0 443.883 3.726 50 30 IHEARN CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C#N)c1 ZINC000009376706 569527399 /nfs/dbraw/zinc/52/73/99/569527399.db2.gz HADDTTDZRQAAAW-KRWDZBQOSA-N 0 0 432.343 3.811 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009463029 569537394 /nfs/dbraw/zinc/53/73/94/569537394.db2.gz RGLNRRFMBTWJQN-NRFANRHFSA-N 0 0 435.407 3.968 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009487866 569539848 /nfs/dbraw/zinc/53/98/48/569539848.db2.gz LRVLCCZCUUZEFC-IOGQSSPCSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009487863 569539854 /nfs/dbraw/zinc/53/98/54/569539854.db2.gz LRVLCCZCUUZEFC-FWRKBDRZSA-N 0 0 434.970 3.574 50 30 IHEARN CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(=O)OCC)C2 ZINC000009639194 569555145 /nfs/dbraw/zinc/55/51/45/569555145.db2.gz ZATWXWYVUKYRIJ-UHFFFAOYSA-N 0 0 427.482 3.563 50 30 IHEARN C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)cc1 ZINC000009814459 569569151 /nfs/dbraw/zinc/56/91/51/569569151.db2.gz GGNSHVQQGBXPNT-HNNXBMFYSA-N 0 0 439.899 3.634 50 30 IHEARN C=CCNc1nc(C(=O)OCC(=O)Nc2sc(C)c(CC)c2C(=O)OCC)cs1 ZINC000009980984 569576504 /nfs/dbraw/zinc/57/65/04/569576504.db2.gz MOPPMPSEESKYNZ-UHFFFAOYSA-N 0 0 437.543 3.646 50 30 IHEARN C#CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC ZINC000036208306 518313636 /nfs/dbraw/zinc/31/36/36/518313636.db2.gz WKOYTEUUYXABAG-OAQYLSRUSA-N 0 0 437.540 3.794 50 30 IHEARN C#CCOc1ccc(CCNC(=O)c2cnn(-c3ccc(Br)cc3)c2C)cc1 ZINC000058016268 518324440 /nfs/dbraw/zinc/32/44/40/518324440.db2.gz XOIXEQWBLMQHRH-UHFFFAOYSA-N 0 0 438.325 3.928 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1 ZINC000046017075 518327327 /nfs/dbraw/zinc/32/73/27/518327327.db2.gz RALHMRCHRJEIBM-FQEVSTJZSA-N 0 0 445.544 3.867 50 30 IHEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 ZINC000055253836 518689631 /nfs/dbraw/zinc/68/96/31/518689631.db2.gz YAFGDKGQCUNMLH-FQEVSTJZSA-N 0 0 433.955 3.683 50 30 IHEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000055153344 518690947 /nfs/dbraw/zinc/69/09/47/518690947.db2.gz JXHSOLHQQTYSIJ-HXUWFJFHSA-N 0 0 449.517 3.909 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)COC ZINC000036119306 518752789 /nfs/dbraw/zinc/75/27/89/518752789.db2.gz JTBIXCXIBUTVSV-HXUWFJFHSA-N 0 0 442.581 3.531 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)C1CC1 ZINC000036121274 518754481 /nfs/dbraw/zinc/75/44/81/518754481.db2.gz CKBRCLIACCINMQ-HXUWFJFHSA-N 0 0 428.529 3.817 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)NC(C)C ZINC000036123462 518754494 /nfs/dbraw/zinc/75/44/94/518754494.db2.gz AQZGIQXQPLWQOB-HXUWFJFHSA-N 0 0 445.560 3.998 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)NCC ZINC000036124081 518755800 /nfs/dbraw/zinc/75/58/00/518755800.db2.gz VPZHULPZTJFMMS-LJQANCHMSA-N 0 0 427.570 3.779 50 30 IHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000009128811 518797197 /nfs/dbraw/zinc/79/71/97/518797197.db2.gz VTEOBPHVXJMQCT-UHFFFAOYSA-N 0 0 446.916 3.725 50 30 IHEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C)C2)c1 ZINC000022131300 518820454 /nfs/dbraw/zinc/82/04/54/518820454.db2.gz LDEMTMJHTTZQLA-MRXNPFEDSA-N 0 0 434.945 3.582 50 30 IHEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1cc(OC)cc(OC)c1 ZINC000021872157 518836862 /nfs/dbraw/zinc/83/68/62/518836862.db2.gz XKOXTBGCEUPIDR-LJQANCHMSA-N 0 0 443.887 3.709 50 30 IHEARN C=CCNC(=O)N1CCS[C@@]12c1cc(C)ccc1N(Cc1ccc(F)c(F)c1)C2=O ZINC000036163829 518904700 /nfs/dbraw/zinc/90/47/00/518904700.db2.gz MRYHMPOJADWKAK-JOCHJYFZSA-N 0 0 429.492 3.917 50 30 IHEARN C=CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCC)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928266 518930656 /nfs/dbraw/zinc/93/06/56/518930656.db2.gz GNOVHQVENQVMCA-VXKWHMMOSA-N 0 0 438.524 3.705 50 30 IHEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)CCCCC3)ccc1Cl ZINC000021138763 518954413 /nfs/dbraw/zinc/95/44/13/518954413.db2.gz COHXUNGZRIVECX-UHFFFAOYSA-N 0 0 425.963 3.782 50 30 IHEARN C=CCOc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)cc1 ZINC000012802864 519032692 /nfs/dbraw/zinc/03/26/92/519032692.db2.gz DXXNRJZCNZGVNK-HXUWFJFHSA-N 0 0 447.457 3.990 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2OC)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037558679 519157869 /nfs/dbraw/zinc/15/78/69/519157869.db2.gz HOZMBECMEOCNPB-UHFFFAOYSA-N 0 0 430.508 3.715 50 30 IHEARN C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1C1CCCCC1 ZINC000013057559 519207653 /nfs/dbraw/zinc/20/76/53/519207653.db2.gz ISSMHHXCDDUMKI-QGZVFWFLSA-N 0 0 428.558 3.560 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O ZINC000017231579 519253629 /nfs/dbraw/zinc/25/36/29/519253629.db2.gz JZOBWOQFFIRPJI-HNNXBMFYSA-N 0 0 433.533 3.855 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O ZINC000011270064 519256899 /nfs/dbraw/zinc/25/68/99/519256899.db2.gz GEVZTTIQNSKYDX-GFCCVEGCSA-N 0 0 428.539 3.722 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(OC)cc2)c1C ZINC000064813780 519268802 /nfs/dbraw/zinc/26/88/02/519268802.db2.gz LMNUKOYGEPSSEE-UHFFFAOYSA-N 0 0 443.507 3.551 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cccc(C)c2)c1C ZINC000064813764 519269231 /nfs/dbraw/zinc/26/92/31/519269231.db2.gz BWGCBSDHADJKFS-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(F)c2)c1C ZINC000021807285 519270375 /nfs/dbraw/zinc/27/03/75/519270375.db2.gz BSMNQXNLFSDOND-UHFFFAOYSA-N 0 0 431.471 3.763 50 30 IHEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 ZINC000008809406 519349286 /nfs/dbraw/zinc/34/92/86/519349286.db2.gz GUBNWRYESCRAOS-ZRBCWEAUSA-N 0 0 448.914 3.626 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(Cl)cc2C)NCc2cccnc2)cc1 ZINC000015828105 519676088 /nfs/dbraw/zinc/67/60/88/519676088.db2.gz JSQZZHGAGPQOPB-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN CC(=O)Nc1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1 ZINC000013574855 519721365 /nfs/dbraw/zinc/72/13/65/519721365.db2.gz MHDNIVWXCFJOMN-KRWDZBQOSA-N 0 0 441.900 3.613 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1cccs1 ZINC000008436997 520260965 /nfs/dbraw/zinc/26/09/65/520260965.db2.gz UIXCUEUYHBHJSK-IBGZPJMESA-N 0 0 433.533 3.847 50 30 IHEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1 ZINC000012418443 520316727 /nfs/dbraw/zinc/31/67/27/520316727.db2.gz WXSYQNDENHHKDT-UHFFFAOYSA-N 0 0 446.507 3.973 50 30 IHEARN CC1(C)CN([C@@H](Cc2ccccc2)C(=O)N/C=N/OCc2ccc(F)cc2Cl)C1=O ZINC000013397278 520492631 /nfs/dbraw/zinc/49/26/31/520492631.db2.gz MFIMRDYJABQNHY-IBGZPJMESA-N 0 0 431.895 3.535 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036258417 520539245 /nfs/dbraw/zinc/53/92/45/520539245.db2.gz BAOPUIZFEXKBPR-SFQUDFHCSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OCC)cc1 ZINC000012411780 521089671 /nfs/dbraw/zinc/08/96/71/521089671.db2.gz WXGQZUHJFQKJAR-ROKPMTFOSA-N 0 0 433.504 3.879 50 30 IHEARN CCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OC(F)F)cc1 ZINC000013145580 521354668 /nfs/dbraw/zinc/35/46/68/521354668.db2.gz ODOFIYSORJTUBL-INIZCTEOSA-N 0 0 431.439 3.503 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000013424116 521510187 /nfs/dbraw/zinc/51/01/87/521510187.db2.gz IVMXBQKNKVJUHD-UEAMBXKFSA-N 0 0 443.500 3.983 50 30 IHEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000021046300 521678038 /nfs/dbraw/zinc/67/80/38/521678038.db2.gz KTLQRWPKRHBLTD-UHFFFAOYSA-N 0 0 428.508 3.541 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1 ZINC000033936392 521710077 /nfs/dbraw/zinc/71/00/77/521710077.db2.gz WRYFIHYCEODQDR-DJKXOVBDSA-N 0 0 443.565 3.596 50 30 IHEARN COc1c2c(cc3c1[C@H](C/C(=N/[O-])c1ccc(Br)cc1)[N@H+](C)CC3)OCO2 ZINC000020612408 521888671 /nfs/dbraw/zinc/88/86/71/521888671.db2.gz YYOWXGPJVVRYIL-AABCQZNVSA-N 0 0 433.302 3.984 50 30 biogenic IHEARN COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001187621 522046478 /nfs/dbraw/zinc/04/64/78/522046478.db2.gz UGRIMCNUPOCOQM-BUVRLJJBSA-N 0 0 438.505 3.673 50 30 IHEARN COc1cc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(C)c2C)cc(OC)c1 ZINC000032972486 522629238 /nfs/dbraw/zinc/62/92/38/522629238.db2.gz PGMLGNMQJRQAQY-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036257210 522897125 /nfs/dbraw/zinc/89/71/25/522897125.db2.gz LWCZZPQIHFLAIT-WOJGMQOQSA-N 0 0 427.478 3.866 50 30 IHEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722529 522931903 /nfs/dbraw/zinc/93/19/03/522931903.db2.gz VTWLKJJPYVTBLU-WYRIXSBYSA-N 0 0 438.440 3.668 50 30 IHEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(O)c4)nn32)cc(OC)c1OC ZINC000009731735 522957130 /nfs/dbraw/zinc/95/71/30/522957130.db2.gz CDOXIKNPTUTKOK-NRFANRHFSA-N 0 0 448.479 3.699 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(N(C)C)cc4)CC3=O)n2)cc1OC ZINC000013692877 523162151 /nfs/dbraw/zinc/16/21/51/523162151.db2.gz QSOOJEAYHLLZOD-UHFFFAOYSA-N 0 0 436.537 3.610 50 30 IHEARN COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@@H]3CC[C@](C)(C2=O)C3(C)C)cc1 ZINC000008383346 523359909 /nfs/dbraw/zinc/35/99/09/523359909.db2.gz NRWGKQKXGQEXAQ-DIGHWXNLSA-N 0 0 433.599 3.796 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1 ZINC000102514407 523376830 /nfs/dbraw/zinc/37/68/30/523376830.db2.gz WVULRUXAQAQIBK-DRIIDJKOSA-N 0 0 427.884 3.949 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 ZINC000012418705 523404673 /nfs/dbraw/zinc/40/46/73/523404673.db2.gz OJXPEUYRFPQSPN-NYYWCZLTSA-N 0 0 432.455 3.827 50 30 IHEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1Cl ZINC000020767058 523463201 /nfs/dbraw/zinc/46/32/01/523463201.db2.gz FMFQLGWSPYIGDH-UHFFFAOYSA-N 0 0 434.899 3.982 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)c1C ZINC000032972178 523638629 /nfs/dbraw/zinc/63/86/29/523638629.db2.gz MTZJCUNJUGIRQM-UHFFFAOYSA-N 0 0 433.512 3.689 50 30 IHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C2(c3ccc(F)cc3)CCC2)cc1 ZINC000040134720 523785936 /nfs/dbraw/zinc/78/59/36/523785936.db2.gz KEVMYMWVHZWNMW-QQTULTPQSA-N 0 0 429.517 3.699 50 30 IHEARN Cc1cccc(/N=C2\NN=C(c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CS2)c1C ZINC000015404204 524155940 /nfs/dbraw/zinc/15/59/40/524155940.db2.gz SXQQEKNZWIBKFJ-CQSZACIVSA-N 0 0 428.583 3.742 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000001019938 524171092 /nfs/dbraw/zinc/17/10/92/524171092.db2.gz AFMUKYGHMBPTNZ-XLHILCRZSA-N 0 0 449.503 3.776 50 30 IHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013568693 524173296 /nfs/dbraw/zinc/17/32/96/524173296.db2.gz DFEBRJYOUANQOR-QAPCUYQASA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102863040 524909796 /nfs/dbraw/zinc/90/97/96/524909796.db2.gz SPCPWPDJRKLNJP-NHFXJNLRSA-N 0 0 436.489 3.782 50 30 IHEARN C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2ccccc2c1 ZINC000012923366 525071465 /nfs/dbraw/zinc/07/14/65/525071465.db2.gz DAVGCDBVYMPBGE-GOSISDBHSA-N 0 0 447.560 3.990 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C)cc3)C2)cc1OC ZINC000018198939 525233613 /nfs/dbraw/zinc/23/36/13/525233613.db2.gz BKJLHNRCFCPSJY-KSFYIVLOSA-N 0 0 431.496 3.602 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013691042 525392232 /nfs/dbraw/zinc/39/22/32/525392232.db2.gz FXUXAJIEDUQZJZ-IBGZPJMESA-N 0 0 435.505 3.942 50 30 IHEARN Cc1cc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(=O)NO)c2C)ccc1F ZINC000020665129 525393161 /nfs/dbraw/zinc/39/31/61/525393161.db2.gz XNJFHWOGORNWHC-UHFFFAOYSA-N 0 0 428.485 3.957 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1OC ZINC000018198036 525400080 /nfs/dbraw/zinc/40/00/80/525400080.db2.gz WAMKCEXKGDBMSK-QRQCRPRQSA-N 0 0 447.451 3.619 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)c1 ZINC000012418766 525762149 /nfs/dbraw/zinc/76/21/49/525762149.db2.gz AYSDVVJWEJVWQD-ZHACJKMWSA-N 0 0 444.491 3.696 50 30 IHEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCc4ccco4)ccc3C2=O)c1OC ZINC000263586364 525768556 /nfs/dbraw/zinc/76/85/56/525768556.db2.gz SYILLFCMNMTZCN-XKZIYDEJSA-N 0 0 449.459 3.651 50 30 biogenic IHEARN C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)Nc1cccc(C#N)c1 ZINC000021841644 525885575 /nfs/dbraw/zinc/88/55/75/525885575.db2.gz XJZQHNADICBJHY-CQSZACIVSA-N 0 0 446.429 3.759 50 30 IHEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4F)CC3)o2)cc1 ZINC000021799554 525957604 /nfs/dbraw/zinc/95/76/04/525957604.db2.gz GNTDWGUGLSYROV-ZHACJKMWSA-N 0 0 446.482 3.892 50 30 IHEARN Cc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)c(C)c1 ZINC000012596055 525970394 /nfs/dbraw/zinc/97/03/94/525970394.db2.gz HZABYRDKOAXXTP-HNNXBMFYSA-N 0 0 428.583 3.742 50 30 IHEARN Cc1ccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1 ZINC000021704496 526111023 /nfs/dbraw/zinc/11/10/23/526111023.db2.gz NJMFMAHBRRRHKW-UHFFFAOYSA-N 0 0 435.553 3.868 50 30 IHEARN Cc1cc(=O)c(C(=O)N(CC#N)Cc2ccccc2)nn1-c1cccc(C(F)(F)F)c1 ZINC000059422350 526126690 /nfs/dbraw/zinc/12/66/90/526126690.db2.gz SJIZJAJAFBZWOO-UHFFFAOYSA-N 0 0 426.398 3.726 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000006456814 526269218 /nfs/dbraw/zinc/26/92/18/526269218.db2.gz OIGHNPWKTBTVSG-HXUWFJFHSA-N 0 0 434.473 3.693 50 30 IHEARN N#CC1(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)CCCCC1 ZINC000009245404 526437445 /nfs/dbraw/zinc/43/74/45/526437445.db2.gz UCUKYQUFYPSGEE-UHFFFAOYSA-N 0 0 432.553 3.823 50 30 IHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O)N1CCOCC1 ZINC000002441474 526442876 /nfs/dbraw/zinc/44/28/76/526442876.db2.gz BSCRJDPLUWTYKV-WQRHYEAKSA-N 0 0 430.254 3.896 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009187203 526457452 /nfs/dbraw/zinc/45/74/52/526457452.db2.gz ZXZCBGJITKWECU-MMCXBBQTSA-N 0 0 448.997 3.964 50 30 IHEARN N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 ZINC000019860851 526484661 /nfs/dbraw/zinc/48/46/61/526484661.db2.gz OGAZJLACQOHDDA-SFHVURJKSA-N 0 0 431.945 3.587 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CCSc1nnnn1-c1ccc(O)cc1)CCCCC2 ZINC000012811454 526532932 /nfs/dbraw/zinc/53/29/32/526532932.db2.gz BYWSUYWVZHUHGJ-UHFFFAOYSA-N 0 0 440.554 3.691 50 30 IHEARN N#Cc1ccccc1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000012639491 526737096 /nfs/dbraw/zinc/73/70/96/526737096.db2.gz NXRPLZJYSAMKRQ-UHFFFAOYSA-N 0 0 447.472 3.770 50 30 IHEARN Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3F)[nH]c(=O)c2c1C ZINC000022210033 526893633 /nfs/dbraw/zinc/89/36/33/526893633.db2.gz YSNBXAFJTYTAQW-UHFFFAOYSA-N 0 0 430.530 3.921 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102856446 526954213 /nfs/dbraw/zinc/95/42/13/526954213.db2.gz MFZSXZMDUVZJET-VCJOYTQFSA-N 0 0 442.855 3.849 50 30 IHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000018198869 526968531 /nfs/dbraw/zinc/96/85/31/526968531.db2.gz ZUCGUXNYTAMFOV-LJQANCHMSA-N 0 0 434.481 3.896 50 30 IHEARN O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 ZINC000012195172 527103754 /nfs/dbraw/zinc/10/37/54/527103754.db2.gz VUOJDCNYMSEPHU-LXYRJJAWSA-N 0 0 435.465 3.660 50 30 IHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000020575650 527138857 /nfs/dbraw/zinc/13/88/57/527138857.db2.gz PEQRCLDUWHDDPS-ODLFYWEKSA-N 0 0 440.502 3.963 50 30 IHEARN Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002253799 527425898 /nfs/dbraw/zinc/42/58/98/527425898.db2.gz CZGFYCZMDNSOLG-QNWFPCQTSA-N 0 0 448.914 3.611 50 30 IHEARN O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012749014 527605754 /nfs/dbraw/zinc/60/57/54/527605754.db2.gz MMUUZDREYQCSCR-XCVCLJGOSA-N 0 0 425.428 3.622 50 30 IHEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000009535477 527621369 /nfs/dbraw/zinc/62/13/69/527621369.db2.gz OIIMLMNBVXEGLU-VZUCSPMQSA-N 0 0 427.522 3.919 50 30 IHEARN O=C(/C=C\c1cc2ccccc2nc1N1CCOCC1)c1ccc(N2CCOCC2)c(F)c1 ZINC000096765580 527654263 /nfs/dbraw/zinc/65/42/63/527654263.db2.gz RGJOUIRZNUKAFF-VURMDHGXSA-N 0 0 447.510 3.943 50 30 IHEARN CC/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC ZINC000000977363 555592671 /nfs/dbraw/zinc/59/26/71/555592671.db2.gz FVUIMGZNMJZUEN-IRPUWQMBSA-N 0 0 441.347 3.703 50 30 IHEARN Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1 ZINC000001500641 555702229 /nfs/dbraw/zinc/70/22/29/555702229.db2.gz VVOCWQLXLQXNGV-BYQOOLQGSA-N 0 0 441.447 3.712 50 30 IHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 ZINC000002055406 555730555 /nfs/dbraw/zinc/73/05/55/555730555.db2.gz PHAPMITZBRDYEX-SFHVURJKSA-N 0 0 449.288 3.988 50 30 IHEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002256457 555762771 /nfs/dbraw/zinc/76/27/71/555762771.db2.gz QWYLMBNMLXVIGL-IPPBACCNSA-N 0 0 439.454 3.513 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2Cl)c1=O ZINC000034694125 555809151 /nfs/dbraw/zinc/80/91/51/555809151.db2.gz AQALFYLYDRSXLM-UHFFFAOYSA-N 0 0 427.291 3.890 50 30 IHEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000002758211 555811866 /nfs/dbraw/zinc/81/18/66/555811866.db2.gz RXZYSMCJWAVVCO-QFIPXVFZSA-N 0 0 437.492 3.729 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1 ZINC000003356863 555926486 /nfs/dbraw/zinc/92/64/86/555926486.db2.gz HEBZVZXPIBDCKH-UHFFFAOYSA-N 0 0 446.463 3.664 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006156977 556078524 /nfs/dbraw/zinc/07/85/24/556078524.db2.gz ALDSUHAOECLWOF-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccc(/C(C)=N/NC(=S)SCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 ZINC000008383342 556158925 /nfs/dbraw/zinc/15/89/25/556158925.db2.gz NRWGKQKXGQEXAQ-YSCBDHTHSA-N 0 0 433.599 3.796 50 30 IHEARN CCCCCCCCCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425703 556168547 /nfs/dbraw/zinc/16/85/47/556168547.db2.gz SCPUBBJZYZVCEY-UHFFFAOYSA-N 0 0 438.594 3.609 50 30 IHEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCOC ZINC000008740757 556206226 /nfs/dbraw/zinc/20/62/26/556206226.db2.gz UHBWEDUZRIWZKL-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008743838 556208155 /nfs/dbraw/zinc/20/81/55/556208155.db2.gz CNQZLKFXYZUREI-HXUWFJFHSA-N 0 0 431.404 3.781 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009086232 556245528 /nfs/dbraw/zinc/24/55/28/556245528.db2.gz UUQQXOULYCUEKF-HXUWFJFHSA-N 0 0 440.452 3.527 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000009242603 556266653 /nfs/dbraw/zinc/26/66/53/556266653.db2.gz IRTBLHTVGGQLHN-QHCPKHFHSA-N 0 0 444.487 3.885 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000009559902 556298570 /nfs/dbraw/zinc/29/85/70/556298570.db2.gz MRNHLPXPLCZRBO-IRXDYDNUSA-N 0 0 437.492 3.725 50 30 IHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)ccc1O ZINC000009560003 556299199 /nfs/dbraw/zinc/29/91/99/556299199.db2.gz GDCUNHHAPUCVHZ-YJBOKZPZSA-N 0 0 437.492 3.812 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000009635952 556304194 /nfs/dbraw/zinc/30/41/94/556304194.db2.gz DMLWSTWMFPVYSI-ATVHPVEESA-N 0 0 427.478 3.953 50 30 IHEARN CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C ZINC000032563070 556338323 /nfs/dbraw/zinc/33/83/23/556338323.db2.gz LNKVVRRTPUKCNG-NSDYXAQKSA-N 0 0 440.569 3.740 50 30 IHEARN C=CCN1C(=O)[C@H](Cc2ccc(F)cc2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 ZINC000011565528 556341953 /nfs/dbraw/zinc/34/19/53/556341953.db2.gz PFRNAUQNEDRVEI-HHKSSKBBSA-N 0 0 427.501 3.906 50 30 IHEARN N#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 ZINC000014228276 556395805 /nfs/dbraw/zinc/39/58/05/556395805.db2.gz NOAQYLFERKUBAM-OAQYLSRUSA-N 0 0 435.480 3.572 50 30 IHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000229941866 556411729 /nfs/dbraw/zinc/41/17/29/556411729.db2.gz GMUJGWHJIQSGGT-BHDDXSALSA-N 0 0 440.415 3.518 50 30 IHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCC4(CC3)OCCO4)C2=O)cc1Cl ZINC000014944471 556459523 /nfs/dbraw/zinc/45/95/23/556459523.db2.gz SMMPFPCQIAFIOG-DAFNUICNSA-N 0 0 425.916 3.912 50 30 IHEARN C=CCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ncccc2c1=O ZINC000032885499 556509742 /nfs/dbraw/zinc/50/97/42/556509742.db2.gz JUTMGAJLVMXIOC-UHFFFAOYSA-N 0 0 442.544 3.975 50 30 IHEARN COP(=O)(OC)[C@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 ZINC000003095794 556519614 /nfs/dbraw/zinc/51/96/14/556519614.db2.gz JZKXEBRUUSJKMP-GOSISDBHSA-N 0 0 441.829 3.623 50 30 IHEARN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1Cl ZINC000033713675 556567014 /nfs/dbraw/zinc/56/70/14/556567014.db2.gz SYVWUJOUGAJLFI-HMAPJEAMSA-N 0 0 444.927 3.860 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@H]2[C@@H](C(F)(F)F)[C@H]21 ZINC000072311701 556588239 /nfs/dbraw/zinc/58/82/39/556588239.db2.gz RKMMQAABWDTORM-VQISRLSMSA-N 0 0 433.224 3.507 50 30 IHEARN COc1cc(/C=N/O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000016195577 556590127 /nfs/dbraw/zinc/59/01/27/556590127.db2.gz JPXWXDKHQGVTLP-CAOOACKPSA-N 0 0 428.182 3.595 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C)cc1C ZINC000032972438 556590673 /nfs/dbraw/zinc/59/06/73/556590673.db2.gz QEGSQANMNFVPSR-UHFFFAOYSA-N 0 0 433.512 3.781 50 30 IHEARN CCc1cccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2c(C)nn(C)c2C)c1 ZINC000032972503 556590997 /nfs/dbraw/zinc/59/09/97/556590997.db2.gz RKVYYSZPEKTINA-UHFFFAOYSA-N 0 0 446.555 3.956 50 30 IHEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1-n1cc(Br)cn1 ZINC000032925974 556655170 /nfs/dbraw/zinc/65/51/70/556655170.db2.gz JXIMYWWCFINKSJ-UHFFFAOYSA-N 0 0 441.285 3.923 50 30 IHEARN COC(CN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1)OC ZINC000017242648 556674250 /nfs/dbraw/zinc/67/42/50/556674250.db2.gz SNGDPVPSJZXDKU-LWVPEANGSA-N 0 0 427.526 3.574 50 30 IHEARN C=CCc1ccc(OCC(=O)N2CC[C@H]3[C@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000241316677 556682394 /nfs/dbraw/zinc/68/23/94/556682394.db2.gz LTZJIRNGIBQJIY-MOPGFXCFSA-N 0 0 430.545 3.660 50 30 IHEARN C=CCc1ccc(OCC(=O)N2CC[C@H]3[C@@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000241316678 556682480 /nfs/dbraw/zinc/68/24/80/556682480.db2.gz LTZJIRNGIBQJIY-OALUTQOASA-N 0 0 430.545 3.660 50 30 IHEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000019227895 556717337 /nfs/dbraw/zinc/71/73/37/556717337.db2.gz HENVBAUQOMXNRX-HXUWFJFHSA-N 0 0 442.468 3.879 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000013736396 556722779 /nfs/dbraw/zinc/72/27/79/556722779.db2.gz COOJQRLPBYEGNV-LJQANCHMSA-N 0 0 441.871 3.807 50 30 IHEARN CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)cc1 ZINC000019818474 556921263 /nfs/dbraw/zinc/92/12/63/556921263.db2.gz BTCGEKXOGURKIO-UHFFFAOYSA-N 0 0 433.559 3.545 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1 ZINC000019857938 556931708 /nfs/dbraw/zinc/93/17/08/556931708.db2.gz PHJIJJYJMRWNHP-UIAACRFSSA-N 0 0 437.517 3.682 50 30 IHEARN CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)N[C@H](CC)C(=O)OCC)cc1 ZINC000019892537 556939760 /nfs/dbraw/zinc/93/97/60/556939760.db2.gz KTOVFIDNFHGQCW-VZVUQDNOSA-N 0 0 440.334 3.785 50 30 IHEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000097969685 556989252 /nfs/dbraw/zinc/98/92/52/556989252.db2.gz HCIZYSPOFJUKLY-OAQYLSRUSA-N 0 0 435.480 3.934 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309220 557007072 /nfs/dbraw/zinc/00/70/72/557007072.db2.gz GVLRBZOIRRUWAL-HXUWFJFHSA-N 0 0 444.915 3.584 50 30 IHEARN CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)CC1 ZINC000020414418 557014352 /nfs/dbraw/zinc/01/43/52/557014352.db2.gz FTMDCYUUECWNPV-VWLOTQADSA-N 0 0 448.567 3.670 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2C)cc(OC)c1OC ZINC000046130100 557039606 /nfs/dbraw/zinc/03/96/06/557039606.db2.gz WRYBQGJMRWGGFE-SFHVURJKSA-N 0 0 441.528 3.706 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2C)cc(OC)c1OC ZINC000046130203 557039685 /nfs/dbraw/zinc/03/96/85/557039685.db2.gz GVWLGWWPHGVEFR-SFHVURJKSA-N 0 0 441.528 3.706 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130235 557039767 /nfs/dbraw/zinc/03/97/67/557039767.db2.gz UVQSVGFWWJDOSU-KRWDZBQOSA-N 0 0 431.439 3.518 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2C)cc(OC)c1OC ZINC000046131690 557040150 /nfs/dbraw/zinc/04/01/50/557040150.db2.gz PDTDSYMEFGCZPA-GOSISDBHSA-N 0 0 441.528 3.706 50 30 IHEARN Cc1ccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)c(C)c1 ZINC000046133967 557041021 /nfs/dbraw/zinc/04/10/21/557041021.db2.gz WOGYUALEHUHMLC-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2Cl)cc1 ZINC000046134812 557041592 /nfs/dbraw/zinc/04/15/92/557041592.db2.gz NGTWHXXSIFFEFO-UHFFFAOYSA-N 0 0 428.964 3.741 50 30 IHEARN CC(C)(C)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)cc1 ZINC000046134799 557041635 /nfs/dbraw/zinc/04/16/35/557041635.db2.gz ILMSQHFQGVPJNG-UHFFFAOYSA-N 0 0 426.536 3.653 50 30 IHEARN CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000033272255 557051208 /nfs/dbraw/zinc/05/12/08/557051208.db2.gz UGTLCMAZJDEVHZ-QFIPXVFZSA-N 0 0 432.524 3.577 50 30 IHEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccccc3C)cc2)c(=O)c1=O ZINC000033272788 557052844 /nfs/dbraw/zinc/05/28/44/557052844.db2.gz QIRYUNBPEMHKMD-UHFFFAOYSA-N 0 0 439.515 3.636 50 30 IHEARN CCC(=O)Nc1cccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)c1 ZINC000033289807 557071275 /nfs/dbraw/zinc/07/12/75/557071275.db2.gz YRRZMLCFFHHHHT-LJQANCHMSA-N 0 0 429.480 3.977 50 30 IHEARN CCCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C ZINC000017577699 557098503 /nfs/dbraw/zinc/09/85/03/557098503.db2.gz SQPZRKHIHOSJAN-NRFANRHFSA-N 0 0 439.622 3.815 50 30 IHEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1OC ZINC000016212887 557147734 /nfs/dbraw/zinc/14/77/34/557147734.db2.gz IQXVOBQHOXYJAH-HXUWFJFHSA-N 0 0 429.469 3.692 50 30 IHEARN N#Cc1ccc(NC(=O)CCSc2nnc(N3CCCCC3)n2Cc2ccco2)cc1 ZINC000024865395 557171758 /nfs/dbraw/zinc/17/17/58/557171758.db2.gz JKEDWTPHKBAHGE-UHFFFAOYSA-N 0 0 436.541 3.902 50 30 IHEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100893872 557199012 /nfs/dbraw/zinc/19/90/12/557199012.db2.gz GGUBRTZSLOYFAH-QPLCGJKRSA-N 0 0 439.496 3.884 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100913620 557200830 /nfs/dbraw/zinc/20/08/30/557200830.db2.gz QYYFJCSVYHKMBF-FCEUIQTBSA-N 0 0 444.487 3.992 50 30 IHEARN Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@H](CC3=CC[C@H]4C[C@@H]3C4(C)C)C2=O)c(C)c1 ZINC000097323830 557215917 /nfs/dbraw/zinc/21/59/17/557215917.db2.gz WBDPFNXAPOIIAG-FHWLQOOXSA-N 0 0 431.554 3.990 50 30 IHEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000011650739 557231283 /nfs/dbraw/zinc/23/12/83/557231283.db2.gz DDTZPENNZCVDKY-UHFFFAOYSA-N 0 0 426.567 3.992 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000018059251 557233992 /nfs/dbraw/zinc/23/39/92/557233992.db2.gz YSRVQPIYDLKJHU-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc(OC)c1OC ZINC000018190783 557246265 /nfs/dbraw/zinc/24/62/65/557246265.db2.gz IUBOYJSCBYLWRE-YUNKPMOVSA-N 0 0 438.509 3.781 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc(O)c2)cc1OC ZINC000018197113 557248655 /nfs/dbraw/zinc/24/86/55/557248655.db2.gz SJKYZCHAUVVFIT-XOBRGWDASA-N 0 0 433.464 3.796 50 30 IHEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc31)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200547 557248999 /nfs/dbraw/zinc/24/89/99/557248999.db2.gz BXXGXMAIOMLODU-BUXKBTBVSA-N 0 0 442.500 3.631 50 30 IHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000018198648 557250291 /nfs/dbraw/zinc/25/02/91/557250291.db2.gz LESYTZNSENUUTC-LJQANCHMSA-N 0 0 434.481 3.896 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198955 557250742 /nfs/dbraw/zinc/25/07/42/557250742.db2.gz SCMSUHXYTJEOIW-UZUQRXQVSA-N 0 0 445.523 3.910 50 30 IHEARN CCOc1cc(C=C2SC(Nc3ccc([N+](=O)[O-])cc3)=C(C(=O)OC)C2=O)ccc1O ZINC000101178004 557262702 /nfs/dbraw/zinc/26/27/02/557262702.db2.gz BIPSWQCHLGURDT-GZTJUZNOSA-N 0 0 442.449 3.853 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303107 557271167 /nfs/dbraw/zinc/27/11/67/557271167.db2.gz DBLBXGQHUZWWIB-RRQHQGNBSA-N 0 0 448.997 3.570 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100914874 557278420 /nfs/dbraw/zinc/27/84/20/557278420.db2.gz YHNAOFDLFSVMGF-JBACZVJFSA-N 0 0 430.460 3.684 50 30 IHEARN CCOCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccccc1 ZINC000101695096 557294028 /nfs/dbraw/zinc/29/40/28/557294028.db2.gz DCWIUUIWHBBNHP-BRNMAAFJSA-N 0 0 440.521 3.879 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O ZINC000102955601 557310726 /nfs/dbraw/zinc/31/07/26/557310726.db2.gz WOGMHWBGCKUFJE-BKVHRCCISA-N 0 0 435.549 3.712 50 30 IHEARN Cc1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000023200114 557313037 /nfs/dbraw/zinc/31/30/37/557313037.db2.gz YCWWUOJOJKTQND-UHFFFAOYSA-N 0 0 429.542 3.653 50 30 IHEARN C=CCN(c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1)S(C)(=O)=O ZINC000002876541 557316855 /nfs/dbraw/zinc/31/68/55/557316855.db2.gz KITXKMZSKPPXSD-UHFFFAOYSA-N 0 0 448.566 3.618 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 ZINC000033168326 557326331 /nfs/dbraw/zinc/32/63/31/557326331.db2.gz CHQJYCRMHHHJHC-RCCKNPSSSA-N 0 0 449.532 3.728 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102487506 557331467 /nfs/dbraw/zinc/33/14/67/557331467.db2.gz XXZLBFOEAZYFRH-CBLITQMPSA-N 0 0 430.460 3.928 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102521387 557352624 /nfs/dbraw/zinc/35/26/24/557352624.db2.gz LKOOBPHZPHRNII-NHFXJNLRSA-N 0 0 440.452 3.834 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102526675 557353699 /nfs/dbraw/zinc/35/36/99/557353699.db2.gz XABSQUYFWSYMDB-LFVOPCPISA-N 0 0 431.872 3.512 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102618930 557359625 /nfs/dbraw/zinc/35/96/25/557359625.db2.gz NIOJASFNNPBCKZ-JEFHYQBXSA-N 0 0 442.471 3.733 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000102664424 557362248 /nfs/dbraw/zinc/36/22/48/557362248.db2.gz HIMZMMQCWTUDBM-JUQVVLDHSA-N 0 0 442.990 3.530 50 30 IHEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)c2cc1OC ZINC000044168035 557365250 /nfs/dbraw/zinc/36/52/50/557365250.db2.gz NLFQWWLWIDMUFY-UHFFFAOYSA-N 0 0 441.491 3.850 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102804347 557386356 /nfs/dbraw/zinc/38/63/56/557386356.db2.gz CCAAXQHUFXNFRH-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1F ZINC000013731583 557388130 /nfs/dbraw/zinc/38/81/30/557388130.db2.gz FCZOISWEOSJNQS-LJQANCHMSA-N 0 0 441.484 3.761 50 30 IHEARN CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000013956007 557397944 /nfs/dbraw/zinc/39/79/44/557397944.db2.gz YBIKUXGGSADHCW-FQEVSTJZSA-N 0 0 433.537 3.789 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000102928186 557410339 /nfs/dbraw/zinc/41/03/39/557410339.db2.gz XPWJBPWZXDYEJM-JBCNATCCSA-N 0 0 428.448 3.536 50 30 IHEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000103165046 557425018 /nfs/dbraw/zinc/42/50/18/557425018.db2.gz RTTPAEWEHJXWMW-RQZCQDPDSA-N 0 0 442.449 3.766 50 30 IHEARN N#Cc1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cn2ccccc12 ZINC000024528348 557439503 /nfs/dbraw/zinc/43/95/03/557439503.db2.gz YWRQJTBWNWHQKJ-UHFFFAOYSA-N 0 0 449.363 3.624 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000104177761 557452457 /nfs/dbraw/zinc/45/24/57/557452457.db2.gz JHMNDMKNRDSPNX-LFVOPCPISA-N 0 0 446.956 3.546 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)C[C@H]12 ZINC000104916933 557465227 /nfs/dbraw/zinc/46/52/27/557465227.db2.gz DQGXLXNFTDRJSL-RBBKRZOGSA-N 0 0 445.485 3.884 50 30 IHEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1 ZINC000108498219 557543096 /nfs/dbraw/zinc/54/30/96/557543096.db2.gz KNFCDTPRASSALT-HOJAQTOUSA-N 0 0 428.458 3.801 50 30 IHEARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000000849882 557829575 /nfs/dbraw/zinc/82/95/75/557829575.db2.gz LUPOOKUWAUCKSU-FGEXJBCWSA-N 0 0 438.439 3.653 50 30 IHEARN COc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000000856103 557830193 /nfs/dbraw/zinc/83/01/93/557830193.db2.gz ZBFHDLPLOGWCHL-UHFFFAOYSA-N 0 0 432.505 3.767 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 ZINC000239165322 557843007 /nfs/dbraw/zinc/84/30/07/557843007.db2.gz NYELOHXUYPMYHA-CYFODOTGSA-N 0 0 429.538 3.847 50 30 IHEARN N#Cc1ccccc1Cn1cnc2c1c(=O)n(C1CCCC1)c(=O)n2-c1cccc(F)c1 ZINC000034694404 557848826 /nfs/dbraw/zinc/84/88/26/557848826.db2.gz VYYHDBGWYUCHES-UHFFFAOYSA-N 0 0 429.455 3.523 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c1 ZINC000025055603 557858926 /nfs/dbraw/zinc/85/89/26/557858926.db2.gz FHONRJLKXQJYRW-UHFFFAOYSA-N 0 0 433.485 3.529 50 30 IHEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccncc2)c1 ZINC000001000040 562919978 /nfs/dbraw/zinc/91/99/78/562919978.db2.gz SZRQZWRMRGSEBG-OYKKKHCWSA-N 0 0 428.901 3.690 50 30 IHEARN C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1 ZINC000002639339 562928965 /nfs/dbraw/zinc/92/89/65/562928965.db2.gz CTDRRYIPQMAFJO-UHFFFAOYSA-N 0 0 446.579 3.894 50 30 aggregator IHEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)cc3)[C@@H]2c2ccco2)nc1C ZINC000009274348 562968766 /nfs/dbraw/zinc/96/87/66/562968766.db2.gz VNNRHPIKLZWVGW-INIZCTEOSA-N 0 0 438.461 3.922 50 30 IHEARN CCCNC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000019708434 563022798 /nfs/dbraw/zinc/02/27/98/563022798.db2.gz PSLLOACYOKFJMA-UHFFFAOYSA-N 0 0 447.583 3.637 50 30 IHEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)n2)c1 ZINC000000968853 568647354 /nfs/dbraw/zinc/64/73/54/568647354.db2.gz CUVDBFXBGXMGGG-UHFFFAOYSA-N 0 0 433.489 3.766 50 30 IHEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000000998406 568649628 /nfs/dbraw/zinc/64/96/28/568649628.db2.gz HHSDAXWGXAFGHH-UHFFFAOYSA-N 0 0 439.932 3.641 50 30 IHEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000257350422 568731311 /nfs/dbraw/zinc/73/13/11/568731311.db2.gz XIFOPRUQTNRWFJ-YZVWJKLESA-N 0 0 430.541 3.808 50 30 IHEARN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C ZINC000257358151 568731606 /nfs/dbraw/zinc/73/16/06/568731606.db2.gz RXVCRWOAAHYCJZ-CFQDIUKFSA-N 0 0 440.536 3.847 50 30 IHEARN COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1 ZINC000015225121 568733467 /nfs/dbraw/zinc/73/34/67/568733467.db2.gz CDVYFFWLGKRFIM-OBGWFSINSA-N 0 0 441.487 3.917 50 30 IHEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000034808088 568738112 /nfs/dbraw/zinc/73/81/12/568738112.db2.gz HWEIJTONBOOPPV-BGARDKSCSA-N 0 0 444.626 3.801 50 30 IHEARN CC[C@H](C)c1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000031584321 568740681 /nfs/dbraw/zinc/74/06/81/568740681.db2.gz SQZDSOOTUTXNEM-KRWDZBQOSA-N 0 0 437.569 3.751 50 30 IHEARN N#CCCN(C(=O)COC(=O)Cn1c2ccccc2nc1C(F)(F)F)c1ccccc1 ZINC000015279551 568754847 /nfs/dbraw/zinc/75/48/47/568754847.db2.gz RXIIHDJCXABJMQ-UHFFFAOYSA-N 0 0 430.386 3.545 50 30 IHEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@H]1COc2ccccc2O1 ZINC000218537164 568759874 /nfs/dbraw/zinc/75/98/74/568759874.db2.gz WGHUNFSFQDNTNB-HNNXBMFYSA-N 0 0 439.924 3.816 50 30 IHEARN COc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@H]2CCCO2)cc1Cl ZINC000046131425 568788743 /nfs/dbraw/zinc/78/87/43/568788743.db2.gz FGBLMPKIWNOGFR-GOSISDBHSA-N 0 0 444.919 3.684 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1 ZINC000015670323 568802337 /nfs/dbraw/zinc/80/23/37/568802337.db2.gz KNBGSLJIAOBIOS-HXUWFJFHSA-N 0 0 436.475 3.519 50 30 IHEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(OCC)cc2)C1=O ZINC000009594435 568819175 /nfs/dbraw/zinc/81/91/75/568819175.db2.gz PXYUSGVDHQUAQM-OAQYLSRUSA-N 0 0 430.298 3.841 50 30 IHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000006073565 568821068 /nfs/dbraw/zinc/82/10/68/568821068.db2.gz SAAACIBMNISGNO-UHFFFAOYSA-N 0 0 449.580 3.622 50 30 IHEARN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O ZINC000012054036 568821219 /nfs/dbraw/zinc/82/12/19/568821219.db2.gz IMIHMQZIYFIABG-HHHXNRCGSA-N 0 0 449.595 3.752 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1 ZINC000012048988 568821457 /nfs/dbraw/zinc/82/14/57/568821457.db2.gz HDJPEVBVIPLMDW-LJQANCHMSA-N 0 0 425.435 3.673 50 30 IHEARN C=CCn1c(SC[C@@H](O)COc2cccc(Br)c2)nnc1-c1ccncc1 ZINC000014200895 568824885 /nfs/dbraw/zinc/82/48/85/568824885.db2.gz QCECTRCKEYDBFD-INIZCTEOSA-N 0 0 447.358 3.821 50 30 IHEARN C=C(Cl)CSc1nnc(CCNC(=O)CCn2ccc(C)n2)n1-c1ccc(F)cc1 ZINC000014976555 568827633 /nfs/dbraw/zinc/82/76/33/568827633.db2.gz SBLSCVQRBOFLHG-UHFFFAOYSA-N 0 0 448.955 3.505 50 30 IHEARN C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 ZINC000001067967 568832724 /nfs/dbraw/zinc/83/27/24/568832724.db2.gz ZLDDGTWVQIJAPI-HXUWFJFHSA-N 0 0 430.386 3.676 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000001166560 568833075 /nfs/dbraw/zinc/83/30/75/568833075.db2.gz HQRZSGZURSESDK-ATVHPVEESA-N 0 0 440.594 3.626 50 30 IHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(OC)c(OC)c3)N2C1=S ZINC000002090667 568834556 /nfs/dbraw/zinc/83/45/56/568834556.db2.gz VYWBJMZESRVWOD-AVRDEDQJSA-N 0 0 433.533 3.814 50 30 biogenic IHEARN CC(=O)NCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2Cl)cc1 ZINC000015828164 568841206 /nfs/dbraw/zinc/84/12/06/568841206.db2.gz XHFDYIVSJXKWGU-IBGZPJMESA-N 0 0 442.947 3.661 50 30 IHEARN C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3 ZINC000015849530 568844828 /nfs/dbraw/zinc/84/48/28/568844828.db2.gz BXSAYNKAJHAQHY-CYBMUJFWSA-N 0 0 441.578 3.727 50 30 IHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006143645 568845906 /nfs/dbraw/zinc/84/59/06/568845906.db2.gz QJBQGZMUKCYEHF-KRWDZBQOSA-N 0 0 427.526 3.854 50 30 IHEARN C=CCOc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000027663529 568863948 /nfs/dbraw/zinc/86/39/48/568863948.db2.gz WPQSNRKKQCUBCW-INIZCTEOSA-N 0 0 437.920 3.873 50 30 IHEARN C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(F)cc1 ZINC000032579335 568866090 /nfs/dbraw/zinc/86/60/90/568866090.db2.gz BFCIGVDCAGBBJN-UHFFFAOYSA-N 0 0 428.464 3.899 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000006282956 568881965 /nfs/dbraw/zinc/88/19/65/568881965.db2.gz TYMNVLBMFICESM-NRFANRHFSA-N 0 0 435.432 3.781 50 30 IHEARN O=C1C(=NNc2ccccc2)c2ccccc2N1CN1CCN(c2ccccc2F)CC1 ZINC000207509547 568885460 /nfs/dbraw/zinc/88/54/60/568885460.db2.gz ZOBJXRQCJRIKRN-ZZIIXHQDSA-N 0 0 429.499 3.768 50 30 IHEARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1 ZINC000137885879 568894410 /nfs/dbraw/zinc/89/44/10/568894410.db2.gz HKOMONGSAWTIIM-RJGXRXQPSA-N 0 0 425.444 3.618 50 30 IHEARN CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253527837 568920188 /nfs/dbraw/zinc/92/01/88/568920188.db2.gz IASNEQDWRXBECK-LDSYJXOVSA-N 0 0 430.541 3.952 50 30 biogenic IHEARN CN1C[C@@H](c2ccc(C#N)cc2)[C@@]2(COc3ccccc3C2=O)[C@@]12c1ccccc1NC2=O ZINC000169309168 568931724 /nfs/dbraw/zinc/93/17/24/568931724.db2.gz UUCOFJBOCYGMSM-KWTBFXGESA-N 0 0 435.483 3.697 50 30 IHEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)Nc4ccc(F)c(F)c4)o3)c2)cc1 ZINC000065132323 569109831 /nfs/dbraw/zinc/10/98/31/569109831.db2.gz HPLKPLHFMNEZPM-UHFFFAOYSA-N 0 0 438.419 3.803 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nnc(-c3cccc(Cl)c3)n2)c1C#N ZINC000009882719 569149799 /nfs/dbraw/zinc/14/97/99/569149799.db2.gz LZLFFHSBSDWKMB-UHFFFAOYSA-N 0 0 435.875 3.564 50 30 IHEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl ZINC000009883413 569149990 /nfs/dbraw/zinc/14/99/90/569149990.db2.gz RLNWDDALWODEEW-UHFFFAOYSA-N 0 0 446.246 3.523 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000010058827 569151917 /nfs/dbraw/zinc/15/19/17/569151917.db2.gz BXLZSYHJCGZPIG-YUNKPMOVSA-N 0 0 432.701 3.789 50 30 IHEARN COc1ccc(C=NNS(=O)(=O)c2ccc(F)cc2)cc1COc1ccc(F)cc1 ZINC000013882245 569157290 /nfs/dbraw/zinc/15/72/90/569157290.db2.gz AHNAXCOENLQTHI-UHFFFAOYSA-N 0 0 432.448 3.865 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c3ccccc3[nH]c2c1=O ZINC000016890542 569165508 /nfs/dbraw/zinc/16/55/08/569165508.db2.gz ZRTWAGWFXLRDMI-UHFFFAOYSA-N 0 0 447.520 3.753 50 30 IHEARN C[C@@H]1C[C@H]1c1ccc(CN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C2CC2)o1 ZINC000252477473 569186054 /nfs/dbraw/zinc/18/60/54/569186054.db2.gz OMMZUHYGOOXRQN-DUXKGJEZSA-N 0 0 438.597 3.838 50 30 IHEARN CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)c2c([nH]nc2OC(C)(C)C)C[C@]1(C)O ZINC000252516091 569189104 /nfs/dbraw/zinc/18/91/04/569189104.db2.gz QAVITJVFLRRINX-VUMVONDWSA-N 0 0 425.529 3.856 50 30 IHEARN COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191723 569190632 /nfs/dbraw/zinc/19/06/32/569190632.db2.gz GDXFIXJLQIASOB-ZMZPIMSZSA-N 0 0 431.480 3.750 50 30 IHEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1ccc(OC)cc1OC ZINC000252589844 569191719 /nfs/dbraw/zinc/19/17/19/569191719.db2.gz ANVVRYWEDIXDOW-IBGZPJMESA-N 0 0 427.526 3.992 50 30 IHEARN O=C(N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000252597730 569193418 /nfs/dbraw/zinc/19/34/18/569193418.db2.gz CULCZRACWCOTSQ-JKSUJKDBSA-N 0 0 440.468 3.621 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(F)c1 ZINC000252669649 569209838 /nfs/dbraw/zinc/20/98/38/569209838.db2.gz IGJYSWJOOFIJHI-UHFFFAOYSA-N 0 0 443.482 3.900 50 30 IHEARN Cc1cc(C)n(-c2nc(N=NCc3ccc4c(c3)OCO4)nc(Nc3ccccc3)n2)n1 ZINC000027498184 569215819 /nfs/dbraw/zinc/21/58/19/569215819.db2.gz VVCUJDAAESFERA-FSJBWODESA-N 0 0 428.456 3.592 50 30 IHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1 ZINC000002263833 569216085 /nfs/dbraw/zinc/21/60/85/569216085.db2.gz VLVJMNSUTSDGRS-ATVHPVEESA-N 0 0 440.322 3.693 50 30 IHEARN CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002253878 569216639 /nfs/dbraw/zinc/21/66/39/569216639.db2.gz YNLXWJZMBHEERU-JFLMPSFJSA-N 0 0 430.512 3.978 50 30 IHEARN CCc1c(C)sc(N[C@@](NC(=O)c2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002283986 569263708 /nfs/dbraw/zinc/26/37/08/569263708.db2.gz DFLZCSBCCIPDCP-SFHVURJKSA-N 0 0 425.432 3.764 50 30 IHEARN S=C(NC=NOCc1ccc(Cl)cc1)Nc1ccc(I)cn1 ZINC000008857308 569291404 /nfs/dbraw/zinc/29/14/04/569291404.db2.gz PFAFVLBBVNRTPI-UHFFFAOYSA-N 0 0 446.701 3.786 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccccc1 ZINC000009222255 569294358 /nfs/dbraw/zinc/29/43/58/569294358.db2.gz RGTKXTVHCBAGKQ-PIVBYUDSSA-N 0 0 437.503 3.770 50 30 IHEARN N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCCCN3Cc3ccc(F)cc3)CC2)cc1 ZINC000078985017 569321345 /nfs/dbraw/zinc/32/13/45/569321345.db2.gz DWQUUIKOMULMKV-VWLOTQADSA-N 0 0 434.559 3.786 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308945 569359675 /nfs/dbraw/zinc/35/96/75/569359675.db2.gz KBWSAEKCGARADP-HXUWFJFHSA-N 0 0 428.916 3.884 50 30 IHEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2sccc2c1=O ZINC000028625169 569415400 /nfs/dbraw/zinc/41/54/00/569415400.db2.gz HLJBWOYJFPLOEI-UHFFFAOYSA-N 0 0 430.580 3.928 50 30 IHEARN COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c(OC)c1 ZINC000002694773 569416987 /nfs/dbraw/zinc/41/69/87/569416987.db2.gz YGOXUDBOBHHLSF-UHFFFAOYSA-N 0 0 425.510 3.856 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1 ZINC000003221642 569442039 /nfs/dbraw/zinc/44/20/39/569442039.db2.gz ZMSZLLIOMQNMSR-INIZCTEOSA-N 0 0 425.539 3.788 50 30 IHEARN COC(=O)c1ccc(COc2ccccc2C(=O)c2cc(C#N)c(=O)n(C(C)C)c2)cc1 ZINC000003367714 569448186 /nfs/dbraw/zinc/44/81/86/569448186.db2.gz GVBZHJCJRARRCV-UHFFFAOYSA-N 0 0 430.460 3.897 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C#N)n2-c2ccccc2)c1 ZINC000003367647 569448195 /nfs/dbraw/zinc/44/81/95/569448195.db2.gz BHWBHXMRVVYJHU-INIZCTEOSA-N 0 0 441.582 3.969 50 30 IHEARN Cc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000003396749 569449519 /nfs/dbraw/zinc/44/95/19/569449519.db2.gz HYPRXKPBQZEVSM-HXUWFJFHSA-N 0 0 430.460 3.856 50 30 IHEARN Cc1cccc(-n2c(SCC(=O)N(C)CCC#N)nc3cc(Cl)ccc3c2=O)c1 ZINC000003419751 569450388 /nfs/dbraw/zinc/45/03/88/569450388.db2.gz ZKIDTADPTYQVRT-UHFFFAOYSA-N 0 0 426.929 3.812 50 30 IHEARN C=CCN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000003454111 569451753 /nfs/dbraw/zinc/45/17/53/569451753.db2.gz OIOWBVLTBPFQKK-UHFFFAOYSA-N 0 0 446.878 3.852 50 30 IHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O ZINC000032505027 569461938 /nfs/dbraw/zinc/46/19/38/569461938.db2.gz CCKJZFPWJGSZFP-UHFFFAOYSA-N 0 0 432.929 3.862 50 30 IHEARN Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 ZINC000067237537 569465549 /nfs/dbraw/zinc/46/55/49/569465549.db2.gz OVJBWQADCJTONO-UHFFFAOYSA-N 0 0 433.468 3.764 50 30 IHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1OC ZINC000038653625 569465801 /nfs/dbraw/zinc/46/58/01/569465801.db2.gz QGQLWLOQHKUKPQ-UHFFFAOYSA-N 0 0 448.498 3.796 50 30 IHEARN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)Nc2ccc(Cl)c(Cl)c2)n1 ZINC000008695126 569470245 /nfs/dbraw/zinc/47/02/45/569470245.db2.gz BNILVOFBGASUFK-UHFFFAOYSA-N 0 0 447.330 3.956 50 30 IHEARN COC(=O)c1sc(NC(=S)NC(=O)c2cccc(Br)c2)c(C#N)c1C ZINC000008722633 569471792 /nfs/dbraw/zinc/47/17/92/569471792.db2.gz DJJPELIJBGWYBG-UHFFFAOYSA-N 0 0 438.328 3.604 50 30 IHEARN COC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 ZINC000008809783 569476581 /nfs/dbraw/zinc/47/65/81/569476581.db2.gz VLPJAOHEZHEEKB-FQEVSTJZSA-N 0 0 449.463 3.558 50 30 IHEARN C=CCN(Cc1nnc(-c2ccc(Cl)cc2)o1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000008825280 569477322 /nfs/dbraw/zinc/47/73/22/569477322.db2.gz LGDLPQHBYPTTHT-UHFFFAOYSA-N 0 0 446.916 3.725 50 30 IHEARN N#Cc1ccc([C@@H]2[C@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000040157675 569494296 /nfs/dbraw/zinc/49/42/96/569494296.db2.gz SHYOBVQJOSTMBB-DBVUQKKJSA-N 0 0 445.288 3.970 50 30 IHEARN C[C@H](CCc1ccccc1)NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1 ZINC000008987528 569494865 /nfs/dbraw/zinc/49/48/65/569494865.db2.gz RULOXAHHXPWXPT-LJQANCHMSA-N 0 0 447.560 3.788 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000009019153 569496877 /nfs/dbraw/zinc/49/68/77/569496877.db2.gz MDJPLYHLSCUFHZ-JXFKEZNVSA-N 0 0 443.883 3.812 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000009019900 569496954 /nfs/dbraw/zinc/49/69/54/569496954.db2.gz MDJPLYHLSCUFHZ-UZLBHIALSA-N 0 0 443.883 3.812 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009065062 569499640 /nfs/dbraw/zinc/49/96/40/569499640.db2.gz UONCUVPUNTYCAH-HOGKFDNTSA-N 0 0 440.515 3.988 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000009065918 569499648 /nfs/dbraw/zinc/49/96/48/569499648.db2.gz BJJQQYNADLBUMX-IFXJQAMLSA-N 0 0 429.494 3.610 50 30 IHEARN Cc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@]23c2ccccc2NC3=O)cc1 ZINC000009129925 569505947 /nfs/dbraw/zinc/50/59/47/569505947.db2.gz YATTZYRYRHPMLV-ATIYNZHBSA-N 0 0 437.455 3.978 50 30 IHEARN Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(C#N)cc4)cc3C2)cc1 ZINC000009203752 569511317 /nfs/dbraw/zinc/51/13/17/569511317.db2.gz CXYJKEPRYOUUCJ-UHFFFAOYSA-N 0 0 431.517 3.866 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccccc1 ZINC000009209404 569511555 /nfs/dbraw/zinc/51/15/55/569511555.db2.gz ZNZDAOKIDLJQQZ-ACHRWCSZSA-N 0 0 437.503 3.852 50 30 IHEARN COCc1cc(C)nc(SCC(=O)N2CCc3cc(Br)ccc32)c1C#N ZINC000009295555 569520364 /nfs/dbraw/zinc/52/03/64/569520364.db2.gz RQLQKHPNKGMYNL-UHFFFAOYSA-N 0 0 432.343 3.852 50 30 IHEARN CCOc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2-c2ccccc2F)cc1 ZINC000009368745 569526684 /nfs/dbraw/zinc/52/66/84/569526684.db2.gz OIJXOOCCSGJHNT-UHFFFAOYSA-N 0 0 439.516 3.936 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000009374924 569527227 /nfs/dbraw/zinc/52/72/27/569527227.db2.gz AQOAURITVYSVMY-QHCPKHFHSA-N 0 0 444.487 3.885 50 30 IHEARN CC(C)Oc1ccc(CNC(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000009409577 569531086 /nfs/dbraw/zinc/53/10/86/569531086.db2.gz CAXAXMFGDAUVST-UHFFFAOYSA-N 0 0 427.526 3.513 50 30 IHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCCn3ccnc3)c(C)c2cc1Cl ZINC000009410894 569531497 /nfs/dbraw/zinc/53/14/97/569531497.db2.gz KRKKBRYPWNSMQD-UHFFFAOYSA-N 0 0 429.904 3.655 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000009433826 569534621 /nfs/dbraw/zinc/53/46/21/569534621.db2.gz RWWWYDYDJFSHKW-LJQANCHMSA-N 0 0 449.375 3.875 50 30 IHEARN CC(C)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009579545 569548540 /nfs/dbraw/zinc/54/85/40/569548540.db2.gz AJLHCNBSZDEUJU-ZEYQEJGOSA-N 0 0 434.608 3.716 50 30 IHEARN CC(C)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009579547 569548542 /nfs/dbraw/zinc/54/85/42/569548542.db2.gz AJLHCNBSZDEUJU-MYLWSRITSA-N 0 0 434.608 3.716 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(CC(=O)OC)CC3)c(=O)oc2c1C ZINC000070666638 569550721 /nfs/dbraw/zinc/55/07/21/569550721.db2.gz RVORLCPNOBPISL-UHFFFAOYSA-N 0 0 441.524 3.709 50 30 biogenic IHEARN N#Cc1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 ZINC000009632059 569553916 /nfs/dbraw/zinc/55/39/16/569553916.db2.gz CYFIFTVCTKGPSX-FQEVSTJZSA-N 0 0 441.512 3.954 50 30 IHEARN Cc1noc(C)c1COc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1 ZINC000009665908 569557647 /nfs/dbraw/zinc/55/76/47/569557647.db2.gz ZQLVLAXOSXSNDO-UHFFFAOYSA-N 0 0 433.464 3.974 50 30 IHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000009716978 569563226 /nfs/dbraw/zinc/56/32/26/569563226.db2.gz JTUHUCSDMMJKMA-UHFFFAOYSA-N 0 0 439.520 3.937 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C#N ZINC000009749109 569565927 /nfs/dbraw/zinc/56/59/27/569565927.db2.gz IWICPMRDHOZMHE-UHFFFAOYSA-N 0 0 436.497 3.737 50 30 IHEARN Cc1nc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cs1 ZINC000009767588 569566960 /nfs/dbraw/zinc/56/69/60/569566960.db2.gz XJFYLUXTBOLABM-UHFFFAOYSA-N 0 0 431.568 3.968 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(C)cc2)cc1 ZINC000009846278 569571002 /nfs/dbraw/zinc/57/10/02/569571002.db2.gz XWVXPXQCSQCKAG-CUFOLSQRSA-N 0 0 438.505 3.992 50 30 IHEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000002246111 132249846 /nfs/dbraw/zinc/24/98/46/132249846.db2.gz OGRCFGATKKZOSV-GPLLRDDGSA-N 0 0 430.599 3.555 50 30 IHEARN N#Cc1c2c(c(NCc3ccccc3)nc1N1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000013510768 132349096 /nfs/dbraw/zinc/34/90/96/132349096.db2.gz BEFLRHXESRIGIB-UHFFFAOYSA-N 0 0 439.563 3.960 50 30 IHEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000036308491 518311385 /nfs/dbraw/zinc/31/13/85/518311385.db2.gz YVFOHZPDXSAPIC-HSZRJFAPSA-N 0 0 431.536 3.948 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1 ZINC000046017072 518329767 /nfs/dbraw/zinc/32/97/67/518329767.db2.gz RALHMRCHRJEIBM-HXUWFJFHSA-N 0 0 445.544 3.867 50 30 IHEARN C#CC[C@]1(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000328595758 518338553 /nfs/dbraw/zinc/33/85/53/518338553.db2.gz DQIARHMJGLOLSF-SQJMNOBHSA-N 0 0 441.572 3.809 50 30 IHEARN C=C(Cl)CSc1nnc(CNC(=O)Cc2ccccc2)n1-c1ccc(OC)cc1 ZINC000299767406 518652763 /nfs/dbraw/zinc/65/27/63/518652763.db2.gz GPQPLTKRUPQBRZ-UHFFFAOYSA-N 0 0 428.945 3.979 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000012062188 518764415 /nfs/dbraw/zinc/76/44/15/518764415.db2.gz NUZNUHLVEOJESN-HXUWFJFHSA-N 0 0 446.526 3.892 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000016902582 518765446 /nfs/dbraw/zinc/76/54/46/518765446.db2.gz PACAABYYDRDDQR-NRFANRHFSA-N 0 0 428.536 3.753 50 30 IHEARN C=CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000012547016 518830128 /nfs/dbraw/zinc/83/01/28/518830128.db2.gz PNIZFLUQPCVNTI-SWEJTURSSA-N 0 0 443.575 3.904 50 30 IHEARN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)c1cccc(OC)c1 ZINC000013686750 518844309 /nfs/dbraw/zinc/84/43/09/518844309.db2.gz ZJOZCNSKFUTVCG-YCAMKHIRSA-N 0 0 442.515 3.648 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@@H]3[C@H]2C1=O ZINC000013690582 518847294 /nfs/dbraw/zinc/84/72/94/518847294.db2.gz HUDXZHXDVGQACG-XRXFAXGQSA-N 0 0 436.870 3.733 50 30 IHEARN C=CCN1c2cc(NS(=O)(=O)CCc3ccc(OC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171650 518874774 /nfs/dbraw/zinc/87/47/74/518874774.db2.gz RGOLCYGBLJXIIM-UHFFFAOYSA-N 0 0 444.553 3.617 50 30 IHEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NC[C@@H]2CCCO2)c1 ZINC000037600486 518903804 /nfs/dbraw/zinc/90/38/04/518903804.db2.gz BDFVXUAXBSNIFY-QFIPXVFZSA-N 0 0 425.504 3.566 50 30 IHEARN C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000009439649 518906457 /nfs/dbraw/zinc/90/64/57/518906457.db2.gz ITQRBYQYVFWQET-UHFFFAOYSA-N 0 0 427.917 3.692 50 30 IHEARN C=CCNc1nc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cs1 ZINC000013096488 518963153 /nfs/dbraw/zinc/96/31/53/518963153.db2.gz SUXUCUKZPZVYIA-UHFFFAOYSA-N 0 0 434.367 3.984 50 30 IHEARN C=CCOc1ccc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)cc1 ZINC000012802868 519033029 /nfs/dbraw/zinc/03/30/29/519033029.db2.gz DXXNRJZCNZGVNK-FQEVSTJZSA-N 0 0 447.457 3.990 50 30 IHEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O ZINC000051316035 519161370 /nfs/dbraw/zinc/16/13/70/519161370.db2.gz SAKVJXOQPFWTHD-UHFFFAOYSA-N 0 0 437.805 3.660 50 30 IHEARN C=CCn1c(C(=O)N[C@@H]2CCCc3ccccc32)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561476 519167055 /nfs/dbraw/zinc/16/70/55/519167055.db2.gz ASAICSDUVUITHO-OAQYLSRUSA-N 0 0 437.565 3.885 50 30 IHEARN C=CCn1c(CN(CC)C(=O)c2ccccc2F)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031194 519179155 /nfs/dbraw/zinc/17/91/55/519179155.db2.gz RKDZAWNMJFHYKA-UHFFFAOYSA-N 0 0 441.528 3.844 50 30 IHEARN C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)NC(=O)NC1CCCC1 ZINC000012765534 519187213 /nfs/dbraw/zinc/18/72/13/519187213.db2.gz FOVIBKJARMWZLS-UHFFFAOYSA-N 0 0 443.573 3.602 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(OC)c(OC)c1 ZINC000009263577 519202962 /nfs/dbraw/zinc/20/29/62/519202962.db2.gz FHGCSBUZTGNXHD-UHFFFAOYSA-N 0 0 436.537 3.830 50 30 IHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1cccs1 ZINC000004196635 519205553 /nfs/dbraw/zinc/20/55/53/519205553.db2.gz KCHKSPCIEZMGAZ-AWEZNQCLSA-N 0 0 433.603 3.558 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320068 519217780 /nfs/dbraw/zinc/21/77/80/519217780.db2.gz BJKWKQIVJBUDFO-UHFFFAOYSA-N 0 0 447.561 3.755 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320104 519220160 /nfs/dbraw/zinc/22/01/60/519220160.db2.gz BREUVSAWEJDZDW-UHFFFAOYSA-N 0 0 443.598 3.924 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccccc1F ZINC000009442308 519220178 /nfs/dbraw/zinc/22/01/78/519220178.db2.gz HNCRYRBFGXNOMS-UHFFFAOYSA-N 0 0 443.460 3.918 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2ccsc2c1=O ZINC000012636293 519257703 /nfs/dbraw/zinc/25/77/03/519257703.db2.gz WHSQPBMPFAWDFU-GFCCVEGCSA-N 0 0 431.539 3.739 50 30 IHEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100909712 519261738 /nfs/dbraw/zinc/26/17/38/519261738.db2.gz GEVNFTNJOIFQBP-VHXPQNKSSA-N 0 0 435.505 3.682 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cccc(F)c2)c1C ZINC000064813825 519269125 /nfs/dbraw/zinc/26/91/25/519269125.db2.gz QGEVPLFQOIGICK-UHFFFAOYSA-N 0 0 431.471 3.681 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(F)cc2F)c1C ZINC000064813603 519271184 /nfs/dbraw/zinc/27/11/84/519271184.db2.gz YVMDRIDQBGFMAD-UHFFFAOYSA-N 0 0 435.434 3.512 50 30 IHEARN CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@H]2NC(=O)c3ccccc32)cc1 ZINC000011913239 519344000 /nfs/dbraw/zinc/34/40/00/519344000.db2.gz NBKRDKIDBJSPFG-RUZDIDTESA-N 0 0 439.515 3.887 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000011907280 519448007 /nfs/dbraw/zinc/44/80/07/519448007.db2.gz HQMZEGWDECJKAU-CQABLMBNSA-N 0 0 440.896 3.616 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000022124255 519829047 /nfs/dbraw/zinc/82/90/47/519829047.db2.gz LVIVRTLEWDVYFY-HJPURHCSSA-N 0 0 438.484 3.807 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1 ZINC000035898360 520212135 /nfs/dbraw/zinc/21/21/35/520212135.db2.gz FRSIDGJIMUSBHC-MMACOIQUSA-N 0 0 441.524 3.652 50 30 IHEARN CCOc1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc(OCC)c1OCC ZINC000013074419 520670986 /nfs/dbraw/zinc/67/09/86/520670986.db2.gz ZMDTYPOMEGCUMM-UHFFFAOYSA-N 0 0 432.517 3.724 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc2[nH]c(CSc3nc(C)cc(C)c3C#N)nc2c1 ZINC000023884834 520815240 /nfs/dbraw/zinc/81/52/40/520815240.db2.gz SLWACWAUOIPLCY-UHFFFAOYSA-N 0 0 429.571 3.769 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000014943982 521090296 /nfs/dbraw/zinc/09/02/96/521090296.db2.gz VXVPOJLVAWXQCN-XFQAVAEZSA-N 0 0 425.506 3.550 50 30 IHEARN CCOc1ccc(Nc2oc(/C=C3/SC(=S)N(CCCOC)C3=O)nc2C#N)cc1 ZINC000015230927 521141639 /nfs/dbraw/zinc/14/16/39/521141639.db2.gz BHWLDDANDJRGTR-LFIBNONCSA-N 0 0 444.538 3.926 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(C)nn(-c2ccccc2)c1Cl ZINC000009665419 521610241 /nfs/dbraw/zinc/61/02/41/521610241.db2.gz YSQSAKUOBLDWDM-UHFFFAOYSA-N 0 0 444.900 3.883 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CCc2nc(-c3ccccc3OC)no2)c(C#N)c1C ZINC000021029224 521612811 /nfs/dbraw/zinc/61/28/11/521612811.db2.gz HEEHMPXOKPCHLS-UHFFFAOYSA-N 0 0 440.481 3.735 50 30 IHEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccc(O)cc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000012377949 521906485 /nfs/dbraw/zinc/90/64/85/521906485.db2.gz PIFCYPPLXKNDQD-NRFANRHFSA-N 0 0 448.479 3.699 50 30 IHEARN CN(C)c1nc(N=NCc2cccc(Br)c2)nc(NCc2ccccc2)n1 ZINC000006878734 522332316 /nfs/dbraw/zinc/33/23/16/522332316.db2.gz IQRNBJJEJJYIMT-LPYMAVHISA-N 0 0 426.322 3.758 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000019770903 522878565 /nfs/dbraw/zinc/87/85/65/522878565.db2.gz JJOIRSWDZKBYTD-GOSISDBHSA-N 0 0 436.302 3.607 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036257628 522895308 /nfs/dbraw/zinc/89/53/08/522895308.db2.gz KBHDXQMHYHVAPS-GIJQJNRQSA-N 0 0 443.477 3.572 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc(OC)c1OC ZINC000013122110 522921653 /nfs/dbraw/zinc/92/16/53/522921653.db2.gz IUBOYJSCBYLWRE-FKIZINRSSA-N 0 0 438.509 3.781 50 30 IHEARN COc1cc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000009129238 522956708 /nfs/dbraw/zinc/95/67/08/522956708.db2.gz UTWASNBXQDVRBE-ASSNKEHSSA-N 0 0 436.468 3.621 50 30 IHEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000015786589 522995914 /nfs/dbraw/zinc/99/59/14/522995914.db2.gz HBWKVZSNJKULHM-UHFFFAOYSA-N 0 0 444.963 3.973 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 ZINC000020029078 523663260 /nfs/dbraw/zinc/66/32/60/523663260.db2.gz ZBENHSAYFWWXHA-LPLGYCIKSA-N 0 0 441.499 3.925 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000009374920 523795218 /nfs/dbraw/zinc/79/52/18/523795218.db2.gz AQOAURITVYSVMY-HSZRJFAPSA-N 0 0 444.487 3.885 50 30 IHEARN CN(C)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc21 ZINC000001241252 524037994 /nfs/dbraw/zinc/03/79/94/524037994.db2.gz JNPBFXCJCFYEBH-UHFFFAOYSA-N 0 0 446.528 3.687 50 30 IHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000013568598 524113677 /nfs/dbraw/zinc/11/36/77/524113677.db2.gz CYKMHCATWYTOIQ-YJBOKZPZSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000013691543 524193449 /nfs/dbraw/zinc/19/34/49/524193449.db2.gz VTYCULBPKQSXLV-FQEVSTJZSA-N 0 0 435.867 3.917 50 30 IHEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)C1 ZINC000012421284 524242070 /nfs/dbraw/zinc/24/20/70/524242070.db2.gz PHVOIMOZEVADAB-MRXNPFEDSA-N 0 0 437.525 3.641 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 ZINC000013689821 524296361 /nfs/dbraw/zinc/29/63/61/524296361.db2.gz TXIBMJJQPWSBSJ-LJQANCHMSA-N 0 0 441.484 3.761 50 30 IHEARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1 ZINC000020767194 524327772 /nfs/dbraw/zinc/32/77/72/524327772.db2.gz LCJBVAFQFKPUTG-UHFFFAOYSA-N 0 0 426.517 3.506 50 30 IHEARN Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)nc2n1 ZINC000003352090 524571224 /nfs/dbraw/zinc/57/12/24/524571224.db2.gz NNLLONLTYYMCSQ-UHFFFAOYSA-N 0 0 434.447 3.799 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccnc3)ccc2O1 ZINC000028628011 524977743 /nfs/dbraw/zinc/97/77/43/524977743.db2.gz GGCCALMOMZYBBA-NYHFZMIOSA-N 0 0 427.460 3.579 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5cccnc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000013574788 525279857 /nfs/dbraw/zinc/27/98/57/525279857.db2.gz QJLFDRAPYNOKHE-IBGZPJMESA-N 0 0 425.448 3.726 50 30 IHEARN Cc1ccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c(S(=O)(=O)N(C)C)c1 ZINC000096401789 525375530 /nfs/dbraw/zinc/37/55/30/525375530.db2.gz MJGLANLWGFWQRZ-HMAPJEAMSA-N 0 0 428.554 3.505 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5ccco5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013575119 525441336 /nfs/dbraw/zinc/44/13/36/525441336.db2.gz SKVKFTVEPMAMHN-LJQANCHMSA-N 0 0 432.436 3.789 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000013470827 525789409 /nfs/dbraw/zinc/78/94/09/525789409.db2.gz FBVBOZPKHNASKT-JOCHJYFZSA-N 0 0 438.524 3.505 50 30 IHEARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C(C)=C2C(C)=O)c1 ZINC000020568762 525828295 /nfs/dbraw/zinc/82/82/95/525828295.db2.gz RGEHNFDKYBGSFC-JOCHJYFZSA-N 0 0 446.425 3.632 50 30 IHEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000021252074 525890480 /nfs/dbraw/zinc/89/04/80/525890480.db2.gz RMOSGHNUSIKYCL-LBPRGKRZSA-N 0 0 435.358 3.621 50 30 IHEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000012825696 525891532 /nfs/dbraw/zinc/89/15/32/525891532.db2.gz GJDVJVXAIXTWKS-AWEZNQCLSA-N 0 0 434.477 3.846 50 30 IHEARN Cc1c([C@@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cnn1C ZINC000017096169 525904604 /nfs/dbraw/zinc/90/46/04/525904604.db2.gz DQBVVZCSAWBVPS-GFCCVEGCSA-N 0 0 428.827 3.749 50 30 IHEARN COc1cccc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1OC ZINC000012678442 525911495 /nfs/dbraw/zinc/91/14/95/525911495.db2.gz NDMBGRVYPYRFMH-UHFFFAOYSA-N 0 0 436.512 3.706 50 30 IHEARN Cc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3/N=C/c3cccnc3)c2=O)cc1 ZINC000002441080 525916585 /nfs/dbraw/zinc/91/65/85/525916585.db2.gz DBAQPPBRTGQZJM-CCVNUDIWSA-N 0 0 431.459 3.869 50 30 IHEARN N#CCCn1cc(C(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc21 ZINC000053517378 526466264 /nfs/dbraw/zinc/46/62/64/526466264.db2.gz NGBPUPGCDQCSOU-UHFFFAOYSA-N 0 0 427.508 3.718 50 30 IHEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(Cc4cccc(Cl)c4)CC3)c2c1 ZINC000040267240 526474230 /nfs/dbraw/zinc/47/42/30/526474230.db2.gz GBCGCMQGIFOCNS-JOCHJYFZSA-N 0 0 438.915 3.667 50 30 IHEARN N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 ZINC000019859780 526483907 /nfs/dbraw/zinc/48/39/07/526483907.db2.gz XZCBNAAMHFRODC-KRWDZBQOSA-N 0 0 431.945 3.587 50 30 IHEARN N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1 ZINC000095406725 526511512 /nfs/dbraw/zinc/51/15/12/526511512.db2.gz YRJVLEJFNAYODX-QGZVFWFLSA-N 0 0 446.370 3.883 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CCN1CCN(C(=O)c3cccc(Cl)c3)CC1)CCC2 ZINC000012779434 526532275 /nfs/dbraw/zinc/53/22/75/526532275.db2.gz IZZKYYAMLPLAEV-UHFFFAOYSA-N 0 0 442.972 3.548 50 30 IHEARN O=C(CCc1ccc(-c2ccccc2)o1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013102580 526583844 /nfs/dbraw/zinc/58/38/44/526583844.db2.gz MAWQGGZGIFQXLM-UHFFFAOYSA-N 0 0 437.521 3.989 50 30 IHEARN N#Cc1ccc(CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 ZINC000012685007 526613496 /nfs/dbraw/zinc/61/34/96/526613496.db2.gz AWROEDCHFNRZHU-UHFFFAOYSA-N 0 0 448.530 3.764 50 30 IHEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000021869146 526749213 /nfs/dbraw/zinc/74/92/13/526749213.db2.gz MPDKTANKLXMNRH-UHFFFAOYSA-N 0 0 441.940 3.577 50 30 IHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O ZINC000021543442 526770418 /nfs/dbraw/zinc/77/04/18/526770418.db2.gz QFKQYXSGAYSAPJ-IBGZPJMESA-N 0 0 432.457 3.869 50 30 IHEARN O=[N+]([O-])c1cccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000001953488 527383252 /nfs/dbraw/zinc/38/32/52/527383252.db2.gz KROULYOFMVVKLT-CZIHXHBRSA-N 0 0 436.520 3.872 50 30 IHEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1cccc(Cl)c1Cl ZINC000018200333 527434602 /nfs/dbraw/zinc/43/46/02/527434602.db2.gz BPVNKCUTJWIAMG-RFAUZJTJSA-N 0 0 444.274 3.921 50 30 IHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccc2c(c1)OCCO2 ZINC000032973834 527623834 /nfs/dbraw/zinc/62/38/34/527623834.db2.gz RYFLROBQBYNMIN-UHFFFAOYSA-N 0 0 447.539 3.557 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cc(C)cc(C)c1 ZINC000032972449 527627987 /nfs/dbraw/zinc/62/79/87/527627987.db2.gz JYXQIOIKDJJKRA-UHFFFAOYSA-N 0 0 433.512 3.781 50 30 IHEARN COC(=O)COc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000000804359 555559559 /nfs/dbraw/zinc/55/95/59/555559559.db2.gz BCAPXQITWMJBSX-FQEVSTJZSA-N 0 0 447.915 3.669 50 30 IHEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000001129570 555643706 /nfs/dbraw/zinc/64/37/06/555643706.db2.gz QSAASEYMWCFEFG-UHFFFAOYSA-N 0 0 433.485 3.658 50 30 IHEARN CCCC(C)(C)NC(=O)c1nnn(-c2cccc3c2CCN(c2ncccc2C#N)C3)c1C ZINC000071889586 555725748 /nfs/dbraw/zinc/72/57/48/555725748.db2.gz WRQGTUULEULWPD-UHFFFAOYSA-N 0 0 443.555 3.714 50 30 IHEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000002543120 555786766 /nfs/dbraw/zinc/78/67/66/555786766.db2.gz KQAXWGADAMLDRY-LFVJCYFKSA-N 0 0 438.505 3.925 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC ZINC000002776118 555818096 /nfs/dbraw/zinc/81/80/96/555818096.db2.gz MEPGACBAJQTSDB-OAQYLSRUSA-N 0 0 431.554 3.968 50 30 IHEARN COc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3ccccc32)cc1OC ZINC000034794095 555917202 /nfs/dbraw/zinc/91/72/02/555917202.db2.gz STSCHUQKNMNCNV-BOWHEOPPSA-N 0 0 433.460 3.704 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(C)o1 ZINC000004762039 556010298 /nfs/dbraw/zinc/01/02/98/556010298.db2.gz KPOQPJDISKDIJW-IJIZOXLDSA-N 0 0 449.503 3.944 50 30 IHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)c1 ZINC000008440200 556176204 /nfs/dbraw/zinc/17/62/04/556176204.db2.gz AEKFRQDWMXDLMJ-JOCHJYFZSA-N 0 0 430.460 3.964 50 30 IHEARN O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000008455497 556185676 /nfs/dbraw/zinc/18/56/76/556185676.db2.gz LBFIQKSXKXZWBE-MRXNPFEDSA-N 0 0 434.283 3.524 50 30 IHEARN CC(N=Nc1ccc(S(=O)(=O)NCc2ccco2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000008616779 556192830 /nfs/dbraw/zinc/19/28/30/556192830.db2.gz VXLZSMPFZXLQRR-LPYMAVHISA-N 0 0 432.433 3.642 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008871794 556230016 /nfs/dbraw/zinc/23/00/16/556230016.db2.gz JXJNFCGDAPHPRT-IBGZPJMESA-N 0 0 446.956 3.702 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009239867 556266364 /nfs/dbraw/zinc/26/63/64/556266364.db2.gz XNEBEAITJZVCLS-FQEVSTJZSA-N 0 0 440.452 3.527 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009241322 556266391 /nfs/dbraw/zinc/26/63/91/556266391.db2.gz LVMUUWQADQFCCW-GOSISDBHSA-N 0 0 430.844 3.863 50 30 IHEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009359266 556285306 /nfs/dbraw/zinc/28/53/06/556285306.db2.gz KQHXENJUAYRPLZ-LJQANCHMSA-N 0 0 429.538 3.633 50 30 IHEARN O=C1c2ccccc2S(=O)(=O)N(CCO)/C1=C\c1ccc(-c2ccccc2Cl)o1 ZINC000013729781 556294770 /nfs/dbraw/zinc/29/47/70/556294770.db2.gz COMZJYBFZAFNBV-AQTBWJFISA-N 0 0 429.881 3.820 50 30 IHEARN CC/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC ZINC000014011350 556355102 /nfs/dbraw/zinc/35/51/02/556355102.db2.gz FVUIMGZNMJZUEN-ZYVCTYRMSA-N 0 0 441.347 3.703 50 30 IHEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)sc2C1 ZINC000032666462 556417597 /nfs/dbraw/zinc/41/75/97/556417597.db2.gz CDHCUOGAVADSDB-FATZIPQQSA-N 0 0 442.585 3.820 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000028628007 556457273 /nfs/dbraw/zinc/45/72/73/556457273.db2.gz GGCCALMOMZYBBA-OYHNWAKOSA-N 0 0 427.460 3.579 50 30 IHEARN O=C1N/C(=N/N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Br)cc1 ZINC000015684687 556543324 /nfs/dbraw/zinc/54/33/24/556543324.db2.gz YXYBBKUWTBLQPW-HNIBHBHRSA-N 0 0 433.287 3.522 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccc1OC ZINC000003367872 556612116 /nfs/dbraw/zinc/61/21/16/556612116.db2.gz PLORHTVVXNWDJN-UHFFFAOYSA-N 0 0 440.525 3.888 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000033677519 556621107 /nfs/dbraw/zinc/62/11/07/556621107.db2.gz HEQTYGDOUJKCIL-CYWQWNIESA-N 0 0 435.520 3.797 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OCC)c2)cc1 ZINC000016734351 556632735 /nfs/dbraw/zinc/63/27/35/556632735.db2.gz ATMNDDBDJHJIKO-QFIPXVFZSA-N 0 0 437.492 3.875 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000016807807 556644687 /nfs/dbraw/zinc/64/46/87/556644687.db2.gz VDZOGMQZFIKJQK-BLVKFPJESA-N 0 0 434.473 3.955 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000016807809 556644732 /nfs/dbraw/zinc/64/47/32/556644732.db2.gz VDZOGMQZFIKJQK-BUXKBTBVSA-N 0 0 434.473 3.955 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H]3C=Cc4cc(Cl)ccc4N3[C@@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000248136051 556668960 /nfs/dbraw/zinc/66/89/60/556668960.db2.gz MXSBLONLZBEEEB-CLAROIROSA-N 0 0 448.906 3.603 50 30 IHEARN CC1(C)Cc2c(C#N)c(NC(=O)C(=O)N3CCC(Cc4ccccc4)CC3)sc2CO1 ZINC000013592854 556700478 /nfs/dbraw/zinc/70/04/78/556700478.db2.gz COMPFKHBGLIBKF-UHFFFAOYSA-N 0 0 437.565 3.891 50 30 IHEARN O=S(=O)(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1 ZINC000003186676 556804104 /nfs/dbraw/zinc/80/41/04/556804104.db2.gz AUPBGTHXQXUXTF-QOCHGBHMSA-N 0 0 428.311 3.842 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000019634128 556833976 /nfs/dbraw/zinc/83/39/76/556833976.db2.gz XQJVZSCLIRUUCJ-UQIDSAAFSA-N 0 0 441.524 3.652 50 30 IHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O ZINC000097954673 556850550 /nfs/dbraw/zinc/85/05/50/556850550.db2.gz BBGWZYSZWVTYMO-UHFFFAOYSA-N 0 0 439.560 3.808 50 30 IHEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000019781554 556913521 /nfs/dbraw/zinc/91/35/21/556913521.db2.gz QXIVPGCTJBOJNY-OAQYLSRUSA-N 0 0 427.497 3.863 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Br)c1 ZINC000019804874 556917979 /nfs/dbraw/zinc/91/79/79/556917979.db2.gz GEAXELSUXLTGEK-KRWDZBQOSA-N 0 0 426.266 3.896 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019882676 556937654 /nfs/dbraw/zinc/93/76/54/556937654.db2.gz JGQPRYINIBCEGR-NRFANRHFSA-N 0 0 440.927 3.559 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020191313 556996341 /nfs/dbraw/zinc/99/63/41/556996341.db2.gz VCYXYLKQPVBDTA-DVVDWPMLSA-N 0 0 446.547 3.695 50 30 IHEARN COc1cc(NC(=O)[C@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc(OC)c1 ZINC000010711665 557020405 /nfs/dbraw/zinc/02/04/05/557020405.db2.gz QBRJTSGMTDBRBY-LBPRGKRZSA-N 0 0 441.509 3.754 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Cl)c2C)c1 ZINC000046129991 557039579 /nfs/dbraw/zinc/03/95/79/557039579.db2.gz TYRFGUPZMHNJSY-GOSISDBHSA-N 0 0 428.920 3.984 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000046129759 557039594 /nfs/dbraw/zinc/03/95/94/557039594.db2.gz HQFAYYYMNPZGNO-IBGZPJMESA-N 0 0 441.528 3.706 50 30 IHEARN Cc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCOCC1 ZINC000046133606 557040459 /nfs/dbraw/zinc/04/04/59/557040459.db2.gz FWEDEJVQUDIVAG-UHFFFAOYSA-N 0 0 434.462 3.544 50 30 IHEARN Cc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)c1 ZINC000046134147 557040749 /nfs/dbraw/zinc/04/07/49/557040749.db2.gz ALTCYIBXMDPXAY-UHFFFAOYSA-N 0 0 434.462 3.544 50 30 IHEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(F)(F)F)c2)c1 ZINC000046140711 557041948 /nfs/dbraw/zinc/04/19/48/557041948.db2.gz BRDBOBJXQXZSQO-UHFFFAOYSA-N 0 0 434.462 3.544 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046132300 557042425 /nfs/dbraw/zinc/04/24/25/557042425.db2.gz WMFIDJKFVZWACB-LJQANCHMSA-N 0 0 438.528 3.647 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000017251024 557042671 /nfs/dbraw/zinc/04/26/71/557042671.db2.gz VUSUVUMIZPQJCG-NRFANRHFSA-N 0 0 425.481 3.707 50 30 IHEARN C=CCn1c(SCc2nc(-c3ccc(C)cc3)no2)nc2cc3c(cc2c1=O)OCO3 ZINC000033279716 557062558 /nfs/dbraw/zinc/06/25/58/557062558.db2.gz HTTCOIFDACRSEW-UHFFFAOYSA-N 0 0 434.477 3.962 50 30 IHEARN Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000033315009 557098966 /nfs/dbraw/zinc/09/89/66/557098966.db2.gz UOHZAZGVHPPPOJ-VQTJNVASSA-N 0 0 443.594 3.860 50 30 IHEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)sc1Cl ZINC000100875474 557197311 /nfs/dbraw/zinc/19/73/11/557197311.db2.gz AUPOVMAQWCMENI-MNDPQUGUSA-N 0 0 445.374 3.849 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000018198732 557250241 /nfs/dbraw/zinc/25/02/41/557250241.db2.gz OAFBCKAQXNVQFU-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@H](COC)C1 ZINC000101434151 557285438 /nfs/dbraw/zinc/28/54/38/557285438.db2.gz NOCUESQMHUOVFP-LEWJYISDSA-N 0 0 439.641 3.543 50 30 IHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000002861462 557312709 /nfs/dbraw/zinc/31/27/09/557312709.db2.gz AAJMWNFIKWETCA-GOSISDBHSA-N 0 0 449.580 3.672 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000102369148 557318743 /nfs/dbraw/zinc/31/87/43/557318743.db2.gz UFFPDFRDEVYARD-MOBKVPTQSA-N 0 0 446.507 3.577 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102514088 557350367 /nfs/dbraw/zinc/35/03/67/557350367.db2.gz KBLQTGOWTKPALF-HOGKFDNTSA-N 0 0 446.434 3.614 50 30 IHEARN C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000023402714 557352866 /nfs/dbraw/zinc/35/28/66/557352866.db2.gz QZCRDTFPBKPAHZ-AREMUKBSSA-N 0 0 439.471 3.964 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000102674063 557363169 /nfs/dbraw/zinc/36/31/69/557363169.db2.gz ISLHRHZWFSGYIO-YMYHBSLRSA-N 0 0 448.997 3.964 50 30 IHEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2)nc1C ZINC000102725566 557369588 /nfs/dbraw/zinc/36/95/88/557369588.db2.gz NBUBRDFIBOXNLY-IBOXJLQUSA-N 0 0 438.461 3.766 50 30 IHEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)oc21 ZINC000102746610 557378571 /nfs/dbraw/zinc/37/85/71/557378571.db2.gz QKQULEKNHYAJMT-MRJHHRETSA-N 0 0 441.443 3.853 50 30 IHEARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1 ZINC000102760046 557384143 /nfs/dbraw/zinc/38/41/43/557384143.db2.gz HKOMONGSAWTIIM-DNVJHFABSA-N 0 0 425.444 3.618 50 30 IHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102762742 557385471 /nfs/dbraw/zinc/38/54/71/557385471.db2.gz GMUJGWHJIQSGGT-FDFHNCONSA-N 0 0 440.415 3.518 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1 ZINC000102797524 557389029 /nfs/dbraw/zinc/38/90/29/557389029.db2.gz PEBUXAYZBYXJFN-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000102800936 557390666 /nfs/dbraw/zinc/39/06/66/557390666.db2.gz NFBPXBBRECBDCM-JBCNATCCSA-N 0 0 425.481 3.934 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102875721 557397113 /nfs/dbraw/zinc/39/71/13/557397113.db2.gz RRQTXOGHQAIERC-BCTIHFFESA-N 0 0 442.855 3.849 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102861770 557402273 /nfs/dbraw/zinc/40/22/73/557402273.db2.gz QOPRZJNDNDYWJA-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1OC ZINC000102862419 557402970 /nfs/dbraw/zinc/40/29/70/557402970.db2.gz FAGYAXKVTLWJOP-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102864391 557403968 /nfs/dbraw/zinc/40/39/68/557403968.db2.gz HHIKAYGNGPWCDI-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102866192 557404323 /nfs/dbraw/zinc/40/43/23/557404323.db2.gz CURLYDSYIUTRAQ-NHFXJNLRSA-N 0 0 431.404 3.625 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccncc2)cc1 ZINC000102893362 557405865 /nfs/dbraw/zinc/40/58/65/557405865.db2.gz FTIQVYCKIDGPRW-HOGKFDNTSA-N 0 0 437.540 3.634 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccncc1 ZINC000102886603 557409473 /nfs/dbraw/zinc/40/94/73/557409473.db2.gz FBJUASGXJXIHBF-AYWGPLOBSA-N 0 0 444.487 3.729 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102925961 557410101 /nfs/dbraw/zinc/41/01/01/557410101.db2.gz VAUSENIJFDAUTF-CEKHLOFYSA-N 0 0 427.884 3.949 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102931684 557412771 /nfs/dbraw/zinc/41/27/71/557412771.db2.gz AGZLUNSGJXDRKK-MOBKVPTQSA-N 0 0 431.492 3.712 50 30 IHEARN N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000105779975 557510810 /nfs/dbraw/zinc/51/08/10/557510810.db2.gz SHYOBVQJOSTMBB-NSISKUIASA-N 0 0 445.288 3.970 50 30 IHEARN C=CCn1c2ccccc2nc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000012046206 557525398 /nfs/dbraw/zinc/52/53/98/557525398.db2.gz KJQJYVPKZSGHOZ-GOSISDBHSA-N 0 0 441.578 3.535 50 30 IHEARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000003392951 557526984 /nfs/dbraw/zinc/52/69/84/557526984.db2.gz NAIMMYRZWGHDCT-DWFNGTSHSA-N 0 0 434.536 3.865 50 30 IHEARN CCOc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2ccncc2)cc1 ZINC000045939537 557548303 /nfs/dbraw/zinc/54/83/03/557548303.db2.gz PBUFPIBGYSJDOK-UHFFFAOYSA-N 0 0 434.496 3.896 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000229937317 557834226 /nfs/dbraw/zinc/83/42/26/557834226.db2.gz YDPREGGQZUTJRB-YEEBJNCVSA-N 0 0 441.524 3.650 50 30 IHEARN Cc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(Cc2ccccc2)c1=O ZINC000034694316 557848819 /nfs/dbraw/zinc/84/88/19/557848819.db2.gz XZZCEBQBHUMFCC-UHFFFAOYSA-N 0 0 447.498 3.626 50 30 IHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC2=NCCS2)ccc1Cl ZINC000002650433 562929210 /nfs/dbraw/zinc/92/92/10/562929210.db2.gz XCKSSJGXLRLNAQ-UHFFFAOYSA-N 0 0 435.958 3.554 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O ZINC000003448942 562936051 /nfs/dbraw/zinc/93/60/51/562936051.db2.gz KPFCCXJYQUFGRV-UHFFFAOYSA-N 0 0 443.550 3.726 50 30 IHEARN N#Cc1ccccc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000008626946 562960087 /nfs/dbraw/zinc/96/00/87/562960087.db2.gz CHCKMCQMVVJIJQ-UHFFFAOYSA-N 0 0 444.438 3.998 50 30 IHEARN CCOC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000009638312 562974668 /nfs/dbraw/zinc/97/46/68/562974668.db2.gz RHMILIMCFBZKTF-UHFFFAOYSA-N 0 0 438.443 3.968 50 30 IHEARN C=CCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1 ZINC000013471550 562987871 /nfs/dbraw/zinc/98/78/71/562987871.db2.gz JDAHFFDYJBXFPI-FCQUAONHSA-N 0 0 441.578 3.656 50 30 IHEARN Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000015904615 563018355 /nfs/dbraw/zinc/01/83/55/563018355.db2.gz XSOLTXOBGUWARN-UHFFFAOYSA-N 0 0 443.569 3.962 50 30 IHEARN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000001124797 568661309 /nfs/dbraw/zinc/66/13/09/568661309.db2.gz VNUKCDMZOASYJE-UHFFFAOYSA-N 0 0 436.533 3.616 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C ZINC000257356984 568731607 /nfs/dbraw/zinc/73/16/07/568731607.db2.gz LLGOOEUGJKRNNG-MWHFROCSSA-N 0 0 428.525 3.873 50 30 IHEARN CN(C)C(=O)c1ccc2oc(CN3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2c1 ZINC000082097303 568735845 /nfs/dbraw/zinc/73/58/45/568735845.db2.gz QTZPMVVETQNAEO-UHFFFAOYSA-N 0 0 441.919 3.546 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000019137952 568745152 /nfs/dbraw/zinc/74/51/52/568745152.db2.gz WYBBNPHRUYSCJZ-QFIPXVFZSA-N 0 0 430.460 3.883 50 30 IHEARN Cc1nc(C(=O)N[C@@](C)(C#N)COc2ccc(F)c(F)c2)nn1-c1ccc(Cl)cc1 ZINC000084280457 568796731 /nfs/dbraw/zinc/79/67/31/568796731.db2.gz OMNJYKBQKGHJBX-FQEVSTJZSA-N 0 0 431.830 3.598 50 30 IHEARN C#CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000003769622 568803607 /nfs/dbraw/zinc/80/36/07/568803607.db2.gz PBRXJIPEIGDLFR-VXLYETTFSA-N 0 0 425.487 3.842 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000009478788 568818978 /nfs/dbraw/zinc/81/89/78/568818978.db2.gz HSSJJBSNXKUCBG-UHFFFAOYSA-N 0 0 440.525 3.791 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000012062074 568821325 /nfs/dbraw/zinc/82/13/25/568821325.db2.gz ZKRHTENMWJSFNM-LJQANCHMSA-N 0 0 444.535 3.766 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(Cl)cc4C=C[C@@H]3[C@H]2C1=O ZINC000013721171 568824143 /nfs/dbraw/zinc/82/41/43/568824143.db2.gz MXSBLONLZBEEEB-YSFYHYPLSA-N 0 0 448.906 3.603 50 30 IHEARN C=C(C)Cn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccncc1 ZINC000016788593 568830232 /nfs/dbraw/zinc/83/02/32/568830232.db2.gz OEVPYUXWRABFAJ-UHFFFAOYSA-N 0 0 425.514 3.664 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000001113288 568833560 /nfs/dbraw/zinc/83/35/60/568833560.db2.gz SFNJERMGNLSFRH-UHFFFAOYSA-N 0 0 439.497 3.991 50 30 IHEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccccc1Br ZINC000002194714 568834712 /nfs/dbraw/zinc/83/47/12/568834712.db2.gz VVTMAIBGLWWPKW-UHFFFAOYSA-N 0 0 430.283 3.847 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000001133124 568836622 /nfs/dbraw/zinc/83/66/22/568836622.db2.gz ZRYSVVJPRRJINR-LAUBAEHRSA-N 0 0 425.456 3.982 50 30 IHEARN COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001010077 568838182 /nfs/dbraw/zinc/83/81/82/568838182.db2.gz HFJTWOKRPYXTLB-QFIPXVFZSA-N 0 0 449.507 3.714 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(Cl)cc2C)NCc2ccccn2)cc1 ZINC000015828063 568841029 /nfs/dbraw/zinc/84/10/29/568841029.db2.gz QDOIMCDNSGQIPU-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000254877137 568843970 /nfs/dbraw/zinc/84/39/70/568843970.db2.gz DTAHVNJOQVGRGJ-GVOGGBJJSA-N 0 0 432.557 3.744 50 30 IHEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(F)c2)nnc1-c1ccoc1C ZINC000023273573 568859470 /nfs/dbraw/zinc/85/94/70/568859470.db2.gz LLOQUSCXTQOLKW-UHFFFAOYSA-N 0 0 430.505 3.931 50 30 IHEARN C=CCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1nc2c(s1)CCCC2 ZINC000015968776 568861554 /nfs/dbraw/zinc/86/15/54/568861554.db2.gz BGCIIWOJOTYHBG-UHFFFAOYSA-N 0 0 428.514 3.600 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 ZINC000006445170 568907269 /nfs/dbraw/zinc/90/72/69/568907269.db2.gz ZSNLPLWDZPKHME-FQEVSTJZSA-N 0 0 433.395 3.907 50 30 IHEARN C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2ccccc2c1 ZINC000016487641 568914844 /nfs/dbraw/zinc/91/48/44/568914844.db2.gz LREQHVHULPPGNZ-GOSISDBHSA-N 0 0 447.560 3.990 50 30 IHEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000001870536 568917268 /nfs/dbraw/zinc/91/72/68/568917268.db2.gz VFUQIYKEAGPVBL-DHRITJCHSA-N 0 0 443.467 3.630 50 30 IHEARN CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253369775 568920063 /nfs/dbraw/zinc/92/00/63/568920063.db2.gz IASNEQDWRXBECK-XYUURSIWSA-N 0 0 430.541 3.952 50 30 biogenic IHEARN COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc43)CC2)c1 ZINC000064473567 568930551 /nfs/dbraw/zinc/93/05/51/568930551.db2.gz FIEFJGGRBFQTQA-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=O)NC(C)C ZINC000036042851 568944184 /nfs/dbraw/zinc/94/41/84/568944184.db2.gz BELMZOYMDDWXJN-UHFFFAOYSA-N 0 0 436.553 3.683 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)CC ZINC000169680168 568990774 /nfs/dbraw/zinc/99/07/74/568990774.db2.gz SUVIHMKFFZCIQS-SIKLNZKXSA-N 0 0 428.598 3.820 50 30 IHEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(-c3ccccc3)[nH]2)cc1C(F)(F)F ZINC000089851314 569166176 /nfs/dbraw/zinc/16/61/76/569166176.db2.gz KBBODHPLXNNNRV-QGZVFWFLSA-N 0 0 447.442 3.888 50 30 IHEARN O=C1CN(/N=C/c2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccccc3)N12 ZINC000002104140 569180180 /nfs/dbraw/zinc/18/01/80/569180180.db2.gz RPTRLRALCMUVPZ-GXHGDKLXSA-N 0 0 434.499 3.887 50 30 biogenic IHEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 ZINC000002521704 569185745 /nfs/dbraw/zinc/18/57/45/569185745.db2.gz JZLSGFRXPBVJPK-FOEFPTFZSA-N 0 0 432.343 3.886 50 30 IHEARN COC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002201876 569192527 /nfs/dbraw/zinc/19/25/27/569192527.db2.gz ADPRUCOIGZMBHQ-HAVVHWLPSA-N 0 0 431.905 3.835 50 30 IHEARN COCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1 ZINC000252591614 569192561 /nfs/dbraw/zinc/19/25/61/569192561.db2.gz BBIOQFNFIHIGCL-LIKMOULWSA-N 0 0 441.528 3.913 50 30 IHEARN Cc1cc(C)n(-c2nc(N=NCc3ccc4c(c3)OCO4)nc(Nc3ccc(C)cc3)n2)n1 ZINC000252606345 569194511 /nfs/dbraw/zinc/19/45/11/569194511.db2.gz GROADNWJUIWKQA-UHFFFAOYSA-N 0 0 442.483 3.901 50 30 IHEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)C[C@H]1COc2ccccc2O1 ZINC000037477394 569197469 /nfs/dbraw/zinc/19/74/69/569197469.db2.gz CMUKOSAVMJJHKK-CVEARBPZSA-N 0 0 425.554 3.845 50 30 IHEARN CCO[C@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1 ZINC000252617264 569197669 /nfs/dbraw/zinc/19/76/69/569197669.db2.gz KPMVTEIRVTYPFF-SYAWQDNLSA-N 0 0 428.525 3.538 50 30 IHEARN COc1ccc(S(=O)(=O)NN=C(C)c2ccc(NC(=O)c3ccccc3C)cc2)cc1 ZINC000252628792 569203804 /nfs/dbraw/zinc/20/38/04/569203804.db2.gz SXYRVODQVHLPOQ-UHFFFAOYSA-N 0 0 437.521 3.958 50 30 IHEARN CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc(F)ccc1F ZINC000195529505 569204235 /nfs/dbraw/zinc/20/42/35/569204235.db2.gz XZDRWZGSRKFBCX-HVETUWLQSA-N 0 0 428.435 3.745 50 30 IHEARN Cc1nn(-c2ccccc2)c2c1C(=O)C(=NNS(=O)(=O)c1ccc(C)cc1)C(C)(C)C2 ZINC000252641807 569209487 /nfs/dbraw/zinc/20/94/87/569209487.db2.gz ZFWSQEYWSDOVAM-UHFFFAOYSA-N 0 0 436.537 3.589 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1 ZINC000252672038 569209991 /nfs/dbraw/zinc/20/99/91/569209991.db2.gz OZNYPHVUKLPWKD-UHFFFAOYSA-N 0 0 431.883 3.634 50 30 IHEARN CCCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21 ZINC000002249428 569214863 /nfs/dbraw/zinc/21/48/63/569214863.db2.gz HLYHOIOXUOJIIA-VULFUBBASA-N 0 0 445.483 3.877 50 30 IHEARN COc1cc(/C=N/n2c(C)nc3c4cc(Br)ccc4[nH]c3c2=O)ccc1O ZINC000002258748 569215462 /nfs/dbraw/zinc/21/54/62/569215462.db2.gz QBTUMTQDWOWMND-ZVBGSRNCSA-N 0 0 427.258 3.545 50 30 IHEARN C=CCc1ccccc1OCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000027528308 569263604 /nfs/dbraw/zinc/26/36/04/569263604.db2.gz FPILBEXUMZVAQH-UHFFFAOYSA-N 0 0 438.505 3.636 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000027533116 569266923 /nfs/dbraw/zinc/26/69/23/569266923.db2.gz FRDXYEWDGOALOZ-ZHRRBRCNSA-N 0 0 449.503 3.952 50 30 IHEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000009328252 569295518 /nfs/dbraw/zinc/29/55/18/569295518.db2.gz FZZNAXBWCSVHST-CQSZACIVSA-N 0 0 437.500 3.775 50 30 IHEARN CC(C)n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009328367 569295530 /nfs/dbraw/zinc/29/55/30/569295530.db2.gz RUDDXXWYXKZMHY-UHFFFAOYSA-N 0 0 437.500 3.775 50 30 IHEARN O=c1c2ccccc2ncn1CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000011859691 569303108 /nfs/dbraw/zinc/30/31/08/569303108.db2.gz DTYUBGNTMSEFOQ-QQTULTPQSA-N 0 0 444.407 3.729 50 30 IHEARN N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 ZINC000013096013 569309385 /nfs/dbraw/zinc/30/93/85/569309385.db2.gz JDRDDYFJYKKIJN-UHFFFAOYSA-N 0 0 431.517 3.650 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@]12C ZINC000070665956 569315227 /nfs/dbraw/zinc/31/52/27/569315227.db2.gz VWUYCCFTZNMQOR-NGZDETNVSA-N 0 0 444.499 3.597 50 30 biogenic IHEARN O=C(NCCc1ccc2n[nH]cc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000328592033 569317216 /nfs/dbraw/zinc/31/72/16/569317216.db2.gz PWSXGRWQDJLABV-UHFFFAOYSA-N 0 0 446.960 3.938 50 30 IHEARN COC(=O)[C@H](NCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc2c(c1)CCO2 ZINC000328593489 569317421 /nfs/dbraw/zinc/31/74/21/569317421.db2.gz BBVPYFSWGCPTON-OAQYLSRUSA-N 0 0 439.537 3.915 50 30 IHEARN C=CCn1c(=O)[nH]nc1SCc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1 ZINC000079106728 569325894 /nfs/dbraw/zinc/32/58/94/569325894.db2.gz YNSQSGFOEQFLSS-UHFFFAOYSA-N 0 0 431.930 3.668 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)c1 ZINC000020308990 569359543 /nfs/dbraw/zinc/35/95/43/569359543.db2.gz OJZWNBOWFFWEIZ-FQEVSTJZSA-N 0 0 444.915 3.584 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3[O-])=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309362 569359627 /nfs/dbraw/zinc/35/96/27/569359627.db2.gz NEAGWKQVPJHFAI-JOCHJYFZSA-N 0 0 446.503 3.694 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1cc(Cl)ccc1OC)C2 ZINC000096309631 569392324 /nfs/dbraw/zinc/39/23/24/569392324.db2.gz FWNZGSJOTIFOHV-QHCPKHFHSA-N 0 0 442.947 3.906 50 30 biogenic IHEARN C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 ZINC000002625547 569411639 /nfs/dbraw/zinc/41/16/39/569411639.db2.gz VBUBKDUCPQQRAO-UHFFFAOYSA-N 0 0 442.928 3.922 50 30 IHEARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1 ZINC000002657941 569415660 /nfs/dbraw/zinc/41/56/60/569415660.db2.gz IFORVODMNKOWFU-UHFFFAOYSA-N 0 0 427.460 3.571 50 30 IHEARN CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)c2c([nH]nc2OC(C)(C)C)C[C@@]1(C)O ZINC000226760151 569429239 /nfs/dbraw/zinc/42/92/39/569429239.db2.gz QAVITJVFLRRINX-WVMBUTMQSA-N 0 0 425.529 3.856 50 30 IHEARN Cc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)n2)c(C)c1 ZINC000029573437 569431424 /nfs/dbraw/zinc/43/14/24/569431424.db2.gz WXVLZIACQDSVHW-UHFFFAOYSA-N 0 0 440.550 3.558 50 30 IHEARN C=CCn1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)sc1=S ZINC000003194442 569441489 /nfs/dbraw/zinc/44/14/89/569441489.db2.gz WNHBZIZWDXKHNR-UHFFFAOYSA-N 0 0 438.527 3.920 50 30 IHEARN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)cc1 ZINC000003239718 569442499 /nfs/dbraw/zinc/44/24/99/569442499.db2.gz YKIOKLUOBBUZAU-UHFFFAOYSA-N 0 0 436.489 3.749 50 30 IHEARN CCOC(=O)/C(C#N)=c1/cc2c3ccccc3c(=O)c3c(Br)ccc(c3-2)n1C ZINC000030721875 569447076 /nfs/dbraw/zinc/44/70/76/569447076.db2.gz ILTMMESFTIKNHI-SDXDJHTJSA-N 0 0 435.277 3.515 50 30 IHEARN COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)n(C)c2c1 ZINC000217664974 569451168 /nfs/dbraw/zinc/45/11/68/569451168.db2.gz QUTMNYSZNJEUCR-INIZCTEOSA-N 0 0 431.444 3.857 50 30 biogenic IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CCCCC4)n3N)sc2C1 ZINC000003452288 569451670 /nfs/dbraw/zinc/45/16/70/569451670.db2.gz PLMGUDNBGPMBCL-GFCCVEGCSA-N 0 0 430.603 3.828 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)NC(C)C)nc2scc(-c3cccs3)c2c1=O ZINC000003472676 569452147 /nfs/dbraw/zinc/45/21/47/569452147.db2.gz DTJFEINCTJXSHY-UHFFFAOYSA-N 0 0 448.595 3.699 50 30 IHEARN COC(=O)COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC ZINC000217845487 569454048 /nfs/dbraw/zinc/45/40/48/569454048.db2.gz DHKLBHUBWUKMDA-HNNXBMFYSA-N 0 0 438.432 3.557 50 30 biogenic IHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCCCc1nnc2ccccn21 ZINC000218455843 569458125 /nfs/dbraw/zinc/45/81/25/569458125.db2.gz XWPPSAUSMRSTBF-UHFFFAOYSA-N 0 0 444.564 3.778 50 30 IHEARN CC(=O)O[C@]1(c2ccccc2)OC(=O)C(=O)/C1=C(/C(=O)Nc1ccccc1)c1ccccc1 ZINC000008384176 569462657 /nfs/dbraw/zinc/46/26/57/569462657.db2.gz UVBCPTZRSYMIHL-CESHLQFJSA-N 0 0 441.439 3.621 50 30 IHEARN CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC#Cc3ccccc3)cc2)cc1 ZINC000008705746 569470427 /nfs/dbraw/zinc/47/04/27/569470427.db2.gz IILLYUNQPFSFQB-UHFFFAOYSA-N 0 0 434.517 3.668 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000008825543 569477386 /nfs/dbraw/zinc/47/73/86/569477386.db2.gz IENUKGSCRUCRMI-UHFFFAOYSA-N 0 0 432.354 3.527 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008837072 569478194 /nfs/dbraw/zinc/47/81/94/569478194.db2.gz KIXGQGCVZYVNDG-OAQYLSRUSA-N 0 0 445.431 3.777 50 30 IHEARN O=[N+]([O-])c1cccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c1 ZINC000008871992 569480865 /nfs/dbraw/zinc/48/08/65/569480865.db2.gz QEPFBRIVUUQDNO-HAVVHWLPSA-N 0 0 438.536 3.987 50 30 IHEARN C#CCN1C(=O)[C@](O)(CC(=O)C=CC=Cc2ccccc2)c2cc(Br)ccc21 ZINC000008920929 569486792 /nfs/dbraw/zinc/48/67/92/569486792.db2.gz HBTYZSWKAYJNKB-ZAIKQZBSSA-N 0 0 436.305 3.845 50 30 IHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1 ZINC000008951530 569489858 /nfs/dbraw/zinc/48/98/58/569489858.db2.gz VHZTYJKRTZNELN-NRFANRHFSA-N 0 0 435.480 3.852 50 30 IHEARN Fc1cnc(N=NCc2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1 ZINC000008955349 569490141 /nfs/dbraw/zinc/49/01/41/569490141.db2.gz KNAVMZLTCICDAB-KSEXSDGBSA-N 0 0 446.280 3.921 50 30 IHEARN C=CCN1c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OCC(C)(C)C1=O ZINC000008958710 569490224 /nfs/dbraw/zinc/49/02/24/569490224.db2.gz LNZSWKMMGLRFTK-UHFFFAOYSA-N 0 0 440.496 3.902 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000009042819 569497756 /nfs/dbraw/zinc/49/77/56/569497756.db2.gz NGCRBTUVLIGGAZ-WOOAAIBNSA-N 0 0 446.956 3.546 50 30 IHEARN Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040288045 569498425 /nfs/dbraw/zinc/49/84/25/569498425.db2.gz TUAIEFURZKRWHB-UHFFFAOYSA-N 0 0 426.498 3.930 50 30 IHEARN CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@H]2CCCO2)[C@H]1c1cc(F)ccc1F ZINC000245225550 569499557 /nfs/dbraw/zinc/49/95/57/569499557.db2.gz XZDRWZGSRKFBCX-XGRCMKMKSA-N 0 0 428.435 3.745 50 30 IHEARN CN(CCC#N)C(=O)COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc21 ZINC000009077081 569500370 /nfs/dbraw/zinc/50/03/70/569500370.db2.gz JWRSUXXSBKXVEW-UHFFFAOYSA-N 0 0 429.476 3.550 50 30 IHEARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3n2CCC#N)c1 ZINC000009126469 569504928 /nfs/dbraw/zinc/50/49/28/569504928.db2.gz GLFKMFIJCOGPLG-UHFFFAOYSA-N 0 0 448.957 3.738 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2OC)n1CC ZINC000009127833 569505251 /nfs/dbraw/zinc/50/52/51/569505251.db2.gz LWXUOAMULCPDSH-UHFFFAOYSA-N 0 0 443.554 3.958 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000009158428 569508515 /nfs/dbraw/zinc/50/85/15/569508515.db2.gz AVFMJRLESYETTR-SGWCAAJKSA-N 0 0 429.455 3.591 50 30 IHEARN COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000009170127 569509261 /nfs/dbraw/zinc/50/92/61/569509261.db2.gz RLEMUQARWIBVNB-NRFANRHFSA-N 0 0 444.535 3.886 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009187578 569510390 /nfs/dbraw/zinc/51/03/90/569510390.db2.gz UXBKAOGNPHEWLN-IVZQSRNASA-N 0 0 432.480 3.720 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009187849 569510451 /nfs/dbraw/zinc/51/04/51/569510451.db2.gz CZDYLJDXGCWRDW-BZHIBMDNSA-N 0 0 434.970 3.574 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009233549 569513881 /nfs/dbraw/zinc/51/38/81/569513881.db2.gz UWBZXVYDKZKMGC-ZSBAHVMLSA-N 0 0 430.551 3.736 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5ccccn5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000009253224 569516183 /nfs/dbraw/zinc/51/61/83/569516183.db2.gz CHHNOWWYWUEGOP-LJQANCHMSA-N 0 0 425.448 3.726 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc3nc(C)cc(C)n32)c1C#N ZINC000009254687 569516440 /nfs/dbraw/zinc/51/64/40/569516440.db2.gz VOKQUEQJLDYOGI-UHFFFAOYSA-N 0 0 445.552 3.810 50 30 IHEARN C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1 ZINC000009304056 569521134 /nfs/dbraw/zinc/52/11/34/569521134.db2.gz JFGJKMQYZHXMNH-ZDUSSCGKSA-N 0 0 430.559 3.631 50 30 IHEARN CC(=O)NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000009307126 569521394 /nfs/dbraw/zinc/52/13/94/569521394.db2.gz NWYSNWZECNAYIB-UHFFFAOYSA-N 0 0 432.501 3.579 50 30 IHEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309690 569521621 /nfs/dbraw/zinc/52/16/21/569521621.db2.gz TYQITRANSBZZRH-OEPKORKXSA-N 0 0 440.896 3.760 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009350140 569524794 /nfs/dbraw/zinc/52/47/94/569524794.db2.gz VXPWAKMZZHVGGY-HXUWFJFHSA-N 0 0 432.432 3.861 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009362793 569525881 /nfs/dbraw/zinc/52/58/81/569525881.db2.gz NMPQEOCFJMKILO-SFHVURJKSA-N 0 0 425.397 3.881 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000009514812 569543284 /nfs/dbraw/zinc/54/32/84/569543284.db2.gz NJMHUSWJUZYWTC-UHFFFAOYSA-N 0 0 445.500 3.948 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1 ZINC000009579522 569548523 /nfs/dbraw/zinc/54/85/23/569548523.db2.gz YWZBRPZTAXFMNF-FXGXAGHBSA-N 0 0 430.954 3.661 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009580568 569548802 /nfs/dbraw/zinc/54/88/02/569548802.db2.gz ZZYWQFAJLMKJLL-MFHOCOOASA-N 0 0 444.578 3.523 50 30 IHEARN C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000009633510 569554301 /nfs/dbraw/zinc/55/43/01/569554301.db2.gz HUAKJQKHIIWEJU-LBPRGKRZSA-N 0 0 443.431 3.909 50 30 IHEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(F)cc2)n(C)c1=O ZINC000009713355 569562620 /nfs/dbraw/zinc/56/26/20/569562620.db2.gz NQUAHIFTILCVGK-UHFFFAOYSA-N 0 0 429.455 3.521 50 30 IHEARN C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727943 569564036 /nfs/dbraw/zinc/56/40/36/569564036.db2.gz VJJYUQFNDOOUAR-LBPRGKRZSA-N 0 0 440.554 3.689 50 30 IHEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000009730207 569564396 /nfs/dbraw/zinc/56/43/96/569564396.db2.gz HTWXZGBXPMPRGH-UHFFFAOYSA-N 0 0 441.586 3.919 50 30 IHEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(OC)cc2)=C(C(C)=O)S3)cc1 ZINC000009737586 569564788 /nfs/dbraw/zinc/56/47/88/569564788.db2.gz DMKYRANZAONSAB-UHFFFAOYSA-N 0 0 436.493 3.510 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c1C#N ZINC000009834427 569570582 /nfs/dbraw/zinc/57/05/82/569570582.db2.gz RPLDEEALTCXHPM-UHFFFAOYSA-N 0 0 447.524 3.633 50 30 IHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1[C@H]1COc2ccccc2O1 ZINC000009959761 569575225 /nfs/dbraw/zinc/57/52/25/569575225.db2.gz LPFJHGCCBPYUMV-LJQANCHMSA-N 0 0 447.520 3.585 50 30 IHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(C3CC3)n2C)c1C#N ZINC000009991664 569576915 /nfs/dbraw/zinc/57/69/15/569576915.db2.gz UGSXVXWJFUITMI-UHFFFAOYSA-N 0 0 438.532 3.901 50 30 IHEARN N#CCn1c(CSc2nnc(C3CC3)n2Cc2ccccc2)nc2ccccc2c1=O ZINC000010109575 569577922 /nfs/dbraw/zinc/57/79/22/569577922.db2.gz DYQSLCQGJJOFIH-UHFFFAOYSA-N 0 0 428.521 3.730 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C1 ZINC000010186808 569578484 /nfs/dbraw/zinc/57/84/84/569578484.db2.gz POPQPJYKSKPHOD-ZDUSSCGKSA-N 0 0 449.623 3.845 50 30 IHEARN Cc1cc(NC(=O)[C@H](OC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)C(C)C)no1 ZINC000328592445 569583996 /nfs/dbraw/zinc/58/39/96/569583996.db2.gz KZGRDOUIPAWVCK-NHCUHLMSSA-N 0 0 435.480 4.235 50 30 IHEARN O=C(NCCCNc1ncnc2ccc([N+](=O)[O-])cc21)[C@@H]1C[C@H]1c1ccc(F)cc1F ZINC000328591401 569584259 /nfs/dbraw/zinc/58/42/59/569584259.db2.gz DPWDKIZMHMLQMN-JKSUJKDBSA-N 0 0 427.411 4.378 50 30 IHEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Cl ZINC000006228100 518314576 /nfs/dbraw/zinc/31/45/76/518314576.db2.gz BTKFEBFMBMMLRM-GMROUXNLSA-N 0 0 428.293 3.993 50 30 IHEARN C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1Cl ZINC000002179308 518317893 /nfs/dbraw/zinc/31/78/93/518317893.db2.gz OJFPSMBTSAXJSN-INIZCTEOSA-N 0 0 436.291 3.860 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)cc1 ZINC000046017156 518327723 /nfs/dbraw/zinc/32/77/23/518327723.db2.gz YSJXZODTRISYOT-FQEVSTJZSA-N 0 0 445.544 3.867 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)NCCC ZINC000096294808 518748348 /nfs/dbraw/zinc/74/83/48/518748348.db2.gz YIZPNZYRGUMVHL-FQEVSTJZSA-N 0 0 445.560 4.000 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)CC ZINC000036117508 518753740 /nfs/dbraw/zinc/75/37/40/518753740.db2.gz XIAGCZXCHMHIHP-HXUWFJFHSA-N 0 0 428.554 3.686 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)NC(C)C ZINC000036122757 518754460 /nfs/dbraw/zinc/75/44/60/518754460.db2.gz WCMLJHCDVJDEJR-HXUWFJFHSA-N 0 0 427.570 3.859 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000012062061 518764704 /nfs/dbraw/zinc/76/47/04/518764704.db2.gz MSPBZKNWRPJWSL-IBGZPJMESA-N 0 0 444.535 3.766 50 30 IHEARN C=CCN(CC=C)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1 ZINC000023882470 518773509 /nfs/dbraw/zinc/77/35/09/518773509.db2.gz NSBHODQJVBWAKT-UHFFFAOYSA-N 0 0 443.555 3.624 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1Cc1ccccc1)C(C)=O ZINC000036040370 518794768 /nfs/dbraw/zinc/79/47/68/518794768.db2.gz PAIRJHBRDJFVPF-UHFFFAOYSA-N 0 0 437.565 3.748 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=O)C1CC1 ZINC000036039832 518795090 /nfs/dbraw/zinc/79/50/90/518795090.db2.gz BTEYOQAIDNALQG-UHFFFAOYSA-N 0 0 429.586 3.746 50 30 IHEARN C=CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1 ZINC000013352061 518884796 /nfs/dbraw/zinc/88/47/96/518884796.db2.gz FAUWDOCTFONEQN-UHFFFAOYSA-N 0 0 425.916 3.747 50 30 IHEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Sc3nccn3C)cc2C)c1 ZINC000058190959 518957576 /nfs/dbraw/zinc/95/75/76/518957576.db2.gz CAJPXPRXSVTCLI-UHFFFAOYSA-N 0 0 442.566 3.596 50 30 IHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923917 518971828 /nfs/dbraw/zinc/97/18/28/518971828.db2.gz PLVIGTHZDDHBIJ-FQEVSTJZSA-N 0 0 446.525 3.855 50 30 IHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000012140166 518971888 /nfs/dbraw/zinc/97/18/88/518971888.db2.gz CQWMOSMLUPJURU-NRFANRHFSA-N 0 0 442.512 3.935 50 30 IHEARN C=CCOc1ccc(/C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC ZINC000096315667 519016420 /nfs/dbraw/zinc/01/64/20/519016420.db2.gz HEDHIMNPBZBQPK-QYQIINSRSA-N 0 0 434.536 3.623 50 30 IHEARN C=CCOc1cccc2c1cc(C(=O)N1CCN(C(C)=O)CC1)n2Cc1ccccc1C ZINC000035564853 519063710 /nfs/dbraw/zinc/06/37/10/519063710.db2.gz GAQDZEJWLNWAQQ-UHFFFAOYSA-N 0 0 431.536 3.867 50 30 IHEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(=O)c2ccco2)CC1 ZINC000001467944 519121039 /nfs/dbraw/zinc/12/10/39/519121039.db2.gz IDAQTSCACHFUPY-UHFFFAOYSA-N 0 0 425.492 3.952 50 30 IHEARN C=CCn1c(CN(CC)C(=O)c2cccc(F)c2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031196 519179596 /nfs/dbraw/zinc/17/95/96/519179596.db2.gz UATZZHRDYLBTIY-UHFFFAOYSA-N 0 0 441.528 3.844 50 30 IHEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccoc1C ZINC000013097064 519204623 /nfs/dbraw/zinc/20/46/23/519204623.db2.gz KFSRZQZEFIXQOZ-UHFFFAOYSA-N 0 0 437.525 3.889 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc(C)c(C)c2c1=O ZINC000013685904 519219046 /nfs/dbraw/zinc/21/90/46/519219046.db2.gz KRRXGPMLKXREGJ-UHFFFAOYSA-N 0 0 430.511 3.900 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(OCC)cc2)c1C ZINC000064813544 519270254 /nfs/dbraw/zinc/27/02/54/519270254.db2.gz PQXMBGDHIKNCSW-UHFFFAOYSA-N 0 0 443.507 3.632 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cccc(Cl)c2)c1C ZINC000064813521 519270946 /nfs/dbraw/zinc/27/09/46/519270946.db2.gz TXRBBYQYCGWSPW-UHFFFAOYSA-N 0 0 433.899 3.887 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cc(C)cc(C)c2)c1C ZINC000064813584 519271071 /nfs/dbraw/zinc/27/10/71/519271071.db2.gz ZEWKHHJEBONADU-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN CC(C)c1ccc(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1 ZINC000100566710 519838361 /nfs/dbraw/zinc/83/83/61/519838361.db2.gz DCRFDHQSWQJQBT-BWAHOGKJSA-N 0 0 438.534 3.979 50 30 IHEARN CCCC/N=C(\C(=O)Nc1cc(OC)c(OC)c(OC)c1)c1ccccc1NC(C)=O ZINC000002950731 519886938 /nfs/dbraw/zinc/88/69/38/519886938.db2.gz KSFDKYMGVMYGTR-FLFQWRMESA-N 0 0 427.501 3.899 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000018128075 519972216 /nfs/dbraw/zinc/97/22/16/519972216.db2.gz ZHSRUSMLCHYICW-NRFANRHFSA-N 0 0 429.513 3.585 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)cc1 ZINC000019634043 520210914 /nfs/dbraw/zinc/21/09/14/520210914.db2.gz FRSIDGJIMUSBHC-ZKYUUJBMSA-N 0 0 441.524 3.652 50 30 IHEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)C[C@H]1COc2ccccc2O1 ZINC000012793325 520372813 /nfs/dbraw/zinc/37/28/13/520372813.db2.gz CMUKOSAVMJJHKK-HOTGVXAUSA-N 0 0 425.554 3.845 50 30 IHEARN CCOC(=O)C(=NNc1ccc([N+](=O)[O-])cc1)NCCOc1ccc(C(C)(C)C)cc1 ZINC000020076477 520397108 /nfs/dbraw/zinc/39/71/08/520397108.db2.gz BDPXCAGWIWDIEH-UHFFFAOYSA-N 0 0 428.489 3.849 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000100800330 520535255 /nfs/dbraw/zinc/53/52/55/520535255.db2.gz YUPOBWBAVNUQSK-BOPFTXTBSA-N 0 0 442.449 3.853 50 30 IHEARN CCS(=O)(=O)c1cccc(CC(=O)Nc2cc(F)c(Cl)cc2N2CCOCC2)c1 ZINC000328593688 521692513 /nfs/dbraw/zinc/69/25/13/521692513.db2.gz YOFNVYGWUJBVIZ-UHFFFAOYSA-N 0 0 440.924 3.940 50 30 IHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(O)cc1 ZINC000066091528 521705533 /nfs/dbraw/zinc/70/55/33/521705533.db2.gz TXMVULZQCHCRCP-OAQYLSRUSA-N 0 0 425.481 3.796 50 30 IHEARN COc1cc(/C=C/C(=O)OCCOc2ccc(Br)cc2)ccc1OCC#N ZINC000003352953 521934087 /nfs/dbraw/zinc/93/40/87/521934087.db2.gz AUKVUSDMJAOPBM-YCRREMRBSA-N 0 0 432.270 3.995 50 30 IHEARN COc1cc(/C=C\C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)ccc1O ZINC000033496985 521983096 /nfs/dbraw/zinc/98/30/96/521983096.db2.gz FIGCZFYJMACCBD-NTMALXAHSA-N 0 0 426.494 3.798 50 30 IHEARN COc1cc(Br)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000000696050 522023880 /nfs/dbraw/zinc/02/38/80/522023880.db2.gz BGVIGVDTTHOAER-LJQANCHMSA-N 0 0 447.354 3.985 50 30 IHEARN COC(=O)c1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738426 522165759 /nfs/dbraw/zinc/16/57/59/522165759.db2.gz WCGWATUZAVCABZ-IERDGZPVSA-N 0 0 446.463 3.844 50 30 IHEARN COc1cc(CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C2CC2)ccc1OC(F)F ZINC000012895757 522338686 /nfs/dbraw/zinc/33/86/86/522338686.db2.gz SFSGNGMDKMQVGW-UHFFFAOYSA-N 0 0 445.466 3.597 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000001422878 522884764 /nfs/dbraw/zinc/88/47/64/522884764.db2.gz NAENSSYXXUOWNC-FSPWUOQZSA-N 0 0 443.546 3.743 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1 ZINC000217604382 522885827 /nfs/dbraw/zinc/88/58/27/522885827.db2.gz PHJIJJYJMRWNHP-CWFSZBLJSA-N 0 0 437.517 3.682 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000100914869 522896900 /nfs/dbraw/zinc/89/69/00/522896900.db2.gz PRXFMTTUJTWQJI-VAMGGRTRSA-N 0 0 434.423 3.515 50 30 IHEARN COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019760610 522954092 /nfs/dbraw/zinc/95/40/92/522954092.db2.gz UGNSBCMBXJAMMP-ZHRRBRCNSA-N 0 0 441.524 3.727 50 30 IHEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)ccc1O ZINC000012349859 522957612 /nfs/dbraw/zinc/95/76/12/522957612.db2.gz DNZTURTVMZVSSJ-FQEVSTJZSA-N 0 0 435.509 3.702 50 30 IHEARN COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC)c1 ZINC000102660358 523294086 /nfs/dbraw/zinc/29/40/86/523294086.db2.gz UNVFBCNTHCIBAP-SFHVURJKSA-N 0 0 445.475 3.834 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102797519 523378754 /nfs/dbraw/zinc/37/87/54/523378754.db2.gz LFCSKPMAOBGCJJ-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1 ZINC000012418712 523409196 /nfs/dbraw/zinc/40/91/96/523409196.db2.gz GEESJOMLOJJFCI-FMIVXFBMSA-N 0 0 444.491 3.696 50 30 IHEARN COc1ccc(/C=C2\Oc3c(c(C)cc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)cc1OC ZINC000012442655 523418924 /nfs/dbraw/zinc/41/89/24/523418924.db2.gz AWPASLLSTJSLDL-SXOHWRJOSA-N 0 0 437.492 3.959 50 30 IHEARN COc1ccc(CN=Nc2ncnc3sc4c(c32)CCCC4)cc1CN1CCOCC1 ZINC000020479881 523450397 /nfs/dbraw/zinc/45/03/97/523450397.db2.gz FQWAIYWEMCORRL-LGJNPRDNSA-N 0 0 437.569 3.857 50 30 IHEARN COc1ccc(/C=N/n2c([O-])nc3c4cc(F)ccc4[nH]c3c2=O)cc1C[NH+]1CCCCC1 ZINC000013548919 523455139 /nfs/dbraw/zinc/45/51/39/523455139.db2.gz OKFBNJOKKWKIEF-LGJNPRDNSA-N 0 0 449.486 3.599 50 30 IHEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000012418592 523653487 /nfs/dbraw/zinc/65/34/87/523653487.db2.gz UOQFZFSKNGRKGB-KPKJPENVSA-N 0 0 428.492 3.996 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000017247054 523792499 /nfs/dbraw/zinc/79/24/99/523792499.db2.gz DJIIFKQACAAESZ-NRFANRHFSA-N 0 0 425.481 3.652 50 30 IHEARN COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1F ZINC000040146456 523911484 /nfs/dbraw/zinc/91/14/84/523911484.db2.gz QHCHZSKWDQBVPU-NJNXFGOHSA-N 0 0 447.532 3.609 50 30 IHEARN COc1ccccc1CNC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020132500 524445479 /nfs/dbraw/zinc/44/54/79/524445479.db2.gz PZNMQHQLDLTKEG-ZHZULCJRSA-N 0 0 440.546 3.921 50 30 IHEARN COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3SCCC#N)CC2=O)c(OC)c1 ZINC000095953427 524445748 /nfs/dbraw/zinc/44/57/48/524445748.db2.gz HELDDEZCLHANEI-HNNXBMFYSA-N 0 0 425.510 3.701 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccccc3Cl)c2)c(=O)c1C#N ZINC000021354205 524512471 /nfs/dbraw/zinc/51/24/71/524512471.db2.gz MRXFXLLVZRIMIU-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)Cc1coc2cc3c(cc12)CCC3 ZINC000013130632 524528902 /nfs/dbraw/zinc/52/89/02/524528902.db2.gz HBNDAOKDGSMWEW-UHFFFAOYSA-N 0 0 432.476 3.963 50 30 IHEARN Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)c1 ZINC000021799842 524714482 /nfs/dbraw/zinc/71/44/82/524714482.db2.gz KRJMVYRSKFKUHN-BQYQJAHWSA-N 0 0 434.521 3.814 50 30 IHEARN Cc1cccc(Oc2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c1 ZINC000012922376 524788767 /nfs/dbraw/zinc/78/87/67/524788767.db2.gz YMYQGYKLXMWEDF-UHFFFAOYSA-N 0 0 435.505 3.918 50 30 IHEARN C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4Cl)SC3)ccc2N1S(C)(=O)=O ZINC000012919044 524980531 /nfs/dbraw/zinc/98/05/31/524980531.db2.gz UXJMRWLUNATFLU-LBPRGKRZSA-N 0 0 434.974 3.779 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095393467 525219160 /nfs/dbraw/zinc/21/91/60/525219160.db2.gz BGEYCXUMDLYRJD-JOCHJYFZSA-N 0 0 431.492 3.869 50 30 IHEARN C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O ZINC000009469836 525314152 /nfs/dbraw/zinc/31/41/52/525314152.db2.gz FKMVWCVLBGYHFI-RUZDIDTESA-N 0 0 440.459 3.951 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069511664 525404664 /nfs/dbraw/zinc/40/46/64/525404664.db2.gz XWPWFDUWIHNFKH-XMMPIXPASA-N 0 0 440.503 3.756 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5cccnc5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013572357 525440545 /nfs/dbraw/zinc/44/05/45/525440545.db2.gz LPGUYRMZMUMNSZ-HXUWFJFHSA-N 0 0 443.463 3.591 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5cccnc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000013574784 525441391 /nfs/dbraw/zinc/44/13/91/525441391.db2.gz QJLFDRAPYNOKHE-LJQANCHMSA-N 0 0 425.448 3.726 50 30 IHEARN CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)cc1 ZINC000009410294 534859255 /nfs/dbraw/zinc/85/92/55/534859255.db2.gz DQZAMBIAKKRVSN-UHFFFAOYSA-N 0 0 445.567 3.529 50 30 IHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000009427649 525627838 /nfs/dbraw/zinc/62/78/38/525627838.db2.gz SSQPPXHJFXBZCY-FVJLSDCUSA-N 0 0 436.537 3.590 50 30 IHEARN Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000023568791 525669390 /nfs/dbraw/zinc/66/93/90/525669390.db2.gz PCYBBYVWUWHICD-ZDUSSCGKSA-N 0 0 443.385 3.650 50 30 IHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN(C)C[C@H]2COc3ccccc3O2)c1C#N ZINC000012607026 525678215 /nfs/dbraw/zinc/67/82/15/525678215.db2.gz YAWKKXOAZPQUNS-FQEVSTJZSA-N 0 0 448.498 3.815 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2ccc3c(c2)OCCO3)c1C#N ZINC000012568532 525682930 /nfs/dbraw/zinc/68/29/30/525682930.db2.gz GAEGIYIJKGYXKN-MRXNPFEDSA-N 0 0 427.526 3.658 50 30 IHEARN COc1cccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000021351934 525761989 /nfs/dbraw/zinc/76/19/89/525761989.db2.gz NQWQGBIFKTWALP-NTEUORMPSA-N 0 0 427.526 3.598 50 30 IHEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000230060885 526241109 /nfs/dbraw/zinc/24/11/09/526241109.db2.gz ZKCIZRUNBYAAHG-IPVQETTRSA-N 0 0 434.499 3.636 50 30 IHEARN C[C@H](CC(=O)ONC(=N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012368829 526252804 /nfs/dbraw/zinc/25/28/04/526252804.db2.gz MHPJZIAMXBAGSP-LLVKDONJSA-N 0 0 448.850 3.775 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009488653 526457203 /nfs/dbraw/zinc/45/72/03/526457203.db2.gz NRUZOIJKHKPOIX-NCUQJHPUSA-N 0 0 448.997 3.964 50 30 IHEARN N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1cc(Br)ccc1Cl ZINC000006189097 526457538 /nfs/dbraw/zinc/45/75/38/526457538.db2.gz OTMHKGKPJFOSQI-UHFFFAOYSA-N 0 0 437.750 3.928 50 30 IHEARN N#CCCSc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000095944758 526463211 /nfs/dbraw/zinc/46/32/11/526463211.db2.gz PPFVUIRSFXGITL-SFHVURJKSA-N 0 0 433.530 3.623 50 30 IHEARN Cc1nc(-c2ccccc2)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)s1 ZINC000035392705 526594901 /nfs/dbraw/zinc/59/49/01/526594901.db2.gz GDIPPEWFQFUHLG-UHFFFAOYSA-N 0 0 440.550 3.841 50 30 IHEARN Cc1nc(-c2cccs2)sc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012676484 526616777 /nfs/dbraw/zinc/61/67/77/526616777.db2.gz BZXXUASNJBMVFO-UHFFFAOYSA-N 0 0 446.579 3.903 50 30 IHEARN N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl ZINC000012789678 526650345 /nfs/dbraw/zinc/65/03/45/526650345.db2.gz XTVYHSNLWLEGMT-UHFFFAOYSA-N 0 0 431.945 3.958 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(N2CCOCC2)nc1 ZINC000012172112 526750888 /nfs/dbraw/zinc/75/08/88/526750888.db2.gz JMTSRLALBHZILE-UHFFFAOYSA-N 0 0 430.533 3.871 50 30 IHEARN N#Cc1cccnc1N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 ZINC000022096252 526753471 /nfs/dbraw/zinc/75/34/71/526753471.db2.gz IMOWRUGRAPBAFJ-UHFFFAOYSA-N 0 0 440.532 3.830 50 30 IHEARN O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000040051056 526826754 /nfs/dbraw/zinc/82/67/54/526826754.db2.gz GRSBJCUKLATAMB-UHFFFAOYSA-N 0 0 439.496 3.782 50 30 IHEARN O=C1/C(=C\c2ccc(O)c(Cl)c2)CS(=O)(=O)C/C1=C/c1ccc(O)c(Cl)c1 ZINC000096035409 526946841 /nfs/dbraw/zinc/94/68/41/526946841.db2.gz BXXSCFHSWMVOPX-GFIWHYBVSA-N 0 0 425.289 3.869 50 30 IHEARN Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000025584932 527005660 /nfs/dbraw/zinc/00/56/60/527005660.db2.gz YMAPASBLCPXSKQ-BJMVGYQFSA-N 0 0 444.494 3.647 50 30 IHEARN O=C(CSCc1ccccc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012922624 527026666 /nfs/dbraw/zinc/02/66/66/527026666.db2.gz WWZOKRIHJOZJDB-UHFFFAOYSA-N 0 0 437.974 3.683 50 30 IHEARN O=S(=O)(/N=C(\c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Br)cc1 ZINC000012378299 527161293 /nfs/dbraw/zinc/16/12/93/527161293.db2.gz HUEGNBGEHHTYKH-LVZFUZTISA-N 0 0 443.750 3.570 50 30 IHEARN O=S(=O)(NCC#Cc1ccccc1)c1cc(Br)ccc1Br ZINC000012882832 527209507 /nfs/dbraw/zinc/20/95/07/527209507.db2.gz QOZPCHWCVKVTPP-UHFFFAOYSA-N 0 0 429.133 3.542 50 30 IHEARN O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035294215 527331404 /nfs/dbraw/zinc/33/14/04/527331404.db2.gz HALALQKJAMQKFD-UHFFFAOYSA-N 0 0 426.420 3.820 50 30 IHEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002193248 527426029 /nfs/dbraw/zinc/42/60/29/527426029.db2.gz YFRAZEUBKMCOHJ-OCSSWDANSA-N 0 0 449.518 3.807 50 30 IHEARN Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200690 527562390 /nfs/dbraw/zinc/56/23/90/527562390.db2.gz YKHHQHDZLASCGS-GTNSWQLSSA-N 0 0 431.374 3.768 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000000628705 555513739 /nfs/dbraw/zinc/51/37/39/555513739.db2.gz JXULHOCZGVHXOM-OAQYLSRUSA-N 0 0 429.513 3.880 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000000662216 555527032 /nfs/dbraw/zinc/52/70/32/555527032.db2.gz AMAYHHYQYKBRFH-JOGXUEJDSA-N 0 0 429.473 3.593 50 30 IHEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000959785 555591002 /nfs/dbraw/zinc/59/10/02/555591002.db2.gz SHQYVQDBKJLVSX-MRXNPFEDSA-N 0 0 427.526 3.710 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 ZINC000001132135 555645113 /nfs/dbraw/zinc/64/51/13/555645113.db2.gz XYPUWVRWZNQIGF-GYBKLEMWSA-N 0 0 441.483 3.865 50 30 IHEARN COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OC(C)=O ZINC000001169077 555665615 /nfs/dbraw/zinc/66/56/15/555665615.db2.gz ZALOUTUOOCWFKD-YHYXMXQVSA-N 0 0 449.291 3.558 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000001461103 555700567 /nfs/dbraw/zinc/70/05/67/555700567.db2.gz OKVQXVAYKDDNCZ-GEDLKBKPSA-N 0 0 429.488 3.780 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000002055440 555730567 /nfs/dbraw/zinc/73/05/67/555730567.db2.gz MWOKEEJNBBKDDF-LJQANCHMSA-N 0 0 434.330 3.997 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000002411673 555777122 /nfs/dbraw/zinc/77/71/22/555777122.db2.gz FXCAXUOWBDLEOY-JOCHJYFZSA-N 0 0 443.425 3.803 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2cccc(Cl)c2)c1=O ZINC000034693992 555808836 /nfs/dbraw/zinc/80/88/36/555808836.db2.gz QBCBVIHRMMVBRX-UHFFFAOYSA-N 0 0 428.826 3.515 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000002755429 555811233 /nfs/dbraw/zinc/81/12/33/555811233.db2.gz JMDIWJPQZHBTPW-OAQYLSRUSA-N 0 0 437.492 3.587 50 30 biogenic IHEARN CCCN1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002863552 555846019 /nfs/dbraw/zinc/84/60/19/555846019.db2.gz HTQVTTZRJDFKEK-FQEVSTJZSA-N 0 0 426.410 3.752 50 30 IHEARN C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3F)c2C1 ZINC000034757462 555902335 /nfs/dbraw/zinc/90/23/35/555902335.db2.gz OCBWIYMNGOWSBR-UHFFFAOYSA-N 0 0 425.508 3.898 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)o1 ZINC000004763047 556010321 /nfs/dbraw/zinc/01/03/21/556010321.db2.gz YZDIYMJGUFTYDE-OELQTJDKSA-N 0 0 427.497 3.687 50 30 IHEARN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccccc1 ZINC000002995089 556156141 /nfs/dbraw/zinc/15/61/41/556156141.db2.gz GUJBKFAYCVLUBA-XSFVSMFZSA-N 0 0 448.544 3.815 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccs3)ccc2O1 ZINC000008441630 556176866 /nfs/dbraw/zinc/17/68/66/556176866.db2.gz VXQFKJGCCBCXHX-RISOHXOYSA-N 0 0 425.506 3.829 50 30 IHEARN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000008589977 556188552 /nfs/dbraw/zinc/18/85/52/556188552.db2.gz CGGTYHFBIIVACQ-JOCHJYFZSA-N 0 0 429.472 3.839 50 30 IHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1 ZINC000008951538 556235740 /nfs/dbraw/zinc/23/57/40/556235740.db2.gz KEQRTMLOXBPOHL-NRFANRHFSA-N 0 0 440.565 3.666 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009008274 556240284 /nfs/dbraw/zinc/24/02/84/556240284.db2.gz OVOSCVRTXZUEFT-FQEVSTJZSA-N 0 0 436.489 3.939 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009008999 556240517 /nfs/dbraw/zinc/24/05/17/556240517.db2.gz JIBLFLHUHHBGPX-HXUWFJFHSA-N 0 0 431.404 3.781 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC ZINC000009059030 556243513 /nfs/dbraw/zinc/24/35/13/556243513.db2.gz AKJIVSSJUGOYCG-IBGZPJMESA-N 0 0 444.447 3.933 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000009374652 556286827 /nfs/dbraw/zinc/28/68/27/556286827.db2.gz RKCYOAYTJPJXBK-GOSISDBHSA-N 0 0 430.298 3.982 50 30 IHEARN Cc1nn(-c2ccccc2)c(COC(=O)[C@H](NC(=O)c2cccc(C)c2)C(C)C)c1C#N ZINC000032745118 556314523 /nfs/dbraw/zinc/31/45/23/556314523.db2.gz DHPVUFWNBOLUBY-HSZRJFAPSA-N 0 0 430.508 3.859 50 30 IHEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3F)c2)C1 ZINC000032860237 556447259 /nfs/dbraw/zinc/44/72/59/556447259.db2.gz HFTJACFUCHXKGM-IYBDPMFKSA-N 0 0 430.501 3.721 50 30 IHEARN O=S(=O)(/N=C1\C=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1 ZINC000100439408 556478752 /nfs/dbraw/zinc/47/87/52/556478752.db2.gz DMYWAKAZWKYTMZ-MBALSZOMSA-N 0 0 436.514 3.612 50 30 IHEARN BrC(=CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)Cc1ccccc1 ZINC000030878025 556514279 /nfs/dbraw/zinc/51/42/79/556514279.db2.gz DYSATKKKJCNJOD-JXUJGAQVSA-N 0 0 442.365 3.906 50 30 IHEARN C=CCn1c(SCc2nc(-c3cccs3)oc2C)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032893558 556521324 /nfs/dbraw/zinc/52/13/24/556521324.db2.gz IUUSOENPYUQSCG-CYBMUJFWSA-N 0 0 436.584 3.683 50 30 IHEARN C=CCn1c(SCc2nc(-c3cccs3)oc2C)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032893560 556521337 /nfs/dbraw/zinc/52/13/37/556521337.db2.gz IUUSOENPYUQSCG-ZDUSSCGKSA-N 0 0 436.584 3.683 50 30 IHEARN CCCOc1ccc(-n2c(O)cc(SC(N)=NN=C(C)c3cccs3)c2O)cc1 ZINC000015974416 556570331 /nfs/dbraw/zinc/57/03/31/556570331.db2.gz NCZUJHJGYMBGJG-KOWBDXASSA-N 0 0 430.555 3.641 50 30 IHEARN CCCCCCCCn1c(=O)cc(O)nc1SCc1cc(=O)n2cc(C)ccc2n1 ZINC000100749657 556662442 /nfs/dbraw/zinc/66/24/42/556662442.db2.gz RIEFMTBGUAESAE-UHFFFAOYSA-N 0 0 428.558 3.712 50 30 IHEARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1 ZINC000004596909 556662957 /nfs/dbraw/zinc/66/29/57/556662957.db2.gz COCMLURODNXFCG-UHFFFAOYSA-N 0 0 425.485 3.712 50 30 IHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2ccccc2-n2cccn2)c1C#N ZINC000032933307 556677470 /nfs/dbraw/zinc/67/74/70/556677470.db2.gz HYIOCJSKRQXMMK-UHFFFAOYSA-N 0 0 439.475 3.947 50 30 IHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1Cl ZINC000018322763 556689426 /nfs/dbraw/zinc/68/94/26/556689426.db2.gz LOCIOMYTTYQZRC-ZDUSSCGKSA-N 0 0 426.259 3.545 50 30 biogenic IHEARN COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013723150 556717463 /nfs/dbraw/zinc/71/74/63/556717463.db2.gz SWCXFFVGXCBAES-IBGZPJMESA-N 0 0 435.505 3.942 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055279 556719157 /nfs/dbraw/zinc/71/91/57/556719157.db2.gz QWKAHPGKRHHXIK-IBGZPJMESA-N 0 0 435.904 3.602 50 30 biogenic,in-vitro IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000019536112 556794153 /nfs/dbraw/zinc/79/41/53/556794153.db2.gz CHKSZORJECBQSE-IBGZPJMESA-N 0 0 429.513 3.880 50 30 IHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000003380706 556814143 /nfs/dbraw/zinc/81/41/43/556814143.db2.gz DVJSZZVTACGOLM-FMIVXFBMSA-N 0 0 430.407 3.800 50 30 IHEARN Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/n2c(C)nc3ccccc3c2=O)cc1 ZINC000334160444 556836697 /nfs/dbraw/zinc/83/66/97/556836697.db2.gz DYDXMIZKDXWQKU-BUVRLJJBSA-N 0 0 432.505 3.696 50 30 IHEARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1 ZINC000019731667 556876759 /nfs/dbraw/zinc/87/67/59/556876759.db2.gz CTFLKYDGUBRDOA-OAQYLSRUSA-N 0 0 440.452 3.777 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1cccc(Cl)c1Cl)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000019857065 556931376 /nfs/dbraw/zinc/93/13/76/556931376.db2.gz RYOUXWVIBJZOIC-JSGCOSHPSA-N 0 0 437.345 3.812 50 30 IHEARN C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(-c2ccccc2)cc1 ZINC000023078599 556996295 /nfs/dbraw/zinc/99/62/95/556996295.db2.gz HKQRJFDKSDNXFL-SFHVURJKSA-N 0 0 433.533 3.723 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000097238693 557009519 /nfs/dbraw/zinc/00/95/19/557009519.db2.gz NUZMTVICAJBQTJ-UHFFFAOYSA-N 0 0 449.580 3.552 50 30 IHEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000046021734 557021221 /nfs/dbraw/zinc/02/12/21/557021221.db2.gz QSYXDPAAJHBBOL-UHFFFAOYSA-N 0 0 430.936 3.665 50 30 IHEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000046021793 557021334 /nfs/dbraw/zinc/02/13/34/557021334.db2.gz SSTQNBNBIALZAP-OAQYLSRUSA-N 0 0 442.947 3.807 50 30 IHEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NCc2cccnc2)c1 ZINC000046127339 557038757 /nfs/dbraw/zinc/03/87/57/557038757.db2.gz PTMJCQDIFBFLQS-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2C)cc(OC)c1OC ZINC000046131686 557040091 /nfs/dbraw/zinc/04/00/91/557040091.db2.gz PDTDSYMEFGCZPA-SFHVURJKSA-N 0 0 441.528 3.706 50 30 IHEARN COc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)c1 ZINC000046133780 557040412 /nfs/dbraw/zinc/04/04/12/557040412.db2.gz HADXJMIFMWKFKI-UHFFFAOYSA-N 0 0 438.572 3.523 50 30 IHEARN N#Cc1ccc(Oc2nc(F)c(Cl)c3c2N(Cc2cccnc2)CCS3(=O)=O)cc1 ZINC000024614436 557045807 /nfs/dbraw/zinc/04/58/07/557045807.db2.gz YZNUMOFCMXRSFG-UHFFFAOYSA-N 0 0 444.875 3.727 50 30 IHEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)c(=O)c1=O ZINC000033272733 557052475 /nfs/dbraw/zinc/05/24/75/557052475.db2.gz CCRRMGWBBLLJOV-IBGZPJMESA-N 0 0 439.515 3.889 50 30 IHEARN N#Cc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000049003916 557092023 /nfs/dbraw/zinc/09/20/23/557092023.db2.gz YZBJKKPEIXPISO-UHFFFAOYSA-N 0 0 427.913 3.991 50 30 IHEARN COc1cc(C=NNc2cn[nH]c(=O)c2Br)ccc1OCc1ccccc1F ZINC000097441309 557218900 /nfs/dbraw/zinc/21/89/00/557218900.db2.gz RDNSXWIOTNIQND-AFPJDJCSSA-N 0 0 447.264 3.705 50 30 IHEARN CCCCCCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100171761 557246069 /nfs/dbraw/zinc/24/60/69/557246069.db2.gz YORPGQGOTVYZIN-QFEZKATASA-N 0 0 430.940 3.883 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000100216522 557248440 /nfs/dbraw/zinc/24/84/40/557248440.db2.gz AGGAGXYZRAJIKH-JOGXUEJDSA-N 0 0 429.473 3.593 50 30 IHEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc(OC)c1OC ZINC000018219478 557252182 /nfs/dbraw/zinc/25/21/82/557252182.db2.gz SPLRCAKAMWHCJZ-KRWDZBQOSA-N 0 0 430.530 3.684 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1 ZINC000027020891 557254927 /nfs/dbraw/zinc/25/49/27/557254927.db2.gz DCMLEGRXJAMUGK-HXUWFJFHSA-N 0 0 443.883 3.726 50 30 IHEARN C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O ZINC000101239067 557264689 /nfs/dbraw/zinc/26/46/89/557264689.db2.gz VUGXZPAVVFLVGE-LJQANCHMSA-N 0 0 449.488 3.515 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)cc1OC ZINC000101284702 557267679 /nfs/dbraw/zinc/26/76/79/557267679.db2.gz FXCFYSGCADMWEJ-HXUWFJFHSA-N 0 0 429.521 3.883 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101301058 557271206 /nfs/dbraw/zinc/27/12/06/557271206.db2.gz CZDYLJDXGCWRDW-UGJKGHESSA-N 0 0 434.970 3.574 50 30 IHEARN C=CCn1c(S[C@H](C)c2nc(N)nc(Nc3ccccc3)n2)nc2ccccc2c1=O ZINC000024966669 557283116 /nfs/dbraw/zinc/28/31/16/557283116.db2.gz HIJRBBJANTYMLK-CQSZACIVSA-N 0 0 431.525 3.947 50 30 IHEARN C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 ZINC000102783938 557308465 /nfs/dbraw/zinc/30/84/65/557308465.db2.gz XUQROTVKIODPLE-LWYOUWALSA-N 0 0 429.542 3.686 50 30 IHEARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000014247653 557330221 /nfs/dbraw/zinc/33/02/21/557330221.db2.gz SVDGBVNWZLGSNN-RUZDIDTESA-N 0 0 425.444 3.921 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000102495250 557335740 /nfs/dbraw/zinc/33/57/40/557335740.db2.gz FMFIOLKJIIUFEV-HOGKFDNTSA-N 0 0 439.508 3.861 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102510993 557349810 /nfs/dbraw/zinc/34/98/10/557349810.db2.gz RXTRTZKOAGKTQP-YDJIHCHBSA-N 0 0 445.899 3.903 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000102525311 557353225 /nfs/dbraw/zinc/35/32/25/557353225.db2.gz NTFLQZCYCAFLDB-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000102577883 557355165 /nfs/dbraw/zinc/35/51/65/557355165.db2.gz BEQBKTCFLJOROO-LJQANCHMSA-N 0 0 447.491 3.756 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102643497 557363411 /nfs/dbraw/zinc/36/34/11/557363411.db2.gz FEJGEZPOFYHAJE-LQQVSHDKSA-N 0 0 437.492 3.695 50 30 IHEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)oc21 ZINC000102746614 557378539 /nfs/dbraw/zinc/37/85/39/557378539.db2.gz QKQULEKNHYAJMT-JBCNATCCSA-N 0 0 441.443 3.853 50 30 IHEARN COC(=O)COc1ccccc1/C=C1/CC/C(=C/c2ccccc2OCC(=O)OC)C1=O ZINC000033458339 557399618 /nfs/dbraw/zinc/39/96/18/557399618.db2.gz ZUWPJAYGNODVPR-AXPXABNXSA-N 0 0 436.460 3.620 50 30 IHEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102859977 557399750 /nfs/dbraw/zinc/39/97/50/557399750.db2.gz DIAOQGLVPHQUBT-JBCNATCCSA-N 0 0 435.480 3.777 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c1 ZINC000102861261 557401998 /nfs/dbraw/zinc/40/19/98/557401998.db2.gz LHHOHJOTDXAADF-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102865540 557404501 /nfs/dbraw/zinc/40/45/01/557404501.db2.gz KIPVIWMAJDOUDP-MRJHHRETSA-N 0 0 425.481 3.552 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000102887419 557405120 /nfs/dbraw/zinc/40/51/20/557405120.db2.gz JOIBHSSJEZODTL-YDJIHCHBSA-N 0 0 443.883 3.569 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl ZINC000102878969 557407095 /nfs/dbraw/zinc/40/70/95/557407095.db2.gz XRPPRZURFALWPA-WOOAAIBNSA-N 0 0 446.956 3.546 50 30 IHEARN Cc1ccc(S(=O)(=O)N=C2CC(=C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1 ZINC000100496577 557410584 /nfs/dbraw/zinc/41/05/84/557410584.db2.gz UZDYRCLWJQOHSM-QOMWVZHYSA-N 0 0 449.528 3.870 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102931685 557412740 /nfs/dbraw/zinc/41/27/40/557412740.db2.gz AGZLUNSGJXDRKK-HOGKFDNTSA-N 0 0 431.492 3.712 50 30 IHEARN CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000018347826 557495358 /nfs/dbraw/zinc/49/53/58/557495358.db2.gz QYNXHMKIPZKXRI-UHFFFAOYSA-N 0 0 434.279 3.661 50 30 IHEARN Cc1ccccc1NC(=NC(=O)c1ccc(CN2CCOCC2)cc1)NCc1ccncc1 ZINC000045940122 557548669 /nfs/dbraw/zinc/54/86/69/557548669.db2.gz VTOPSSDYTRMMJY-UHFFFAOYSA-N 0 0 443.551 3.620 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(F)c1 ZINC000239412573 557844559 /nfs/dbraw/zinc/84/45/59/557844559.db2.gz SWNBIJGPZMNYEY-JBZDTAIVSA-N 0 0 441.499 3.925 50 30 IHEARN CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12 ZINC000001016934 562920033 /nfs/dbraw/zinc/92/00/33/562920033.db2.gz KTEBGPBKVLYRPI-UHFFFAOYSA-N 0 0 433.855 3.557 50 30 aggregator IHEARN CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1 ZINC000008601818 562955684 /nfs/dbraw/zinc/95/56/84/562955684.db2.gz KROMSQUFIJXHJH-UHFFFAOYSA-N 0 0 435.465 3.710 50 30 aggregator IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1 ZINC000086057219 568642545 /nfs/dbraw/zinc/64/25/45/568642545.db2.gz LARUUZGGEODETR-LJQANCHMSA-N 0 0 431.517 3.857 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S ZINC000001097390 568658885 /nfs/dbraw/zinc/65/88/85/568658885.db2.gz QNTJWRPEJSSKNY-BKUYFWCQSA-N 0 0 440.528 3.682 50 30 IHEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=S)SC1(C)C ZINC000015134502 568663914 /nfs/dbraw/zinc/66/39/14/568663914.db2.gz PBTBFOWOYBXYSB-OUSRSTGPSA-N 0 0 441.535 3.826 50 30 IHEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000257350419 568731340 /nfs/dbraw/zinc/73/13/40/568731340.db2.gz XIFOPRUQTNRWFJ-KMCKSWRYSA-N 0 0 430.541 3.808 50 30 IHEARN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C ZINC000257358152 568731532 /nfs/dbraw/zinc/73/15/32/568731532.db2.gz RXVCRWOAAHYCJZ-HRRQXBINSA-N 0 0 440.536 3.847 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(OC)c(Cl)c2)c1 ZINC000046131412 568788658 /nfs/dbraw/zinc/78/86/58/568788658.db2.gz RJLIIRMNIBVBIS-INIZCTEOSA-N 0 0 447.919 3.743 50 30 IHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(Br)ccc2OC)cc1 ZINC000016789662 568792745 /nfs/dbraw/zinc/79/27/45/568792745.db2.gz RYODCNSMXQQUPQ-RGVLZGJSSA-N 0 0 448.346 3.981 50 30 IHEARN N#Cc1cn(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(Br)cc2c1=O ZINC000084581922 568798980 /nfs/dbraw/zinc/79/89/80/568798980.db2.gz COQYYEAKXCFIDT-LJQANCHMSA-N 0 0 436.309 3.829 50 30 IHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1 ZINC000100951229 568803602 /nfs/dbraw/zinc/80/36/02/568803602.db2.gz SRQSEQBQWUEVTE-KRWDZBQOSA-N 0 0 427.526 3.841 50 30 IHEARN C=CCOC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792322 568816226 /nfs/dbraw/zinc/81/62/26/568816226.db2.gz XFDWHBIZPNSAJV-UHFFFAOYSA-N 0 0 444.443 3.717 50 30 biogenic IHEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(OCC)cc2)C1=O ZINC000009594433 568819051 /nfs/dbraw/zinc/81/90/51/568819051.db2.gz PXYUSGVDHQUAQM-NRFANRHFSA-N 0 0 430.298 3.841 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000019948793 568838312 /nfs/dbraw/zinc/83/83/12/568838312.db2.gz JWUSQRVRLPEKHV-NRFANRHFSA-N 0 0 440.927 3.641 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1 ZINC000015828179 568841314 /nfs/dbraw/zinc/84/13/14/568841314.db2.gz RTKMOZYHKOQPQD-FQEVSTJZSA-N 0 0 442.947 3.661 50 30 IHEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1c(F)cccc1Cl ZINC000006143376 568845653 /nfs/dbraw/zinc/84/56/53/568845653.db2.gz FAMNICSRPCRMPC-AUEPDCJTSA-N 0 0 431.855 3.690 50 30 IHEARN C=C(Cl)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000016250673 568874870 /nfs/dbraw/zinc/87/48/70/568874870.db2.gz WAPYJUBGBWINDQ-UHFFFAOYSA-N 0 0 425.897 3.922 50 30 IHEARN COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(C#N)c2)cc1 ZINC000026324076 568876617 /nfs/dbraw/zinc/87/66/17/568876617.db2.gz FDRZQHSTMXRRNH-UHFFFAOYSA-N 0 0 428.492 3.890 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000006244981 568881002 /nfs/dbraw/zinc/88/10/02/568881002.db2.gz JANMYBLABDRLED-NRFANRHFSA-N 0 0 428.444 3.960 50 30 IHEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1 ZINC000248254621 568919129 /nfs/dbraw/zinc/91/91/29/568919129.db2.gz RJBLNDDUWYPSEN-FQJHJXCSSA-N 0 0 449.510 3.941 50 30 IHEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1 ZINC000026948796 568927755 /nfs/dbraw/zinc/92/77/55/568927755.db2.gz UFRASURDIZLDPU-UHFFFAOYSA-N 0 0 446.294 3.874 50 30 IHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc43)CC2)cc1 ZINC000064473564 568930497 /nfs/dbraw/zinc/93/04/97/568930497.db2.gz IUFGVOQRTOMCJI-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1cc(C2CC2)nc(SC)c1C#N ZINC000026983679 568931199 /nfs/dbraw/zinc/93/11/99/568931199.db2.gz SZONKOGVYWWVIA-UHFFFAOYSA-N 0 0 441.509 3.714 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)NCC ZINC000036040489 568943927 /nfs/dbraw/zinc/94/39/27/568943927.db2.gz CFGAMCDTFSNJGP-UHFFFAOYSA-N 0 0 432.590 3.539 50 30 IHEARN CCc1cc2oc(=O)cc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl ZINC000036812491 569138121 /nfs/dbraw/zinc/13/81/21/569138121.db2.gz KQABSEGJUSYSJY-HSZRJFAPSA-N 0 0 435.867 3.848 50 30 IHEARN N#C[C@H](C(=O)Cc1cc(Cl)cc2c1OCC2)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000170595890 569141541 /nfs/dbraw/zinc/14/15/41/569141541.db2.gz XOKRKBGVOIKJTE-OAHLLOKOSA-N 0 0 439.924 3.871 50 30 IHEARN N#C[C@@H](C(=O)Cc1cc(Cl)cc2c1OCC2)c1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000170595891 569141561 /nfs/dbraw/zinc/14/15/61/569141561.db2.gz XOKRKBGVOIKJTE-HNNXBMFYSA-N 0 0 439.924 3.871 50 30 IHEARN Cc1sc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C ZINC000014018204 569157603 /nfs/dbraw/zinc/15/76/03/569157603.db2.gz SVHCXFNYFBTCBC-AWEZNQCLSA-N 0 0 437.974 3.929 50 30 IHEARN COc1ccc(C=NN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)cc1OC ZINC000252589202 569191760 /nfs/dbraw/zinc/19/17/60/569191760.db2.gz AILXYQGNSGBDCP-GHSBSWBUSA-N 0 0 444.534 3.956 50 30 IHEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1C(=O)c2ccccc2C1=O ZINC000002213199 569201723 /nfs/dbraw/zinc/20/17/23/569201723.db2.gz PIHOFKALEPNKAS-AFUMVMLFSA-N 0 0 444.516 3.812 50 30 IHEARN Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc(Br)ccc1O ZINC000252622274 569201890 /nfs/dbraw/zinc/20/18/90/569201890.db2.gz NRNMGTKNBQKUKI-UHFFFAOYSA-N 0 0 440.261 3.979 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C\c1ccccc1 ZINC000252626846 569203371 /nfs/dbraw/zinc/20/33/71/569203371.db2.gz RGTKXTVHCBAGKQ-HQVQWFFZSA-N 0 0 437.503 3.770 50 30 IHEARN COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252629452 569203929 /nfs/dbraw/zinc/20/39/29/569203929.db2.gz UGEYVDKQASOTCK-HNNYNVTISA-N 0 0 428.510 3.963 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C)cc1 ZINC000252669042 569209833 /nfs/dbraw/zinc/20/98/33/569209833.db2.gz GGTIKVPXSLVGDZ-UHFFFAOYSA-N 0 0 425.492 3.679 50 30 IHEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002256258 569216874 /nfs/dbraw/zinc/21/68/74/569216874.db2.gz CLVYRAMIOWZVHE-RWPZCVJISA-N 0 0 444.539 3.939 50 30 IHEARN COc1ccc2[nH]c3c(ncn(/N=C/c4ccc(OC)c(C[NH+]5CCCCC5)c4)c3=O)c2c1 ZINC000002288468 569264099 /nfs/dbraw/zinc/26/40/99/569264099.db2.gz LVLMJXDGVGBELZ-MZJWZYIUSA-N 0 0 445.523 3.763 50 30 IHEARN CN(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 ZINC000002336075 569274780 /nfs/dbraw/zinc/27/47/80/569274780.db2.gz FRIWWWLSWPWUAJ-JFLMPSFJSA-N 0 0 441.539 3.787 50 30 IHEARN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253501869 569283509 /nfs/dbraw/zinc/28/35/09/569283509.db2.gz GVQQNLKRJFAPTL-YHPYYJOOSA-O 0 0 425.593 3.814 50 30 biogenic IHEARN C#CCOc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)cc1 ZINC000002377770 569289578 /nfs/dbraw/zinc/28/95/78/569289578.db2.gz CJYMFQIQJIZWMH-UHFFFAOYSA-N 0 0 430.489 3.700 50 30 IHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc21 ZINC000002381726 569292564 /nfs/dbraw/zinc/29/25/64/569292564.db2.gz VKYUMYFOLJVTDT-JUCPORTRSA-N 0 0 446.511 3.594 50 30 IHEARN Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009031188 569293036 /nfs/dbraw/zinc/29/30/36/569293036.db2.gz OVEZFALGKWMBAG-UHFFFAOYSA-N 0 0 443.891 3.635 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1C ZINC000009222934 569294542 /nfs/dbraw/zinc/29/45/42/569294542.db2.gz KQJWKSBBPIFBQB-XAYXJRQQSA-N 0 0 425.492 3.761 50 30 IHEARN CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426814 569296093 /nfs/dbraw/zinc/29/60/93/569296093.db2.gz QCPIIMJAXRKYHQ-UHFFFAOYSA-N 0 0 439.928 3.728 50 30 IHEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CC)c3nc4ccccc4nc32)cc1 ZINC000002396106 569298459 /nfs/dbraw/zinc/29/84/59/569298459.db2.gz WWDPJANONPENSS-IXORVSQSSA-N 0 0 430.512 3.976 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1 ZINC000013130290 569311278 /nfs/dbraw/zinc/31/12/78/569311278.db2.gz QAZDLGZHSPMCQM-IBGZPJMESA-N 0 0 437.500 3.866 50 30 IHEARN COC(=O)[C@@H](NCC(=O)Nc1sc2c(c1C#N)CCCCC2)c1ccc2c(c1)CCO2 ZINC000328593488 569317323 /nfs/dbraw/zinc/31/73/23/569317323.db2.gz BBVPYFSWGCPTON-NRFANRHFSA-N 0 0 439.537 3.915 50 30 IHEARN O=C(Nc1ccnn1[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000328596736 569317987 /nfs/dbraw/zinc/31/79/87/569317987.db2.gz WSLZTXXREXQPJM-KRWDZBQOSA-N 0 0 436.493 3.690 50 30 IHEARN COc1cc2nc(=S)[nH]c(NCCNc3ccc([N+](=O)[O-])cc3C#N)c2cc1OC ZINC000020214777 569356500 /nfs/dbraw/zinc/35/65/00/569356500.db2.gz YOYLXQBLFODJKV-UHFFFAOYSA-N 0 0 426.458 3.613 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1F ZINC000020309367 569359562 /nfs/dbraw/zinc/35/95/62/569359562.db2.gz ZEUALHBEVUVLNB-OAQYLSRUSA-N 0 0 434.467 3.824 50 30 IHEARN CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC(C)(C)C1 ZINC000095464375 569370544 /nfs/dbraw/zinc/37/05/44/569370544.db2.gz LPDSEBLBOXTTJV-UHFFFAOYSA-N 0 0 431.602 3.680 50 30 IHEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000096346554 569397144 /nfs/dbraw/zinc/39/71/44/569397144.db2.gz SEHURMBCXDCBHO-PMACEKPBSA-N 0 0 428.492 3.868 50 30 IHEARN COc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000002618546 569410449 /nfs/dbraw/zinc/41/04/49/569410449.db2.gz WZFUPXSVJXAXMR-HSZRJFAPSA-N 0 0 436.537 3.541 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCc1nc2ccsc2c(=O)[nH]1 ZINC000002621027 569411073 /nfs/dbraw/zinc/41/10/73/569411073.db2.gz UIKHSFDMVOSGPP-UHFFFAOYSA-N 0 0 429.502 3.773 50 30 IHEARN COc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccccc2c1=O ZINC000002652987 569415086 /nfs/dbraw/zinc/41/50/86/569415086.db2.gz WIUFJZXKTBVGJQ-UHFFFAOYSA-N 0 0 442.500 3.997 50 30 IHEARN N#Cc1ccc(CN2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000029915737 569439020 /nfs/dbraw/zinc/43/90/20/569439020.db2.gz YGGHSQQCZICVQI-UHFFFAOYSA-N 0 0 435.362 3.716 50 30 IHEARN Cc1cc(C(=O)NN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)c(C)o1 ZINC000003267582 569443488 /nfs/dbraw/zinc/44/34/88/569443488.db2.gz JHIMYKXJFLFOLD-UHFFFAOYSA-N 0 0 428.901 3.530 50 30 IHEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1cccc(Cl)c1 ZINC000003347740 569447209 /nfs/dbraw/zinc/44/72/09/569447209.db2.gz MKZNWAFAHUWRGH-UHFFFAOYSA-N 0 0 442.932 3.672 50 30 IHEARN CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCCSCc1ccccc1C#N ZINC000008718890 569471325 /nfs/dbraw/zinc/47/13/25/569471325.db2.gz JPNSSSATECTNLL-FQEVSTJZSA-N 0 0 431.508 3.640 50 30 IHEARN COC(=O)[C@H](C)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000008788837 569475866 /nfs/dbraw/zinc/47/58/66/569475866.db2.gz JUSZCVIWJGOVFD-OLWAXZHHSA-N 0 0 428.437 3.577 50 30 biogenic IHEARN Cc1ccc(Nc2nc(N=NC(C)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872822 569480987 /nfs/dbraw/zinc/48/09/87/569480987.db2.gz WQAFPPFJRDCNKT-JVWAILMASA-N 0 0 448.487 3.505 50 30 IHEARN Cc1occc1-c1nnc(SCc2cc(=O)n3ncc(C#N)c3[nH]2)n1-c1ccccc1 ZINC000040114258 569489066 /nfs/dbraw/zinc/48/90/66/569489066.db2.gz KNCQOCMKOQWLRC-UHFFFAOYSA-N 0 0 429.465 3.748 50 30 IHEARN C[C@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1C#N ZINC000009055548 569498942 /nfs/dbraw/zinc/49/89/42/569498942.db2.gz CHIUYWNVSQRKGE-HNNXBMFYSA-N 0 0 439.427 3.543 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009070578 569500124 /nfs/dbraw/zinc/50/01/24/569500124.db2.gz YAFIXOHEFZYUAX-JOCHJYFZSA-N 0 0 431.492 3.950 50 30 IHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@H]2CCCO2)ccc1Cl ZINC000009128938 569505591 /nfs/dbraw/zinc/50/55/91/569505591.db2.gz XOFVIEFNZSVTGJ-GOSISDBHSA-N 0 0 434.945 3.630 50 30 IHEARN Cc1c(C(=O)/N=c2\c(C#N)cc3c(cc4ccccn4c3=O)n2C(C)C)cccc1[N+](=O)[O-] ZINC000009185585 569510101 /nfs/dbraw/zinc/51/01/01/569510101.db2.gz JEZVCSLLRHDDMS-XTCLZLMSSA-N 0 0 441.447 3.665 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000009270624 569517616 /nfs/dbraw/zinc/51/76/16/569517616.db2.gz HWYQAZLGBITSNC-ZHHPLPSFSA-N 0 0 446.503 3.577 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4nccs4)c3ncn2n1 ZINC000009306223 569521361 /nfs/dbraw/zinc/52/13/61/569521361.db2.gz ISLSVCNAJFTCTI-YSURURNPSA-N 0 0 433.497 3.701 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1 ZINC000009344233 569523937 /nfs/dbraw/zinc/52/39/37/569523937.db2.gz OELFKZZILTVWJK-KBKYJPHKSA-N 0 0 427.468 3.639 50 30 IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354317 569525056 /nfs/dbraw/zinc/52/50/56/569525056.db2.gz OWWZMYDFKQCXJP-HJPURHCSSA-N 0 0 449.503 3.800 50 30 IHEARN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C ZINC000009375292 569527162 /nfs/dbraw/zinc/52/71/62/569527162.db2.gz OPATVISHSATJJA-OAQYLSRUSA-N 0 0 445.475 3.592 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009380459 569527881 /nfs/dbraw/zinc/52/78/81/569527881.db2.gz JABRPSCQFDFUMC-SFHVURJKSA-N 0 0 425.397 3.881 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1 ZINC000009419743 569532606 /nfs/dbraw/zinc/53/26/06/569532606.db2.gz NVKLVZVEOBHRLF-KKMKTNMSSA-N 0 0 441.495 3.698 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000009424015 569533028 /nfs/dbraw/zinc/53/30/28/569533028.db2.gz PBOTVJAUWIETFX-XCLFUZPHSA-N 0 0 427.884 3.888 50 30 IHEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009428730 569533600 /nfs/dbraw/zinc/53/36/00/569533600.db2.gz NXJRHVBQBNVSBW-GOSISDBHSA-N 0 0 433.291 3.708 50 30 IHEARN COC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000009430947 569534069 /nfs/dbraw/zinc/53/40/69/569534069.db2.gz NTLLYSWSICQOCX-INIZCTEOSA-N 0 0 442.360 3.599 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009435213 569534780 /nfs/dbraw/zinc/53/47/80/569534780.db2.gz ISONFZVPSNTZKU-FQEVSTJZSA-N 0 0 434.404 3.975 50 30 IHEARN CC(C)Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccco1 ZINC000009439690 569535054 /nfs/dbraw/zinc/53/50/54/569535054.db2.gz UZHJDHXRMGHXMY-UHFFFAOYSA-N 0 0 426.458 3.705 50 30 IHEARN Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1[C@H](C)c1ccccc1 ZINC000009448053 569536087 /nfs/dbraw/zinc/53/60/87/569536087.db2.gz PRJCDLBVHFTJHX-GOSISDBHSA-N 0 0 444.535 3.519 50 30 IHEARN COc1ccccc1-c1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)n1-c1ccccc1 ZINC000009509512 569542578 /nfs/dbraw/zinc/54/25/78/569542578.db2.gz GFTNXQSVUURYLS-HSZRJFAPSA-N 0 0 433.537 3.843 50 30 IHEARN C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1-c1ccoc1C ZINC000009592597 569550346 /nfs/dbraw/zinc/55/03/46/569550346.db2.gz ROUOVNFDVQGXAN-UHFFFAOYSA-N 0 0 425.514 3.572 50 30 IHEARN C=CCN(C(=O)CCc1c(C)noc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009712380 569562282 /nfs/dbraw/zinc/56/22/82/569562282.db2.gz DLBZMKUBEIKXDE-UHFFFAOYSA-N 0 0 445.566 3.970 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000009712521 569562302 /nfs/dbraw/zinc/56/23/02/569562302.db2.gz OCSMVUKKQAPLKB-UHFFFAOYSA-N 0 0 444.878 3.646 50 30 IHEARN CCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000009712825 569562346 /nfs/dbraw/zinc/56/23/46/569562346.db2.gz XTFNCQBIZRGQQH-UHFFFAOYSA-N 0 0 435.347 3.931 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C1 ZINC000010186980 569578533 /nfs/dbraw/zinc/57/85/33/569578533.db2.gz ZTNLKDUNZUDMMD-DOMZBBRYSA-N 0 0 435.596 3.598 50 30 IHEARN Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000004301981 132271415 /nfs/dbraw/zinc/27/14/15/132271415.db2.gz NCBLYQXJQPMSAE-CBGDNZLLSA-N 0 0 436.537 3.590 50 30 IHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(Br)cc1 ZINC000100875803 518343384 /nfs/dbraw/zinc/34/33/84/518343384.db2.gz BADVVXAQDDBTTQ-QOCHGBHMSA-N 0 0 428.311 3.798 50 30 IHEARN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2Cl)S1)[C@@H]1Cc2ccccc2C(=O)O1 ZINC000012195058 518461220 /nfs/dbraw/zinc/46/12/20/518461220.db2.gz COLDMQUEJXBEFL-BCEARJSMSA-N 0 0 427.913 3.628 50 30 IHEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(Cl)ccc1OC1CCN(C(C)=O)CC1 ZINC000012580788 518688493 /nfs/dbraw/zinc/68/84/93/518688493.db2.gz UGQQOIIYAPMAFN-INIZCTEOSA-N 0 0 434.964 3.731 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)NCCC ZINC000036122767 518751210 /nfs/dbraw/zinc/75/12/10/518751210.db2.gz ASVIUTILDKBHOC-FQEVSTJZSA-N 0 0 427.570 3.861 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](O)CC ZINC000036309358 518752333 /nfs/dbraw/zinc/75/23/33/518752333.db2.gz YBRISFZQVQCDHA-QUCCMNQESA-N 0 0 444.597 3.520 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)NCCC ZINC000036123477 518754357 /nfs/dbraw/zinc/75/43/57/518754357.db2.gz FCGGXILDBQSBOC-HXUWFJFHSA-N 0 0 445.560 4.000 50 30 IHEARN C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(OC)cc1 ZINC000010438990 518764589 /nfs/dbraw/zinc/76/45/89/518764589.db2.gz PFKPRWACJRDWAJ-UHFFFAOYSA-N 0 0 435.549 3.746 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S ZINC000013646220 518830016 /nfs/dbraw/zinc/83/00/16/518830016.db2.gz RQRHPFHHSMZNEH-VCOITCSOSA-N 0 0 440.594 3.564 50 30 IHEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020168870 518836620 /nfs/dbraw/zinc/83/66/20/518836620.db2.gz BAYIVPVSGGMBIO-HXUWFJFHSA-N 0 0 435.480 3.524 50 30 IHEARN C=CCO[C@H]1C[C@](OCc2cccc(C)c2)(C(=O)NCC2CC2)C[C@H]2OC(C)(C)O[C@H]21 ZINC000006771336 518999381 /nfs/dbraw/zinc/99/93/81/518999381.db2.gz XCCQRXFIFNQREM-XOEOCAAJSA-N 0 0 429.557 3.662 50 30 IHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OCC ZINC000012111589 519049771 /nfs/dbraw/zinc/04/97/71/519049771.db2.gz YXDMJWRYQWFVJL-QFIPXVFZSA-N 0 0 435.476 3.602 50 30 IHEARN C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 ZINC000046017730 519165399 /nfs/dbraw/zinc/16/53/99/519165399.db2.gz WJSQLWGIRPEFKI-UHFFFAOYSA-N 0 0 425.329 3.812 50 30 IHEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(OC)cc1 ZINC000009264630 519202888 /nfs/dbraw/zinc/20/28/88/519202888.db2.gz FJHZMASXDDAMKJ-UHFFFAOYSA-N 0 0 449.580 3.581 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000013129878 519205040 /nfs/dbraw/zinc/20/50/40/519205040.db2.gz UDKNNUHGANSEAD-UHFFFAOYSA-N 0 0 441.944 3.903 50 30 IHEARN C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccoc1C ZINC000022091110 519205518 /nfs/dbraw/zinc/20/55/18/519205518.db2.gz NKXSQCZUTMLLAR-UHFFFAOYSA-N 0 0 425.558 3.767 50 30 IHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1cccs1 ZINC000004196636 519205899 /nfs/dbraw/zinc/20/58/99/519205899.db2.gz KCHKSPCIEZMGAZ-CQSZACIVSA-N 0 0 433.603 3.558 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000021603089 519250390 /nfs/dbraw/zinc/25/03/90/519250390.db2.gz PBCICYHUOGECBU-QFBILLFUSA-N 0 0 428.558 3.860 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944508 519250540 /nfs/dbraw/zinc/25/05/40/519250540.db2.gz MXASTEDJTPCFIW-STQMWFEESA-N 0 0 433.603 3.644 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccccc2CC)c1C ZINC000064813546 519270452 /nfs/dbraw/zinc/27/04/52/519270452.db2.gz MHAMSBIKQVZECW-UHFFFAOYSA-N 0 0 427.508 3.796 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(C)cc2C)c1C ZINC000064813528 519271174 /nfs/dbraw/zinc/27/11/74/519271174.db2.gz HEZDHSJHUVFLMW-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN CC(C)N(CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)C1CCCCC1 ZINC000058195526 519636362 /nfs/dbraw/zinc/63/63/62/519636362.db2.gz OJQFRFLPZFDBIS-UHFFFAOYSA-N 0 0 448.633 3.919 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000022124247 519829063 /nfs/dbraw/zinc/82/90/63/519829063.db2.gz LVIVRTLEWDVYFY-MWTRTKDXSA-N 0 0 438.484 3.807 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002055247 519972541 /nfs/dbraw/zinc/97/25/41/519972541.db2.gz GCPIVAWFBJYDCH-QFIPXVFZSA-N 0 0 441.524 3.796 50 30 IHEARN CCOC(=O)C1=C(C)Nc2ccccc2NC1=NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000057735662 520506812 /nfs/dbraw/zinc/50/68/12/520506812.db2.gz ZNYDYLADEXIRLW-UHFFFAOYSA-N 0 0 439.415 3.566 50 30 IHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1 ZINC000012418491 520898245 /nfs/dbraw/zinc/89/82/45/520898245.db2.gz MLHYCGTWVVYIPV-UHFFFAOYSA-N 0 0 432.480 3.583 50 30 IHEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)C4CC4)c1)N(C)CC3)OCO2 ZINC000079190110 521885940 /nfs/dbraw/zinc/88/59/40/521885940.db2.gz RTTMYCWKMZVBTI-UHFFFAOYSA-N 0 0 434.492 3.793 50 30 biogenic IHEARN COc1cc(CN=Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc(OC)c1OC ZINC000012418476 521993866 /nfs/dbraw/zinc/99/38/66/521993866.db2.gz HQIBFHJBTGPDHJ-FSJBWODESA-N 0 0 438.875 3.917 50 30 IHEARN COc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000015931897 522022835 /nfs/dbraw/zinc/02/28/35/522022835.db2.gz VMTDWTPNWZBJID-IUXPMGMMSA-N 0 0 425.195 3.729 50 30 IHEARN COCCn1c(S[C@@H](C)C(=O)Nc2sccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000012770104 522075161 /nfs/dbraw/zinc/07/51/61/522075161.db2.gz CXKINVOBKAXMRL-NSHDSACASA-N 0 0 448.957 3.749 50 30 IHEARN COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1OCc1c(C)noc1C ZINC000021605930 522172722 /nfs/dbraw/zinc/17/27/22/522172722.db2.gz RMWUMDMPIPJESK-MRXNPFEDSA-N 0 0 449.463 3.935 50 30 IHEARN COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)ccc1OCc1c(C)noc1C ZINC000021605929 522172881 /nfs/dbraw/zinc/17/28/81/522172881.db2.gz RMWUMDMPIPJESK-INIZCTEOSA-N 0 0 449.463 3.935 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)c1 ZINC000012631428 522190182 /nfs/dbraw/zinc/19/01/82/522190182.db2.gz IQDYCZUOTQWUCT-UHFFFAOYSA-N 0 0 448.500 3.632 50 30 IHEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(F)cc1 ZINC000013573527 522828657 /nfs/dbraw/zinc/82/86/57/522828657.db2.gz ZDFPXHBVRDFAJX-IBGZPJMESA-N 0 0 434.533 3.753 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019804952 522882843 /nfs/dbraw/zinc/88/28/43/522882843.db2.gz HHOZRFFOHFQWQF-MZNJEOGPSA-N 0 0 447.487 3.959 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc(OC)c1OC ZINC000013568508 522921783 /nfs/dbraw/zinc/92/17/83/522921783.db2.gz GFFFOCPGMKUVHI-BBRMVZONSA-N 0 0 425.456 3.856 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Cl)c1 ZINC000009358250 523282826 /nfs/dbraw/zinc/28/28/26/523282826.db2.gz YCTYJIHLQZCFOL-HXUWFJFHSA-N 0 0 443.883 3.726 50 30 IHEARN COc1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3cc(Cl)ccc3C)S2)cc1 ZINC000017015559 523443952 /nfs/dbraw/zinc/44/39/52/523443952.db2.gz URSKNYMETFFQSP-CBVHTYNASA-N 0 0 430.917 3.607 50 30 IHEARN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(I)o3)S2)cc1 ZINC000018255038 523466855 /nfs/dbraw/zinc/46/68/55/523466855.db2.gz HANWMCJORHHSML-WQLSENKSSA-N 0 0 426.235 3.784 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2ccccc2Cl)cc1 ZINC000066088853 523548802 /nfs/dbraw/zinc/54/88/02/523548802.db2.gz GFEMQZYPPSJXJY-IBGZPJMESA-N 0 0 431.872 3.546 50 30 IHEARN COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000002520107 523774011 /nfs/dbraw/zinc/77/40/11/523774011.db2.gz SFERCQVGDRNVDT-OEAKJJBVSA-N 0 0 444.896 3.880 50 30 IHEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccnc2)cc1OC ZINC000001413350 523943734 /nfs/dbraw/zinc/94/37/34/523943734.db2.gz WELWJJOYEVOSDM-OAQYLSRUSA-N 0 0 434.448 3.513 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000035079476 524008042 /nfs/dbraw/zinc/00/80/42/524008042.db2.gz OKVQXVAYKDDNCZ-YNXJIDDESA-N 0 0 429.488 3.780 50 30 IHEARN Cc1ccc(C)c(NC(=NC(=O)c2cccc(N(C)C)c2)N2CCN(CCC#N)CC2)c1 ZINC000040451012 524117445 /nfs/dbraw/zinc/11/74/45/524117445.db2.gz YAQGFBFMCCNNHP-UHFFFAOYSA-N 0 0 432.572 3.509 50 30 IHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)n1 ZINC000012555563 524200512 /nfs/dbraw/zinc/20/05/12/524200512.db2.gz DSBWWNKDBMXORW-SFHVURJKSA-N 0 0 449.454 3.936 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3F)CC2)o1 ZINC000012418780 524321336 /nfs/dbraw/zinc/32/13/36/524321336.db2.gz PIFAKGSWTFMKRT-ZHACJKMWSA-N 0 0 432.455 3.827 50 30 IHEARN Cc1ccc(Cl)cc1N1CCN(C(N)=NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000020857257 524730392 /nfs/dbraw/zinc/73/03/92/524730392.db2.gz MFOVPYOFFAERQG-UHFFFAOYSA-N 0 0 442.972 3.627 50 30 IHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000009559925 524892917 /nfs/dbraw/zinc/89/29/17/524892917.db2.gz HFELAMOWANQNQS-QAPCUYQASA-N 0 0 437.492 3.725 50 30 IHEARN C[C@H]1Cc2cc(C3=NN/C(=N\c4ccc(Cl)cc4)SC3)ccc2N1S(C)(=O)=O ZINC000012797678 524980574 /nfs/dbraw/zinc/98/05/74/524980574.db2.gz KQWHBKTVLJVVFI-LBPRGKRZSA-N 0 0 434.974 3.779 50 30 IHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000013568668 525235853 /nfs/dbraw/zinc/23/58/53/525235853.db2.gz ITYMFLYXARBMID-QAPCUYQASA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321661 525267870 /nfs/dbraw/zinc/26/78/70/525267870.db2.gz XGFQSSPXBYORQZ-ZMZPIMSZSA-N 0 0 438.440 3.668 50 30 IHEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000035828569 525274730 /nfs/dbraw/zinc/27/47/30/525274730.db2.gz RJBLNDDUWYPSEN-PAHOUZJPSA-N 0 0 449.510 3.941 50 30 IHEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)N4CCOCC4)c3C)C1=O)cn2C ZINC000009422995 525597070 /nfs/dbraw/zinc/59/70/70/525597070.db2.gz SYIFCUOOXYHXKN-WSDLNYQXSA-N 0 0 448.475 3.943 50 30 IHEARN C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012978961 525929846 /nfs/dbraw/zinc/92/98/46/525929846.db2.gz XEHNOLWDBWLPJN-OAHLLOKOSA-N 0 0 440.466 3.529 50 30 IHEARN O=C(CCC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013074373 526387704 /nfs/dbraw/zinc/38/77/04/526387704.db2.gz CPXLVFRWEJDQEQ-UHFFFAOYSA-N 0 0 427.526 3.539 50 30 IHEARN N#CCCN(C(=O)COC(=O)c1cc2c(nc3sccn23)s1)c1ccc(F)cc1 ZINC000009549604 526450181 /nfs/dbraw/zinc/45/01/81/526450181.db2.gz ZSNKTGVCGJDSSM-UHFFFAOYSA-N 0 0 428.470 3.853 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000009187533 526606294 /nfs/dbraw/zinc/60/62/94/526606294.db2.gz DBLBXGQHUZWWIB-NCUQJHPUSA-N 0 0 448.997 3.570 50 30 IHEARN N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccccc5)csc4[nH]3)CC2)cc1 ZINC000022804282 526615777 /nfs/dbraw/zinc/61/57/77/526615777.db2.gz QFQYZUUWKUWBPG-UHFFFAOYSA-N 0 0 441.560 3.841 50 30 IHEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1Cl ZINC000032942980 526652817 /nfs/dbraw/zinc/65/28/17/526652817.db2.gz OIZZIPOPGFNKBH-UHFFFAOYSA-N 0 0 442.859 3.906 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1cccnc1 ZINC000012421215 526785743 /nfs/dbraw/zinc/78/57/43/526785743.db2.gz MYRJWCYMKKGVDE-UHFFFAOYSA-N 0 0 437.525 3.785 50 30 IHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccncc1 ZINC000021721980 526827312 /nfs/dbraw/zinc/82/73/12/526827312.db2.gz DBUDBHDDUHCHGG-VWLOTQADSA-N 0 0 428.492 3.971 50 30 IHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1cccnc1 ZINC000021721952 526827487 /nfs/dbraw/zinc/82/74/87/526827487.db2.gz HAQKWQIOLOKTAA-VWLOTQADSA-N 0 0 428.492 3.971 50 30 IHEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000009424473 527427099 /nfs/dbraw/zinc/42/70/99/527427099.db2.gz FFHYMCPJSALVKH-OCSSWDANSA-N 0 0 449.518 3.807 50 30 IHEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)NCc1ccccc1Cl)C(F)(F)F ZINC000002636232 527598081 /nfs/dbraw/zinc/59/80/81/527598081.db2.gz JULTXYKLRQMAEP-MDZDMXLPSA-N 0 0 440.805 3.870 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000013690095 527607982 /nfs/dbraw/zinc/60/79/82/527607982.db2.gz WRYXFHHJIOOFET-HXUWFJFHSA-N 0 0 436.899 3.864 50 30 IHEARN O=C(/C=C\c1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000096792330 527656029 /nfs/dbraw/zinc/65/60/29/527656029.db2.gz OIIMLMNBVXEGLU-WZUFQYTHSA-N 0 0 427.522 3.919 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000000657434 555525434 /nfs/dbraw/zinc/52/54/34/555525434.db2.gz ZZPYOCDZORZEGZ-OEAKJJBVSA-N 0 0 444.896 3.880 50 30 IHEARN COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000861434 555572740 /nfs/dbraw/zinc/57/27/40/555572740.db2.gz KEQIRXZPJAGGIQ-VBKZILBWSA-N 0 0 447.915 3.744 50 30 biogenic IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000984361 555594165 /nfs/dbraw/zinc/59/41/65/555594165.db2.gz QMAGJLZBLKEHOK-FQEVSTJZSA-N 0 0 435.476 3.844 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203745 555679671 /nfs/dbraw/zinc/67/96/71/555679671.db2.gz ZHRONQWFOSFDES-UWJYYQICSA-N 0 0 440.496 3.921 50 30 IHEARN O=C(N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2)c1ccccc1F ZINC000002863531 555846055 /nfs/dbraw/zinc/84/60/55/555846055.db2.gz YFKIDVREJVMMSK-JOCHJYFZSA-N 0 0 446.400 3.906 50 30 IHEARN COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(C)=O ZINC000003612609 555940826 /nfs/dbraw/zinc/94/08/26/555940826.db2.gz BECMJCXCJSUXTD-OAQYLSRUSA-N 0 0 438.446 3.764 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C1=O ZINC000006173523 556079295 /nfs/dbraw/zinc/07/92/95/556079295.db2.gz AFJZMLNFVQBISR-MFOYZWKCSA-N 0 0 440.433 3.867 50 30 IHEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000006191027 556080041 /nfs/dbraw/zinc/08/00/41/556080041.db2.gz XYJGNRXZZMAXEL-INIZCTEOSA-N 0 0 439.430 3.822 50 30 IHEARN COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccco3)c(=O)n21 ZINC000008425860 556168644 /nfs/dbraw/zinc/16/86/44/556168644.db2.gz MANTVZJKFXTYTI-CEMPLAKHSA-N 0 0 444.512 3.579 50 30 IHEARN COc1ccccc1OCCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000097414873 556193550 /nfs/dbraw/zinc/19/35/50/556193550.db2.gz IRIVGIGWXIJXFJ-KRQKXCKJSA-N 0 0 443.499 3.981 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000008926859 556234530 /nfs/dbraw/zinc/23/45/30/556234530.db2.gz QTJIAFZWBDDYCM-IBGZPJMESA-N 0 0 431.872 3.669 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009008363 556240224 /nfs/dbraw/zinc/24/02/24/556240224.db2.gz OEYGOXQXBXVXKR-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1 ZINC000009087143 556245501 /nfs/dbraw/zinc/24/55/01/556245501.db2.gz PJOKLKHGODBERS-MRXNPFEDSA-N 0 0 436.689 3.673 50 30 IHEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009359269 556285380 /nfs/dbraw/zinc/28/53/80/556285380.db2.gz KQHXENJUAYRPLZ-IBGZPJMESA-N 0 0 429.538 3.633 50 30 IHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000009559978 556299139 /nfs/dbraw/zinc/29/91/39/556299139.db2.gz UGPYHPJZXIOTCS-YJBOKZPZSA-N 0 0 437.492 3.725 50 30 IHEARN CCn1c(SCC(=O)NCCSCc2ccccc2C#N)nnc1-c1ccccc1 ZINC000032736465 556306249 /nfs/dbraw/zinc/30/62/49/556306249.db2.gz JGMPGAXOCYXQNQ-UHFFFAOYSA-N 0 0 437.594 3.978 50 30 IHEARN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCO ZINC000013905030 556331646 /nfs/dbraw/zinc/33/16/46/556331646.db2.gz ZQLIAKJHIRHCFA-XIIQHIPDSA-N 0 0 433.932 3.577 50 30 biogenic,in-vitro IHEARN CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)c(Br)c1 ZINC000032770702 556334846 /nfs/dbraw/zinc/33/48/46/556334846.db2.gz OJXUOHTWHUGMQC-UHFFFAOYSA-N 0 0 444.690 3.919 50 30 IHEARN COC(=O)c1c(C)c([C@@H](C)C#N)sc1NC(=O)c1nn(-c2cccc(C)c2)ccc1=O ZINC000012062553 556395797 /nfs/dbraw/zinc/39/57/97/556395797.db2.gz QSEWYAOZCPCLKI-ZDUSSCGKSA-N 0 0 436.493 3.577 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000032674701 556415397 /nfs/dbraw/zinc/41/53/97/556415397.db2.gz CIDDSWVAWOCILT-AWEZNQCLSA-N 0 0 449.573 3.923 50 30 IHEARN N#C[C@@H](c1nc2ccccc2nc1NCCc1cccnc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032829431 556416094 /nfs/dbraw/zinc/41/60/94/556416094.db2.gz MUVZDSGFMWEWLS-NRFANRHFSA-N 0 0 447.495 3.857 50 30 IHEARN Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)ccc1C(C)C ZINC000015634523 556539288 /nfs/dbraw/zinc/53/92/88/556539288.db2.gz YMXZIMKOBRPLIG-UHFFFAOYSA-N 0 0 429.542 3.607 50 30 IHEARN COc1ccc(-n2cnnc2SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1 ZINC000032908481 556564834 /nfs/dbraw/zinc/56/48/34/556564834.db2.gz LEHVUGDDOUZKEM-UHFFFAOYSA-N 0 0 441.516 3.802 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000015934793 556565653 /nfs/dbraw/zinc/56/56/53/556565653.db2.gz GZKWNXNTDIWVOX-HXOBKFHXSA-N 0 0 443.503 3.875 50 30 IHEARN CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CN=C(c1ccccc1)c1ccccc1)[C@@H]3C2 ZINC000034556545 556579571 /nfs/dbraw/zinc/57/95/71/556579571.db2.gz GWFWLGONUVZQPT-DNRQZRRGSA-N 0 0 436.577 3.891 50 30 IHEARN CCc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1c(C)nn(C)c1C ZINC000032972446 556590706 /nfs/dbraw/zinc/59/07/06/556590706.db2.gz KTPYHIVQXIIPOW-UHFFFAOYSA-N 0 0 433.512 3.726 50 30 IHEARN CCOc1ccc(NC(=NC(=O)c2ccc(OC)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972728 556591508 /nfs/dbraw/zinc/59/15/08/556591508.db2.gz XGKSCOXWHZJUAJ-UHFFFAOYSA-N 0 0 435.528 3.842 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)ccc2OC)cc1 ZINC000032972743 556591544 /nfs/dbraw/zinc/59/15/44/556591544.db2.gz RMMOYAWSZYJSIO-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000100610323 556630980 /nfs/dbraw/zinc/63/09/80/556630980.db2.gz BFXIJQULXBQDTO-MOBKVPTQSA-N 0 0 446.434 3.614 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)NCC1(c2ccccc2)CC1 ZINC000032920824 556640639 /nfs/dbraw/zinc/64/06/39/556640639.db2.gz NLPUKHNQJKNBDU-UHFFFAOYSA-N 0 0 429.314 3.946 50 30 IHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000016779326 556641031 /nfs/dbraw/zinc/64/10/31/556641031.db2.gz VEUSKZRMDWZUKH-KRWDZBQOSA-N 0 0 437.521 3.977 50 30 IHEARN C[C@@H](C#N)CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 ZINC000032928122 556656578 /nfs/dbraw/zinc/65/65/78/556656578.db2.gz FICXCUVOTGSLIT-AWEZNQCLSA-N 0 0 430.302 3.698 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000017991002 556681151 /nfs/dbraw/zinc/68/11/51/556681151.db2.gz BTLLDWUIUBBWFG-OAQYLSRUSA-N 0 0 434.423 3.713 50 30 IHEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000018208153 556686910 /nfs/dbraw/zinc/68/69/10/556686910.db2.gz QDAKGKUVLABXHW-QGZVFWFLSA-N 0 0 431.901 3.731 50 30 IHEARN O=C(N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944607 556815147 /nfs/dbraw/zinc/81/51/47/556815147.db2.gz HYKLUXGMNPOIOG-UHFFFAOYSA-N 0 0 433.164 3.584 50 30 IHEARN CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000019646564 556840494 /nfs/dbraw/zinc/84/04/94/556840494.db2.gz NNBLWKYCJQPZED-VXLYETTFSA-N 0 0 447.738 3.822 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000019857881 556931806 /nfs/dbraw/zinc/93/18/06/556931806.db2.gz ZKURANFXYXMRLU-LLSQANQASA-N 0 0 443.546 3.743 50 30 IHEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)oc21 ZINC000097968792 556988743 /nfs/dbraw/zinc/98/87/43/556988743.db2.gz RIEXCVFJQOLVQC-HXUWFJFHSA-N 0 0 447.447 3.900 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCC[NH+](C)C ZINC000020309218 557007213 /nfs/dbraw/zinc/00/72/13/557007213.db2.gz GVLRBZOIRRUWAL-FQEVSTJZSA-N 0 0 444.915 3.584 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NC[C@H]1CCCO1 ZINC000046129772 557039522 /nfs/dbraw/zinc/03/95/22/557039522.db2.gz FOIBSLSRXIWCER-GOSISDBHSA-N 0 0 430.936 3.792 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2C)cc(OC)c1OC ZINC000046130208 557039645 /nfs/dbraw/zinc/03/96/45/557039645.db2.gz GVWLGWWPHGVEFR-GOSISDBHSA-N 0 0 441.528 3.706 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2C)cc(OC)c1OC ZINC000046130104 557039668 /nfs/dbraw/zinc/03/96/68/557039668.db2.gz WRYBQGJMRWGGFE-GOSISDBHSA-N 0 0 441.528 3.706 50 30 IHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1 ZINC000046133583 557040512 /nfs/dbraw/zinc/04/05/12/557040512.db2.gz BASUAOLLMPRXTB-UHFFFAOYSA-N 0 0 428.964 3.741 50 30 IHEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc1 ZINC000046140701 557042049 /nfs/dbraw/zinc/04/20/49/557042049.db2.gz SPNSXKKHDFVONB-SFHVURJKSA-N 0 0 426.536 3.869 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)c1 ZINC000046132918 557042622 /nfs/dbraw/zinc/04/26/22/557042622.db2.gz AEOIKZCNMPUKEV-IBGZPJMESA-N 0 0 428.920 3.984 50 30 IHEARN Cc1ccc(-c2ncc(C#N)c(=O)n2CC(=O)Nc2ccc(C)cc2Br)cc1 ZINC000049006172 557084764 /nfs/dbraw/zinc/08/47/64/557084764.db2.gz AEOFDRINGGJION-UHFFFAOYSA-N 0 0 437.297 3.800 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000002671803 557119482 /nfs/dbraw/zinc/11/94/82/557119482.db2.gz CMIYLQCRKZLKSO-GHRIWEEISA-N 0 0 440.594 3.626 50 30 IHEARN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc21 ZINC000009263558 557184860 /nfs/dbraw/zinc/18/48/60/557184860.db2.gz HFJZRVHPPVFKNC-UHFFFAOYSA-N 0 0 436.537 3.733 50 30 IHEARN COC(=O)c1sccc1-c1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)o1 ZINC000100381956 557259397 /nfs/dbraw/zinc/25/93/97/557259397.db2.gz HZTOJHPPSRPHQA-LJQANCHMSA-N 0 0 427.478 3.936 50 30 IHEARN C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1 ZINC000072268219 557260096 /nfs/dbraw/zinc/26/00/96/557260096.db2.gz SDXSVHFEDGWATC-XMSQKQJNSA-N 0 0 437.515 3.892 50 30 IHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCC(OCC)CC1 ZINC000101433442 557285364 /nfs/dbraw/zinc/28/53/64/557285364.db2.gz JANVYMUWGKTULN-OAQYLSRUSA-N 0 0 439.641 3.685 50 30 IHEARN COc1ccc(OC)c(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1 ZINC000101446322 557285673 /nfs/dbraw/zinc/28/56/73/557285673.db2.gz OTMVZQKRSSQWIA-BRBBDLJVSA-N 0 0 439.537 3.774 50 30 IHEARN C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000014247651 557329833 /nfs/dbraw/zinc/32/98/33/557329833.db2.gz SVDGBVNWZLGSNN-VWLOTQADSA-N 0 0 425.444 3.921 50 30 IHEARN C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000014359079 557335760 /nfs/dbraw/zinc/33/57/60/557335760.db2.gz NCPVYTLKBVIBBH-OAHLLOKOSA-N 0 0 441.534 3.851 50 30 IHEARN O=C1C(=NNc2ccccc2F)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000100183928 557352561 /nfs/dbraw/zinc/35/25/61/557352561.db2.gz ICEKHUMWPQWXTE-XLVZBRSZSA-N 0 0 443.526 3.764 50 30 IHEARN COc1cc(OC)c([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000102577963 557355208 /nfs/dbraw/zinc/35/52/08/557355208.db2.gz XBRTVMWWMOPCJV-OAQYLSRUSA-N 0 0 447.491 3.756 50 30 IHEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 ZINC000102706347 557366564 /nfs/dbraw/zinc/36/65/64/557366564.db2.gz LKTCECPFBNJIFW-UMBYXPAUSA-N 0 0 433.533 3.868 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1 ZINC000102741399 557375902 /nfs/dbraw/zinc/37/59/02/557375902.db2.gz NBTSOWQDHWYCDF-YDJIHCHBSA-N 0 0 435.867 3.761 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102737824 557379781 /nfs/dbraw/zinc/37/97/81/557379781.db2.gz OLVFSKWHDRCTIS-SELCWUDQSA-N 0 0 440.500 3.608 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1 ZINC000102771524 557381831 /nfs/dbraw/zinc/38/18/31/557381831.db2.gz ZOHNOPOXQHYKFC-MVQGBCMBSA-N 0 0 449.532 3.780 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102798801 557389440 /nfs/dbraw/zinc/38/94/40/557389440.db2.gz DAMLXAHREYMWCF-SELCWUDQSA-N 0 0 430.844 3.706 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102800937 557390408 /nfs/dbraw/zinc/39/04/08/557390408.db2.gz NFBPXBBRECBDCM-MRJHHRETSA-N 0 0 425.481 3.934 50 30 IHEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000100279844 557397065 /nfs/dbraw/zinc/39/70/65/557397065.db2.gz XUKUVOLVEVRXSI-MLVIZHJXSA-N 0 0 431.901 3.717 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCC(C)CC2)SC1=S ZINC000033436273 557397576 /nfs/dbraw/zinc/39/75/76/557397576.db2.gz HQRZSGZURSESDK-SFQUDFHCSA-N 0 0 440.594 3.626 50 30 IHEARN C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000013956009 557397956 /nfs/dbraw/zinc/39/79/56/557397956.db2.gz KVENZXACLJITOT-UHFFFAOYSA-N 0 0 433.946 3.730 50 30 IHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102891396 557405857 /nfs/dbraw/zinc/40/58/57/557405857.db2.gz JYCOZDSOIAFOAQ-MRJHHRETSA-N 0 0 425.481 3.639 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102894283 557406046 /nfs/dbraw/zinc/40/60/46/557406046.db2.gz FYMZCJBWYOYFTD-JBCNATCCSA-N 0 0 435.407 3.812 50 30 IHEARN N#Cc1ccccc1Cn1cnc2c1c(=O)n(C1CCCC1)c(=O)n2-c1ccc(F)cc1F ZINC000108402130 557542755 /nfs/dbraw/zinc/54/27/55/557542755.db2.gz HCEPQXDOQYMVIL-UHFFFAOYSA-N 0 0 447.445 3.662 50 30 IHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000226968697 557811571 /nfs/dbraw/zinc/81/15/71/557811571.db2.gz SSQPPXHJFXBZCY-XGHQBKJUSA-N 0 0 436.537 3.590 50 30 IHEARN COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1 ZINC000012421185 557837686 /nfs/dbraw/zinc/83/76/86/557837686.db2.gz QKYMKULVYGLHLI-UHFFFAOYSA-N 0 0 438.509 3.618 50 30 IHEARN CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000034688179 557848402 /nfs/dbraw/zinc/84/84/02/557848402.db2.gz AYAVLPDBFMPEBC-QGOAFFKASA-N 0 0 444.626 3.947 50 30 IHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1 ZINC000003341797 562934450 /nfs/dbraw/zinc/93/44/50/562934450.db2.gz NJJHXZIYESKPII-UHFFFAOYSA-N 0 0 426.494 3.600 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1c3c(ccc1C)C(C)=CC(C)(C)N3C2=O ZINC000004294842 562943037 /nfs/dbraw/zinc/94/30/37/562943037.db2.gz QQXKAAISZOUIHS-SANMLTNESA-N 0 0 448.519 3.546 50 30 IHEARN C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 ZINC000008591000 562951939 /nfs/dbraw/zinc/95/19/39/562951939.db2.gz PMBUETVGFPNJAE-QFIPXVFZSA-N 0 0 441.894 3.630 50 30 IHEARN C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 ZINC000008590998 562951946 /nfs/dbraw/zinc/95/19/46/562951946.db2.gz PMBUETVGFPNJAE-JOCHJYFZSA-N 0 0 441.894 3.630 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(C)c(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c1 ZINC000008687757 562963061 /nfs/dbraw/zinc/96/30/61/562963061.db2.gz NIKMUXKMYHHFHW-UHFFFAOYSA-N 0 0 434.949 3.601 50 30 IHEARN CN1C[C@H](c2ccc(C#N)cc2)[C@@]2(COc3ccccc3C2=O)[C@]12c1ccccc1NC2=O ZINC000013142073 562985264 /nfs/dbraw/zinc/98/52/64/562985264.db2.gz UUCOFJBOCYGMSM-SACAOSOOSA-N 0 0 435.483 3.697 50 30 IHEARN COc1ccccc1CNC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000020064565 563023474 /nfs/dbraw/zinc/02/34/74/563023474.db2.gz KKLGJQYLQBJYML-UHFFFAOYSA-N 0 0 435.534 3.553 50 30 IHEARN Cn1c2ccccc2nc1-c1c(N)n(Nc2cccc(Cl)c2)c2nc(C#N)c(C#N)nc21 ZINC000000937434 568637664 /nfs/dbraw/zinc/63/76/64/568637664.db2.gz HTZYYVZFVMGFDP-UHFFFAOYSA-N 0 0 439.870 3.839 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000000959789 568646458 /nfs/dbraw/zinc/64/64/58/568646458.db2.gz DLBJIFXLGUARDF-OAHLLOKOSA-N 0 0 426.498 3.991 50 30 IHEARN COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)C2)cc1Cl ZINC000001061439 568655297 /nfs/dbraw/zinc/65/52/97/568655297.db2.gz QTYVFRHZUDENIZ-QGZVFWFLSA-N 0 0 431.901 3.911 50 30 IHEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=S)SC1(C)C ZINC000015134500 568663767 /nfs/dbraw/zinc/66/37/67/568663767.db2.gz PBTBFOWOYBXYSB-QVCFGMGWSA-N 0 0 441.535 3.826 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000001178564 568735910 /nfs/dbraw/zinc/73/59/10/568735910.db2.gz DMLWSTWMFPVYSI-SFQUDFHCSA-N 0 0 427.478 3.953 50 30 IHEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O ZINC000003390585 568748282 /nfs/dbraw/zinc/74/82/82/568748282.db2.gz RLDCJYFNUNNDNJ-UHFFFAOYSA-N 0 0 440.883 3.722 50 30 IHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccccc2)c1 ZINC000015344021 568758343 /nfs/dbraw/zinc/75/83/43/568758343.db2.gz NMIVMXWYPUVLQW-UHFFFAOYSA-N 0 0 440.528 3.943 50 30 IHEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 ZINC000001417467 568791039 /nfs/dbraw/zinc/79/10/39/568791039.db2.gz YEBXMQWDSOWYKJ-INIZCTEOSA-N 0 0 430.251 3.902 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1F ZINC000016731205 568792584 /nfs/dbraw/zinc/79/25/84/568792584.db2.gz JXHVVESUJMJCJQ-NRFANRHFSA-N 0 0 434.423 3.713 50 30 IHEARN C=CCn1c(Cc2ccccc2)nnc1SCc1cccc(C(=O)N2CCN(C)CC2)c1 ZINC000085409393 568817839 /nfs/dbraw/zinc/81/78/39/568817839.db2.gz VJLUPPOGSQQHIR-UHFFFAOYSA-N 0 0 447.608 3.735 50 30 IHEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1 ZINC000009232957 568818324 /nfs/dbraw/zinc/81/83/24/568818324.db2.gz XHPYEXOSTZJDDY-QGOAFFKASA-N 0 0 426.519 3.806 50 30 IHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O ZINC000016903603 568830385 /nfs/dbraw/zinc/83/03/85/568830385.db2.gz QBGCWXKGTMHXJJ-IRXDYDNUSA-N 0 0 425.916 3.632 50 30 IHEARN C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCC3 ZINC000001113728 568833284 /nfs/dbraw/zinc/83/32/84/568833284.db2.gz SQOYTBONANZXSE-UHFFFAOYSA-N 0 0 425.579 3.931 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(CCC)s3)nc21 ZINC000002189906 568834660 /nfs/dbraw/zinc/83/46/60/568834660.db2.gz BWMYOQDBCBHHGD-UHFFFAOYSA-N 0 0 425.543 3.700 50 30 IHEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccc(Br)cc1 ZINC000002235631 568834856 /nfs/dbraw/zinc/83/48/56/568834856.db2.gz CJUNTPAJCVNNCC-UHFFFAOYSA-N 0 0 430.283 3.847 50 30 IHEARN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OCc1ccc(Br)cc1 ZINC000006143391 568845595 /nfs/dbraw/zinc/84/55/95/568845595.db2.gz YCEZRWFOTAZJPN-SSDVNMTOSA-N 0 0 443.301 3.874 50 30 IHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)ccc1OC)C1=C(CCCC1=O)N2 ZINC000006143643 568845842 /nfs/dbraw/zinc/84/58/42/568845842.db2.gz CGWKALHZGXSYNQ-KRWDZBQOSA-N 0 0 427.526 3.854 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000032579614 568866112 /nfs/dbraw/zinc/86/61/12/568866112.db2.gz AMWPFWMZGOGQGT-AWEZNQCLSA-N 0 0 443.504 3.726 50 30 IHEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCC#N ZINC000006196136 568877012 /nfs/dbraw/zinc/87/70/12/568877012.db2.gz XKOZHCMFBBWVFN-OAQYLSRUSA-N 0 0 430.460 3.729 50 30 IHEARN Cc1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)c(Cl)cc1Cl ZINC000090607661 568890403 /nfs/dbraw/zinc/89/04/03/568890403.db2.gz IEPCRVDOXUGKFE-UHFFFAOYSA-N 0 0 426.325 3.801 50 30 IHEARN CCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O ZINC000001775420 568906564 /nfs/dbraw/zinc/90/65/64/568906564.db2.gz LLVVIIXPRHDGGV-UHFFFAOYSA-N 0 0 430.568 3.613 50 30 IHEARN COc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC ZINC000001838564 568916345 /nfs/dbraw/zinc/91/63/45/568916345.db2.gz KGFXKYRHJXECPG-QGZVFWFLSA-N 0 0 431.448 3.574 50 30 IHEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000248176592 568919077 /nfs/dbraw/zinc/91/90/77/568919077.db2.gz ZKCIZRUNBYAAHG-PSELDJGJSA-N 0 0 434.499 3.636 50 30 IHEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2OCC)cc1 ZINC000004330381 568940016 /nfs/dbraw/zinc/94/00/16/568940016.db2.gz UXCWLSRKHBIRQE-BUVRLJJBSA-N 0 0 429.542 3.911 50 30 IHEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167565 568968600 /nfs/dbraw/zinc/96/86/00/568968600.db2.gz NLJCTPJNZMJOMD-XMMPIXPASA-N 0 0 433.533 3.642 50 30 IHEARN CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1nc(-c2cccc(C)c2)no1 ZINC000065099738 569105311 /nfs/dbraw/zinc/10/53/11/569105311.db2.gz KUQLAEYVIRIMBZ-UHFFFAOYSA-N 0 0 445.508 3.926 50 30 IHEARN COc1cccc(NC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)c1 ZINC000065132301 569109797 /nfs/dbraw/zinc/10/97/97/569109797.db2.gz QDQIDNQWNFBHRN-UHFFFAOYSA-N 0 0 432.465 3.533 50 30 IHEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1 ZINC000089666017 569160893 /nfs/dbraw/zinc/16/08/93/569160893.db2.gz HYIDFNQEVNOBJR-UHFFFAOYSA-N 0 0 449.536 3.660 50 30 IHEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(C)cc1 ZINC000252621598 569201664 /nfs/dbraw/zinc/20/16/64/569201664.db2.gz NCLMMYWRHPOENB-UHFFFAOYSA-N 0 0 438.505 3.925 50 30 IHEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(CC)C2=O)ccc1OCC(N)=O ZINC000252622915 569202041 /nfs/dbraw/zinc/20/20/41/569202041.db2.gz OFTAZRVCBGBFIM-GIFQUSADSA-N 0 0 425.510 3.573 50 30 IHEARN CCc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000252625144 569202984 /nfs/dbraw/zinc/20/29/84/569202984.db2.gz QEFRAEGXGPPVET-UHFFFAOYSA-N 0 0 433.331 3.714 50 30 IHEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(/C=N\CCO)c4ccccc4C3c3ccccc32)cc1 ZINC000252624909 569203052 /nfs/dbraw/zinc/20/30/52/569203052.db2.gz PXYJASOTVKPJHJ-RZWMMYCTSA-N 0 0 436.511 3.609 50 30 IHEARN COc1cccc(/C=N/n2c(C)nc3c4cc(Br)ccc4[nH]c3c2=O)c1OC ZINC000002222222 569204612 /nfs/dbraw/zinc/20/46/12/569204612.db2.gz DQFQTFWSTRXLRF-LSHDLFTRSA-N 0 0 441.285 3.848 50 30 IHEARN CC1(C)c2ccccc2N(CC(=O)NCC#N)[C@@]12C=Cc1ccc(Br)cc1O2 ZINC000002257338 569215332 /nfs/dbraw/zinc/21/53/32/569215332.db2.gz GERMWBFUXVAZLZ-JOCHJYFZSA-N 0 0 438.325 3.989 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1Cc1ccccc1 ZINC000027490360 569215612 /nfs/dbraw/zinc/21/56/12/569215612.db2.gz AMWUMVSISRHNRF-UHFFFAOYSA-N 0 0 429.461 3.881 50 30 IHEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000002371832 569289118 /nfs/dbraw/zinc/28/91/18/569289118.db2.gz NJNFGQQNULMOMK-UHFFFAOYSA-N 0 0 437.448 3.868 50 30 IHEARN CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426821 569296095 /nfs/dbraw/zinc/29/60/95/569296095.db2.gz GLNSALNGMJNQBM-UHFFFAOYSA-N 0 0 433.537 3.943 50 30 IHEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)c1 ZINC000002419048 569301748 /nfs/dbraw/zinc/30/17/48/569301748.db2.gz DEFFKCLBXAWQTG-VULFUBBASA-N 0 0 442.504 3.585 50 30 IHEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc32)c1 ZINC000002440928 569304168 /nfs/dbraw/zinc/30/41/68/569304168.db2.gz ABOGNPDGGQWELQ-VULFUBBASA-N 0 0 442.504 3.585 50 30 IHEARN CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1 ZINC000012661275 569304844 /nfs/dbraw/zinc/30/48/44/569304844.db2.gz OQYPQCQNRCWUEG-JMQOTJPYSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN CC(=O)N1CCN(c2cccc(NC(=O)[C@@H](C)n3ccc4ccccc4c3=O)c2C)C1=O ZINC000328591484 569316934 /nfs/dbraw/zinc/31/69/34/569316934.db2.gz JHENMNMPHGRNOT-MRXNPFEDSA-N 0 0 432.480 3.948 50 30 IHEARN Cc1cc(=O)n2[nH]c(NC(=O)[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)nc2n1 ZINC000328595033 569317708 /nfs/dbraw/zinc/31/77/08/569317708.db2.gz IXFPYNNQJFAOMW-DCJJRUGTSA-N 0 0 426.521 3.512 50 30 IHEARN C[Si](C)(C)CCCNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br ZINC000328597446 569318096 /nfs/dbraw/zinc/31/80/96/569318096.db2.gz HIZNZZSXDAMKRF-UHFFFAOYSA-N 0 0 433.444 3.923 50 30 IHEARN C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000079071951 569324581 /nfs/dbraw/zinc/32/45/81/569324581.db2.gz MUHIQXHCIHXQHX-QFIPXVFZSA-N 0 0 444.438 3.567 50 30 IHEARN CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020101042 569334015 /nfs/dbraw/zinc/33/40/15/569334015.db2.gz VHAQDAGMPLAUAM-OAQYLSRUSA-N 0 0 440.565 3.611 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308943 569359672 /nfs/dbraw/zinc/35/96/72/569359672.db2.gz KBWSAEKCGARADP-FQEVSTJZSA-N 0 0 428.916 3.884 50 30 IHEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccs1 ZINC000020310262 569360062 /nfs/dbraw/zinc/36/00/62/569360062.db2.gz RLPAWTVALNFNGK-HXUWFJFHSA-N 0 0 444.553 3.773 50 30 IHEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccc(F)cc2F)c1 ZINC000096281327 569389933 /nfs/dbraw/zinc/38/99/33/569389933.db2.gz ZJIYIAUHFIRGGU-UHFFFAOYSA-N 0 0 447.445 3.662 50 30 IHEARN N#Cc1cc2c(nc1SCC(=O)OC1CCN(C(=O)Nc3ccccc3)CC1)CCC2 ZINC000215747701 569415236 /nfs/dbraw/zinc/41/52/36/569415236.db2.gz IFVITMYMVSGWTD-UHFFFAOYSA-N 0 0 436.537 3.774 50 30 IHEARN CCOc1ccc(-c2nc(CN3CCN(c4cc(C#N)ccn4)CC3)cs2)cc1OC ZINC000029452226 569430262 /nfs/dbraw/zinc/43/02/62/569430262.db2.gz WDJQQAXWOKBAKA-UHFFFAOYSA-N 0 0 435.553 3.806 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCCc1ccc(F)cc1)sc1c2CCC1 ZINC000003267085 569443431 /nfs/dbraw/zinc/44/34/31/569443431.db2.gz FMVBJLZLSZUDIN-UHFFFAOYSA-N 0 0 443.569 3.723 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCC(F)(F)F)CCCCC3 ZINC000003341307 569446894 /nfs/dbraw/zinc/44/68/94/569446894.db2.gz YFZRZCJZIUDFRG-UHFFFAOYSA-N 0 0 431.505 3.684 50 30 IHEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1 ZINC000058159222 569448824 /nfs/dbraw/zinc/44/88/24/569448824.db2.gz GQXXZXHPEHGNLB-UHFFFAOYSA-N 0 0 442.884 3.604 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1sccc1C(N)=O ZINC000003406759 569449916 /nfs/dbraw/zinc/44/99/16/569449916.db2.gz LQKOHGZIOODPHX-UHFFFAOYSA-N 0 0 437.502 3.665 50 30 IHEARN CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CCCCC2)(C(=O)OCC)C(F)(F)F ZINC000003671791 569456040 /nfs/dbraw/zinc/45/60/40/569456040.db2.gz HZLZDJCCAHCOFB-KRWDZBQOSA-N 0 0 433.452 3.868 50 30 IHEARN O=[N+]([O-])c1ccccc1C=NN=c1nc(N2CCCCCC2)[nH]c(N2CCCCCC2)n1 ZINC000008871997 569480862 /nfs/dbraw/zinc/48/08/62/569480862.db2.gz NXEBKUPPRXTCIW-HAVVHWLPSA-N 0 0 438.536 3.987 50 30 IHEARN N#Cc1ccc(N2CCC(C(=O)NCc3cccnc3Oc3cccc(F)c3)CC2)nc1 ZINC000040094337 569487474 /nfs/dbraw/zinc/48/74/74/569487474.db2.gz QYZMLRZPGHXYLF-UHFFFAOYSA-N 0 0 431.471 3.812 50 30 IHEARN COc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000008951916 569489938 /nfs/dbraw/zinc/48/99/38/569489938.db2.gz WVCKPCRZGRZTBS-UHFFFAOYSA-N 0 0 449.532 3.904 50 30 IHEARN N#Cc1ccc([C@@H]2[C@@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000040157677 569494306 /nfs/dbraw/zinc/49/43/06/569494306.db2.gz SHYOBVQJOSTMBB-PWIZWCRZSA-N 0 0 445.288 3.970 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCCc3c[nH]c4ccccc34)o2)cc1S(=O)(=O)N(C)C ZINC000040267088 569497390 /nfs/dbraw/zinc/49/73/90/569497390.db2.gz PFWWZDDTVZNSPG-UHFFFAOYSA-N 0 0 439.497 3.501 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040268370 569497522 /nfs/dbraw/zinc/49/75/22/569497522.db2.gz FHDJKLRTOWKPCE-UHFFFAOYSA-N 0 0 430.461 3.650 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000009065922 569499692 /nfs/dbraw/zinc/49/96/92/569499692.db2.gz BJJQQYNADLBUMX-LIRRHRJNSA-N 0 0 429.494 3.610 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009187206 569510333 /nfs/dbraw/zinc/51/03/33/569510333.db2.gz ZXZCBGJITKWECU-NCUQJHPUSA-N 0 0 448.997 3.964 50 30 IHEARN COCCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(OC)cc3)o2)SC1=S ZINC000009193173 569510825 /nfs/dbraw/zinc/51/08/25/569510825.db2.gz ZGFBPYGKRXLSLY-XNTDXEJSSA-N 0 0 430.511 3.536 50 30 IHEARN C=CCN(C(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1ccccc1 ZINC000009211192 569511777 /nfs/dbraw/zinc/51/17/77/569511777.db2.gz KEOPVJFKWCQBTF-LJQANCHMSA-N 0 0 430.556 3.988 50 30 IHEARN Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NCCCc3[nH]nc(N)c3C#N)cc12 ZINC000009219931 569512489 /nfs/dbraw/zinc/51/24/89/569512489.db2.gz PULQKFMJPLCUBZ-UHFFFAOYSA-N 0 0 439.932 3.588 50 30 IHEARN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C#N)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2 ZINC000009223933 569513045 /nfs/dbraw/zinc/51/30/45/569513045.db2.gz GOWLXNRFDHHTAH-RPWUZVMVSA-N 0 0 447.498 3.935 50 30 IHEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000009223956 569513066 /nfs/dbraw/zinc/51/30/66/569513066.db2.gz SENMXFXKYVJLFW-UHFFFAOYSA-N 0 0 437.565 3.753 50 30 IHEARN CN(C)c1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 ZINC000009272254 569517947 /nfs/dbraw/zinc/51/79/47/569517947.db2.gz ZGODBYJIIZHWHJ-FYJGNVAPSA-N 0 0 429.571 3.572 50 30 IHEARN CCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2C#N)NC1=S ZINC000009295933 569520393 /nfs/dbraw/zinc/52/03/93/569520393.db2.gz NUYAAKIUWFTDLE-YVLHZVERSA-N 0 0 442.338 3.977 50 30 IHEARN Cn1c(-c2ccccc2)cnc1SCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 ZINC000009350338 569524838 /nfs/dbraw/zinc/52/48/38/569524838.db2.gz NZAPMRIVWYWEFX-UHFFFAOYSA-N 0 0 434.521 3.897 50 30 IHEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000009353058 569524876 /nfs/dbraw/zinc/52/48/76/569524876.db2.gz QUXCYUHKHORHGT-JOCHJYFZSA-N 0 0 441.491 3.508 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009370687 569526826 /nfs/dbraw/zinc/52/68/26/569526826.db2.gz QYVGZVNQXPBKJZ-HXUWFJFHSA-N 0 0 440.452 3.990 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009487862 569539845 /nfs/dbraw/zinc/53/98/45/569539845.db2.gz LRVLCCZCUUZEFC-XCJAOTHZSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009488651 569539970 /nfs/dbraw/zinc/53/99/70/569539970.db2.gz NRUZOIJKHKPOIX-NCCQTLTRSA-N 0 0 448.997 3.964 50 30 IHEARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000009499116 569541442 /nfs/dbraw/zinc/54/14/42/569541442.db2.gz RLQDXGYVYISRPG-JTQLQIEISA-N 0 0 433.324 3.957 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(c2nc3ccccc3o2)CC1 ZINC000009508670 569542362 /nfs/dbraw/zinc/54/23/62/569542362.db2.gz SPBMRWFFEJBPKC-UHFFFAOYSA-N 0 0 438.871 3.751 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)CC(=O)Nc2cccc(C)c2C)c1C#N ZINC000009587929 569549816 /nfs/dbraw/zinc/54/98/16/569549816.db2.gz OUTUMOXCCLBPIM-UHFFFAOYSA-N 0 0 447.539 3.744 50 30 IHEARN COc1cc(OC)cc(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c1 ZINC000009664361 569557392 /nfs/dbraw/zinc/55/73/92/569557392.db2.gz SGJHKFVTPHUHNX-UHFFFAOYSA-N 0 0 449.488 3.911 50 30 IHEARN CCc1cccc2c(C3=NN/C(=N\c4cccc(S(=O)(=O)N(C)C)c4)SC3)c[nH]c21 ZINC000009714915 569562908 /nfs/dbraw/zinc/56/29/08/569562908.db2.gz WHPVBXXPLGHPKD-UHFFFAOYSA-N 0 0 441.582 3.709 50 30 IHEARN CC[NH+]1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2)CC1 ZINC000009934839 569573727 /nfs/dbraw/zinc/57/37/27/569573727.db2.gz RAZZGOOUZIBABT-FYJGNVAPSA-N 0 0 433.306 3.955 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944507 569574104 /nfs/dbraw/zinc/57/41/04/569574104.db2.gz MXASTEDJTPCFIW-QWHCGFSZSA-N 0 0 433.603 3.644 50 30 IHEARN Cc1ccc(-n2c(SC[C@H](O)COc3ccc(C#N)cc3)nnc2N2CCCC2)cc1 ZINC000010377566 569581618 /nfs/dbraw/zinc/58/16/18/569581618.db2.gz LUEZYPDSMFFIEM-HXUWFJFHSA-N 0 0 435.553 3.580 50 30 IHEARN N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1 ZINC000207101276 569584468 /nfs/dbraw/zinc/58/44/68/569584468.db2.gz RHFIAUKMKYHHFA-UHFFFAOYSA-N 0 0 440.498 3.515 50 30 in-vitro IHEARN COc1cccc(CN=Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)c1OC ZINC000017247295 569584763 /nfs/dbraw/zinc/58/47/63/569584763.db2.gz LQPWMRHUOBFDCL-CIAFOILYSA-N 0 0 446.554 3.524 50 30 IHEARN Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000009462222 132318225 /nfs/dbraw/zinc/31/82/25/132318225.db2.gz KNXZNLLQGJYHKN-PDGQHHTCSA-N 0 0 442.610 3.700 50 30 IHEARN CN(C)/C=N/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000012861414 132340843 /nfs/dbraw/zinc/34/08/43/132340843.db2.gz ZFTKQQUAKRUOJH-LGJNPRDNSA-N 0 0 439.869 3.811 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](C)O ZINC000036309428 518748798 /nfs/dbraw/zinc/74/87/98/518748798.db2.gz IBEXSAVRGXENKK-CTNGQTDRSA-N 0 0 428.598 3.739 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)COC ZINC000036116052 518749616 /nfs/dbraw/zinc/74/96/16/518749616.db2.gz VMPNMICQJNZGJE-IBGZPJMESA-N 0 0 448.972 3.567 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)NCC ZINC000036123452 518751509 /nfs/dbraw/zinc/75/15/09/518751509.db2.gz NEGMDFWDKDUMGC-IBGZPJMESA-N 0 0 431.533 3.610 50 30 IHEARN C=CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000012734739 518757334 /nfs/dbraw/zinc/75/73/34/518757334.db2.gz FHMWVSOSIZNTLV-UHFFFAOYSA-N 0 0 428.432 3.529 50 30 IHEARN C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(OC)cc1)C(=O)CC ZINC000036055645 518758675 /nfs/dbraw/zinc/75/86/75/518758675.db2.gz BIOICNDKIXZLCN-UHFFFAOYSA-N 0 0 448.523 3.920 50 30 IHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 ZINC000040069637 518781039 /nfs/dbraw/zinc/78/10/39/518781039.db2.gz PYTZWWLVFVBIET-CQSZACIVSA-N 0 0 434.945 3.986 50 30 IHEARN C=CCN(Cc1cn(-c2ccccc2)nc1-c1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1 ZINC000020514218 518791827 /nfs/dbraw/zinc/79/18/27/518791827.db2.gz OIVMJKBBWVVISF-QFIPXVFZSA-N 0 0 437.565 3.723 50 30 IHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(OC)cc(OC)c1 ZINC000012843386 518797223 /nfs/dbraw/zinc/79/72/23/518797223.db2.gz GQALMWAJNGDPQV-UHFFFAOYSA-N 0 0 439.468 3.599 50 30 IHEARN C=CCN(Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)Cc1ccc(OC)cc1 ZINC000059423223 518801284 /nfs/dbraw/zinc/80/12/84/518801284.db2.gz SVYPFJKHHHSKJC-UHFFFAOYSA-N 0 0 442.585 3.503 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccc(F)cc4C=C[C@H]3[C@H]2C1=O ZINC000035379697 518847436 /nfs/dbraw/zinc/84/74/36/518847436.db2.gz HUDXZHXDVGQACG-BQJUDKOJSA-N 0 0 436.870 3.733 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)cc2C1=O ZINC000012760576 518851295 /nfs/dbraw/zinc/85/12/95/518851295.db2.gz WVJQAEJSURGEFS-UHFFFAOYSA-N 0 0 446.488 3.803 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)cc2C1=O ZINC000012816159 518851469 /nfs/dbraw/zinc/85/14/69/518851469.db2.gz QAEJVRNKNCUIBH-UHFFFAOYSA-N 0 0 449.488 3.862 50 30 IHEARN C=CCNc1nnc(SCC2=CC(C)(C)N3C(=O)C(=O)c4cc(OC)cc2c43)s1 ZINC000253495961 518966203 /nfs/dbraw/zinc/96/62/03/518966203.db2.gz XLKBUUNALAMEFE-UHFFFAOYSA-N 0 0 428.539 3.642 50 30 IHEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 ZINC000065364622 519044049 /nfs/dbraw/zinc/04/40/49/519044049.db2.gz SLZJNGWIPIXHHA-IBGZPJMESA-N 0 0 430.512 3.610 50 30 IHEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccc(C)cc2)cc1 ZINC000012291679 519045636 /nfs/dbraw/zinc/04/56/36/519045636.db2.gz UXDSFGVYXADNHH-WFXMLNOXSA-N 0 0 434.414 3.664 50 30 IHEARN C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cc(OC)ccc1OC ZINC000016401028 519074333 /nfs/dbraw/zinc/07/43/33/519074333.db2.gz ZOUNFDXVCQVBPU-NRFANRHFSA-N 0 0 439.537 3.700 50 30 IHEARN C=CCn1c(CN(C(=O)NC(C)(C)C)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031886 519178391 /nfs/dbraw/zinc/17/83/91/519178391.db2.gz RMGGVUAKSCPWEH-UHFFFAOYSA-N 0 0 432.590 3.762 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc(C)cc2c1=O ZINC000000641585 519212179 /nfs/dbraw/zinc/21/21/79/519212179.db2.gz YWAOJAIUOXJNKZ-UHFFFAOYSA-N 0 0 431.539 3.700 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc3nsnc32)nnc1-c1ccccc1OC ZINC000019078131 519222668 /nfs/dbraw/zinc/22/26/68/519222668.db2.gz GKYSEVGZMGSHAT-UHFFFAOYSA-N 0 0 438.538 3.875 50 30 IHEARN C=CCn1c(SCCc2ccc(OC(F)(F)F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000095459937 519236016 /nfs/dbraw/zinc/23/60/16/519236016.db2.gz IIVOPVNXRMDWOA-AWEZNQCLSA-N 0 0 447.504 3.600 50 30 IHEARN C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2cc(Cl)ccc2c1=O ZINC000009439429 519248394 /nfs/dbraw/zinc/24/83/94/519248394.db2.gz OTLXYTOKRQVZNG-UHFFFAOYSA-N 0 0 449.923 3.762 50 30 IHEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000100874405 519262753 /nfs/dbraw/zinc/26/27/53/519262753.db2.gz ZJVVHAGLLDBJLX-LNVKXUELSA-N 0 0 447.557 3.800 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](C(C)=O)c3ccccc3)nc21 ZINC000012364010 519264511 /nfs/dbraw/zinc/26/45/11/519264511.db2.gz BNYCMYZSRAXWRQ-HXUWFJFHSA-N 0 0 431.521 3.704 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cccc(OC)c2)c1C ZINC000064813778 519269666 /nfs/dbraw/zinc/26/96/66/519269666.db2.gz VECPGHCDUIEJPL-UHFFFAOYSA-N 0 0 443.507 3.551 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cc(F)ccc2F)c1C ZINC000021807300 519270719 /nfs/dbraw/zinc/27/07/19/519270719.db2.gz SKNOUJLZHNYCPO-UHFFFAOYSA-N 0 0 449.461 3.902 50 30 IHEARN CC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000020568746 519366550 /nfs/dbraw/zinc/36/65/50/519366550.db2.gz UMHMIBQXIRSSMX-QFIPXVFZSA-N 0 0 436.474 3.932 50 30 IHEARN CC(=O)N1CCN(c2cccc(NC(=O)c3cccc(Nc4cnn(C)c4)c3)c2C)C1=O ZINC000328591517 519594776 /nfs/dbraw/zinc/59/47/76/519594776.db2.gz QDNSWJGHQXAXBM-UHFFFAOYSA-N 0 0 432.484 3.897 50 30 IHEARN CC(=O)N1c2ccccc2/C(=C2/S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)C1=O ZINC000012436881 519639592 /nfs/dbraw/zinc/63/95/92/519639592.db2.gz ZCFGAFLINQREPD-NXVVXOECSA-N 0 0 431.395 3.860 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 ZINC000037470594 519807745 /nfs/dbraw/zinc/80/77/45/519807745.db2.gz LESNCYCTVZTFLK-KDSXSNECSA-N 0 0 432.524 3.980 50 30 IHEARN CC(C)c1ccc(/C=C2\Oc3c(ccc4c3CN([C@@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1 ZINC000012442585 519834345 /nfs/dbraw/zinc/83/43/45/519834345.db2.gz RVEQYKZQGSSQOI-DSDJNCIMSA-N 0 0 439.533 3.765 50 30 IHEARN CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 ZINC000040134745 519838053 /nfs/dbraw/zinc/83/80/53/519838053.db2.gz OAMJMGHWCMJCCW-FLFQWRMESA-N 0 0 429.542 3.640 50 30 IHEARN CCCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CCC)n2c(CC)nnc2S1 ZINC000015881886 519861920 /nfs/dbraw/zinc/86/19/20/519861920.db2.gz OXGPMFYSZVOPBO-UHFFFAOYSA-N 0 0 429.502 3.857 50 30 IHEARN CCOCCOC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccc2c(c1)OCO2 ZINC000035817576 519971815 /nfs/dbraw/zinc/97/18/15/519971815.db2.gz VQTZQHZDBJGQRZ-UHFFFAOYSA-N 0 0 438.402 3.773 50 30 IHEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000097954173 520072226 /nfs/dbraw/zinc/07/22/26/520072226.db2.gz CSDXIDNPMDKTPD-UHFFFAOYSA-N 0 0 439.560 3.808 50 30 IHEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)cc4)CC3)o2)cc1 ZINC000012418441 520316516 /nfs/dbraw/zinc/31/65/16/520316516.db2.gz PQUTWDCQHRRUOE-UHFFFAOYSA-N 0 0 446.507 3.973 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cc(O)ccc2O)C1=O ZINC000036301310 520534036 /nfs/dbraw/zinc/53/40/36/520534036.db2.gz PTUOQTUTINICBZ-VCHYOVAHSA-N 0 0 443.477 3.659 50 30 IHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cccc(OC)c3O)S2)cc1 ZINC000036257674 521124352 /nfs/dbraw/zinc/12/43/52/521124352.db2.gz BPDLFICNGISEKC-SFQUDFHCSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3C=CCC[C@@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453226 521357848 /nfs/dbraw/zinc/35/78/48/521357848.db2.gz YFMCCSJZZASRKC-CUVVAGTFSA-N 0 0 429.472 3.681 50 30 IHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000012585422 521522564 /nfs/dbraw/zinc/52/25/64/521522564.db2.gz DWTBAPPZUWJKHH-PJXFJRINSA-N 0 0 429.473 3.593 50 30 IHEARN CCCn1c(SCc2c(C#N)c(N)sc2C(=O)OCC)nnc1-c1ccncc1 ZINC000021330128 521634552 /nfs/dbraw/zinc/63/45/52/521634552.db2.gz NUODGCMOYWRAKN-UHFFFAOYSA-N 0 0 428.543 3.734 50 30 IHEARN COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)cc(OC)c1OC ZINC000085412656 521891650 /nfs/dbraw/zinc/89/16/50/521891650.db2.gz OHEWYNCUTQKWKE-UHFFFAOYSA-N 0 0 439.497 3.605 50 30 IHEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C(C)C)cc2)c1=O ZINC000002404471 522138574 /nfs/dbraw/zinc/13/85/74/522138574.db2.gz WPQPHEDKOAJNBT-MZJWZYIUSA-N 0 0 440.507 3.946 50 30 IHEARN CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020814428 522386558 /nfs/dbraw/zinc/38/65/58/522386558.db2.gz VTFYGFCBKVZCDZ-UHFFFAOYSA-N 0 0 435.597 3.886 50 30 IHEARN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1)OC ZINC000066088843 522530090 /nfs/dbraw/zinc/53/00/90/522530090.db2.gz ILAPZEZXVVOHLY-SFHVURJKSA-N 0 0 446.297 3.646 50 30 IHEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722524 522932904 /nfs/dbraw/zinc/93/29/04/522932904.db2.gz VTWLKJJPYVTBLU-WLRWDXFRSA-N 0 0 438.440 3.668 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102877184 523274813 /nfs/dbraw/zinc/27/48/13/523274813.db2.gz IICLGOPQSALQDL-NHFXJNLRSA-N 0 0 445.899 3.815 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000017207911 523276932 /nfs/dbraw/zinc/27/69/32/523276932.db2.gz DDEBPNBTCPWUSM-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC ZINC000013569201 523279250 /nfs/dbraw/zinc/27/92/50/523279250.db2.gz XZRRCKOGDWAGFH-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 ZINC000021722020 523325710 /nfs/dbraw/zinc/32/57/10/523325710.db2.gz KPQBVQNYENZZNY-QHCPKHFHSA-N 0 0 425.554 3.881 50 30 IHEARN COc1ccc(CN=Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)c(OC)c1 ZINC000032664196 523461279 /nfs/dbraw/zinc/46/12/79/523461279.db2.gz XVKUAYWPZKYJLD-MTJSOVHGSA-N 0 0 446.554 3.524 50 30 IHEARN COc1ccc(Br)cc1CN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000064838186 523495739 /nfs/dbraw/zinc/49/57/39/523495739.db2.gz WOBGJHFLPWIMHP-UHFFFAOYSA-N 0 0 430.327 3.780 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1F ZINC000095875803 523555689 /nfs/dbraw/zinc/55/56/89/523555689.db2.gz GNDQVKLYEPNWCU-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000095532307 523555832 /nfs/dbraw/zinc/55/58/32/523555832.db2.gz PPQUYEOKURODEI-JOCHJYFZSA-N 0 0 431.492 3.869 50 30 IHEARN COc1ccc(C(=O)N2CCCC2)cc1NC(=O)[C@H](C#N)c1nc2cc(F)ccc2s1 ZINC000095453864 523628836 /nfs/dbraw/zinc/62/88/36/523628836.db2.gz DDTWAVYQRIEVJX-HNNXBMFYSA-N 0 0 438.484 3.926 50 30 IHEARN COc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3ccccc32)cc1OC ZINC000034794094 524020430 /nfs/dbraw/zinc/02/04/30/524020430.db2.gz STSCHUQKNMNCNV-VBKSFVIKSA-N 0 0 433.460 3.704 50 30 IHEARN Cc1ccc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000015925032 524168107 /nfs/dbraw/zinc/16/81/07/524168107.db2.gz JNJLSTFVCDBIPZ-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN Cc1cccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4cccc(C)c4)s3)CC2)c1 ZINC000021704668 524179674 /nfs/dbraw/zinc/17/96/74/524179674.db2.gz USISHVDDNLRLPK-UHFFFAOYSA-N 0 0 435.553 3.868 50 30 IHEARN Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(C(=O)NO)cc2)c1 ZINC000020665251 524185907 /nfs/dbraw/zinc/18/59/07/524185907.db2.gz VLVVDSVYEGGEBO-UHFFFAOYSA-N 0 0 442.512 3.953 50 30 IHEARN COc1cccc2c1ccn2CC(=O)Nc1nnc(CCc2ccc(OC)c(OC)c2)[nH]1 ZINC000095476009 524252663 /nfs/dbraw/zinc/25/26/63/524252663.db2.gz UIKHBJYVYDUVOA-UHFFFAOYSA-N 0 0 435.484 3.859 50 30 IHEARN COc1ccccc1-c1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1N ZINC000013042462 524289964 /nfs/dbraw/zinc/28/99/64/524289964.db2.gz UFDYNDRMZODCAP-MOSHPQCFSA-N 0 0 435.553 3.640 50 30 IHEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3cccnc3)S2(=O)=O)cc1 ZINC000020575692 524485713 /nfs/dbraw/zinc/48/57/13/524485713.db2.gz RDAYQVBRBDEWSC-UYRXBGFRSA-N 0 0 425.535 3.615 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccccc3Cl)cc2)c(=O)c1C#N ZINC000021354531 524510789 /nfs/dbraw/zinc/51/07/89/524510789.db2.gz FCACHAIKIIXUGT-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN Cc1ccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)o1 ZINC000064838375 524563733 /nfs/dbraw/zinc/56/37/33/524563733.db2.gz ZWLOCNCGFBGLCC-UHFFFAOYSA-N 0 0 444.516 3.844 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102863037 524889295 /nfs/dbraw/zinc/88/92/95/524889295.db2.gz SPCPWPDJRKLNJP-YDJIHCHBSA-N 0 0 436.489 3.782 50 30 IHEARN C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2ccccc2c1 ZINC000016487646 524913519 /nfs/dbraw/zinc/91/35/19/524913519.db2.gz LREQHVHULPPGNZ-SFHVURJKSA-N 0 0 447.560 3.990 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013691043 525223726 /nfs/dbraw/zinc/22/37/26/525223726.db2.gz FXUXAJIEDUQZJZ-LJQANCHMSA-N 0 0 435.505 3.942 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(O)c(O)c2)cc1OC ZINC000018197683 525230872 /nfs/dbraw/zinc/23/08/72/525230872.db2.gz IFSVTXKPPSYBTL-RBZFPXEDSA-N 0 0 449.463 3.502 50 30 IHEARN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000000708822 525387450 /nfs/dbraw/zinc/38/74/50/525387450.db2.gz LHRKKMBWLJUNJS-AOMKIAJQSA-N 0 0 441.524 3.727 50 30 biogenic IHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198438 525393969 /nfs/dbraw/zinc/39/39/69/525393969.db2.gz YNOWFHDOHWLART-HJPURHCSSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1cc(S(=O)(=O)N(Cc2ccc(C(=O)NO)cc2)Cc2ccccc2C)ccc1F ZINC000020665199 525394319 /nfs/dbraw/zinc/39/43/19/525394319.db2.gz XMKWWBGZABGMIG-UHFFFAOYSA-N 0 0 442.512 3.953 50 30 IHEARN COc1cccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1 ZINC000002658108 525745619 /nfs/dbraw/zinc/74/56/19/525745619.db2.gz NYUDFJZYQZIGGG-HSZRJFAPSA-N 0 0 436.537 3.541 50 30 IHEARN Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)ccc12 ZINC000032910113 526148461 /nfs/dbraw/zinc/14/84/61/526148461.db2.gz QYXPHROSWLKIRW-FMCGGJTJSA-N 0 0 447.487 3.904 50 30 IHEARN C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012978963 526239636 /nfs/dbraw/zinc/23/96/36/526239636.db2.gz XEHNOLWDBWLPJN-HNNXBMFYSA-N 0 0 440.466 3.529 50 30 IHEARN O=C(ON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)c1ccccc1Br ZINC000059596580 526433051 /nfs/dbraw/zinc/43/30/51/526433051.db2.gz GBURYYVJNXPJEM-UHFFFAOYSA-N 0 0 441.193 3.879 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009187208 526457157 /nfs/dbraw/zinc/45/71/57/526457157.db2.gz ZXZCBGJITKWECU-NPWLIUPYSA-N 0 0 448.997 3.964 50 30 IHEARN N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c1 ZINC000025286111 526462247 /nfs/dbraw/zinc/46/22/47/526462247.db2.gz YVMZNLCFHYKVHO-QHCPKHFHSA-N 0 0 433.533 3.592 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OC(C)C)c1 ZINC000013691613 526484706 /nfs/dbraw/zinc/48/47/06/526484706.db2.gz JSPVQEJJDKBOFR-QFIPXVFZSA-N 0 0 446.507 3.987 50 30 IHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000023844417 526510898 /nfs/dbraw/zinc/51/08/98/526510898.db2.gz RKFYXZNKNPFMRE-GOSISDBHSA-N 0 0 428.316 3.704 50 30 IHEARN N#Cc1c2c(sc1NC(=O)Cn1cc(I)cn1)CCCCCC2 ZINC000012428309 526532802 /nfs/dbraw/zinc/53/28/02/526532802.db2.gz VAGLCFXAMAVNCV-UHFFFAOYSA-N 0 0 440.310 3.719 50 30 IHEARN N#Cc1ccccc1-c1ccc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1 ZINC000022415418 526733592 /nfs/dbraw/zinc/73/35/92/526733592.db2.gz DUJNKGSPIIRJMX-UHFFFAOYSA-N 0 0 426.881 3.883 50 30 IHEARN N#Cc1ccccc1NC(=O)CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012891361 526741598 /nfs/dbraw/zinc/74/15/98/526741598.db2.gz NUKKKTQIIHTQJU-UHFFFAOYSA-N 0 0 437.853 3.776 50 30 IHEARN N#Cc1cnc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)nc1N ZINC000012609141 526776067 /nfs/dbraw/zinc/77/60/67/526776067.db2.gz ZOZFIOYJXFSCNF-INIZCTEOSA-N 0 0 444.476 3.740 50 30 IHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccncc1 ZINC000021721982 526827453 /nfs/dbraw/zinc/82/74/53/526827453.db2.gz DBUDBHDDUHCHGG-RUZDIDTESA-N 0 0 428.492 3.971 50 30 IHEARN Cc1onc(-c2cccc(Cl)c2Cl)c1C(=O)ONC(=N)c1ccc([N+](=O)[O-])o1 ZINC000012368141 526844373 /nfs/dbraw/zinc/84/43/73/526844373.db2.gz QUAAEHBETMVSJY-UHFFFAOYSA-N 0 0 425.184 3.935 50 30 IHEARN O=C1C(Cl)=C(c2cnc(N3CCOCC3)s2)C(=O)C(Cl)=C1Nc1ccccc1 ZINC000000658535 526958544 /nfs/dbraw/zinc/95/85/44/526958544.db2.gz ZEGMZZUFKGKGTM-UHFFFAOYSA-N 0 0 436.320 3.644 50 30 IHEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1Cl ZINC000012436722 527024697 /nfs/dbraw/zinc/02/46/97/527024697.db2.gz AZFBVACEHZOHRY-HNNXBMFYSA-N 0 0 440.286 3.556 50 30 IHEARN O=C1Nc2ccc(Br)cc2/C1=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000012559040 527089684 /nfs/dbraw/zinc/08/96/84/527089684.db2.gz DYJVPVAGEGGPFD-UHFFFAOYSA-N 0 0 433.737 3.577 50 30 IHEARN O=C(CN1c2ccc(Br)cc2CS1(=O)=O)N[C@@H]1CCOc2ccccc21 ZINC000328589715 527316077 /nfs/dbraw/zinc/31/60/77/527316077.db2.gz GKWOISAVGXXXMK-OAHLLOKOSA-N 0 0 437.315 3.579 50 30 IHEARN CC1(C)Cc2c(C#N)c(SCc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1 ZINC000013749756 534944947 /nfs/dbraw/zinc/94/49/47/534944947.db2.gz OSYCZTBMYNJTET-UHFFFAOYSA-N 0 0 440.525 3.842 50 30 IHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205238 555680260 /nfs/dbraw/zinc/68/02/60/555680260.db2.gz AOMXRHHDKDXTAV-GOSISDBHSA-N 0 0 432.270 3.955 50 30 IHEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)cc1 ZINC000002394126 555775176 /nfs/dbraw/zinc/77/51/76/555775176.db2.gz NJCIPBMPCDJPIM-ZMOGYAJESA-N 0 0 431.477 3.783 50 30 IHEARN COc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000002462733 555783253 /nfs/dbraw/zinc/78/32/53/555783253.db2.gz WUTWLGJVSNRQJV-QFIPXVFZSA-N 0 0 443.540 3.973 50 30 IHEARN COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(C)=O ZINC000003612606 555940831 /nfs/dbraw/zinc/94/08/31/555940831.db2.gz BECMJCXCJSUXTD-NRFANRHFSA-N 0 0 438.446 3.764 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000004125691 555965794 /nfs/dbraw/zinc/96/57/94/555965794.db2.gz YLOJPYINKRWNHD-OAQYLSRUSA-N 0 0 440.927 3.641 50 30 IHEARN CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000004763464 556010587 /nfs/dbraw/zinc/01/05/87/556010587.db2.gz KUZRGNMDRJPKED-ONTRVFCTSA-N 0 0 441.524 3.650 50 30 IHEARN CN(C)N=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000005316118 556045166 /nfs/dbraw/zinc/04/51/66/556045166.db2.gz CXGNOUWWRIYXFJ-XYLCRUHJSA-N 0 0 436.255 3.550 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000006378647 556085854 /nfs/dbraw/zinc/08/58/54/556085854.db2.gz MFCDGCWEUBMVHS-PDGQHHTCSA-N 0 0 427.478 3.953 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000008399911 556165574 /nfs/dbraw/zinc/16/55/74/556165574.db2.gz CULCZRACWCOTSQ-MNZRUBLXSA-N 0 0 440.468 3.621 50 30 IHEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008427435 556169575 /nfs/dbraw/zinc/16/95/75/556169575.db2.gz RKOOOBDBWORDFJ-BUVRLJJBSA-N 0 0 428.500 3.688 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccs3)ccc2O1 ZINC000008441629 556176737 /nfs/dbraw/zinc/17/67/37/556176737.db2.gz VXQFKJGCCBCXHX-PSGMQZRDSA-N 0 0 425.506 3.829 50 30 IHEARN O=C(c1ccc(COCC(F)(F)C(F)F)cc1)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000008455422 556185606 /nfs/dbraw/zinc/18/56/06/556185606.db2.gz NSVMRAFWGOZPLM-MRXNPFEDSA-N 0 0 434.283 3.524 50 30 IHEARN N#CCCN(Cc1ccccc1)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000008618033 556192913 /nfs/dbraw/zinc/19/29/13/556192913.db2.gz APJDCEVOKFLCOK-UHFFFAOYSA-N 0 0 442.610 3.974 50 30 IHEARN COc1ccccc1OCCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000097414874 556193478 /nfs/dbraw/zinc/19/34/78/556193478.db2.gz IRIVGIGWXIJXFJ-VJHGBBPISA-N 0 0 443.499 3.981 50 30 IHEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(Cl)cc2Cl)NCCc2c[nH]cn2)n1 ZINC000008695124 556200843 /nfs/dbraw/zinc/20/08/43/556200843.db2.gz OTJJWMJJYVWJCW-UHFFFAOYSA-N 0 0 432.315 3.564 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008926856 556234472 /nfs/dbraw/zinc/23/44/72/556234472.db2.gz FVJZIVGHQMIIPO-FQEVSTJZSA-N 0 0 445.899 3.972 50 30 IHEARN CCCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1 ZINC000008951224 556235697 /nfs/dbraw/zinc/23/56/97/556235697.db2.gz MSUYTHVYEAQPGJ-KRLZMICPSA-N 0 0 427.526 3.958 50 30 IHEARN COc1cc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000009129237 556248482 /nfs/dbraw/zinc/24/84/82/556248482.db2.gz UTWASNBXQDVRBE-LRTDBIEQSA-N 0 0 436.468 3.621 50 30 IHEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354154 556284800 /nfs/dbraw/zinc/28/48/00/556284800.db2.gz LAVGSSHCOMIADB-IVZQSRNASA-N 0 0 437.492 3.633 50 30 IHEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000009414099 556288791 /nfs/dbraw/zinc/28/87/91/556288791.db2.gz ACVVOMLLDNSQKI-NRFANRHFSA-N 0 0 425.481 3.796 50 30 IHEARN O=C(CCC(=O)c1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014108266 556368549 /nfs/dbraw/zinc/36/85/49/556368549.db2.gz PCKXIDJPOGTYHH-UHFFFAOYSA-N 0 0 449.532 3.912 50 30 IHEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022928765 556402980 /nfs/dbraw/zinc/40/29/80/556402980.db2.gz RCUDDVXUFUJLTK-GOSISDBHSA-N 0 0 447.608 3.905 50 30 IHEARN CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cn3ccccc3c2C#N)c1 ZINC000032898772 556516800 /nfs/dbraw/zinc/51/68/00/556516800.db2.gz NCXSMGNUPDTWTE-UHFFFAOYSA-N 0 0 431.901 3.508 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000033785379 556567822 /nfs/dbraw/zinc/56/78/22/556567822.db2.gz XQXIIYDDWCIRTG-NGVQZCTJSA-N 0 0 429.488 3.780 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000034902870 556586384 /nfs/dbraw/zinc/58/63/84/556586384.db2.gz JJODYIVJJCBWJV-OGZLKCIRSA-N 0 0 425.525 3.950 50 30 IHEARN CCOc1ccccc1C(=O)N=C(NCc1c(C)nn(C)c1C)Nc1ccccc1OC ZINC000032972307 556590342 /nfs/dbraw/zinc/59/03/42/556590342.db2.gz OPYNJPOBEBINCS-UHFFFAOYSA-N 0 0 435.528 3.842 50 30 IHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1c(C)nn(C)c1C ZINC000032972276 556590348 /nfs/dbraw/zinc/59/03/48/556590348.db2.gz ZTEIBVKZMZINJG-UHFFFAOYSA-N 0 0 448.571 3.900 50 30 IHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2cccc(OC)c2)c1C ZINC000032973199 556593349 /nfs/dbraw/zinc/59/33/49/556593349.db2.gz OVWTXPVDCALQNT-UHFFFAOYSA-N 0 0 449.555 3.978 50 30 IHEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973659 556594567 /nfs/dbraw/zinc/59/45/67/556594567.db2.gz SSDUBYYFHKOISU-UHFFFAOYSA-N 0 0 447.539 3.573 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016700817 556629737 /nfs/dbraw/zinc/62/97/37/556629737.db2.gz KOHGUYPCBSBIBW-HXUWFJFHSA-N 0 0 440.452 3.608 50 30 IHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000016779324 556641073 /nfs/dbraw/zinc/64/10/73/556641073.db2.gz VEUSKZRMDWZUKH-QGZVFWFLSA-N 0 0 437.521 3.977 50 30 IHEARN COc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2OCC(C)C)c(OC)c1 ZINC000017095185 556658650 /nfs/dbraw/zinc/65/86/50/556658650.db2.gz FMFVOASUFXZZLF-NHDPSOOVSA-N 0 0 426.922 3.704 50 30 IHEARN C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(CC=C)cc2OC)cc1 ZINC000004599559 556667086 /nfs/dbraw/zinc/66/70/86/556667086.db2.gz GCWOXBBEDUZDCF-KOEQRZSOSA-N 0 0 425.554 3.866 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1OC(C)=O ZINC000239025301 556681570 /nfs/dbraw/zinc/68/15/70/556681570.db2.gz BJKINJSFSHGXKF-UHFFFAOYSA-N 0 0 432.889 3.712 50 30 IHEARN COc1cc(/C=C/C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)ccc1OCC#N ZINC000011114866 556684898 /nfs/dbraw/zinc/68/48/98/556684898.db2.gz UZUOBVCIBBRDKT-SOFGYWHQSA-N 0 0 431.444 3.949 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3)C2)cc(OC)c1OC ZINC000018190787 556686172 /nfs/dbraw/zinc/68/61/72/556686172.db2.gz XEAWTGAOONSKNR-OYHNWAKOSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)c(C)c1 ZINC000013626005 556703789 /nfs/dbraw/zinc/70/37/89/556703789.db2.gz JMSYEMBXGZDZHV-UHFFFAOYSA-N 0 0 446.507 3.793 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(OC)c1 ZINC000013735913 556722101 /nfs/dbraw/zinc/72/21/01/556722101.db2.gz CLEHWFRRVWNULV-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCN(c2nccnc2C#N)CC1 ZINC000206603827 556799139 /nfs/dbraw/zinc/79/91/39/556799139.db2.gz GFEJHXGHNWWZHG-UHFFFAOYSA-N 0 0 436.903 3.612 50 30 IHEARN N#Cc1nccnc1N1CCC(CNC(=O)NC(c2ccccc2)c2ccccc2)CC1 ZINC000206608952 556801101 /nfs/dbraw/zinc/80/11/01/556801101.db2.gz RLGUPYLUEMGMRM-UHFFFAOYSA-N 0 0 426.524 3.653 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CCc1ccc(S(=O)(=O)N3CCCCC3)cc1)CCC2 ZINC000003307020 556809117 /nfs/dbraw/zinc/80/91/17/556809117.db2.gz QVYVHLOWNXRZCM-UHFFFAOYSA-N 0 0 443.594 3.854 50 30 IHEARN CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022998239 556840789 /nfs/dbraw/zinc/84/07/89/556840789.db2.gz UZWSJKRDUPWLKV-UHFFFAOYSA-N 0 0 436.537 3.546 50 30 IHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000023022526 556849982 /nfs/dbraw/zinc/84/99/82/556849982.db2.gz WQHINGQWAHUYFF-UHFFFAOYSA-N 0 0 437.525 3.880 50 30 IHEARN COc1cccc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1 ZINC000033077809 556854713 /nfs/dbraw/zinc/85/47/13/556854713.db2.gz SBURWMSNSSGPNB-UHFFFAOYSA-N 0 0 434.521 3.682 50 30 IHEARN N#Cc1ccc(F)c(COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000011223720 556875492 /nfs/dbraw/zinc/87/54/92/556875492.db2.gz ODWSZSYSFDWQMJ-UHFFFAOYSA-N 0 0 430.501 3.548 50 30 IHEARN N#Cc1cccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(Cl)cc4)n3)CC2)c1 ZINC000033169428 556884441 /nfs/dbraw/zinc/88/44/41/556884441.db2.gz XSYWCCKQSXOLAT-UHFFFAOYSA-N 0 0 428.901 3.830 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1 ZINC000020028982 556967840 /nfs/dbraw/zinc/96/78/40/556967840.db2.gz UYCIPTOEAMTISB-WILYLXEWSA-N 0 0 429.538 3.585 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000020029030 556968154 /nfs/dbraw/zinc/96/81/54/556968154.db2.gz KJGLYLYLQUUUHQ-FEMPBKKVSA-N 0 0 435.879 3.655 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cc2ccccc2o1 ZINC000010675386 556995441 /nfs/dbraw/zinc/99/54/41/556995441.db2.gz VDBOUHFWGDKDMM-UHFFFAOYSA-N 0 0 446.492 3.778 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1ccccn1 ZINC000046126510 557038219 /nfs/dbraw/zinc/03/82/19/557038219.db2.gz VPLMCNFOAKXRRC-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(NC(=NC(=O)c2ccc(C)cc2)NCc2ccccn2)cc(OC)c1OC ZINC000046126894 557038438 /nfs/dbraw/zinc/03/84/38/557038438.db2.gz PRUHFQLJRPUEJW-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Br)cc2)c1 ZINC000046129447 557039657 /nfs/dbraw/zinc/03/96/57/557039657.db2.gz SQZTXIMWGYILDT-SFHVURJKSA-N 0 0 432.318 3.835 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@H]2CCCO2)cc1 ZINC000046130216 557039762 /nfs/dbraw/zinc/03/97/62/557039762.db2.gz KDDAJLNOSABQDR-LJQANCHMSA-N 0 0 429.904 3.894 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131782 557040095 /nfs/dbraw/zinc/04/00/95/557040095.db2.gz OXQBXNQRMJSDNS-HNNXBMFYSA-N 0 0 435.883 3.873 50 30 IHEARN Cc1ccc(C)c(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)c1 ZINC000046134026 557040718 /nfs/dbraw/zinc/04/07/18/557040718.db2.gz ZAQYEPVJWJNKFX-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046132296 557042373 /nfs/dbraw/zinc/04/23/73/557042373.db2.gz WMFIDJKFVZWACB-IBGZPJMESA-N 0 0 438.528 3.647 50 30 IHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000017268869 557048063 /nfs/dbraw/zinc/04/80/63/557048063.db2.gz MBHSXBNWLBGUBS-GTNSWQLSSA-N 0 0 425.510 3.954 50 30 IHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000017268864 557048171 /nfs/dbraw/zinc/04/81/71/557048171.db2.gz MBHSXBNWLBGUBS-DIFFPNOSSA-N 0 0 425.510 3.954 50 30 IHEARN N#Cc1ccc(CSc2nnc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)s2)cc1 ZINC000023078613 557062460 /nfs/dbraw/zinc/06/24/60/557062460.db2.gz FAAAFIJCMDANCA-UHFFFAOYSA-N 0 0 448.533 3.510 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21 ZINC000002746230 557130906 /nfs/dbraw/zinc/13/09/06/557130906.db2.gz OXIBQPHHOYOOTE-UHFFFAOYSA-N 0 0 432.509 3.855 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000000784799 557184819 /nfs/dbraw/zinc/18/48/19/557184819.db2.gz FLBVBOJKINHOJN-UHFFFAOYSA-N 0 0 427.551 3.872 50 30 IHEARN C=CCn1c2ccccc2nc1S[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000011651117 557219739 /nfs/dbraw/zinc/21/97/39/557219739.db2.gz FNTVIZFSNMRNPP-OAHLLOKOSA-N 0 0 444.582 3.592 50 30 IHEARN Cc1ccc(-c2cc3c(=O)n(CC(=N)NOC(=O)c4ccccc4Cl)ccn3n2)c(C)c1 ZINC000098212439 557235685 /nfs/dbraw/zinc/23/56/85/557235685.db2.gz RPPPAGGUZKMPOY-UHFFFAOYSA-N 0 0 449.898 3.562 50 30 IHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198435 557250461 /nfs/dbraw/zinc/25/04/61/557250461.db2.gz YNOWFHDOHWLART-MWTRTKDXSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccc(Br)c2)no1 ZINC000101100257 557255262 /nfs/dbraw/zinc/25/52/62/557255262.db2.gz DGKVMYRAFJTVKA-UYTDBDHRSA-N 0 0 429.226 3.965 50 30 IHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231625 557293637 /nfs/dbraw/zinc/29/36/37/557293637.db2.gz JIRALAJALISUFZ-GROYHEBESA-N 0 0 443.253 3.965 50 30 IHEARN C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000002874654 557304544 /nfs/dbraw/zinc/30/45/44/557304544.db2.gz HTVOEHKOHGVRTJ-UHFFFAOYSA-N 0 0 436.537 3.937 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2C#N)c1 ZINC000014360988 557335722 /nfs/dbraw/zinc/33/57/22/557335722.db2.gz RSCZYNWKVGTANV-UHFFFAOYSA-N 0 0 436.921 3.895 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102511000 557349812 /nfs/dbraw/zinc/34/98/12/557349812.db2.gz RXTRTZKOAGKTQP-NHFXJNLRSA-N 0 0 445.899 3.903 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102514097 557350770 /nfs/dbraw/zinc/35/07/70/557350770.db2.gz KBLQTGOWTKPALF-MOBKVPTQSA-N 0 0 446.434 3.614 50 30 IHEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCOC ZINC000102523769 557353140 /nfs/dbraw/zinc/35/31/40/557353140.db2.gz JZYYITIJMSCSPY-MOBKVPTQSA-N 0 0 439.508 3.861 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000102525319 557353201 /nfs/dbraw/zinc/35/32/01/557353201.db2.gz NTFLQZCYCAFLDB-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102526685 557353708 /nfs/dbraw/zinc/35/37/08/557353708.db2.gz XABSQUYFWSYMDB-WOOAAIBNSA-N 0 0 431.872 3.512 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000102604808 557358143 /nfs/dbraw/zinc/35/81/43/557358143.db2.gz ISLHRHZWFSGYIO-FZVFMAQTSA-N 0 0 448.997 3.964 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102643500 557363427 /nfs/dbraw/zinc/36/34/27/557363427.db2.gz FEJGEZPOFYHAJE-RXTQHAMCSA-N 0 0 437.492 3.695 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000100213183 557369169 /nfs/dbraw/zinc/36/91/69/557369169.db2.gz AMAYHHYQYKBRFH-LWYOUWALSA-N 0 0 429.473 3.593 50 30 IHEARN CC/N=C1\S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC ZINC000100224233 557372151 /nfs/dbraw/zinc/37/21/51/557372151.db2.gz FVUIMGZNMJZUEN-GOIJELEESA-N 0 0 441.347 3.703 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102875854 557397203 /nfs/dbraw/zinc/39/72/03/557397203.db2.gz MEZJMNZCOBSUIE-MOBKVPTQSA-N 0 0 429.476 3.887 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1 ZINC000102856932 557398480 /nfs/dbraw/zinc/39/84/80/557398480.db2.gz MRLUBGSTZBMPHD-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102884900 557408945 /nfs/dbraw/zinc/40/89/45/557408945.db2.gz PZVADWGXGUAPHZ-HOGKFDNTSA-N 0 0 429.476 3.887 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc(N2CCOCC2)cc1 ZINC000044973919 557541969 /nfs/dbraw/zinc/54/19/69/557541969.db2.gz DRJAWUCXYNISSL-QGZVFWFLSA-N 0 0 438.553 3.882 50 30 IHEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1 ZINC000002231990 562926480 /nfs/dbraw/zinc/92/64/80/562926480.db2.gz DAHPHPMNHHUKHJ-GOSISDBHSA-N 0 0 446.530 3.619 50 30 IHEARN COc1ccc(/C=N/N2C(=O)CN(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000002275286 562926687 /nfs/dbraw/zinc/92/66/87/562926687.db2.gz FSLLSXPTZGZADF-RGXRWQALSA-N 0 0 429.476 3.721 50 30 IHEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002396019 562927391 /nfs/dbraw/zinc/92/73/91/562927391.db2.gz JSCBKTLHMFGKET-DHRITJCHSA-N 0 0 436.541 3.655 50 30 IHEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)c1 ZINC000002442049 562927785 /nfs/dbraw/zinc/92/77/85/562927785.db2.gz BQBUSGQYLDUXNV-VULFUBBASA-N 0 0 442.504 3.585 50 30 IHEARN CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000008667153 562960607 /nfs/dbraw/zinc/96/06/07/562960607.db2.gz NAZXPGOWNUINLU-WSDLNYQXSA-N 0 0 437.283 3.844 50 30 IHEARN CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000014880038 563015143 /nfs/dbraw/zinc/01/51/43/563015143.db2.gz BWKILASWCLJPBO-LJQANCHMSA-O 0 0 440.538 3.651 50 30 in-vivo IHEARN Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1C ZINC000015934797 563018499 /nfs/dbraw/zinc/01/84/99/563018499.db2.gz RDRFBBBZXXSGHG-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1 ZINC000086057092 568642357 /nfs/dbraw/zinc/64/23/57/568642357.db2.gz CNGJNTFXNWDLKS-LJQANCHMSA-N 0 0 431.517 3.857 50 30 IHEARN CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000254877136 568644898 /nfs/dbraw/zinc/64/48/98/568644898.db2.gz DTAHVNJOQVGRGJ-GIJJXGJZSA-N 0 0 432.557 3.744 50 30 IHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1c[nH]nc1-c1ccc2c(c1)OCCO2 ZINC000025172188 568646817 /nfs/dbraw/zinc/64/68/17/568646817.db2.gz ZGHRQVCEMGFCMN-UHFFFAOYSA-N 0 0 427.382 3.648 50 30 IHEARN COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000001175389 568735546 /nfs/dbraw/zinc/73/55/46/568735546.db2.gz MWLOGODVNQMJFF-OEAKJJBVSA-N 0 0 444.896 3.880 50 30 IHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3OC)C2=O)cc1 ZINC000001857340 568741820 /nfs/dbraw/zinc/74/18/20/568741820.db2.gz PWQJNARLLAUJTF-AQTBWJFISA-N 0 0 426.519 3.806 50 30 IHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1OC ZINC000003655724 568753366 /nfs/dbraw/zinc/75/33/66/568753366.db2.gz QRRWHQIOKBEDIO-LJQANCHMSA-N 0 0 447.472 3.968 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccnc(N2CCOCC2)c1 ZINC000025759857 568779666 /nfs/dbraw/zinc/77/96/66/568779666.db2.gz BNTJQNOALPATMS-UHFFFAOYSA-N 0 0 430.533 3.871 50 30 IHEARN CCc1ccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)cc1 ZINC000046140737 568788613 /nfs/dbraw/zinc/78/86/13/568788613.db2.gz AUGNZLMICPHRAF-UHFFFAOYSA-N 0 0 448.489 3.798 50 30 IHEARN C#CC1(NS(=O)(=O)c2ccc(Sc3ccccc3N)c([N+](=O)[O-])c2)CCCCC1 ZINC000008618007 568815303 /nfs/dbraw/zinc/81/53/03/568815303.db2.gz KKSJYKHTECENHP-UHFFFAOYSA-N 0 0 431.539 3.943 50 30 IHEARN C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000008816365 568816622 /nfs/dbraw/zinc/81/66/22/568816622.db2.gz XPMZEHWAVTYCNF-PXLXIMEGSA-N 0 0 439.471 3.692 50 30 IHEARN C=CCN(CC(=O)Nc1ccc(Br)cc1C)S(=O)(=O)c1cccs1 ZINC000014240792 568825569 /nfs/dbraw/zinc/82/55/69/568825569.db2.gz QSXLRQACBORXNJ-UHFFFAOYSA-N 0 0 429.361 3.634 50 30 IHEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000016732062 568830247 /nfs/dbraw/zinc/83/02/47/568830247.db2.gz KCOHMOMHJWABRB-YBEGLDIGSA-N 0 0 438.534 3.595 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC=C)c(OC)c1 ZINC000016734966 568830358 /nfs/dbraw/zinc/83/03/58/568830358.db2.gz GJYIPLNMDNEQHR-HXUWFJFHSA-N 0 0 428.510 3.639 50 30 IHEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000015786607 568836298 /nfs/dbraw/zinc/83/62/98/568836298.db2.gz NCYZIMWZBXUZOM-UHFFFAOYSA-N 0 0 428.508 3.541 50 30 IHEARN CNc1nc(N=NCc2ccc(O)c(OC)c2)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000006136074 568845225 /nfs/dbraw/zinc/84/52/25/568845225.db2.gz UMGOPBSZFYQBGC-YSURURNPSA-N 0 0 433.394 3.836 50 30 IHEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)c1 ZINC000015867989 568851476 /nfs/dbraw/zinc/85/14/76/568851476.db2.gz IAQQUDVBDYYGHU-HXUWFJFHSA-N 0 0 436.475 3.519 50 30 IHEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OCC#N ZINC000006196135 568877085 /nfs/dbraw/zinc/87/70/85/568877085.db2.gz XKOZHCMFBBWVFN-NRFANRHFSA-N 0 0 430.460 3.729 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000006282470 568881870 /nfs/dbraw/zinc/88/18/70/568881870.db2.gz YSRVQPIYDLKJHU-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102859314 568889728 /nfs/dbraw/zinc/88/97/28/568889728.db2.gz VBNYJKFHUWYZQR-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000239025528 568910448 /nfs/dbraw/zinc/91/04/48/568910448.db2.gz BSPSNRBAVCDDED-UHFFFAOYSA-N 0 0 441.443 3.789 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3cccs3)ccc2O1 ZINC000245241998 568913234 /nfs/dbraw/zinc/91/32/34/568913234.db2.gz VXQFKJGCCBCXHX-AUJRIZCKSA-N 0 0 425.506 3.829 50 30 IHEARN CCN1C(=S)N[C@H](c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)C(C(=O)OC)=C1C ZINC000016611202 568925748 /nfs/dbraw/zinc/92/57/48/568925748.db2.gz VPVWNXYLBUTZOD-HXUWFJFHSA-N 0 0 449.536 3.900 50 30 IHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)N2CCc3ccccc3C2)CC1 ZINC000064473598 568930541 /nfs/dbraw/zinc/93/05/41/568930541.db2.gz BSRXSSMIMCFCRW-UHFFFAOYSA-N 0 0 426.520 3.916 50 30 IHEARN N#Cc1cccc(C(=O)N2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000036707986 569134741 /nfs/dbraw/zinc/13/47/41/569134741.db2.gz QBCVTNJAJLKDHD-UHFFFAOYSA-N 0 0 435.531 3.914 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1C#N ZINC000010217199 569153259 /nfs/dbraw/zinc/15/32/59/569153259.db2.gz CYHOQERVPHQUMZ-CQSZACIVSA-N 0 0 442.570 3.733 50 30 IHEARN N#Cc1ncn(CC(=O)NC[C@H](c2c[nH]c3ccccc32)c2ccc(Cl)cc2Cl)n1 ZINC000014143678 569157954 /nfs/dbraw/zinc/15/79/54/569157954.db2.gz HKHUVNTYLVPRKB-INIZCTEOSA-N 0 0 439.306 3.886 50 30 IHEARN N#Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000014469254 569159077 /nfs/dbraw/zinc/15/90/77/569159077.db2.gz XQUKGHOVJNSKIW-UHFFFAOYSA-N 0 0 439.320 3.871 50 30 IHEARN CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccccc1N1CCOCC1 ZINC000015038477 569189899 /nfs/dbraw/zinc/18/98/99/569189899.db2.gz BEDYQYCCDPYSKJ-UHFFFAOYSA-N 0 0 438.597 3.796 50 30 IHEARN COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191775 569190626 /nfs/dbraw/zinc/19/06/26/569190626.db2.gz SOXHNLBSXAJLRC-YPMLDQLKSA-N 0 0 441.431 3.611 50 30 IHEARN O=C(N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000252597728 569193400 /nfs/dbraw/zinc/19/34/00/569193400.db2.gz CULCZRACWCOTSQ-HOTGVXAUSA-N 0 0 440.468 3.621 50 30 IHEARN COc1c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cccc1[N+](=O)[O-] ZINC000252608307 569195281 /nfs/dbraw/zinc/19/52/81/569195281.db2.gz HIKOPPIAPYHNDJ-UHFFFAOYSA-N 0 0 434.460 3.578 50 30 IHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)SC1=Nc1ccc(OC)cc1 ZINC000252624848 569202850 /nfs/dbraw/zinc/20/28/50/569202850.db2.gz PWKGCFLWGVGUHO-LJQANCHMSA-N 0 0 443.525 3.693 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(F)cc1 ZINC000252666797 569209681 /nfs/dbraw/zinc/20/96/81/569209681.db2.gz CHKGDWXVYYCGOP-UHFFFAOYSA-N 0 0 443.482 3.900 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccc(Cl)cc3)n1CC(C)C)c2=O ZINC000252672288 569210061 /nfs/dbraw/zinc/21/00/61/569210061.db2.gz PVDDGRSCINXYSO-UHFFFAOYSA-N 0 0 445.910 3.880 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@]12C ZINC000253500092 569283392 /nfs/dbraw/zinc/28/33/92/569283392.db2.gz VWUYCCFTZNMQOR-LYMFRZOXSA-N 0 0 444.499 3.597 50 30 biogenic IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]12C ZINC000253501585 569283513 /nfs/dbraw/zinc/28/35/13/569283513.db2.gz JZPSRZBVUXAFOV-GOLUXMAOSA-N 0 0 426.509 3.504 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccc(Cl)c3)n1CC(C)C)c2=O ZINC000008914379 569292198 /nfs/dbraw/zinc/29/21/98/569292198.db2.gz RXVUMJPLMDPHQW-SGWCAAJKSA-N 0 0 445.910 3.880 50 30 IHEARN Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1C ZINC000009222241 569294437 /nfs/dbraw/zinc/29/44/37/569294437.db2.gz HFRHZFITAZRUFQ-BYNJWEBRSA-N 0 0 439.519 3.843 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002389036 569296000 /nfs/dbraw/zinc/29/60/00/569296000.db2.gz RJRGRPORLLEQDE-JOCHJYFZSA-N 0 0 446.425 3.996 50 30 IHEARN COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1ccc(C#N)c(C)c1 ZINC000225392581 569297070 /nfs/dbraw/zinc/29/70/70/569297070.db2.gz NPHFTTOHNCFPOV-UHFFFAOYSA-N 0 0 438.347 3.646 50 30 IHEARN COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 ZINC000002395840 569298300 /nfs/dbraw/zinc/29/83/00/569298300.db2.gz APSFAESWBKVVAX-UHFFFAOYSA-N 0 0 449.484 3.738 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1 ZINC000013005516 569306073 /nfs/dbraw/zinc/30/60/73/569306073.db2.gz KTJJTMSQXYHICC-UHFFFAOYSA-N 0 0 428.464 3.760 50 30 IHEARN Cc1cc(C)c(S(=O)(=O)N(CCC(C)C)S(=O)(=O)c2ccccc2C#N)c(C)c1 ZINC000013131777 569311260 /nfs/dbraw/zinc/31/12/60/569311260.db2.gz OQNCJNDOGZSNMG-UHFFFAOYSA-N 0 0 434.583 3.909 50 30 IHEARN CC(C)(C)OC(=O)NCC1(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)CCOCC1 ZINC000328592730 569317295 /nfs/dbraw/zinc/31/72/95/569317295.db2.gz ZTFYKLNPSCOPTL-HXUWFJFHSA-N 0 0 447.576 3.542 50 30 IHEARN CCOc1ccc(-n2c(N)c3c(N)nc(N(CC)CC)c(C#N)c3c(C#N)c2=S)cc1 ZINC000002641158 569413661 /nfs/dbraw/zinc/41/36/61/569413661.db2.gz AITKYLNLSBPTFP-UHFFFAOYSA-N 0 0 433.541 3.908 50 30 IHEARN Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-] ZINC000002733145 569419557 /nfs/dbraw/zinc/41/95/57/569419557.db2.gz JGCSVWHDZIJSOI-DNTJNYDQSA-N 0 0 437.432 3.541 50 30 IHEARN Cc1nn(C)c(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1Br ZINC000002782191 569421238 /nfs/dbraw/zinc/42/12/38/569421238.db2.gz ILNUTBKVZRJURI-UHFFFAOYSA-N 0 0 425.308 3.550 50 30 IHEARN N#Cc1ccsc1NC(=O)CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1 ZINC000029697765 569431770 /nfs/dbraw/zinc/43/17/70/569431770.db2.gz ZNXJWMDTBXTGJP-UHFFFAOYSA-N 0 0 436.459 3.515 50 30 IHEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2cccc(C)c2)C1=O ZINC000003044131 569438597 /nfs/dbraw/zinc/43/85/97/569438597.db2.gz YZWLJJAGOKQZCU-XLNRJJMWSA-N 0 0 429.343 3.981 50 30 IHEARN CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000003337916 569446694 /nfs/dbraw/zinc/44/66/94/569446694.db2.gz HYDSWDGQGRELPF-IBGZPJMESA-N 0 0 427.888 3.538 50 30 IHEARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)OCc2ccc(C#N)cc2)cc1 ZINC000003343602 569446974 /nfs/dbraw/zinc/44/69/74/569446974.db2.gz XZLGWRJJDUCNTJ-XMMPIXPASA-N 0 0 446.528 3.726 50 30 IHEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1OC(C)=O ZINC000217662887 569451184 /nfs/dbraw/zinc/45/11/84/569451184.db2.gz ZMOPRUXYEWGUAU-OAHLLOKOSA-N 0 0 438.432 3.939 50 30 biogenic IHEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(c2ccccc2)c2ccccc2)cc1 ZINC000031380617 569456186 /nfs/dbraw/zinc/45/61/86/569456186.db2.gz KLLQSDDITNNUMQ-LJQANCHMSA-N 0 0 432.545 3.549 50 30 IHEARN N=C(NN=Cc1cccs1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000004100146 569458998 /nfs/dbraw/zinc/45/89/98/569458998.db2.gz ZXIUFGOSJPCVKI-GNZXAGPDSA-N 0 0 427.338 3.769 50 30 IHEARN CC(=O)O[C@@]1(c2ccccc2)OC(=O)C(=O)/C1=C(/C(=O)Nc1ccccc1)c1ccccc1 ZINC000008384172 569462682 /nfs/dbraw/zinc/46/26/82/569462682.db2.gz UVBCPTZRSYMIHL-KEXKVVAXSA-N 0 0 441.439 3.621 50 30 IHEARN Cc1ccccc1OCc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n[nH]1 ZINC000008850226 569479323 /nfs/dbraw/zinc/47/93/23/569479323.db2.gz ZZOQHUKHSMUCOY-UHFFFAOYSA-N 0 0 425.539 3.845 50 30 IHEARN C/C(=N\OC(=O)c1nn(C)cc1I)c1ccc(Cl)cc1Cl ZINC000008856301 569479768 /nfs/dbraw/zinc/47/97/68/569479768.db2.gz YNOJJLJWMNKYRN-CNHKJKLMSA-N 0 0 438.052 3.913 50 30 IHEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc(O)c3)nc(N3CCCCC3)n2)cc1 ZINC000008872670 569480990 /nfs/dbraw/zinc/48/09/90/569480990.db2.gz FKAMEPKSLPSAAH-HYARGMPZSA-N 0 0 434.460 3.665 50 30 IHEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000008883336 569483075 /nfs/dbraw/zinc/48/30/75/569483075.db2.gz UWYFSMRQEQBTBG-UHFFFAOYSA-N 0 0 441.443 3.565 50 30 IHEARN COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3sc(C)c(C)c3C#N)CC2)c1 ZINC000040129061 569489812 /nfs/dbraw/zinc/48/98/12/569489812.db2.gz VLAWICWVCHEOJB-UHFFFAOYSA-N 0 0 427.526 3.745 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5ccncc5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000009044751 569497984 /nfs/dbraw/zinc/49/79/84/569497984.db2.gz LGQRMASKZLFQDJ-HXUWFJFHSA-N 0 0 443.463 3.591 50 30 IHEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(N3CCOCC3)c2CO1 ZINC000040287857 569498331 /nfs/dbraw/zinc/49/83/31/569498331.db2.gz FBTXNYKDTMDAAM-UHFFFAOYSA-N 0 0 441.915 3.556 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040288061 569498420 /nfs/dbraw/zinc/49/84/20/569498420.db2.gz SZCNMGOFUMCNRT-UHFFFAOYSA-N 0 0 449.492 3.947 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1 ZINC000009060808 569499448 /nfs/dbraw/zinc/49/94/48/569499448.db2.gz VFVXJGSMLLVQEL-KKMKTNMSSA-N 0 0 441.495 3.698 50 30 IHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)ccc1Cl ZINC000009128935 569505570 /nfs/dbraw/zinc/50/55/70/569505570.db2.gz XOFVIEFNZSVTGJ-SFHVURJKSA-N 0 0 434.945 3.630 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)c1C#N ZINC000009198855 569511131 /nfs/dbraw/zinc/51/11/31/569511131.db2.gz SHKHRFRMKPWMAJ-CQSZACIVSA-N 0 0 444.948 3.811 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009262941 569517099 /nfs/dbraw/zinc/51/70/99/569517099.db2.gz HAAVLWPRUKGYKU-UHFFFAOYSA-N 0 0 431.543 3.644 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009263316 569517144 /nfs/dbraw/zinc/51/71/44/569517144.db2.gz YZHHUWRQLIQJGI-GFCCVEGCSA-N 0 0 431.543 3.724 50 30 IHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009272133 569517842 /nfs/dbraw/zinc/51/78/42/569517842.db2.gz ODESYRIDZNROLN-QFIPXVFZSA-N 0 0 437.492 3.875 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl ZINC000009302995 569520963 /nfs/dbraw/zinc/52/09/63/569520963.db2.gz BYJVCJOWZCJPST-NGSWGXEISA-N 0 0 441.361 3.909 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312481 569521871 /nfs/dbraw/zinc/52/18/71/569521871.db2.gz MOZFYRFSTQSUJK-QRQCRPRQSA-N 0 0 437.492 3.633 50 30 biogenic IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354316 569525043 /nfs/dbraw/zinc/52/50/43/569525043.db2.gz OWWZMYDFKQCXJP-MWTRTKDXSA-N 0 0 449.503 3.800 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009428738 569533629 /nfs/dbraw/zinc/53/36/29/569533629.db2.gz QQQKFWQUEGIPBZ-DFPJYHPSSA-N 0 0 446.547 3.695 50 30 IHEARN COC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000009430946 569534022 /nfs/dbraw/zinc/53/40/22/569534022.db2.gz NTLLYSWSICQOCX-MRXNPFEDSA-N 0 0 442.360 3.599 50 30 IHEARN C[C@H](OC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000009463661 569537487 /nfs/dbraw/zinc/53/74/87/569537487.db2.gz LOLLSUZMIQHRCF-KRWDZBQOSA-N 0 0 432.476 3.640 50 30 IHEARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)Nc1sccc1C#N ZINC000009492147 569540541 /nfs/dbraw/zinc/54/05/41/569540541.db2.gz KVOWCFGBXFSZHI-VIFPVBQESA-N 0 0 442.375 3.529 50 30 IHEARN Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000009493903 569540827 /nfs/dbraw/zinc/54/08/27/569540827.db2.gz MOLMRIPPTLIQLP-UHFFFAOYSA-N 0 0 445.497 3.607 50 30 IHEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC ZINC000009556955 569546842 /nfs/dbraw/zinc/54/68/42/569546842.db2.gz OVZPCCQMIXVBFR-SANMLTNESA-N 0 0 448.519 3.521 50 30 IHEARN CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009580518 569548845 /nfs/dbraw/zinc/54/88/45/569548845.db2.gz NUYDBNSIIXYZLT-RXUIDFICSA-N 0 0 449.642 3.715 50 30 IHEARN C=C(C)CNC(=S)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000009641333 569555647 /nfs/dbraw/zinc/55/56/47/569555647.db2.gz UVVGWAGZEOTABT-UHFFFAOYSA-N 0 0 435.553 3.599 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000009669960 569558181 /nfs/dbraw/zinc/55/81/81/569558181.db2.gz CUYLWYHCTBAJLE-OAQYLSRUSA-N 0 0 444.944 3.703 50 30 IHEARN COc1ccc(NC(=S)N=C(Nc2ccc(Br)cc2)N2CCOCC2)cc1 ZINC000009722489 569563480 /nfs/dbraw/zinc/56/34/80/569563480.db2.gz GHKUSBAPTZTABI-UHFFFAOYSA-N 0 0 449.374 3.955 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N ZINC000009729137 569564251 /nfs/dbraw/zinc/56/42/51/569564251.db2.gz NXHFGHRDOWNPBW-UHFFFAOYSA-N 0 0 443.536 3.731 50 30 IHEARN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000009789297 569568145 /nfs/dbraw/zinc/56/81/45/569568145.db2.gz QATBYIQSTQRJNG-GOSISDBHSA-N 0 0 436.283 3.951 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(Cl)cc1 ZINC000009969614 569576109 /nfs/dbraw/zinc/57/61/09/569576109.db2.gz IUSZINPSURETBD-ZUOKHONESA-N 0 0 427.884 3.888 50 30 IHEARN Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C#N)c1C ZINC000010186935 569578532 /nfs/dbraw/zinc/57/85/32/569578532.db2.gz XCHBCQXSDWUHEB-UHFFFAOYSA-N 0 0 444.003 3.991 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc(CC)cc2c1=O ZINC000010418473 569581963 /nfs/dbraw/zinc/58/19/63/569581963.db2.gz DDFGMNZOUANCDP-CZUORRHYSA-N 0 0 448.614 3.703 50 30 IHEARN C=C(C)CN(CC)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000015002814 518596978 /nfs/dbraw/zinc/59/69/78/518596978.db2.gz URMNDXYFIOWDOZ-UHFFFAOYSA-N 0 0 431.496 3.974 50 30 IHEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc(-c2ccccc2)cs1 ZINC000013141084 518740858 /nfs/dbraw/zinc/74/08/58/518740858.db2.gz LJXUQVKBDULFEM-UHFFFAOYSA-N 0 0 427.551 3.893 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)COC ZINC000036119308 518748519 /nfs/dbraw/zinc/74/85/19/518748519.db2.gz JTBIXCXIBUTVSV-FQEVSTJZSA-N 0 0 442.581 3.531 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)CC ZINC000036309177 518749276 /nfs/dbraw/zinc/74/92/76/518749276.db2.gz MJWOHKGOMUXBCG-UGKGYDQZSA-N 0 0 428.598 3.820 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)CC ZINC000036309178 518749606 /nfs/dbraw/zinc/74/96/06/518749606.db2.gz MJWOHKGOMUXBCG-KNQAVFIVSA-N 0 0 428.598 3.820 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)C1CC1 ZINC000036121273 518749895 /nfs/dbraw/zinc/74/98/95/518749895.db2.gz CKBRCLIACCINMQ-FQEVSTJZSA-N 0 0 428.529 3.817 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)C(C)C ZINC000036117499 518750404 /nfs/dbraw/zinc/75/04/04/518750404.db2.gz LBHXPMFWVIRUII-NRFANRHFSA-N 0 0 442.581 3.932 50 30 IHEARN C=CCN(CC=C)C(=O)CN(CC(=O)N1CCS[C@@H]1c1ccccc1Cl)C1CC1 ZINC000035843728 518762756 /nfs/dbraw/zinc/76/27/56/518762756.db2.gz DQVIXUNTAUJHAH-JOCHJYFZSA-N 0 0 434.005 3.579 50 30 IHEARN C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC ZINC000009966402 518764516 /nfs/dbraw/zinc/76/45/16/518764516.db2.gz IKBXNIGNOKKKGC-UHFFFAOYSA-N 0 0 435.549 3.995 50 30 IHEARN C=CCN(Cc1cccs1)S(=O)(=O)c1cc(OC)c(OC)cc1Br ZINC000022287226 518792277 /nfs/dbraw/zinc/79/22/77/518792277.db2.gz KAPSXVXLRWPJEW-UHFFFAOYSA-N 0 0 432.361 3.905 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)SC1=S ZINC000002958063 518833444 /nfs/dbraw/zinc/83/34/44/518833444.db2.gz ADPJSMASLDBXMZ-QGOAFFKASA-N 0 0 447.559 3.850 50 30 IHEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccs1 ZINC000019913095 518969387 /nfs/dbraw/zinc/96/93/87/518969387.db2.gz DKCAILGMTATOCQ-HJSWGEQOSA-N 0 0 448.569 3.691 50 30 IHEARN C=CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000036147031 518988458 /nfs/dbraw/zinc/98/84/58/518988458.db2.gz YBBZWKMKJLGMEF-UNMCSNQZSA-N 0 0 444.959 3.907 50 30 IHEARN C=CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000036145944 518988636 /nfs/dbraw/zinc/98/86/36/518988636.db2.gz QFWFRZYIHYOJMR-SFTDATJTSA-N 0 0 430.495 3.832 50 30 IHEARN C=CCO[C@@H]1C[C@](OCc2ccc(F)cc2)(C(=O)NCC(C)C)C[C@H]2OC(C)(C)O[C@H]21 ZINC000037401686 518998590 /nfs/dbraw/zinc/99/85/90/518998590.db2.gz YIQCZOYVTJPAIW-IUBSTNSRSA-N 0 0 435.536 3.738 50 30 IHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC ZINC000009592088 519049740 /nfs/dbraw/zinc/04/97/40/519049740.db2.gz GZHDHSQBAIYPFR-QFIPXVFZSA-N 0 0 435.476 3.866 50 30 IHEARN C=CCOc1cccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c1 ZINC000055091174 519053479 /nfs/dbraw/zinc/05/34/79/519053479.db2.gz ZTBKRIYKJCCPBZ-QFIPXVFZSA-N 0 0 435.568 3.687 50 30 IHEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 ZINC000012343940 519092270 /nfs/dbraw/zinc/09/22/70/519092270.db2.gz LBRQZIYPEPIUGR-SFHVURJKSA-N 0 0 437.437 3.957 50 30 IHEARN CC(C)(C)c1ncc(C(=O)NCCN(CCO)C(=O)c2cnc(C(C)(C)C)s2)s1 ZINC000328591971 519107014 /nfs/dbraw/zinc/10/70/14/519107014.db2.gz JICBPFPDMSJIBY-UHFFFAOYSA-N 0 0 438.619 3.634 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2cccc(Cl)c2)c1=O ZINC000037558531 519156375 /nfs/dbraw/zinc/15/63/75/519156375.db2.gz NOJMDKWIXLKXDS-UHFFFAOYSA-N 0 0 428.826 3.515 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@H](C(=O)NC(N)=O)C(C)C ZINC000012808590 519184256 /nfs/dbraw/zinc/18/42/56/519184256.db2.gz PLCOMWRPMKXCRS-IBGZPJMESA-N 0 0 445.589 3.787 50 30 IHEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccoc1C ZINC000008895328 519204953 /nfs/dbraw/zinc/20/49/53/519204953.db2.gz JBBJQJKFYMJUCD-CQSZACIVSA-N 0 0 437.525 3.889 50 30 IHEARN C=CCn1c(SCc2ccc(C(=O)N3CCN(CC)CC3)cc2)nnc1-c1ccco1 ZINC000037398103 519238201 /nfs/dbraw/zinc/23/82/01/519238201.db2.gz OGHCGWZFBCQUGC-UHFFFAOYSA-N 0 0 437.569 3.794 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccccc2F)c1C ZINC000064813757 519268887 /nfs/dbraw/zinc/26/88/87/519268887.db2.gz QWHWERUZOPGSFP-UHFFFAOYSA-N 0 0 431.471 3.681 50 30 IHEARN CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000033470299 519481324 /nfs/dbraw/zinc/48/13/24/519481324.db2.gz YBBVGJYJAJCVJO-XDHOZWIPSA-N 0 0 437.521 3.548 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(C)c(Cl)c2)NCc2cccnc2)cc1 ZINC000015828072 519675970 /nfs/dbraw/zinc/67/59/70/519675970.db2.gz WZYVTSATGHFNIT-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000034720405 519820261 /nfs/dbraw/zinc/82/02/61/519820261.db2.gz NAIMMYRZWGHDCT-AMCKHAKVSA-N 0 0 434.536 3.865 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000102596999 519840112 /nfs/dbraw/zinc/84/01/12/519840112.db2.gz WWOUTGMVLVPUNP-WOOAAIBNSA-N 0 0 444.325 3.987 50 30 IHEARN CCCCCCCCS(=O)(=O)N1CCC2(CC1)SCC(=O)N2Cc1ccco1 ZINC000103013405 520046073 /nfs/dbraw/zinc/04/60/73/520046073.db2.gz QPUSEFLPIZMGSI-UHFFFAOYSA-N 0 0 428.620 3.837 50 30 IHEARN CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1 ZINC000012861244 520337280 /nfs/dbraw/zinc/33/72/80/520337280.db2.gz HXCSXCLVGBBYGW-UHFFFAOYSA-N 0 0 429.542 3.979 50 30 IHEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000013482644 520419736 /nfs/dbraw/zinc/41/97/36/520419736.db2.gz DJXNIOUBZDVSAN-UQIDSAAFSA-N 0 0 441.524 3.652 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 ZINC000035880493 520502930 /nfs/dbraw/zinc/50/29/30/520502930.db2.gz KJGLYLYLQUUUHQ-ZSSDLHNXSA-N 0 0 435.879 3.655 50 30 IHEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O ZINC000015669419 520568337 /nfs/dbraw/zinc/56/83/37/520568337.db2.gz ZGUPTWSUVVSDOJ-UHFFFAOYSA-N 0 0 429.494 3.614 50 30 IHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102891397 520853407 /nfs/dbraw/zinc/85/34/07/520853407.db2.gz JYCOZDSOIAFOAQ-JBCNATCCSA-N 0 0 425.481 3.639 50 30 IHEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccco4)o3)cc2)CC1 ZINC000012421245 521029486 /nfs/dbraw/zinc/02/94/86/521029486.db2.gz ZYWUMCQXVMPFEQ-UHFFFAOYSA-N 0 0 426.498 3.839 50 30 IHEARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1 ZINC000012537032 521983451 /nfs/dbraw/zinc/98/34/51/521983451.db2.gz BQGYFZPEBLJBNO-UHFFFAOYSA-N 0 0 439.924 3.637 50 30 IHEARN COc1cc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc(OC)c1OC ZINC000001884987 522167660 /nfs/dbraw/zinc/16/76/60/522167660.db2.gz QLCBVSDKUQASTL-QGMBQPNBSA-N 0 0 449.470 3.537 50 30 IHEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(F)cc1 ZINC000013573532 522830230 /nfs/dbraw/zinc/83/02/30/522830230.db2.gz ZDFPXHBVRDFAJX-LJQANCHMSA-N 0 0 434.533 3.753 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000019857891 522884917 /nfs/dbraw/zinc/88/49/17/522884917.db2.gz NAENSSYXXUOWNC-DOPJRALCSA-N 0 0 443.546 3.743 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036257613 522895719 /nfs/dbraw/zinc/89/57/19/522895719.db2.gz VZMVZVCRPGEEKT-VCHYOVAHSA-N 0 0 427.478 3.871 50 30 IHEARN COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019760607 522916540 /nfs/dbraw/zinc/91/65/40/522916540.db2.gz UGNSBCMBXJAMMP-OPAMFIHVSA-N 0 0 441.524 3.727 50 30 IHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc(OC)c1OC ZINC000013568507 522957763 /nfs/dbraw/zinc/95/77/63/522957763.db2.gz GFFFOCPGMKUVHI-CZUORRHYSA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1OC ZINC000013576240 523227307 /nfs/dbraw/zinc/22/73/07/523227307.db2.gz VAELRDDVGIUXNL-LJQANCHMSA-N 0 0 432.436 3.789 50 30 IHEARN COCCCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913113 523271755 /nfs/dbraw/zinc/27/17/55/523271755.db2.gz VTAOAFNLKHMMSN-VWTGEQJNSA-N 0 0 434.514 3.523 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009272016 523279525 /nfs/dbraw/zinc/27/95/25/523279525.db2.gz YMZOKQRSVPRGQC-FQEVSTJZSA-N 0 0 440.452 3.527 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000102797526 523375715 /nfs/dbraw/zinc/37/57/15/523375715.db2.gz PEBUXAYZBYXJFN-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN COc1ccc(/C=N/n2cnc3c4ccccc4[nH]c3c2=O)cc1COc1ccccn1 ZINC000013496687 523458239 /nfs/dbraw/zinc/45/82/39/523458239.db2.gz NSMMNSNQELZPGB-UVHMKAGCSA-N 0 0 425.448 3.743 50 30 IHEARN COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(OC)c1 ZINC000020767317 523464440 /nfs/dbraw/zinc/46/44/40/523464440.db2.gz UXMUGEPUGSHKLP-UHFFFAOYSA-N 0 0 446.935 3.851 50 30 IHEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1 ZINC000022142784 523649035 /nfs/dbraw/zinc/64/90/35/523649035.db2.gz HAULPWQTIOCROI-UHFFFAOYSA-N 0 0 436.489 3.619 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F ZINC000013482745 523663288 /nfs/dbraw/zinc/66/32/88/523663288.db2.gz JTSBLZCBSZDXSN-LPLGYCIKSA-N 0 0 441.499 3.925 50 30 IHEARN CCn1ncc(/C=C/C(=O)/C(=C/c2cnn(CC)c2C)n2nc(C)c([N+](=O)[O-])c2C)c1C ZINC000020606154 523688315 /nfs/dbraw/zinc/68/83/15/523688315.db2.gz GJJVXZXFASTIBQ-XXJPQEPQSA-N 0 0 437.504 3.738 50 30 IHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013568692 524114304 /nfs/dbraw/zinc/11/43/04/524114304.db2.gz DFEBRJYOUANQOR-YJBOKZPZSA-N 0 0 437.492 3.725 50 30 IHEARN COc1cccc([C@@H]2c3c(N)nc(SC)nc3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000012536990 524136723 /nfs/dbraw/zinc/13/67/23/524136723.db2.gz HNRLVQSABPNVBJ-HNNXBMFYSA-N 0 0 426.542 3.999 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3cccc(F)c3)CC2)o1 ZINC000021799698 524323096 /nfs/dbraw/zinc/32/30/96/524323096.db2.gz DGABHNVZGQWGKW-MDZDMXLPSA-N 0 0 432.455 3.827 50 30 IHEARN COc1ccccc1OCCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000068713391 524672858 /nfs/dbraw/zinc/67/28/58/524672858.db2.gz IRIVGIGWXIJXFJ-QLWPUQSHSA-N 0 0 443.499 3.981 50 30 IHEARN COc1ccccc1OCCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000068713393 524672882 /nfs/dbraw/zinc/67/28/82/524672882.db2.gz IRIVGIGWXIJXFJ-VHRAYMLOSA-N 0 0 443.499 3.981 50 30 IHEARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000000849883 524926302 /nfs/dbraw/zinc/92/63/02/524926302.db2.gz LUPOOKUWAUCKSU-ZQFKLAOWSA-N 0 0 438.439 3.653 50 30 IHEARN C[C@H](NC(=O)CON=C(N)c1cccc(Cn2cnc3ccccc32)c1)c1ccc(F)cc1 ZINC000058151973 524966738 /nfs/dbraw/zinc/96/67/38/524966738.db2.gz QOULGUCRAZIFEO-KRWDZBQOSA-N 0 0 445.498 3.738 50 30 IHEARN COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 ZINC000012780586 525240310 /nfs/dbraw/zinc/24/03/10/525240310.db2.gz OBGVNVRERZDKAU-QFIPXVFZSA-N 0 0 441.553 3.645 50 30 IHEARN Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3cccs3)nc2C#N)CC1 ZINC000021799847 525280025 /nfs/dbraw/zinc/28/00/25/525280025.db2.gz KAJXGYHJTMUMQS-CMDGGOBGSA-N 0 0 434.521 3.814 50 30 IHEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(OC(F)(F)F)cc2)ccc1Br ZINC000013609878 525367462 /nfs/dbraw/zinc/36/74/62/525367462.db2.gz SFALYJCVYKTTPT-UHFFFAOYSA-N 0 0 447.207 3.899 50 30 IHEARN COc1ccc2c(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3cccnc3)c[nH]c2c1 ZINC000032046736 525494525 /nfs/dbraw/zinc/49/45/25/525494525.db2.gz BQNGPHUVFQWNPO-JJFYIABZSA-N 0 0 445.500 4.000 50 30 IHEARN COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccco3)c(=O)n21 ZINC000006237751 525651920 /nfs/dbraw/zinc/65/19/20/525651920.db2.gz MANTVZJKFXTYTI-JPFXZVHCSA-N 0 0 444.512 3.579 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)c1 ZINC000085945439 525782322 /nfs/dbraw/zinc/78/23/22/525782322.db2.gz MIHYFJKFXFOODO-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C\c1cccs1)O2 ZINC000096600536 525933121 /nfs/dbraw/zinc/93/31/21/525933121.db2.gz GTVZTWOCDFXPMH-DEDYPNTBSA-N 0 0 426.538 3.547 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008871831 526024321 /nfs/dbraw/zinc/02/43/21/526024321.db2.gz FAETWEOLEYTVOY-NRFANRHFSA-N 0 0 440.927 3.559 50 30 IHEARN Cc1ccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4cccc(C)c4)s3)CC2)cc1 ZINC000021704647 526110504 /nfs/dbraw/zinc/11/05/04/526110504.db2.gz ZHWIJCZKSLGBBB-UHFFFAOYSA-N 0 0 435.553 3.868 50 30 IHEARN COc1cccc(N2C[C@@H](C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)CC2=O)c1 ZINC000012851364 526161648 /nfs/dbraw/zinc/16/16/48/526161648.db2.gz YKCFBOVKANFRQF-KRWDZBQOSA-N 0 0 432.505 3.606 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000009470570 526268783 /nfs/dbraw/zinc/26/87/83/526268783.db2.gz ASFDLNZHSIUVCB-HSZRJFAPSA-N 0 0 443.455 3.942 50 30 IHEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cc1 ZINC000013074515 526443117 /nfs/dbraw/zinc/44/31/17/526443117.db2.gz XYAFCURLVNMLBC-UHFFFAOYSA-N 0 0 427.460 3.925 50 30 IHEARN N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 ZINC000012605871 526484087 /nfs/dbraw/zinc/48/40/87/526484087.db2.gz OMTGIOIBVLQOTC-UHFFFAOYSA-N 0 0 435.461 3.534 50 30 IHEARN N#Cc1ccc(-c2ccc(OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000012582553 526581438 /nfs/dbraw/zinc/58/14/38/526581438.db2.gz TVVDLPGRILYTFU-JOCHJYFZSA-N 0 0 438.549 3.562 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000009448004 526605544 /nfs/dbraw/zinc/60/55/44/526605544.db2.gz USAILCUYPHGING-NCCQTLTRSA-N 0 0 448.997 3.570 50 30 IHEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccco1)N1CCOCC1 ZINC000035671674 526786343 /nfs/dbraw/zinc/78/63/43/526786343.db2.gz SNJJAXBEQUGZTC-SFHVURJKSA-N 0 0 428.876 3.857 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102884948 526954538 /nfs/dbraw/zinc/95/45/38/526954538.db2.gz PVHDCQBCEAZJHH-AYWGPLOBSA-N 0 0 442.471 3.517 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000035146943 527159743 /nfs/dbraw/zinc/15/97/43/527159743.db2.gz MNLPKDSJBRFWGA-BLLLJJGKSA-N 0 0 437.345 3.812 50 30 IHEARN O=c1cc(NN2C(=O)C[C@H](c3ccccc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376903 527482402 /nfs/dbraw/zinc/48/24/02/527482402.db2.gz QXRXTVBCFSDKRJ-GOSISDBHSA-N 0 0 426.476 3.787 50 30 IHEARN FC(F)(F)c1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000006473872 527685052 /nfs/dbraw/zinc/68/50/52/527685052.db2.gz XQTCSIVPAAYXDN-AFUMVMLFSA-N 0 0 443.433 3.917 50 30 IHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccc(C)cc1 ZINC000000658071 555525803 /nfs/dbraw/zinc/52/58/03/555525803.db2.gz SSVZJASXTFZHDH-BUVRLJJBSA-N 0 0 438.505 3.844 50 30 IHEARN COc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Br)cc1 ZINC000000695472 555542662 /nfs/dbraw/zinc/54/26/62/555542662.db2.gz HYMHYOXTYYZUSM-RQZCQDPDSA-N 0 0 448.136 3.533 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 ZINC000000838645 555567596 /nfs/dbraw/zinc/56/75/96/555567596.db2.gz ANWAWVKSAVBQTG-XDHUDOTRSA-N 0 0 449.503 3.944 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001439635 555697062 /nfs/dbraw/zinc/69/70/62/555697062.db2.gz FUGRPPUDDSKKIK-SCLBCKFNSA-N 0 0 430.298 3.717 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001439634 555697104 /nfs/dbraw/zinc/69/71/04/555697104.db2.gz FUGRPPUDDSKKIK-UGSOOPFHSA-N 0 0 430.298 3.717 50 30 IHEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002359293 555772058 /nfs/dbraw/zinc/77/20/58/555772058.db2.gz SRONQJRLSPKJIM-JFLMPSFJSA-N 0 0 430.512 3.594 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002774770 555817091 /nfs/dbraw/zinc/81/70/91/555817091.db2.gz YPMQABYHJAQIBO-NTKDMRAZSA-N 0 0 433.504 3.943 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002774772 555817138 /nfs/dbraw/zinc/81/71/38/555817138.db2.gz YPMQABYHJAQIBO-YADARESESA-N 0 0 433.504 3.943 50 30 IHEARN COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O ZINC000002890227 555859605 /nfs/dbraw/zinc/85/96/05/555859605.db2.gz BELCFSNXCMAJNK-QFIPXVFZSA-N 0 0 446.425 3.632 50 30 IHEARN C=CCN1CCN(C(=O)c2ccc(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1 ZINC000034760908 555904108 /nfs/dbraw/zinc/90/41/08/555904108.db2.gz BFAVEGPJQQNJPT-XLNRJJMWSA-N 0 0 447.560 3.867 50 30 IHEARN O=[N+]([O-])c1ccc(SCCOS(=O)(=O)c2cccc(C(F)(F)F)c2)c2nonc21 ZINC000003467180 555936006 /nfs/dbraw/zinc/93/60/06/555936006.db2.gz QFACRQWWXLFAJA-UHFFFAOYSA-N 0 0 449.388 3.647 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1 ZINC000004019585 555953199 /nfs/dbraw/zinc/95/31/99/555953199.db2.gz PSXZVRXTUAXLTB-NYHFZMIOSA-N 0 0 437.492 3.633 50 30 IHEARN COc1ccc(Nc2nc(N=NCc3ccccc3O)nc(NCc3ccco3)n2)cc1 ZINC000004044985 555955139 /nfs/dbraw/zinc/95/51/39/555955139.db2.gz BDEGVDFOAFGIRF-ZMOGYAJESA-N 0 0 431.456 3.981 50 30 IHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1 ZINC000008385248 556161252 /nfs/dbraw/zinc/16/12/52/556161252.db2.gz WVWZHTQFVHVJJO-VLZBMTSBSA-N 0 0 425.510 3.850 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008738836 556205523 /nfs/dbraw/zinc/20/55/23/556205523.db2.gz IUKVOHXIGRNGMT-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000008740798 556206631 /nfs/dbraw/zinc/20/66/31/556206631.db2.gz SOHVKWLJLKTVMY-OAQYLSRUSA-N 0 0 430.460 3.877 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008926849 556234365 /nfs/dbraw/zinc/23/43/65/556234365.db2.gz VGHONIAQXJZECM-LJQANCHMSA-N 0 0 431.872 3.582 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000008926851 556234496 /nfs/dbraw/zinc/23/44/96/556234496.db2.gz AWBBHKPBMKKUQV-HXUWFJFHSA-N 0 0 445.899 3.972 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009313100 556280489 /nfs/dbraw/zinc/28/04/89/556280489.db2.gz KQWVOYYURHSFNN-SFHVURJKSA-N 0 0 446.297 3.682 50 30 IHEARN COc1cc(/C=N/N=c2/scc(-c3ccc([N+](=O)[O-])cc3)n2C)cc(OC)c1OC ZINC000004453595 556298425 /nfs/dbraw/zinc/29/84/25/556298425.db2.gz YJJZRTCUOGICII-KYPJYIKXSA-N 0 0 428.470 3.622 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1 ZINC000032772694 556335619 /nfs/dbraw/zinc/33/56/19/556335619.db2.gz TVMVEOYPCFWFAH-WNSKOXEYSA-N 0 0 440.569 3.952 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000004541045 556430332 /nfs/dbraw/zinc/43/03/32/556430332.db2.gz MWFIKSOJEHLUMY-OAQYLSRUSA-N 0 0 425.481 3.545 50 30 IHEARN Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1C ZINC000029121277 556467843 /nfs/dbraw/zinc/46/78/43/556467843.db2.gz KAHCYUQJSPPFCU-UHFFFAOYSA-N 0 0 434.540 3.606 50 30 IHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000015659967 556541442 /nfs/dbraw/zinc/54/14/42/556541442.db2.gz UCYFFNTUWYLVPT-RHLNUJDMSA-N 0 0 431.359 3.679 50 30 IHEARN CCOc1cc(C#N)ccc1OCC(=O)N(CC)Cc1cc(Br)ccc1O ZINC000072304695 556549222 /nfs/dbraw/zinc/54/92/22/556549222.db2.gz QXIZPFPWGWIBIW-UHFFFAOYSA-N 0 0 433.302 3.853 50 30 IHEARN C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015886961 556561585 /nfs/dbraw/zinc/56/15/85/556561585.db2.gz MNSGNOHZCMEQCT-ZDUSSCGKSA-N 0 0 437.974 3.930 50 30 IHEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2c(C)nn(C)c2C)cc1 ZINC000032972431 556590566 /nfs/dbraw/zinc/59/05/66/556590566.db2.gz HUWANGWCBVVKTP-UHFFFAOYSA-N 0 0 449.511 3.562 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccc2c(c1)OCCO2 ZINC000032972487 556590718 /nfs/dbraw/zinc/59/07/18/556590718.db2.gz WTYACQNUYCLRAI-UHFFFAOYSA-N 0 0 433.512 3.515 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OCC)c2)cc1 ZINC000016734353 556632725 /nfs/dbraw/zinc/63/27/25/556632725.db2.gz ATMNDDBDJHJIKO-JOCHJYFZSA-N 0 0 437.492 3.875 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016805753 556643713 /nfs/dbraw/zinc/64/37/13/556643713.db2.gz ZEDKKSUUBYVTRT-JOCHJYFZSA-N 0 0 437.492 3.875 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(Cc2nccn2C(F)F)C2CC2)c1C#N ZINC000032927373 556656350 /nfs/dbraw/zinc/65/63/50/556656350.db2.gz DCMZLZQUOKQDKG-UHFFFAOYSA-N 0 0 442.470 3.813 50 30 IHEARN O=S1(=O)N=C(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c2ccccc21 ZINC000017096756 556660667 /nfs/dbraw/zinc/66/06/67/556660667.db2.gz ILHPCUVPPYYNQB-RGVLZGJSSA-N 0 0 430.283 3.782 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011859774 556664136 /nfs/dbraw/zinc/66/41/36/556664136.db2.gz QEWNVNAONYKEOZ-DRPNJFNCSA-N 0 0 446.550 3.693 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017162689 556670750 /nfs/dbraw/zinc/67/07/50/556670750.db2.gz JZZCOUIBDFEFIJ-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)s1 ZINC000013720553 556717118 /nfs/dbraw/zinc/71/71/18/556717118.db2.gz HALJOEUGEKGSFV-MRXNPFEDSA-N 0 0 428.539 3.687 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000000626576 556718511 /nfs/dbraw/zinc/71/85/11/556718511.db2.gz VPQRNZFGZFCEOA-KRWDZBQOSA-N 0 0 436.302 3.694 50 30 biogenic,in-vitro IHEARN COC(=O)c1sc(NC(=O)c2cccc(I)c2)c(C#N)c1C ZINC000013894198 556749418 /nfs/dbraw/zinc/74/94/18/556749418.db2.gz CSSXGDRLCVMIMA-UHFFFAOYSA-N 0 0 426.235 3.572 50 30 IHEARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1Cl)Nc1nc[nH]n1 ZINC000033175300 556886912 /nfs/dbraw/zinc/88/69/12/556886912.db2.gz QHVDMUMQIZERNH-UHFFFAOYSA-N 0 0 426.889 3.597 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000019831191 556926436 /nfs/dbraw/zinc/92/64/36/556926436.db2.gz MPSUHUXDFJLAPF-QFIPXVFZSA-N 0 0 437.492 3.649 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1cccc(Cl)c1Cl)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000019857067 556931478 /nfs/dbraw/zinc/93/14/78/556931478.db2.gz RYOUXWVIBJZOIC-GXTWGEPZSA-N 0 0 437.345 3.812 50 30 IHEARN CCCCCCCn1c(C)nc2c(c3nc4ccccc4nc3n2N(C(C)=O)C(C)=O)c1=O ZINC000097998522 557005845 /nfs/dbraw/zinc/00/58/45/557005845.db2.gz KSMJTKFGZKUEGL-UHFFFAOYSA-N 0 0 448.527 3.604 50 30 IHEARN N#Cc1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153902 557029193 /nfs/dbraw/zinc/02/91/93/557029193.db2.gz MPBMXSPMZOBKRI-OAQYLSRUSA-N 0 0 431.517 3.957 50 30 IHEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)cc(OC)c1OC ZINC000046128301 557039066 /nfs/dbraw/zinc/03/90/66/557039066.db2.gz GGIDMGHRNMJCSM-UHFFFAOYSA-N 0 0 438.459 3.645 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NC[C@@H]1CCCO1 ZINC000046129768 557039651 /nfs/dbraw/zinc/03/96/51/557039651.db2.gz FOIBSLSRXIWCER-SFHVURJKSA-N 0 0 430.936 3.792 50 30 IHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Cl)c2C)cc1C ZINC000046133910 557040364 /nfs/dbraw/zinc/04/03/64/557040364.db2.gz CLPOULXTFUSPCJ-UHFFFAOYSA-N 0 0 428.964 3.795 50 30 IHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)c1 ZINC000046132765 557042562 /nfs/dbraw/zinc/04/25/62/557042562.db2.gz GANLRNQPVCQYJO-SFHVURJKSA-N 0 0 432.318 3.835 50 30 IHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 ZINC000046133045 557042892 /nfs/dbraw/zinc/04/28/92/557042892.db2.gz YGDXCCFKAGWODI-INIZCTEOSA-N 0 0 435.402 3.811 50 30 IHEARN CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc(F)ccc1F ZINC000048262939 557049961 /nfs/dbraw/zinc/04/99/61/557049961.db2.gz XZDRWZGSRKFBCX-USCONSEESA-N 0 0 428.435 3.745 50 30 IHEARN C=CCn1c(SCc2nc(-c3cccc(C)c3)no2)nc2cc3c(cc2c1=O)OCO3 ZINC000033279719 557062565 /nfs/dbraw/zinc/06/25/65/557062565.db2.gz MFDWYTDMTGLSEI-UHFFFAOYSA-N 0 0 434.477 3.962 50 30 IHEARN Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000033315004 557098947 /nfs/dbraw/zinc/09/89/47/557098947.db2.gz UOHZAZGVHPPPOJ-UXHICEINSA-N 0 0 443.594 3.860 50 30 IHEARN C=CCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(OC)c(OC)c3)N2C1=S ZINC000002730297 557130242 /nfs/dbraw/zinc/13/02/42/557130242.db2.gz VYWBJMZESRVWOD-XMSQKQJNSA-N 0 0 433.533 3.814 50 30 IHEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000003410121 557137807 /nfs/dbraw/zinc/13/78/07/557137807.db2.gz HNEFACKNJTTZPE-UHFFFAOYSA-N 0 0 436.537 3.733 50 30 IHEARN CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1 ZINC000011408365 557142572 /nfs/dbraw/zinc/14/25/72/557142572.db2.gz KBAODTABKNKHCT-UHFFFAOYSA-N 0 0 430.464 3.720 50 30 IHEARN COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 ZINC000024392527 557146008 /nfs/dbraw/zinc/14/60/08/557146008.db2.gz BLAXANRDYDZRIW-JOCHJYFZSA-N 0 0 441.553 3.645 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccc(F)c1 ZINC000009289910 557183695 /nfs/dbraw/zinc/18/36/95/557183695.db2.gz RHEOIOYXIHQPGY-UHFFFAOYSA-N 0 0 425.489 3.959 50 30 IHEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(-c2ccccc2)cc1 ZINC000100874599 557196778 /nfs/dbraw/zinc/19/67/78/557196778.db2.gz FOXCNHDBCATBPZ-BZZOAKBMSA-N 0 0 449.557 3.944 50 30 IHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000018038351 557232225 /nfs/dbraw/zinc/23/22/25/557232225.db2.gz GMUJGWHJIQSGGT-BHIFYINESA-N 0 0 440.415 3.518 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000018197922 557249703 /nfs/dbraw/zinc/24/97/03/557249703.db2.gz FEHMPLQNCVFKOF-CWTRNNRKSA-N 0 0 438.509 3.781 50 30 IHEARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O ZINC000100415960 557260086 /nfs/dbraw/zinc/26/00/86/557260086.db2.gz YYGPWYKIUJWETF-SFHVURJKSA-N 0 0 427.504 3.547 50 30 IHEARN CN=C(Nc1ccccc1OC)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100570689 557265082 /nfs/dbraw/zinc/26/50/82/557265082.db2.gz CLIYOILBXPKRFG-INIZCTEOSA-N 0 0 448.342 3.730 50 30 IHEARN CCCC(=O)N(Cc1ccc(C#N)cc1)c1nn2c(nc(C)c(Cc3ccccc3)c2=O)[nH]1 ZINC000101878378 557304374 /nfs/dbraw/zinc/30/43/74/557304374.db2.gz AVMRIMVXGYLEQF-UHFFFAOYSA-N 0 0 440.507 3.522 50 30 IHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1OC ZINC000033162062 557327884 /nfs/dbraw/zinc/32/78/84/557327884.db2.gz QSURXVLPZLEQAF-QNGOZBTKSA-N 0 0 449.532 3.728 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102516674 557350647 /nfs/dbraw/zinc/35/06/47/557350647.db2.gz KXUGDTGTXVEIHZ-NXLSWJSLSA-N 0 0 448.563 3.872 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102528695 557354472 /nfs/dbraw/zinc/35/44/72/557354472.db2.gz HHWQQLCFRWSXAM-LFVOPCPISA-N 0 0 431.872 3.512 50 30 IHEARN COc1cc(OC)c([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000102577960 557355120 /nfs/dbraw/zinc/35/51/20/557355120.db2.gz XBRTVMWWMOPCJV-NRFANRHFSA-N 0 0 447.491 3.756 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102588925 557356448 /nfs/dbraw/zinc/35/64/48/557356448.db2.gz UCOOIRUBDYPYSI-SELCWUDQSA-N 0 0 425.397 3.725 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000102600610 557357759 /nfs/dbraw/zinc/35/77/59/557357759.db2.gz ZXZCBGJITKWECU-SJYAKKJOSA-N 0 0 448.997 3.964 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102623813 557359979 /nfs/dbraw/zinc/35/99/79/557359979.db2.gz OEZQDNVQZAFVNF-SELCWUDQSA-N 0 0 425.397 3.725 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000100209159 557367550 /nfs/dbraw/zinc/36/75/50/557367550.db2.gz KLWPAZFMZNRXKA-GZTJUZNOSA-N 0 0 442.449 3.853 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102806378 557387143 /nfs/dbraw/zinc/38/71/43/557387143.db2.gz GQGMUXBGOPMTMB-MOBKVPTQSA-N 0 0 431.492 3.712 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102799699 557389921 /nfs/dbraw/zinc/38/99/21/557389921.db2.gz GTKWUKPEWHQCKS-SELCWUDQSA-N 0 0 430.844 3.706 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102875713 557396821 /nfs/dbraw/zinc/39/68/21/557396821.db2.gz RRQTXOGHQAIERC-FPUHYBSFSA-N 0 0 442.855 3.849 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102858219 557399084 /nfs/dbraw/zinc/39/90/84/557399084.db2.gz FQEMZUQRRUATKX-NHFXJNLRSA-N 0 0 434.404 3.818 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2ccncc2)cc1 ZINC000102893360 557405685 /nfs/dbraw/zinc/40/56/85/557405685.db2.gz FTIQVYCKIDGPRW-MOBKVPTQSA-N 0 0 437.540 3.634 50 30 IHEARN C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000002989052 557654585 /nfs/dbraw/zinc/65/45/85/557654585.db2.gz BQZWRSFAYUPISM-UHFFFAOYSA-N 0 0 427.353 3.795 50 30 IHEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1 ZINC000000884463 557854789 /nfs/dbraw/zinc/85/47/89/557854789.db2.gz PTOXUFGOKMWPSO-YQMDHOPXSA-N 0 0 445.928 3.727 50 30 IHEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)NC[C@H]1CCCO1 ZINC000000937455 562919660 /nfs/dbraw/zinc/91/96/60/562919660.db2.gz XLWMQMRZWWGWGW-MRXNPFEDSA-N 0 0 441.578 3.698 50 30 IHEARN COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)CC1 ZINC000002329087 562927016 /nfs/dbraw/zinc/92/70/16/562927016.db2.gz WPYCEJIKZSSNAZ-GOSISDBHSA-N 0 0 445.523 3.524 50 30 aggregator IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009313221 562969234 /nfs/dbraw/zinc/96/92/34/562969234.db2.gz CCNWCGITTWNQAW-HSZRJFAPSA-N 0 0 442.471 3.940 50 30 IHEARN CC(C)c1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1 ZINC000009530018 562972970 /nfs/dbraw/zinc/97/29/70/562972970.db2.gz FQLIVGIHBULWBR-RTBURBONSA-N 0 0 429.567 3.552 50 30 IHEARN C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000032109975 568781491 /nfs/dbraw/zinc/78/14/91/568781491.db2.gz RZELSRMNVSCQBH-WJDWOHSUSA-N 0 0 443.322 3.732 50 30 IHEARN CCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000001410059 568787525 /nfs/dbraw/zinc/78/75/25/568787525.db2.gz OYNGJKXXPGPSCB-UHFFFAOYSA-N 0 0 446.528 3.621 50 30 IHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000046140715 568788631 /nfs/dbraw/zinc/78/86/31/568788631.db2.gz ZQSARQVMZROQSL-UHFFFAOYSA-N 0 0 448.489 3.798 50 30 IHEARN COc1ccc(/C=N/n2nnc(C(=O)NCc3ccccc3)c2OCc2ccccc2)cc1 ZINC000001417741 568790986 /nfs/dbraw/zinc/79/09/86/568790986.db2.gz LQBSSLSLWZUSLJ-WPWMEQJKSA-N 0 0 441.491 3.678 50 30 IHEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 ZINC000009971833 568819473 /nfs/dbraw/zinc/81/94/73/568819473.db2.gz ORXVTBJXXOEWDD-QHCPKHFHSA-N 0 0 444.491 3.905 50 30 IHEARN COCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015782737 568826323 /nfs/dbraw/zinc/82/63/23/568826323.db2.gz FSTBIWYKOZJGGU-UHFFFAOYSA-N 0 0 430.936 3.665 50 30 IHEARN C#CCOc1ccc([C@@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)cc1OCC ZINC000016382500 568829657 /nfs/dbraw/zinc/82/96/57/568829657.db2.gz ADPQTBAAQHWQSN-QFIPXVFZSA-N 0 0 436.533 3.591 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC=C)c(OC)c4)c(=O)n3n2)cc1 ZINC000016736633 568830391 /nfs/dbraw/zinc/83/03/91/568830391.db2.gz BYYKXCGHQAGDBC-QNGOZBTKSA-N 0 0 447.516 3.504 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc3c(c1)OCO3)sc1c2CCC1 ZINC000000628460 568832063 /nfs/dbraw/zinc/83/20/63/568832063.db2.gz VFBXNNVILAWDJZ-UHFFFAOYSA-N 0 0 441.534 3.592 50 30 IHEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc(C)c1 ZINC000001120623 568832900 /nfs/dbraw/zinc/83/29/00/568832900.db2.gz NVPOWNCLNPFPRT-UHFFFAOYSA-N 0 0 433.581 3.880 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(OC)c1 ZINC000001059561 568832928 /nfs/dbraw/zinc/83/29/28/568832928.db2.gz NSFADQFLKPUWMA-UHFFFAOYSA-N 0 0 438.509 3.657 50 30 IHEARN COc1ccc(N2C(=O)[C@@H]3CS[C@@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1 ZINC000001101476 568833257 /nfs/dbraw/zinc/83/32/57/568833257.db2.gz NNDGCNZDUUTIKS-FPOVZHCZSA-N 0 0 438.574 3.565 50 30 IHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(OC)c(OC)c3)N2C1=S ZINC000002090668 568834532 /nfs/dbraw/zinc/83/45/32/568834532.db2.gz VYWBJMZESRVWOD-PGRDOPGGSA-N 0 0 433.533 3.814 50 30 biogenic IHEARN CC(=O)NCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2Cl)cc1 ZINC000015828166 568841309 /nfs/dbraw/zinc/84/13/09/568841309.db2.gz XHFDYIVSJXKWGU-LJQANCHMSA-N 0 0 442.947 3.661 50 30 IHEARN CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000254877135 568843956 /nfs/dbraw/zinc/84/39/56/568843956.db2.gz DTAHVNJOQVGRGJ-CGJHZZFZSA-N 0 0 432.557 3.744 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1OC ZINC000017094413 568851149 /nfs/dbraw/zinc/85/11/49/568851149.db2.gz SUEUUSQMJOBKDS-UHFFFAOYSA-N 0 0 425.470 3.779 50 30 IHEARN C=CCN1C(=O)N(c2cccc(F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020324207 568855886 /nfs/dbraw/zinc/85/58/86/568855886.db2.gz TTYZVUVPJMHSLN-FQEVSTJZSA-N 0 0 425.460 3.967 50 30 IHEARN COc1cc(C#N)ccc1OC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000015988437 568861878 /nfs/dbraw/zinc/86/18/78/568861878.db2.gz CBJIWCRIMBLAOL-UHFFFAOYSA-N 0 0 442.537 3.670 50 30 IHEARN C=CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nnc1-c1ccccc1OC ZINC000027369501 568863476 /nfs/dbraw/zinc/86/34/76/568863476.db2.gz RDNRYLZDHXDCNA-SFHVURJKSA-N 0 0 436.537 3.872 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1[C@H](C)NC(=O)c1ccco1 ZINC000032579612 568866138 /nfs/dbraw/zinc/86/61/38/568866138.db2.gz ODPNODSNLDAYRS-AWEZNQCLSA-N 0 0 443.504 3.726 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000102618274 568887377 /nfs/dbraw/zinc/88/73/77/568887377.db2.gz VJFGJQHXTCVKLL-WOOAAIBNSA-N 0 0 449.375 3.718 50 30 IHEARN O=S1(=O)CC[C@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1 ZINC000001777340 568906571 /nfs/dbraw/zinc/90/65/71/568906571.db2.gz MVLMCFKBIXHUTR-YPKZHZFPSA-N 0 0 444.354 3.908 50 30 IHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000064473671 568930569 /nfs/dbraw/zinc/93/05/69/568930569.db2.gz YVKROQHDHAFRLL-UHFFFAOYSA-N 0 0 444.491 3.741 50 30 IHEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4F)CC3)c2cc1OC ZINC000064473683 568930587 /nfs/dbraw/zinc/93/05/87/568930587.db2.gz XWOXIMWDTIGZQH-UHFFFAOYSA-N 0 0 448.498 3.796 50 30 IHEARN Cc1cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c(C)n1-c1ccc2c(c1)OCO2 ZINC000016678050 568937432 /nfs/dbraw/zinc/93/74/32/568937432.db2.gz RENJKIAXMXDWNY-UHFFFAOYSA-N 0 0 431.477 3.518 50 30 IHEARN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)CCC(=O)Nc1cccc(C#N)c1 ZINC000064866906 568974808 /nfs/dbraw/zinc/97/48/08/568974808.db2.gz MPKSUZLZQKEMEP-UHFFFAOYSA-N 0 0 439.493 3.641 50 30 IHEARN C=CCn1c(SCCn2cc(C(=O)OC)nn2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000170601454 569142904 /nfs/dbraw/zinc/14/29/04/569142904.db2.gz FVLSRISWAIJJPR-UHFFFAOYSA-N 0 0 426.546 3.599 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000016890278 569165271 /nfs/dbraw/zinc/16/52/71/569165271.db2.gz ZOXRHHAVQYTFDD-UHFFFAOYSA-N 0 0 427.551 3.723 50 30 IHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000016890309 569165478 /nfs/dbraw/zinc/16/54/78/569165478.db2.gz BIDGBLIWAIGRNO-UHFFFAOYSA-N 0 0 448.504 3.566 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c3ccccc3[nH]c2c1=O ZINC000016890725 569165640 /nfs/dbraw/zinc/16/56/40/569165640.db2.gz UNQMRUQPOIIOBH-UHFFFAOYSA-N 0 0 432.505 3.997 50 30 IHEARN CC(C)NC(=O)Nc1cccc(C(=O)OCCC#Cc2ccc(CN3CCOCC3)cc2)c1 ZINC000089885280 569166704 /nfs/dbraw/zinc/16/67/04/569166704.db2.gz GDKSDGOGOPFAOY-UHFFFAOYSA-N 0 0 449.551 3.647 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c3ccccc3[nH]c2c1=O ZINC000016942215 569166812 /nfs/dbraw/zinc/16/68/12/569166812.db2.gz CORLWTQDORZBJV-UHFFFAOYSA-N 0 0 448.504 3.581 50 30 IHEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc(OC)c(OC)c2)c1 ZINC000016960012 569168061 /nfs/dbraw/zinc/16/80/61/569168061.db2.gz RWCFJDQPCWNUFB-UHFFFAOYSA-N 0 0 430.464 3.594 50 30 IHEARN COc1ccc(-c2nc3c(/N=N/c4ccc5c(c4)OCO5)c(N)nn3c(N)c2C#N)cc1 ZINC000017173069 569175274 /nfs/dbraw/zinc/17/52/74/569175274.db2.gz PKMPYFHNBLXRTR-CYYJNZCTSA-N 0 0 428.412 3.585 50 30 IHEARN COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191720 569190630 /nfs/dbraw/zinc/19/06/30/569190630.db2.gz GDXFIXJLQIASOB-BBATYDOGSA-N 0 0 431.480 3.750 50 30 IHEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002248386 569214719 /nfs/dbraw/zinc/21/47/19/569214719.db2.gz JFFXRRQNLOGRDM-NRFANRHFSA-N 0 0 425.536 3.998 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002272316 569217669 /nfs/dbraw/zinc/21/76/69/569217669.db2.gz VXDPGOLZTNESPE-YWZLYKJASA-N 0 0 434.448 3.843 50 30 IHEARN C[S@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1 ZINC000253415784 569266358 /nfs/dbraw/zinc/26/63/58/569266358.db2.gz LZYKGJBVTJSDKO-SANMLTNESA-N 0 0 436.864 3.910 50 30 IHEARN CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1 ZINC000253499812 569283272 /nfs/dbraw/zinc/28/32/72/569283272.db2.gz OQYPQCQNRCWUEG-MZQKCDMPSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN COc1ccc2[nH]c(=O)c(C(=O)NNc3cc([N+](=O)[O-])ccc3Br)cc2c1 ZINC000328589412 569316705 /nfs/dbraw/zinc/31/67/05/569316705.db2.gz REEQOJKFNQFPDF-UHFFFAOYSA-N 0 0 433.218 3.951 50 30 IHEARN CS(=O)(=O)c1ccc(OCCCC(=O)NCc2cnc(Br)s2)cc1 ZINC000328591518 569316922 /nfs/dbraw/zinc/31/69/22/569316922.db2.gz RQGMGOPXADSZKN-UHFFFAOYSA-N 0 0 433.349 3.625 50 30 IHEARN CC[C@@H]1[C@H](C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)CCN1C(=O)OC(C)(C)C ZINC000328593861 569317429 /nfs/dbraw/zinc/31/74/29/569317429.db2.gz SMBKYFJNGJMPPQ-KZNAEPCWSA-N 0 0 439.597 3.990 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c(C#N)c1-c1cccs1 ZINC000020102429 569333962 /nfs/dbraw/zinc/33/39/62/569333962.db2.gz UAHPERAZDCVNAO-UHFFFAOYSA-N 0 0 449.517 3.638 50 30 IHEARN CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)c(C#N)c1C ZINC000096593870 569402040 /nfs/dbraw/zinc/40/20/40/569402040.db2.gz PAOUHRVFMBCVOC-UHFFFAOYSA-N 0 0 437.930 3.894 50 30 IHEARN N#Cc1c(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)sc2c1CCCC2 ZINC000002867161 569423672 /nfs/dbraw/zinc/42/36/72/569423672.db2.gz IXWNHTXQELPWPS-UHFFFAOYSA-N 0 0 432.299 3.808 50 30 IHEARN COc1ccc([N+](=O)[O-])cc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003216853 569441890 /nfs/dbraw/zinc/44/18/90/569441890.db2.gz QETMPWPKSASHMX-LBPRGKRZSA-N 0 0 442.190 3.737 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1 ZINC000003485355 569452421 /nfs/dbraw/zinc/45/24/21/569452421.db2.gz IHYGHWKRGRYYMW-UHFFFAOYSA-N 0 0 433.537 3.754 50 30 IHEARN N#Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)cc1 ZINC000003534022 569453511 /nfs/dbraw/zinc/45/35/11/569453511.db2.gz YJDDHQIIZHZCAJ-UHFFFAOYSA-N 0 0 443.448 3.846 50 30 IHEARN CCCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F ZINC000003584784 569454466 /nfs/dbraw/zinc/45/44/66/569454466.db2.gz BLNDTTKDXZCOTN-UHFFFAOYSA-N 0 0 438.837 3.918 50 30 IHEARN CCN(CCO)c1ccc(NC=C2C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1 ZINC000004109214 569459097 /nfs/dbraw/zinc/45/90/97/569459097.db2.gz SACITRWNRUMLMN-CYVLTUHYSA-N 0 0 434.492 3.805 50 30 IHEARN COc1cc(OC)c(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c(OC)c1 ZINC000008565610 569469083 /nfs/dbraw/zinc/46/90/83/569469083.db2.gz RQFQZBRDTRAPAR-WSDLNYQXSA-N 0 0 436.497 3.532 50 30 IHEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccs1 ZINC000008779075 569475509 /nfs/dbraw/zinc/47/55/09/569475509.db2.gz DKCAILGMTATOCQ-YYRPGRBCSA-N 0 0 448.569 3.691 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000008825873 569477492 /nfs/dbraw/zinc/47/74/92/569477492.db2.gz YPOSKIQSLGFLKV-QHCPKHFHSA-N 0 0 439.519 3.773 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)s1 ZINC000008827180 569477605 /nfs/dbraw/zinc/47/76/05/569477605.db2.gz QEVSITQIKYCKLO-GOSISDBHSA-N 0 0 440.500 3.764 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000009065930 569499699 /nfs/dbraw/zinc/49/96/99/569499699.db2.gz BJJQQYNADLBUMX-AUUYWEPGSA-N 0 0 429.494 3.610 50 30 IHEARN CCOc1ccc(CN=Nc2nnc3c4cc(Br)ccc4n(C)c3n2)c(O)c1 ZINC000009185653 569510147 /nfs/dbraw/zinc/51/01/47/569510147.db2.gz LWRFCSQTKYTMPD-FBHDLOMBSA-N 0 0 441.289 3.829 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009243424 569514937 /nfs/dbraw/zinc/51/49/37/569514937.db2.gz DHBBNIDFLADKAI-HXUWFJFHSA-N 0 0 431.404 3.781 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009243908 569515012 /nfs/dbraw/zinc/51/50/12/569515012.db2.gz KPVWWIXBVMIUPP-OAQYLSRUSA-N 0 0 432.432 3.533 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009243909 569515019 /nfs/dbraw/zinc/51/50/19/569515019.db2.gz KPVWWIXBVMIUPP-NRFANRHFSA-N 0 0 432.432 3.533 50 30 IHEARN N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1Cl ZINC000009244407 569515026 /nfs/dbraw/zinc/51/50/26/569515026.db2.gz RWGFUWOYIJKDMZ-UHFFFAOYSA-N 0 0 439.871 3.529 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271338 569517750 /nfs/dbraw/zinc/51/77/50/569517750.db2.gz FHURLQXWHBITDZ-HXUWFJFHSA-N 0 0 434.404 3.975 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290074 569519703 /nfs/dbraw/zinc/51/97/03/569519703.db2.gz AFKVEPJOWTVOQF-UHFFFAOYSA-N 0 0 436.493 3.793 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009328229 569522821 /nfs/dbraw/zinc/52/28/21/569522821.db2.gz DRCDWBRFGMKXIZ-NRFANRHFSA-N 0 0 425.481 3.794 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000009353142 569524850 /nfs/dbraw/zinc/52/48/50/569524850.db2.gz MKRXHTVFDKBDIC-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)c1 ZINC000009353151 569524888 /nfs/dbraw/zinc/52/48/88/569524888.db2.gz MKRXHTVFDKBDIC-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000009424013 569533030 /nfs/dbraw/zinc/53/30/30/569533030.db2.gz PBOTVJAUWIETFX-ZUOKHONESA-N 0 0 427.884 3.888 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C)nn4[C@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000009427282 569533310 /nfs/dbraw/zinc/53/33/10/569533310.db2.gz XIBJCBREHOKPGN-ZHRRBRCNSA-N 0 0 431.452 3.919 50 30 IHEARN C=CCN1C(=O)N[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)Nc2ccccc2OC)=C1C ZINC000009495254 569541019 /nfs/dbraw/zinc/54/10/19/569541019.db2.gz INBQSOLLROOTBP-OAQYLSRUSA-N 0 0 435.480 3.647 50 30 IHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc3ccccn32)c1C#N ZINC000009535446 569545574 /nfs/dbraw/zinc/54/55/74/569545574.db2.gz GQTWVWYDNOBWHL-UHFFFAOYSA-N 0 0 434.500 3.938 50 30 IHEARN COc1cc2c(cc1OC)C(=CC(=O)c1cc(F)c(-n3ccnc3)c(F)c1F)NCC2 ZINC000009541510 569545912 /nfs/dbraw/zinc/54/59/12/569545912.db2.gz KUJUEMRKZCZARB-YBEGLDIGSA-N 0 0 429.398 3.676 50 30 IHEARN CC(C)c1ccc(N2C(=NC(=O)Cc3cccs3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009579542 569548518 /nfs/dbraw/zinc/54/85/18/569548518.db2.gz AJLHCNBSZDEUJU-HTSCIXTASA-N 0 0 434.608 3.716 50 30 IHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC ZINC000009592085 569550306 /nfs/dbraw/zinc/55/03/06/569550306.db2.gz GZHDHSQBAIYPFR-JOCHJYFZSA-N 0 0 435.476 3.866 50 30 IHEARN C[C@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccc(C#N)cc1 ZINC000009634489 569554428 /nfs/dbraw/zinc/55/44/28/569554428.db2.gz FYPZNHFADRGSGU-NSHDSACASA-N 0 0 437.677 3.923 50 30 IHEARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N(CCC#N)c1ccccc1 ZINC000009669802 569558146 /nfs/dbraw/zinc/55/81/46/569558146.db2.gz NLNFIUUQJQOGDV-CQSZACIVSA-N 0 0 426.933 3.740 50 30 IHEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000071837557 569582203 /nfs/dbraw/zinc/58/22/03/569582203.db2.gz VXTYETVARQHYQX-UHFFFAOYSA-N 0 0 440.459 3.955 50 30 IHEARN C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3 ZINC000012913710 518276731 /nfs/dbraw/zinc/27/67/31/518276731.db2.gz IJOFLBAZBGRFQX-UHFFFAOYSA-N 0 0 437.590 3.784 50 30 IHEARN C=CCN(C(=O)Cn1nc(-c2cccc(OC)c2)c2c(C)onc2c1=O)c1ccccc1 ZINC000064842356 518735581 /nfs/dbraw/zinc/73/55/81/518735581.db2.gz JCUZRDVTXMYQNE-UHFFFAOYSA-N 0 0 430.464 3.588 50 30 IHEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc2c(s1)CCCC2 ZINC000012776389 518740843 /nfs/dbraw/zinc/74/08/43/518740843.db2.gz WWVSBPLPYPASAF-UHFFFAOYSA-N 0 0 431.583 3.639 50 30 IHEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000032768330 518941444 /nfs/dbraw/zinc/94/14/44/518941444.db2.gz IIJTUKCEHLBALA-KRWDZBQOSA-N 0 0 425.916 3.747 50 30 IHEARN C=CCOc1ccc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC ZINC000058161731 519011671 /nfs/dbraw/zinc/01/16/71/519011671.db2.gz HEDHIMNPBZBQPK-XSEIIIHRSA-N 0 0 434.536 3.623 50 30 IHEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccc(C)cc2)cc1 ZINC000035993555 519045855 /nfs/dbraw/zinc/04/58/55/519045855.db2.gz UXDSFGVYXADNHH-LVCYWYKZSA-N 0 0 434.414 3.664 50 30 IHEARN C=CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)C ZINC000012246466 519070379 /nfs/dbraw/zinc/07/03/79/519070379.db2.gz ZUJIYAYLLDJREM-NQIIRXRSSA-N 0 0 436.581 3.951 50 30 IHEARN C=CCn1c(CN(CC2CC2)C(=O)c2ccco2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031290 519179689 /nfs/dbraw/zinc/17/96/89/519179689.db2.gz RISHURZTVZHZFP-UHFFFAOYSA-N 0 0 439.537 3.688 50 30 IHEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCCS(=O)(=O)c1ccccc1 ZINC000032865416 519187463 /nfs/dbraw/zinc/18/74/63/519187463.db2.gz SFAKJLUSNBPGAE-UHFFFAOYSA-N 0 0 433.530 3.748 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O ZINC000012645950 519253788 /nfs/dbraw/zinc/25/37/88/519253788.db2.gz CLCWDECKEBPXHS-ZDUSSCGKSA-N 0 0 439.562 3.917 50 30 IHEARN CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000013362425 519366342 /nfs/dbraw/zinc/36/63/42/519366342.db2.gz OYTOUVUVKXSZFM-DYESRHJHSA-N 0 0 444.494 3.648 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002055472 519971362 /nfs/dbraw/zinc/97/13/62/519971362.db2.gz PMCZZKWBWGJKNA-JOCHJYFZSA-N 0 0 429.513 3.642 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000019831190 519972243 /nfs/dbraw/zinc/97/22/43/519972243.db2.gz MPSUHUXDFJLAPF-JOCHJYFZSA-N 0 0 437.492 3.649 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000033936440 520212228 /nfs/dbraw/zinc/21/22/28/520212228.db2.gz XQJVZSCLIRUUCJ-YFZFPPMRSA-N 0 0 441.524 3.652 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000002411672 520288671 /nfs/dbraw/zinc/28/86/71/520288671.db2.gz FXCAXUOWBDLEOY-QFIPXVFZSA-N 0 0 443.425 3.803 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000013110770 520327388 /nfs/dbraw/zinc/32/73/88/520327388.db2.gz NLYHHMXJYZOMFU-NRFANRHFSA-N 0 0 435.480 3.934 50 30 IHEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C[C@@H]1COc2ccccc2O1 ZINC000012825302 520350691 /nfs/dbraw/zinc/35/06/91/520350691.db2.gz UCWGPGOTXMJCAH-HXUWFJFHSA-N 0 0 448.523 3.718 50 30 IHEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)C[C@@H]1COc2ccccc2O1 ZINC000012793321 520373473 /nfs/dbraw/zinc/37/34/73/520373473.db2.gz CMUKOSAVMJJHKK-JKSUJKDBSA-N 0 0 425.554 3.845 50 30 IHEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000006162453 520419346 /nfs/dbraw/zinc/41/93/46/520419346.db2.gz DJXNIOUBZDVSAN-ONTRVFCTSA-N 0 0 441.524 3.652 50 30 IHEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1 ZINC000005919255 520439360 /nfs/dbraw/zinc/43/93/60/520439360.db2.gz SGIKUHGOBFGRLN-NRFANRHFSA-N 0 0 435.480 3.934 50 30 IHEARN CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cc1 ZINC000021191425 520489796 /nfs/dbraw/zinc/48/97/96/520489796.db2.gz VYIPFBMRXGYYGP-JLHYYAGUSA-N 0 0 427.497 3.856 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 ZINC000019535489 520496548 /nfs/dbraw/zinc/49/65/48/520496548.db2.gz IOGZSCKRFYQIKW-KRWDZBQOSA-N 0 0 437.277 3.822 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036257839 520534738 /nfs/dbraw/zinc/53/47/38/520534738.db2.gz MGCRJSPVMJEPSZ-LDADJPATSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(CC)cc43)CC2)CC1 ZINC000035457596 520555338 /nfs/dbraw/zinc/55/53/38/520555338.db2.gz GMURSMGQDBCBJU-UHFFFAOYSA-N 0 0 448.567 3.687 50 30 IHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OCC ZINC000019642781 520640496 /nfs/dbraw/zinc/64/04/96/520640496.db2.gz VWKPPESUDIWPLH-RGVLZGJSSA-N 0 0 445.310 3.698 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccccc2F)cc1 ZINC000009850863 521463545 /nfs/dbraw/zinc/46/35/45/521463545.db2.gz UZEZPIHPZBCXHD-PUCVJYRNSA-N 0 0 442.468 3.822 50 30 IHEARN COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000100298484 521940702 /nfs/dbraw/zinc/94/07/02/521940702.db2.gz IWWWKCVBCUBGGE-QTFLQNGUSA-N 0 0 427.438 3.624 50 30 IHEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C3SC=C(c4ccc(F)cc4)N3CC2)cc1 ZINC000013145967 521975491 /nfs/dbraw/zinc/97/54/91/521975491.db2.gz ULXRBHOOKHZTOT-UHFFFAOYSA-N 0 0 430.526 3.921 50 30 IHEARN COc1cc(/C=C\C(=O)Nc2ccc(I)cc2)ccc1OCC#N ZINC000035167612 521979348 /nfs/dbraw/zinc/97/93/48/521979348.db2.gz CRUZRAMPZJAACQ-OQFOIZHKSA-N 0 0 434.233 3.854 50 30 IHEARN CN(C)c1nc(N=NCc2ccc(Br)cc2)nc(NCc2ccccc2)n1 ZINC000008935089 522332244 /nfs/dbraw/zinc/33/22/44/522332244.db2.gz WDWMLJLWWCHCNO-LPYMAVHISA-N 0 0 426.322 3.758 50 30 IHEARN COc1cc(NC(=O)C2CCCC2)c(C(=O)OCCOc2ccc(C#N)cc2)cc1OC ZINC000015128423 522648515 /nfs/dbraw/zinc/64/85/15/522648515.db2.gz VFICIYDBDYHVEY-UHFFFAOYSA-N 0 0 438.480 3.940 50 30 IHEARN COC(=O)C(Nc1ccccc1)=C(C(=O)C(=O)N(C)c1ccccc1)C(=O)c1ccccc1 ZINC000100762500 522739985 /nfs/dbraw/zinc/73/99/85/522739985.db2.gz FNUOZFWCXQASSW-DQRAZIAOSA-N 0 0 442.471 3.641 50 30 IHEARN COc1cc(OC)c([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323092 522837182 /nfs/dbraw/zinc/83/71/82/522837182.db2.gz YMBHZJNKCBRMFF-PRWKNARSSA-N 0 0 438.440 3.668 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000019857884 522884300 /nfs/dbraw/zinc/88/43/00/522884300.db2.gz ZKURANFXYXMRLU-WILYLXEWSA-N 0 0 443.546 3.743 50 30 IHEARN COC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000001093535 523220458 /nfs/dbraw/zinc/22/04/58/523220458.db2.gz BNQKEOPZJXPBCL-LPYMAVHISA-N 0 0 433.302 3.588 50 30 IHEARN COc1ccc(-n2c(SCC(=O)NCCC#N)nnc2-c2ccccc2Cl)cc1 ZINC000089455472 523320253 /nfs/dbraw/zinc/32/02/53/523320253.db2.gz PFQSYMATSKNCCK-UHFFFAOYSA-N 0 0 427.917 3.718 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@@H]2c2ccccc2Cl)cc1 ZINC000066088852 523548975 /nfs/dbraw/zinc/54/89/75/523548975.db2.gz GFEMQZYPPSJXJY-LJQANCHMSA-N 0 0 431.872 3.546 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 ZINC000245313031 523662781 /nfs/dbraw/zinc/66/27/81/523662781.db2.gz ZBENHSAYFWWXHA-JBZDTAIVSA-N 0 0 441.499 3.925 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Cl)c1 ZINC000013482740 523665253 /nfs/dbraw/zinc/66/52/53/523665253.db2.gz MCQCVMPSGLKXNX-LWLIDHTLSA-N 0 0 431.916 3.905 50 30 IHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000040134686 523785582 /nfs/dbraw/zinc/78/55/82/523785582.db2.gz QQKPQMIGSJEHME-FXBPSFAMSA-N 0 0 436.331 3.514 50 30 IHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000013568601 524174152 /nfs/dbraw/zinc/17/41/52/524174152.db2.gz CYKMHCATWYTOIQ-CRAIPNDOSA-N 0 0 437.492 3.725 50 30 IHEARN Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)NO)cc2)c1 ZINC000020665100 524187099 /nfs/dbraw/zinc/18/70/99/524187099.db2.gz PEFSNDXKTMGVMX-UHFFFAOYSA-N 0 0 442.512 3.886 50 30 IHEARN COc1ccccc1-c1nnc(SCC(=O)N[C@@](C)(C#N)C2CC2)n1-c1ccccc1 ZINC000009509513 524289147 /nfs/dbraw/zinc/28/91/47/524289147.db2.gz GFTNXQSVUURYLS-QHCPKHFHSA-N 0 0 433.537 3.843 50 30 IHEARN Cc1cc(C)cc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000012699413 524440566 /nfs/dbraw/zinc/44/05/66/524440566.db2.gz XQZDVVXNGFQZAO-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN COc1ccc(O)c(C(=O)c2cnc(NC(=N)Nc3cc(Cl)cc(Cl)c3)nc2)c1 ZINC000012633316 524732445 /nfs/dbraw/zinc/73/24/45/524732445.db2.gz HFXUNELZKNWPON-UHFFFAOYSA-N 0 0 432.267 3.787 50 30 IHEARN COc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000013568629 524804624 /nfs/dbraw/zinc/80/46/24/524804624.db2.gz DXDOUAXFBQHRBU-RHSMWYFYSA-N 0 0 437.492 3.725 50 30 IHEARN Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(C)c(C)c3)CC2)nc(C(C)C)n1 ZINC000012743971 525078765 /nfs/dbraw/zinc/07/87/65/525078765.db2.gz UZVQBBCVNDKNCA-UHFFFAOYSA-N 0 0 434.588 3.594 50 30 IHEARN CS(=O)(=O)OCCCCCCc1ccc(CCCCCCOS(C)(=O)=O)cc1 ZINC000101047926 525229525 /nfs/dbraw/zinc/22/95/25/525229525.db2.gz MNVZIHTYDISJJH-UHFFFAOYSA-N 0 0 434.620 3.845 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009187577 525232480 /nfs/dbraw/zinc/23/24/80/525232480.db2.gz UXBKAOGNPHEWLN-NYHFZMIOSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1ccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000012607577 525317041 /nfs/dbraw/zinc/31/70/41/525317041.db2.gz FXKYEEPLTNTUFZ-GOSISDBHSA-N 0 0 440.569 3.871 50 30 IHEARN Cc1ccc(OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c(S(=O)(=O)N(C)C)c1 ZINC000058369044 525377206 /nfs/dbraw/zinc/37/72/06/525377206.db2.gz MJGLANLWGFWQRZ-HYARGMPZSA-N 0 0 428.554 3.505 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390308 525400931 /nfs/dbraw/zinc/40/09/31/525400931.db2.gz CUHMFPRHYAFOJY-QRQCRPRQSA-N 0 0 446.463 3.829 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000015880060 525790561 /nfs/dbraw/zinc/79/05/61/525790561.db2.gz VQZRULHHMFSWGP-PGRDOPGGSA-N 0 0 435.476 3.524 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000009435365 525790621 /nfs/dbraw/zinc/79/06/21/525790621.db2.gz OLYVEDZEHQTVRG-OPAMFIHVSA-N 0 0 447.491 3.777 50 30 IHEARN COc1cccc(CNC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1 ZINC000020575655 525926443 /nfs/dbraw/zinc/92/64/43/525926443.db2.gz UYXVCIOAQQAVRQ-ZHZULCJRSA-N 0 0 440.546 3.921 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299248 526603956 /nfs/dbraw/zinc/60/39/56/526603956.db2.gz LRVLCCZCUUZEFC-QNWGQDPCSA-N 0 0 434.970 3.574 50 30 IHEARN N#Cc1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1Cl ZINC000009665382 526650835 /nfs/dbraw/zinc/65/08/35/526650835.db2.gz OWRNHCPSHPKAFF-UHFFFAOYSA-N 0 0 444.878 3.646 50 30 IHEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2cccc(F)c2)c1 ZINC000034694403 526713433 /nfs/dbraw/zinc/71/34/33/526713433.db2.gz XGPIQOLWPVBDSP-UHFFFAOYSA-N 0 0 429.455 3.523 50 30 IHEARN O=C(CN1CCN(C(=O)c2cccc(Cl)c2)CC1)Nc1nnc(-c2ccccc2)s1 ZINC000021704407 526759466 /nfs/dbraw/zinc/75/94/66/526759466.db2.gz PMTYPTCJVSXPGI-UHFFFAOYSA-N 0 0 441.944 3.905 50 30 IHEARN O=C(CN1CCN(CC#Cc2ccc(C(F)(F)F)cc2)CC1)Nc1ccccc1Cl ZINC000072312036 526768157 /nfs/dbraw/zinc/76/81/57/526768157.db2.gz KKIRPGBKTKYIMJ-UHFFFAOYSA-N 0 0 435.877 3.967 50 30 IHEARN N=C(NOC(=O)c1ccc(I)cc1)c1cccc(Br)c1 ZINC000012655349 526810457 /nfs/dbraw/zinc/81/04/57/526810457.db2.gz IVOSESLTJOHDQP-UHFFFAOYSA-N 0 0 445.054 3.531 50 30 IHEARN NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O ZINC000015685975 527110310 /nfs/dbraw/zinc/11/03/10/527110310.db2.gz STXFKTRMXFRJIO-ZMFRSBBQSA-N 0 0 439.500 3.966 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000035146945 527159265 /nfs/dbraw/zinc/15/92/65/527159265.db2.gz MNLPKDSJBRFWGA-MLGOLLRUSA-N 0 0 437.345 3.812 50 30 IHEARN O=[N+]([O-])c1ccc(C2=NN(CCO)/C(=N\c3ccc(OC(F)(F)F)cc3)SC2)cc1 ZINC000013659151 527347772 /nfs/dbraw/zinc/34/77/72/527347772.db2.gz FMONCIPFYLGQLL-OQKWZONESA-N 0 0 440.403 3.926 50 30 IHEARN O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1F ZINC000056949947 527477839 /nfs/dbraw/zinc/47/78/39/527477839.db2.gz XHMPVVPCWMWPDC-UHFFFAOYSA-N 0 0 437.471 3.768 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C)c1C ZINC000032972450 527627518 /nfs/dbraw/zinc/62/75/18/527627518.db2.gz GTXSSPZQIYKGQK-UHFFFAOYSA-N 0 0 433.512 3.781 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001166940 555664355 /nfs/dbraw/zinc/66/43/55/555664355.db2.gz HFFIYZDFUXOJAL-FQEVSTJZSA-N 0 0 436.489 3.939 50 30 IHEARN CCOC(=O)[C@H](C(=O)c1ccccc1)C1=CC(=O)C(=O)c2ccc(Br)cc21 ZINC000002811253 555827269 /nfs/dbraw/zinc/82/72/69/555827269.db2.gz VVRVQUVJWSDDJR-SFHVURJKSA-N 0 0 427.250 3.660 50 30 IHEARN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O ZINC000003229619 555904841 /nfs/dbraw/zinc/90/48/41/555904841.db2.gz ZYDZEKKCZDAWBD-OAQYLSRUSA-N 0 0 447.494 3.916 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(C)o1 ZINC000004762028 556010294 /nfs/dbraw/zinc/01/02/94/556010294.db2.gz KPOQPJDISKDIJW-WRPOGVCQSA-N 0 0 449.503 3.944 50 30 IHEARN CN(C)N=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000005316116 556045134 /nfs/dbraw/zinc/04/51/34/556045134.db2.gz CXGNOUWWRIYXFJ-XMSCMFJESA-N 0 0 436.255 3.550 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009236381 556263875 /nfs/dbraw/zinc/26/38/75/556263875.db2.gz WOEUURYPPQFOLX-IRLDBZIGSA-N 0 0 436.508 3.519 50 30 IHEARN CC/N=C1\S/C(=C/c2cc(I)c(O)c(OCC)c2)C(=O)N1CC ZINC000009311482 556279685 /nfs/dbraw/zinc/27/96/85/556279685.db2.gz KFFOFRMDGMBLSN-SIJMIEFHSA-N 0 0 446.310 3.708 50 30 IHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1OC ZINC000009559892 556298525 /nfs/dbraw/zinc/29/85/25/556298525.db2.gz HPTXIZFVIGWJBU-RHSMWYFYSA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000009559927 556298897 /nfs/dbraw/zinc/29/88/97/556298897.db2.gz HFELAMOWANQNQS-YJBOKZPZSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000009559980 556299173 /nfs/dbraw/zinc/29/91/73/556299173.db2.gz UGPYHPJZXIOTCS-MAUKXSAKSA-N 0 0 437.492 3.725 50 30 IHEARN NC(=O)COc1ccccc1/C=N/n1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000013881453 556326287 /nfs/dbraw/zinc/32/62/87/556326287.db2.gz MVKHTTRYCXYQQK-MZJWZYIUSA-N 0 0 438.443 3.556 50 30 IHEARN CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc1C ZINC000032563069 556338319 /nfs/dbraw/zinc/33/83/19/556338319.db2.gz LNKVVRRTPUKCNG-KWJFTMPMSA-N 0 0 440.569 3.740 50 30 IHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(CC(C)C)cc2)cc1OC ZINC000032575597 556370309 /nfs/dbraw/zinc/37/03/09/556370309.db2.gz BOPDPMCFCDYLHJ-OYKKKHCWSA-N 0 0 442.541 3.605 50 30 IHEARN CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1CC ZINC000032579355 556404791 /nfs/dbraw/zinc/40/47/91/556404791.db2.gz OTRYMNUQECTHPU-UHFFFAOYSA-N 0 0 433.537 3.888 50 30 IHEARN COc1ccc(CN=Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)cc1OC ZINC000032664198 556416507 /nfs/dbraw/zinc/41/65/07/556416507.db2.gz WBVSBKKTGXVKDB-MTJSOVHGSA-N 0 0 446.554 3.524 50 30 IHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)c1 ZINC000015181061 556508461 /nfs/dbraw/zinc/50/84/61/556508461.db2.gz NQSHRBCHWCMVFM-UHFFFAOYSA-N 0 0 431.286 3.875 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2)s1 ZINC000015934778 556565691 /nfs/dbraw/zinc/56/56/91/556565691.db2.gz FCOGMQCREPSROM-BUXKBTBVSA-N 0 0 433.489 3.953 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1 ZINC000033936410 556569959 /nfs/dbraw/zinc/56/99/59/556569959.db2.gz UYCIPTOEAMTISB-LLSQANQASA-N 0 0 429.538 3.585 50 30 IHEARN Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)c1C ZINC000016152929 556585733 /nfs/dbraw/zinc/58/57/33/556585733.db2.gz TYEOUHAAVNNLPM-UHFFFAOYSA-N 0 0 449.598 3.500 50 30 IHEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)C1CC1 ZINC000033722313 556627441 /nfs/dbraw/zinc/62/74/41/556627441.db2.gz BTHNBOSDJIPOKR-UHFFFAOYSA-N 0 0 440.540 3.601 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000013725006 556719307 /nfs/dbraw/zinc/71/93/07/556719307.db2.gz GLRKREPVAGOYSQ-FQEVSTJZSA-N 0 0 435.867 3.917 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000013777912 556731203 /nfs/dbraw/zinc/73/12/03/556731203.db2.gz QTDBQJCWRSKMGO-LHLOQNFPSA-N 0 0 431.521 3.822 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC ZINC000019634113 556834004 /nfs/dbraw/zinc/83/40/04/556834004.db2.gz FJAISKBNFCNGLG-UQIDSAAFSA-N 0 0 441.524 3.652 50 30 IHEARN C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nnc1-c1ccccc1OC ZINC000008754496 556845674 /nfs/dbraw/zinc/84/56/74/556845674.db2.gz IGGCGUFFRLDCEM-UHFFFAOYSA-N 0 0 438.553 3.599 50 30 IHEARN C=CCn1cc(/C=C2/C(=O)N(CCOC)C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000033155150 556878818 /nfs/dbraw/zinc/87/88/18/556878818.db2.gz NOQBXKFSFLHARR-PGMHBOJBSA-N 0 0 429.476 3.853 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019882679 556937605 /nfs/dbraw/zinc/93/76/05/556937605.db2.gz JGQPRYINIBCEGR-OAQYLSRUSA-N 0 0 440.927 3.559 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000019883611 556937948 /nfs/dbraw/zinc/93/79/48/556937948.db2.gz YSYHYGHBNIYFKD-HXUWFJFHSA-N 0 0 444.915 3.542 50 30 IHEARN CCOC(=O)c1ccc2c(c1)N(Cc1cccc(C#N)c1)C(=O)c1ccccc1S2(=O)=O ZINC000032943527 557019795 /nfs/dbraw/zinc/01/97/95/557019795.db2.gz HPWMWJRYYMGXIG-UHFFFAOYSA-N 0 0 446.484 3.728 50 30 IHEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cc(C)ccc2C)CC1 ZINC000046021939 557021535 /nfs/dbraw/zinc/02/15/35/557021535.db2.gz IKOFYVQHMORNPM-UHFFFAOYSA-N 0 0 438.572 3.828 50 30 IHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(Br)c1)c1ccc2c(c1)OCO2 ZINC000046132713 557042648 /nfs/dbraw/zinc/04/26/48/557042648.db2.gz BVDJSSNFFMOGOH-INIZCTEOSA-N 0 0 446.301 3.555 50 30 IHEARN N#C[C@]1([C@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000585152449 557112941 /nfs/dbraw/zinc/11/29/41/557112941.db2.gz FXQIMPSDJGMJQX-XDHUDOTRSA-N 0 0 430.464 3.546 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccccc1 ZINC000016393931 557151263 /nfs/dbraw/zinc/15/12/63/557151263.db2.gz ZALRXOAEEJKRDT-VOQZNFBZSA-N 0 0 449.503 3.994 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913095 557199964 /nfs/dbraw/zinc/19/99/64/557199964.db2.gz USLUVVMJKUGGGL-GKVQKNEHSA-N 0 0 444.534 3.551 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F ZINC000169693366 557210526 /nfs/dbraw/zinc/21/05/26/557210526.db2.gz KDXHMEZVUDMKTE-STJTYLQHSA-N 0 0 429.488 3.780 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000026532710 557243212 /nfs/dbraw/zinc/24/32/12/557243212.db2.gz LJMMCNLVYPHAKP-HXUWFJFHSA-N 0 0 441.459 3.572 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000100216527 557248468 /nfs/dbraw/zinc/24/84/68/557248468.db2.gz AGGAGXYZRAJIKH-PJXFJRINSA-N 0 0 429.473 3.593 50 30 IHEARN Cn1ccnc1[C@@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000604418726 557250846 /nfs/dbraw/zinc/25/08/46/557250846.db2.gz QYMZYVQHNIUHDA-OAQYLSRUSA-N 0 0 427.533 3.845 50 30 IHEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1Sc1nc[nH]n1 ZINC000018208426 557251846 /nfs/dbraw/zinc/25/18/46/557251846.db2.gz WGWYBMRNSNBHIT-HZHRSRAPSA-N 0 0 430.898 3.509 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000101179657 557262711 /nfs/dbraw/zinc/26/27/11/557262711.db2.gz ABNYUTPNGOUXTH-GZTJUZNOSA-N 0 0 442.449 3.853 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccc(OC)c1OC ZINC000101284450 557267682 /nfs/dbraw/zinc/26/76/82/557267682.db2.gz ITZJIOCVPVVIGE-LJQANCHMSA-N 0 0 429.521 3.883 50 30 IHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000101294442 557270168 /nfs/dbraw/zinc/27/01/68/557270168.db2.gz IDDTWOBLCWHIRP-ZHHPLPSFSA-N 0 0 443.503 3.960 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303110 557271147 /nfs/dbraw/zinc/27/11/47/557271147.db2.gz DBLBXGQHUZWWIB-YMYHBSLRSA-N 0 0 448.997 3.570 50 30 IHEARN C=CCN1C(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000101177651 557284414 /nfs/dbraw/zinc/28/44/14/557284414.db2.gz HCKFVWAUPHHKEJ-RXSWUABFSA-N 0 0 439.453 3.566 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102583325 557355569 /nfs/dbraw/zinc/35/55/69/557355569.db2.gz PROCOEZRDPNTEA-GHNGSUTGSA-N 0 0 425.397 3.725 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000102550526 557358553 /nfs/dbraw/zinc/35/85/53/557358553.db2.gz QGQPFIZUGYEUCT-AYWGPLOBSA-N 0 0 444.487 3.729 50 30 IHEARN N#Cc1ccccc1-c1ccc(COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1 ZINC000023456511 557362744 /nfs/dbraw/zinc/36/27/44/557362744.db2.gz XFYLKERADPJWGK-UHFFFAOYSA-N 0 0 426.881 3.883 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000102745712 557378019 /nfs/dbraw/zinc/37/80/19/557378019.db2.gz OQNYROLPBXQHAI-WOOAAIBNSA-N 0 0 441.871 3.650 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102771200 557381563 /nfs/dbraw/zinc/38/15/63/557381563.db2.gz BKKPXRRSEIDRME-JZFJIDBXSA-N 0 0 447.491 3.620 50 30 IHEARN COc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1OC ZINC000102875728 557397139 /nfs/dbraw/zinc/39/71/39/557397139.db2.gz AVTIOJJCYIKZNV-INIZCTEOSA-N 0 0 431.448 3.574 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102860122 557399842 /nfs/dbraw/zinc/39/98/42/557399842.db2.gz GOFORFKRMASBKY-HOGKFDNTSA-N 0 0 439.508 3.861 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000102864703 557403924 /nfs/dbraw/zinc/40/39/24/557403924.db2.gz STKCCUIIKBQJLB-UKTJGKINSA-N 0 0 427.884 3.949 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878922 557407084 /nfs/dbraw/zinc/40/70/84/557407084.db2.gz TYALCQSCPYLKAP-MOBKVPTQSA-N 0 0 446.459 3.734 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102880243 557407681 /nfs/dbraw/zinc/40/76/81/557407681.db2.gz AZDQISOGYPWNQF-NHFXJNLRSA-N 0 0 434.404 3.818 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000102884947 557408976 /nfs/dbraw/zinc/40/89/76/557408976.db2.gz PVHDCQBCEAZJHH-ZHHPLPSFSA-N 0 0 442.471 3.517 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102883903 557409064 /nfs/dbraw/zinc/40/90/64/557409064.db2.gz DHLJZMXTBHFYOZ-MRJHHRETSA-N 0 0 446.463 3.612 50 30 IHEARN COc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1 ZINC000102960795 557413509 /nfs/dbraw/zinc/41/35/09/557413509.db2.gz AVAVXVMDNBMVNT-GFCCVEGCSA-N 0 0 442.190 3.737 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)C[C@H]12 ZINC000104916928 557465224 /nfs/dbraw/zinc/46/52/24/557465224.db2.gz DQGXLXNFTDRJSL-IFMALSPDSA-N 0 0 445.485 3.884 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2C1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000025006480 557831463 /nfs/dbraw/zinc/83/14/63/557831463.db2.gz ZUYQHRYUQHNAKE-UHFFFAOYSA-N 0 0 444.500 3.529 50 30 IHEARN N#Cc1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12 ZINC000002298338 562926834 /nfs/dbraw/zinc/92/68/34/562926834.db2.gz WNBNWGPEJCANAH-UHFFFAOYSA-N 0 0 436.269 3.658 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O ZINC000003410205 562935321 /nfs/dbraw/zinc/93/53/21/562935321.db2.gz ZHJGVOUQDIXEKR-UHFFFAOYSA-N 0 0 438.484 3.571 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000009242344 562968399 /nfs/dbraw/zinc/96/83/99/562968399.db2.gz HGLSHLFWZMAUEZ-NRFANRHFSA-N 0 0 446.459 3.890 50 30 IHEARN C[C@H](OC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 ZINC000009958294 562977903 /nfs/dbraw/zinc/97/79/03/562977903.db2.gz DRFIMJUFTIOYAX-IBGZPJMESA-N 0 0 447.535 3.847 50 30 IHEARN CN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000082095962 568735692 /nfs/dbraw/zinc/73/56/92/568735692.db2.gz XZGWZUJFEGGPEZ-UHFFFAOYSA-N 0 0 431.855 3.512 50 30 IHEARN COC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000003666764 568753921 /nfs/dbraw/zinc/75/39/21/568753921.db2.gz ULFIQYSSCLNWRW-INIZCTEOSA-N 0 0 443.246 3.557 50 30 IHEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)cc1 ZINC000263585950 568759346 /nfs/dbraw/zinc/75/93/46/568759346.db2.gz OCOQEXQGVFQJPQ-ISRVBRPNSA-N 0 0 427.412 3.925 50 30 biogenic IHEARN CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1OCC ZINC000001421116 568792976 /nfs/dbraw/zinc/79/29/76/568792976.db2.gz XWNCZIZIJGIADX-UHFFFAOYSA-N 0 0 445.541 3.638 50 30 IHEARN C=CCN1C(=O)C(=O)N(CC(=O)N([C@H](C)c2ccc(F)cc2)C2CCC(CC)CC2)C1=O ZINC000084735449 568800359 /nfs/dbraw/zinc/80/03/59/568800359.db2.gz ULYNZUZIYBMWBI-ZRZPHAQCSA-N 0 0 443.519 3.661 50 30 IHEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)c1nc2c(s1)CCCC2 ZINC000015968980 568828919 /nfs/dbraw/zinc/82/89/19/568828919.db2.gz WESGKNHMVIMNDU-UHFFFAOYSA-N 0 0 433.599 3.885 50 30 IHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000016474524 568829823 /nfs/dbraw/zinc/82/98/23/568829823.db2.gz KUYIOMXCFJXWMP-FQEVSTJZSA-N 0 0 425.460 3.967 50 30 IHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2Cl)CC1=O ZINC000016903604 568830352 /nfs/dbraw/zinc/83/03/52/568830352.db2.gz QBGCWXKGTMHXJJ-IAGOWNOFSA-N 0 0 425.916 3.632 50 30 IHEARN C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000630215 568832059 /nfs/dbraw/zinc/83/20/59/568832059.db2.gz XJJKIAZIXAKBNQ-AWEZNQCLSA-N 0 0 445.566 3.600 50 30 IHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C(=O)NC1=S ZINC000001153037 568833472 /nfs/dbraw/zinc/83/34/72/568833472.db2.gz KEDPAUDBRYELEF-PTNGSMBKSA-N 0 0 433.455 3.926 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C[C@H](C)O ZINC000105002736 568838787 /nfs/dbraw/zinc/83/87/87/568838787.db2.gz IBEXSAVRGXENKK-PZJWPPBQSA-N 0 0 428.598 3.739 50 30 IHEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCc1ccc(Cl)c(Cl)c1 ZINC000006143388 568845648 /nfs/dbraw/zinc/84/56/48/568845648.db2.gz XMOLHQMCCBCXPF-LSFURLLWSA-N 0 0 434.283 3.814 50 30 IHEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020353789 568855840 /nfs/dbraw/zinc/85/58/40/568855840.db2.gz GUWLUSPQTLLUNY-OAQYLSRUSA-N 0 0 437.496 3.836 50 30 IHEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c1 ZINC000024302963 568860584 /nfs/dbraw/zinc/86/05/84/568860584.db2.gz ODOLGBJAGBQFSR-UHFFFAOYSA-N 0 0 447.488 3.561 50 30 IHEARN COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N ZINC000016214893 568872886 /nfs/dbraw/zinc/87/28/86/568872886.db2.gz WVWAZIHVNQLQCF-QRVIBDJDSA-N 0 0 439.496 3.916 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 ZINC000024923757 568880313 /nfs/dbraw/zinc/88/03/13/568880313.db2.gz LESNCYCTVZTFLK-FKRCVWNDSA-N 0 0 432.524 3.980 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)c(C)c1 ZINC000017146402 568929210 /nfs/dbraw/zinc/92/92/10/568929210.db2.gz PQPQWUGHMPSJPN-QFIPXVFZSA-N 0 0 430.460 3.883 50 30 biogenic IHEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167553 568968532 /nfs/dbraw/zinc/96/85/32/568968532.db2.gz UCMJULYAFKYPBM-XMMPIXPASA-N 0 0 445.500 3.749 50 30 IHEARN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)CCC(=O)Nc1ccc(C#N)cc1 ZINC000064866888 568974821 /nfs/dbraw/zinc/97/48/21/568974821.db2.gz JMCDFOHEFAXPAS-UHFFFAOYSA-N 0 0 439.493 3.641 50 30 IHEARN CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(COc3ccccc3C2=O)[C@@]12c1ccccc1NC2=O ZINC000036382173 569091451 /nfs/dbraw/zinc/09/14/51/569091451.db2.gz UUCOFJBOCYGMSM-PUUVEUEGSA-N 0 0 435.483 3.697 50 30 IHEARN CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cn(C)nc1-c1ccccc1 ZINC000065099505 569105206 /nfs/dbraw/zinc/10/52/06/569105206.db2.gz KLORFAXWNGVWPI-UHFFFAOYSA-N 0 0 443.536 3.968 50 30 IHEARN CCC(=O)Nc1cccc(-c2noc(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)n2)c1 ZINC000065111398 569106417 /nfs/dbraw/zinc/10/64/17/569106417.db2.gz AZPRHLNNKKFVFT-UHFFFAOYSA-N 0 0 429.480 3.977 50 30 IHEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N ZINC000013138296 569125676 /nfs/dbraw/zinc/12/56/76/569125676.db2.gz VOLHGFAWDPNKFR-UHFFFAOYSA-N 0 0 425.326 3.630 50 30 IHEARN Cn1cc2c(n1)n(CCC(=O)Nc1sc3c(c1C#N)CCCC3)c(=O)cc2C(F)(F)F ZINC000036621571 569125886 /nfs/dbraw/zinc/12/58/86/569125886.db2.gz VBRKVRINBDDLPE-UHFFFAOYSA-N 0 0 449.458 3.595 50 30 IHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCC(C)(C)O)ccc1Cl ZINC000170599429 569142650 /nfs/dbraw/zinc/14/26/50/569142650.db2.gz BGSYTBPKJMCJPC-UHFFFAOYSA-N 0 0 436.961 3.612 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc([C@@H](O)c2ccccc2)s1 ZINC000207972789 569145692 /nfs/dbraw/zinc/14/56/92/569145692.db2.gz GPTXACUPFWRSJD-IBGZPJMESA-N 0 0 425.897 3.610 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1C#N ZINC000009909246 569150362 /nfs/dbraw/zinc/15/03/62/569150362.db2.gz NRLNSLFARUTPCY-UHFFFAOYSA-N 0 0 425.496 3.626 50 30 IHEARN N#Cc1c(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000016790464 569162029 /nfs/dbraw/zinc/16/20/29/569162029.db2.gz YGDZEMHRYUAFSG-GFCCVEGCSA-N 0 0 443.784 3.567 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c3ccccc3[nH]c2c1=O ZINC000016890464 569165474 /nfs/dbraw/zinc/16/54/74/569165474.db2.gz SOOSMZZOOGJFLX-UHFFFAOYSA-N 0 0 447.520 3.753 50 30 IHEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(-c3ccccc3)[nH]2)cc1C(F)(F)F ZINC000089851313 569166262 /nfs/dbraw/zinc/16/62/62/569166262.db2.gz KBBODHPLXNNNRV-KRWDZBQOSA-N 0 0 447.442 3.888 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3cccc(F)c3)S2)cc1 ZINC000252588955 569191727 /nfs/dbraw/zinc/19/17/27/569191727.db2.gz AGGAGXYZRAJIKH-QGZVFWFLSA-N 0 0 429.473 3.593 50 30 IHEARN CCO[C@@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1 ZINC000252617265 569197688 /nfs/dbraw/zinc/19/76/88/569197688.db2.gz KPMVTEIRVTYPFF-SZIUIWOXSA-N 0 0 428.525 3.538 50 30 IHEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252627034 569203427 /nfs/dbraw/zinc/20/34/27/569203427.db2.gz RKOOOBDBWORDFJ-UHFFFAOYSA-N 0 0 428.500 3.688 50 30 IHEARN COC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000252637609 569208250 /nfs/dbraw/zinc/20/82/50/569208250.db2.gz XUKUVOLVEVRXSI-INIZCTEOSA-N 0 0 431.901 3.717 50 30 IHEARN COCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000002257164 569215322 /nfs/dbraw/zinc/21/53/22/569215322.db2.gz BSELELNHMOKNEY-RWPZCVJISA-N 0 0 444.539 3.723 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000027533133 569266969 /nfs/dbraw/zinc/26/69/69/569266969.db2.gz KDBDZXQHCLKZHH-KKSFZXQISA-N 0 0 435.476 3.649 50 30 IHEARN CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@H](O)C[C@]32/C=N/O)OCCO6)OCCO1 ZINC000253499811 569283338 /nfs/dbraw/zinc/28/33/38/569283338.db2.gz OQYPQCQNRCWUEG-CEEJBBMDSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)O1 ZINC000253503989 569283571 /nfs/dbraw/zinc/28/35/71/569283571.db2.gz KPMVTEIRVTYPFF-FTLMRQBCSA-N 0 0 428.525 3.538 50 30 biogenic IHEARN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253531140 569283874 /nfs/dbraw/zinc/28/38/74/569283874.db2.gz GVQQNLKRJFAPTL-HERONVKTSA-O 0 0 425.593 3.814 50 30 biogenic IHEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1cccc(Cl)c1Cl ZINC000018200338 569287927 /nfs/dbraw/zinc/28/79/27/569287927.db2.gz BPVNKCUTJWIAMG-VFZGTOFNSA-N 0 0 444.274 3.921 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(F)c1 ZINC000009209656 569294372 /nfs/dbraw/zinc/29/43/72/569294372.db2.gz IGJYSWJOOFIJHI-QUPMIFSKSA-N 0 0 443.482 3.900 50 30 IHEARN Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)c1 ZINC000009222391 569294594 /nfs/dbraw/zinc/29/45/94/569294594.db2.gz MTGXKBHVOXOPEG-BYNJWEBRSA-N 0 0 439.519 3.843 50 30 IHEARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009311470 569295291 /nfs/dbraw/zinc/29/52/91/569295291.db2.gz HCFKUJNQNIJULV-UHFFFAOYSA-N 0 0 438.578 3.505 50 30 IHEARN CCOC(=O)c1sc(NC(=O)c2cccc(I)c2)c(C#N)c1C ZINC000009425490 569296087 /nfs/dbraw/zinc/29/60/87/569296087.db2.gz SUHXBUFDXPQMEE-UHFFFAOYSA-N 0 0 440.262 3.962 50 30 IHEARN O=C(CN1c2ccc(Br)cc2CS1(=O)=O)N[C@H]1CCOc2ccccc21 ZINC000328589714 569316853 /nfs/dbraw/zinc/31/68/53/569316853.db2.gz GKWOISAVGXXXMK-HNNXBMFYSA-N 0 0 437.315 3.579 50 30 IHEARN COCCNc1ccc(C(=O)NC[C@H](NCc2ccccc2)C(F)(F)F)cc1[N+](=O)[O-] ZINC000328592384 569317134 /nfs/dbraw/zinc/31/71/34/569317134.db2.gz QHKBTAIRJSMLRX-SFHVURJKSA-N 0 0 440.422 3.678 50 30 IHEARN C[C@H]1Cc2cc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)ccc2N1S(C)(=O)=O ZINC000019683024 569326257 /nfs/dbraw/zinc/32/62/57/569326257.db2.gz HTQLLXMTMAQKJV-ZDUSSCGKSA-N 0 0 438.534 3.645 50 30 IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(F)c1 ZINC000020309223 569359656 /nfs/dbraw/zinc/35/96/56/569359656.db2.gz UXCNGXUHCCEOPX-IBGZPJMESA-N 0 0 432.879 3.715 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309689 569359907 /nfs/dbraw/zinc/35/99/07/569359907.db2.gz OWSGWCJFPJTAMQ-HXUWFJFHSA-N 0 0 444.915 3.584 50 30 IHEARN CC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000002706917 569417279 /nfs/dbraw/zinc/41/72/79/569417279.db2.gz OFEPDNXTBVKZGW-LBPRGKRZSA-N 0 0 425.794 3.617 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000002701503 569417420 /nfs/dbraw/zinc/41/74/20/569417420.db2.gz AJPAGXAXCZPQKE-HXUWFJFHSA-N 0 0 443.503 3.843 50 30 IHEARN Cc1c(C#N)c(NC(=O)c2nn(C)c(C)c2Br)sc1C(=O)OC(C)C ZINC000002782266 569421180 /nfs/dbraw/zinc/42/11/80/569421180.db2.gz AWUFMYMCBFGHIT-UHFFFAOYSA-N 0 0 425.308 3.550 50 30 IHEARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000003284175 569443986 /nfs/dbraw/zinc/44/39/86/569443986.db2.gz NLCMOMXDJJWCRR-UHFFFAOYSA-N 0 0 433.464 3.974 50 30 IHEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccnn2Cc2ccsc2)CC1 ZINC000058162987 569449150 /nfs/dbraw/zinc/44/91/50/569449150.db2.gz UWRIOFKJQXBVHL-UHFFFAOYSA-N 0 0 448.508 3.968 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1 ZINC000003406598 569449947 /nfs/dbraw/zinc/44/99/47/569449947.db2.gz JSTXKEVOZGXCLC-FQEVSTJZSA-N 0 0 437.477 3.680 50 30 IHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN(C)[C@H](CO)c2cccc(F)c2)c1C#N ZINC000058305106 569452743 /nfs/dbraw/zinc/45/27/43/569452743.db2.gz YHCDSAJATZBIKS-JOCHJYFZSA-N 0 0 438.478 3.848 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2ccc(C)o2)cc1 ZINC000004312199 569461957 /nfs/dbraw/zinc/46/19/57/569461957.db2.gz ALIRXFGENJHZGR-JBCNATCCSA-N 0 0 426.513 3.750 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1 ZINC000038486861 569462850 /nfs/dbraw/zinc/46/28/50/569462850.db2.gz UDFUFBDWLYLTQH-UHFFFAOYSA-N 0 0 443.467 3.786 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3Cl)n1C(C)C)c2=O ZINC000008770732 569475160 /nfs/dbraw/zinc/47/51/60/569475160.db2.gz HKBGDNLYXKBUPA-NHFJDJAPSA-N 0 0 431.883 3.805 50 30 IHEARN COc1cc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)cc(OC)c1OC ZINC000008789524 569475905 /nfs/dbraw/zinc/47/59/05/569475905.db2.gz DJKMNIMQGOTBSM-NVMNQCDNSA-N 0 0 442.464 3.967 50 30 biogenic IHEARN N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000008825255 569477340 /nfs/dbraw/zinc/47/73/40/569477340.db2.gz SVPRVIDYJHWNIH-UHFFFAOYSA-N 0 0 439.471 3.913 50 30 IHEARN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F ZINC000008846510 569479029 /nfs/dbraw/zinc/47/90/29/569479029.db2.gz SWBGCBRJKPFWEU-SFHVURJKSA-N 0 0 433.810 3.745 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008904621 569484556 /nfs/dbraw/zinc/48/45/56/569484556.db2.gz BXASRTBVNDQJFK-JBCNATCCSA-N 0 0 440.565 3.625 50 30 IHEARN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000008974757 569492969 /nfs/dbraw/zinc/49/29/69/569492969.db2.gz SABREFGEHVBTCU-HJBZLIQNSA-N 0 0 428.526 3.537 50 30 IHEARN C[C@@H](OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccccc1C#N ZINC000009055549 569498926 /nfs/dbraw/zinc/49/89/26/569498926.db2.gz CHIUYWNVSQRKGE-OAHLLOKOSA-N 0 0 439.427 3.543 50 30 IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 ZINC000009065068 569499603 /nfs/dbraw/zinc/49/96/03/569499603.db2.gz YCGNXQTZDZIQRK-HVESIFNPSA-N 0 0 449.370 3.884 50 30 IHEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Br)ccc1O ZINC000009226118 569513240 /nfs/dbraw/zinc/51/32/40/569513240.db2.gz POIXMPKVDLHKOS-UHFFFAOYSA-N 0 0 449.330 3.601 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000009222914 569512867 /nfs/dbraw/zinc/51/28/67/569512867.db2.gz RQIMDZNLNXCSTD-QUPMIFSKSA-N 0 0 443.482 3.900 50 30 IHEARN COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000009223982 569513089 /nfs/dbraw/zinc/51/30/89/569513089.db2.gz MBIBFBOWSASCTL-UHFFFAOYSA-N 0 0 435.505 3.640 50 30 IHEARN CCOC(=O)C(Sc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N)=C(C)O ZINC000009420362 569532673 /nfs/dbraw/zinc/53/26/73/569532673.db2.gz XAOWGYDASOUFGS-CQSZACIVSA-N 0 0 442.440 3.877 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)/C=C/c3ccccc3)n1CC(C)C)c2=O ZINC000009424507 569533044 /nfs/dbraw/zinc/53/30/44/569533044.db2.gz RTDDBRAMBAEPEC-BFHDZJHJSA-N 0 0 437.503 3.626 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000009433834 569534643 /nfs/dbraw/zinc/53/46/43/569534643.db2.gz AJVCNTGFRLNDLU-HXUWFJFHSA-N 0 0 434.404 3.975 50 30 IHEARN COc1cc2c(cc1OC)CN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)CC2 ZINC000009477873 569539275 /nfs/dbraw/zinc/53/92/75/569539275.db2.gz QIKGPADBLUOZQN-UHFFFAOYSA-N 0 0 448.523 3.632 50 30 IHEARN C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000009644290 569556019 /nfs/dbraw/zinc/55/60/19/569556019.db2.gz MITVWAGKIQIGME-LJQANCHMSA-N 0 0 428.558 3.908 50 30 IHEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(C)cc2)n(C)c1=O ZINC000009713237 569562527 /nfs/dbraw/zinc/56/25/27/569562527.db2.gz GWOVSSGWBBNULG-UHFFFAOYSA-N 0 0 425.492 3.690 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C2C(=O)CCCC2=N3)cc1 ZINC000009731696 569564693 /nfs/dbraw/zinc/56/46/93/569564693.db2.gz OWJWJIUYOOBGPW-NRFANRHFSA-N 0 0 432.480 3.993 50 30 IHEARN CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 ZINC000252499613 291364739 /nfs/dbraw/zinc/36/47/39/291364739.db2.gz SCULJPGYOQQXTK-BESXHBAHSA-N 0 0 442.552 3.800 50 30 biogenic,in-vitro IHEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001445593 132245621 /nfs/dbraw/zinc/24/56/21/132245621.db2.gz NSCSAFTUQIFVJZ-HXUWFJFHSA-N 0 0 436.439 3.509 50 30 IHEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001445594 132245633 /nfs/dbraw/zinc/24/56/33/132245633.db2.gz NSCSAFTUQIFVJZ-FQEVSTJZSA-N 0 0 436.439 3.509 50 30 IHEARN C#CCOc1ccc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OCC ZINC000012738106 518321506 /nfs/dbraw/zinc/32/15/06/518321506.db2.gz IMGDBVZQADGWBZ-HKWRFOASSA-N 0 0 430.460 3.569 50 30 IHEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3scc4c3CCCC4)CC2)C1=O ZINC000014885834 518601569 /nfs/dbraw/zinc/60/15/69/518601569.db2.gz MXQQSSKRTXPSSP-QHCPKHFHSA-N 0 0 429.586 3.756 50 30 IHEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCN(c2ccccn2)CC1 ZINC000012389089 518611795 /nfs/dbraw/zinc/61/17/95/518611795.db2.gz UXGYMJNGALEFAW-UHFFFAOYSA-N 0 0 447.535 3.733 50 30 IHEARN C=C(Cl)COc1cc(CN(C(=O)c2ccncc2)[C@H]2CCCCNC2=O)ccc1OC ZINC000012203822 518651168 /nfs/dbraw/zinc/65/11/68/518651168.db2.gz SVPKJCQNHLNHJD-IBGZPJMESA-N 0 0 443.931 3.533 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)CC ZINC000036309014 518750311 /nfs/dbraw/zinc/75/03/11/518750311.db2.gz SUVIHMKFFZCIQS-KNQAVFIVSA-N 0 0 428.598 3.820 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)CC ZINC000036117507 518750663 /nfs/dbraw/zinc/75/06/63/518750663.db2.gz XIAGCZXCHMHIHP-FQEVSTJZSA-N 0 0 428.554 3.686 50 30 IHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cc(OC)c2c(c1)OCCO2 ZINC000026175514 518780739 /nfs/dbraw/zinc/78/07/39/518780739.db2.gz SDFKISGMKYDPIH-UHFFFAOYSA-N 0 0 437.901 3.553 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843565 518827299 /nfs/dbraw/zinc/82/72/99/518827299.db2.gz USLUVVMJKUGGGL-IECUCWQJSA-N 0 0 444.534 3.551 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000008927667 518829807 /nfs/dbraw/zinc/82/98/07/518829807.db2.gz RQRHPFHHSMZNEH-CNTTZWEVSA-N 0 0 440.594 3.564 50 30 IHEARN C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000021168350 518852089 /nfs/dbraw/zinc/85/20/89/518852089.db2.gz FCNQKAIRGHBOEN-UHFFFAOYSA-N 0 0 444.512 3.858 50 30 IHEARN C=CCN1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2-c2ccccc2S1(=O)=O ZINC000033271913 518873963 /nfs/dbraw/zinc/87/39/63/518873963.db2.gz ASFYUDDQDWEGJX-UHFFFAOYSA-N 0 0 434.517 3.987 50 30 IHEARN C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br ZINC000012343857 518967697 /nfs/dbraw/zinc/96/76/97/518967697.db2.gz QFVARPXAKZTKSU-SFQUDFHCSA-N 0 0 431.242 3.857 50 30 IHEARN C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br ZINC000012343851 518968485 /nfs/dbraw/zinc/96/84/85/518968485.db2.gz KDCAEAIVYCKNFZ-SFQUDFHCSA-N 0 0 431.242 3.857 50 30 IHEARN C=CCOc1ccc(C=CC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1 ZINC000012884227 519010366 /nfs/dbraw/zinc/01/03/66/519010366.db2.gz QBWPUPAMPMETBZ-KVDXNUTJSA-N 0 0 445.519 3.709 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2cccc(Cl)c2)c1=O ZINC000034693991 519157585 /nfs/dbraw/zinc/15/75/85/519157585.db2.gz DOCZDMVMXJKVLS-UHFFFAOYSA-N 0 0 427.291 3.890 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037559792 519157662 /nfs/dbraw/zinc/15/76/62/519157662.db2.gz HGVLZDUOWWOKJM-UHFFFAOYSA-N 0 0 445.479 3.615 50 30 IHEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccccc1 ZINC000065320112 519163765 /nfs/dbraw/zinc/16/37/65/519163765.db2.gz GALDUAVTZUSDHO-UHFFFAOYSA-N 0 0 441.582 3.760 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC ZINC000019631904 519189460 /nfs/dbraw/zinc/18/94/60/519189460.db2.gz WGJYXKLXGVFNDV-UHFFFAOYSA-N 0 0 440.525 3.791 50 30 IHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000009302388 519191791 /nfs/dbraw/zinc/19/17/91/519191791.db2.gz RBUFRUICCZNNLY-UHFFFAOYSA-N 0 0 429.571 3.868 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000032579613 519215958 /nfs/dbraw/zinc/21/59/58/519215958.db2.gz AMWPFWMZGOGQGT-CQSZACIVSA-N 0 0 443.504 3.726 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nc2nc(N(CC)CC)sc2c1=O ZINC000065320035 519226012 /nfs/dbraw/zinc/22/60/12/519226012.db2.gz LZVXDTARROTJTH-UHFFFAOYSA-N 0 0 447.561 3.755 50 30 IHEARN C=CCn1c(SC[C@@H]2CN=C(c3ccccc3)O2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013008744 519235366 /nfs/dbraw/zinc/23/53/66/519235366.db2.gz BAWCWTLNMWKCKE-PXNSSMCTSA-N 0 0 434.521 3.914 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC ZINC000009289954 519257041 /nfs/dbraw/zinc/25/70/41/519257041.db2.gz NNZRBAIATRJXQH-CQSZACIVSA-N 0 0 438.509 3.988 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccsc2c1=O ZINC000012645957 519258060 /nfs/dbraw/zinc/25/80/60/519258060.db2.gz CLCWDECKEBPXHS-CYBMUJFWSA-N 0 0 439.562 3.917 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccccc2F)c1C ZINC000021807202 519270602 /nfs/dbraw/zinc/27/06/02/519270602.db2.gz MJBRIBJLYHZAQF-UHFFFAOYSA-N 0 0 431.471 3.763 50 30 IHEARN C=CCn1cnnc1Sc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000012560832 519287609 /nfs/dbraw/zinc/28/76/09/519287609.db2.gz POASLEACDMRZSF-UHFFFAOYSA-N 0 0 445.526 3.941 50 30 IHEARN CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000013362423 519366278 /nfs/dbraw/zinc/36/62/78/519366278.db2.gz OYTOUVUVKXSZFM-LAUBAEHRSA-N 0 0 444.494 3.648 50 30 IHEARN CC(C)Cc1nnc(NC(=O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s1 ZINC000328592239 519467997 /nfs/dbraw/zinc/46/79/97/519467997.db2.gz WZBSVRGMRLGZOA-UHFFFAOYSA-N 0 0 446.533 3.605 50 30 IHEARN CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1 ZINC000012775010 519732947 /nfs/dbraw/zinc/73/29/47/519732947.db2.gz PPCYRHRBKQICHA-UHFFFAOYSA-N 0 0 440.550 3.545 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000022124259 519807760 /nfs/dbraw/zinc/80/77/60/519807760.db2.gz LVIVRTLEWDVYFY-QMHKHESXSA-N 0 0 438.484 3.807 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccco1 ZINC000009483116 520264194 /nfs/dbraw/zinc/26/41/94/520264194.db2.gz ZPLMJRGIUGHPNN-DEOSSOPVSA-N 0 0 435.524 3.755 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2ccccc2O)C1=O ZINC000036301429 520535137 /nfs/dbraw/zinc/53/51/37/520535137.db2.gz DGZDGDXZYSXCMN-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000021149322 520567768 /nfs/dbraw/zinc/56/77/68/520567768.db2.gz SITCCFUIWMGONT-UHFFFAOYSA-N 0 0 429.494 3.614 50 30 IHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000006150938 520680909 /nfs/dbraw/zinc/68/09/09/520680909.db2.gz AZIKTCOCBTVCRT-JFLMPSFJSA-N 0 0 429.528 3.645 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000000707710 520825288 /nfs/dbraw/zinc/82/52/88/520825288.db2.gz JOZQMIYURFCWEQ-OPAMFIHVSA-N 0 0 439.508 3.742 50 30 biogenic IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2OC)cc1 ZINC000078549917 520875351 /nfs/dbraw/zinc/87/53/51/520875351.db2.gz SCHCJNOJDQYEHB-NRFANRHFSA-N 0 0 425.481 3.709 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000012412995 521089711 /nfs/dbraw/zinc/08/97/11/521089711.db2.gz VXVPOJLVAWXQCN-MRUHUIDDSA-N 0 0 425.506 3.550 50 30 IHEARN CCOC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1 ZINC000008993402 521484556 /nfs/dbraw/zinc/48/45/56/521484556.db2.gz GWFPCTQVJOHWRY-UHFFFAOYSA-N 0 0 435.505 3.712 50 30 IHEARN CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975317 521514700 /nfs/dbraw/zinc/51/47/00/521514700.db2.gz YQADSQVQLSUGDV-OIKXUCPJSA-N 0 0 431.564 3.738 50 30 IHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000012585417 521521175 /nfs/dbraw/zinc/52/11/75/521521175.db2.gz DWTBAPPZUWJKHH-JOGXUEJDSA-N 0 0 429.473 3.593 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CN2CCC(Cn3cnc4ccccc43)CC2)nc1C ZINC000036708905 521609615 /nfs/dbraw/zinc/60/96/15/521609615.db2.gz FPPDBWXFFADTOS-UHFFFAOYSA-N 0 0 441.557 3.978 50 30 IHEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2F)CC1 ZINC000015786610 521678192 /nfs/dbraw/zinc/67/81/92/521678192.db2.gz LZTLTDTTYWWYNS-UHFFFAOYSA-N 0 0 428.508 3.541 50 30 IHEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(Cl)c2)S1 ZINC000000884461 521747024 /nfs/dbraw/zinc/74/70/24/521747024.db2.gz PTOXUFGOKMWPSO-GOTYSUTNSA-N 0 0 445.928 3.727 50 30 IHEARN COc1cc(-c2nc3n(n2)[C@H](c2ccc(O)cc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000012377948 521906473 /nfs/dbraw/zinc/90/64/73/521906473.db2.gz PIFCYPPLXKNDQD-OAQYLSRUSA-N 0 0 448.479 3.699 50 30 IHEARN COc1cc(Br)cc(C=N[N-]c2nc3nc4c(cccc4C)c-3[nH][nH+]2)c1O ZINC000012462985 522024358 /nfs/dbraw/zinc/02/43/58/522024358.db2.gz LDRIUTQRGCGMJR-DNTJNYDQSA-N 0 0 427.262 3.737 50 30 IHEARN COC(=O)c1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738429 522173469 /nfs/dbraw/zinc/17/34/69/522173469.db2.gz WCGWATUZAVCABZ-IIBYNOLFSA-N 0 0 446.463 3.844 50 30 IHEARN COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F ZINC000095686727 522806924 /nfs/dbraw/zinc/80/69/24/522806924.db2.gz USFGKFMVGHXGNG-UHFFFAOYSA-N 0 0 426.081 3.693 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1 ZINC000019857942 522885432 /nfs/dbraw/zinc/88/54/32/522885432.db2.gz PHJIJJYJMRWNHP-RYGJVYDSSA-N 0 0 437.517 3.682 50 30 IHEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NC1(C#N)CCCC1)CC2 ZINC000035362594 523042453 /nfs/dbraw/zinc/04/24/53/523042453.db2.gz BDAQQWLMIKAWND-QFIPXVFZSA-N 0 0 425.554 3.665 50 30 IHEARN COc1ccc(-c2nc(CN3CCN(c4ccc([N+](=O)[O-])cc4C#N)CC3)cs2)cc1 ZINC000022374124 523204418 /nfs/dbraw/zinc/20/44/18/523204418.db2.gz CVLJNNKOZZNWBD-UHFFFAOYSA-N 0 0 435.509 3.921 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(OC)c1 ZINC000102739470 523376639 /nfs/dbraw/zinc/37/66/39/523376639.db2.gz UABUOFUTRZPXBY-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN COCCN1C(=O)/C(=C/c2c(OC)cc(OC)cc2OC)S/C1=N\c1ccccc1 ZINC000008400680 523785196 /nfs/dbraw/zinc/78/51/96/523785196.db2.gz UGEYVDKQASOTCK-DJOYVXLESA-N 0 0 428.510 3.963 50 30 IHEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000016839822 523944013 /nfs/dbraw/zinc/94/40/13/523944013.db2.gz WDSCKWCDNXPTFD-OAQYLSRUSA-N 0 0 425.456 3.760 50 30 IHEARN COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccccc2C#N)cc1 ZINC000022020972 523971343 /nfs/dbraw/zinc/97/13/43/523971343.db2.gz JDMVNJSTXGQIDU-UHFFFAOYSA-N 0 0 429.476 3.557 50 30 IHEARN CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000008991774 524008005 /nfs/dbraw/zinc/00/80/05/524008005.db2.gz MVKQLAXHQJPFNQ-IDUWFGFVSA-N 0 0 446.253 3.992 50 30 IHEARN C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000095546205 524085318 /nfs/dbraw/zinc/08/53/18/524085318.db2.gz SEURDONILXFGPZ-AWEZNQCLSA-N 0 0 444.940 3.641 50 30 IHEARN COc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCC2)c2nc3ccccc3nc21 ZINC000002371887 524326154 /nfs/dbraw/zinc/32/61/54/524326154.db2.gz AWDKFURVFHCCOF-VULFUBBASA-N 0 0 428.496 3.730 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3nc(-n4cnnc4)ccc3Br)sc2C1 ZINC000021721205 524431566 /nfs/dbraw/zinc/43/15/66/524431566.db2.gz JRWLUCUNKGZYHY-JTQLQIEISA-N 0 0 443.330 3.735 50 30 IHEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1 ZINC000012564433 525903342 /nfs/dbraw/zinc/90/33/42/525903342.db2.gz UFOFKXCYBNDRIB-HTAPYJJXSA-N 0 0 426.590 3.711 50 30 IHEARN C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012918179 526021816 /nfs/dbraw/zinc/02/18/16/526021816.db2.gz SZQNCNDDJTXFGU-CYBMUJFWSA-N 0 0 444.885 3.960 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(O)c2)cc1F ZINC000095875804 526022409 /nfs/dbraw/zinc/02/24/09/526022409.db2.gz BQMXYXINRNYYSP-OAQYLSRUSA-N 0 0 435.455 3.705 50 30 IHEARN C[C@H](c1nc2ccccc2s1)N1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1 ZINC000022802896 526183856 /nfs/dbraw/zinc/18/38/56/526183856.db2.gz QEXQNUFINYIHRL-LJQANCHMSA-N 0 0 433.581 3.922 50 30 IHEARN O=C(CCCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)N=C1NCCS1 ZINC000017137937 526431811 /nfs/dbraw/zinc/43/18/11/526431811.db2.gz QOVSDFNEUDPBDA-RAXLEYEMSA-N 0 0 425.988 3.540 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C#N)c1-c1ccc(F)cc1 ZINC000020506456 526528116 /nfs/dbraw/zinc/52/81/16/526528116.db2.gz GZPFRPWAHGWYJG-UHFFFAOYSA-N 0 0 448.439 3.852 50 30 IHEARN N#Cc1cc(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nc1N ZINC000023936948 526540130 /nfs/dbraw/zinc/54/01/30/526540130.db2.gz PHXOOYCCXAZNEK-OAHLLOKOSA-N 0 0 434.506 3.532 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1cc(Cl)ccc1Cl)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000012428506 527159691 /nfs/dbraw/zinc/15/96/91/527159691.db2.gz BSJGCPRSXNOXIC-SWLSCSKDSA-N 0 0 437.345 3.812 50 30 IHEARN O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C1 ZINC000001293452 527308044 /nfs/dbraw/zinc/30/80/44/527308044.db2.gz MVLMCFKBIXHUTR-FNLSEGDXSA-N 0 0 444.354 3.908 50 30 IHEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@@H]1CCCCN21 ZINC000229435453 527552595 /nfs/dbraw/zinc/55/25/95/527552595.db2.gz YMNHSGMLOJCUGP-NVQXNPDNSA-N 0 0 436.519 3.794 50 30 IHEARN O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1 ZINC000096129277 527593231 /nfs/dbraw/zinc/59/32/31/527593231.db2.gz POKHPRPLADBXNI-BSYVCWPDSA-N 0 0 445.464 3.971 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1C)Nc1ccc2c(c1)OCCO2 ZINC000032972684 527628878 /nfs/dbraw/zinc/62/88/78/527628878.db2.gz ABZGMBSTGBDCAQ-UHFFFAOYSA-N 0 0 433.512 3.515 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1 ZINC000009579524 527662260 /nfs/dbraw/zinc/66/22/60/527662260.db2.gz YWZBRPZTAXFMNF-LVRDERPCSA-N 0 0 430.954 3.661 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CCCCC1 ZINC000013554622 527662803 /nfs/dbraw/zinc/66/28/03/527662803.db2.gz KIJSHVRHPDZGED-OVGZCAFISA-N 0 0 426.991 3.517 50 30 IHEARN COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCC(=O)N1CCCCC1 ZINC000000678042 555535726 /nfs/dbraw/zinc/53/57/26/555535726.db2.gz QNPQYMJYDHODFY-NLRVBDNBSA-N 0 0 437.540 3.674 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(I)o1 ZINC000000797792 555558698 /nfs/dbraw/zinc/55/86/98/555558698.db2.gz PIDSAFNGJOFYLX-HNNXBMFYSA-N 0 0 447.228 3.626 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC ZINC000001445806 555698792 /nfs/dbraw/zinc/69/87/92/555698792.db2.gz IKEWAUXBYZCGRA-OAHLLOKOSA-N 0 0 436.302 3.558 50 30 IHEARN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002227990 555759849 /nfs/dbraw/zinc/75/98/49/555759849.db2.gz BOTOINWJNYGGCQ-FQEVSTJZSA-N 0 0 429.524 3.595 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)cc(OC)c1OC ZINC000002546663 555787021 /nfs/dbraw/zinc/78/70/21/555787021.db2.gz ADXSZTHYJBLWFG-KEBDBYFISA-N 0 0 449.330 3.904 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002775969 555818104 /nfs/dbraw/zinc/81/81/04/555818104.db2.gz WXHKPNXFGUTCAE-HXUWFJFHSA-N 0 0 433.888 3.616 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000002797401 555823021 /nfs/dbraw/zinc/82/30/21/555823021.db2.gz CFQGDMPITUOIJW-NRFANRHFSA-N 0 0 439.464 3.722 50 30 IHEARN CCCN1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002863553 555846119 /nfs/dbraw/zinc/84/61/19/555846119.db2.gz HTQVTTZRJDFKEK-HXUWFJFHSA-N 0 0 426.410 3.752 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(C)o1 ZINC000004762042 556010303 /nfs/dbraw/zinc/01/03/03/556010303.db2.gz KPOQPJDISKDIJW-ODMCQALKSA-N 0 0 449.503 3.944 50 30 IHEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1 ZINC000006445601 556088286 /nfs/dbraw/zinc/08/82/86/556088286.db2.gz GWGFYCKGKCYBOU-MRXNPFEDSA-N 0 0 436.689 3.673 50 30 IHEARN CCOC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000008435061 556173019 /nfs/dbraw/zinc/17/30/19/556173019.db2.gz DLNWQENGZDNWIT-PPIRINHISA-N 0 0 438.524 3.752 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000008438666 556174637 /nfs/dbraw/zinc/17/46/37/556174637.db2.gz HEQTYGDOUJKCIL-PXRHPAFUSA-N 0 0 435.520 3.797 50 30 IHEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)cc1 ZINC000008853699 556227522 /nfs/dbraw/zinc/22/75/22/556227522.db2.gz HFUPZQXOPQERLR-CPUXBYDOSA-N 0 0 442.516 3.928 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000008859814 556228121 /nfs/dbraw/zinc/22/81/21/556228121.db2.gz AGRDZTGIKKTSKW-JOCHJYFZSA-N 0 0 444.491 3.512 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000008926850 556234456 /nfs/dbraw/zinc/23/44/56/556234456.db2.gz WHGFFTPYUSUXIH-IBGZPJMESA-N 0 0 431.872 3.669 50 30 IHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009450641 556292781 /nfs/dbraw/zinc/29/27/81/556292781.db2.gz ACJHDSRBMKRDNF-BTYIYWSLSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1ccc2occ([C@H]3C(C(=O)OC[C@@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000009680303 556306272 /nfs/dbraw/zinc/30/62/72/556306272.db2.gz JEDNMHWFYJYRNP-HJPURHCSSA-N 0 0 449.503 3.792 50 30 biogenic IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000009721126 556307474 /nfs/dbraw/zinc/30/74/74/556307474.db2.gz YUVLMKMSUQVFJO-WJDWOHSUSA-N 0 0 442.449 3.853 50 30 IHEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000032768329 556333302 /nfs/dbraw/zinc/33/33/02/556333302.db2.gz IIJTUKCEHLBALA-QGZVFWFLSA-N 0 0 425.916 3.747 50 30 IHEARN CCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1OC ZINC000012042378 556391541 /nfs/dbraw/zinc/39/15/41/556391541.db2.gz WPXKOTMFNWYGER-RXULLKCLSA-N 0 0 427.526 3.657 50 30 IHEARN COc1ccc2c(-c3ccccc3)cc(=O)n(C[C@H](O)COc3ccc(C#N)cc3)c2c1 ZINC000032809823 556394941 /nfs/dbraw/zinc/39/49/41/556394941.db2.gz HLQOHMOGNYYMKN-FQEVSTJZSA-N 0 0 426.472 3.989 50 30 IHEARN COC(=O)c1c(C)c([C@H](C)C#N)sc1NC(=O)c1nn(-c2cccc(C)c2)ccc1=O ZINC000012062554 556395824 /nfs/dbraw/zinc/39/58/24/556395824.db2.gz QSEWYAOZCPCLKI-CYBMUJFWSA-N 0 0 436.493 3.577 50 30 IHEARN CCN(CC)C(=O)c1c(C)nc(S[C@@H](C)C(=O)NC2CC2)c(C#N)c1-c1ccco1 ZINC000032672362 556415033 /nfs/dbraw/zinc/41/50/33/556415033.db2.gz OAIPFNZACNZLEN-AWEZNQCLSA-N 0 0 426.542 3.763 50 30 IHEARN CCN(CC)C(=O)c1c(C)nc(S[C@H](C)C(=O)NC2CC2)c(C#N)c1-c1ccco1 ZINC000032672364 556415092 /nfs/dbraw/zinc/41/50/92/556415092.db2.gz OAIPFNZACNZLEN-CQSZACIVSA-N 0 0 426.542 3.763 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(O)c(OC)c1 ZINC000004541052 556430326 /nfs/dbraw/zinc/43/03/26/556430326.db2.gz DKMYMACOUWJXBC-NRFANRHFSA-N 0 0 425.481 3.632 50 30 IHEARN COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000015989108 556571418 /nfs/dbraw/zinc/57/14/18/556571418.db2.gz RJBLNDDUWYPSEN-XVOBZGQLSA-N 0 0 449.510 3.941 50 30 IHEARN O=S(=O)(N=C1CCCN1)c1cccc(NC(=S)Nc2ccc(OC(F)F)cc2)c1 ZINC000034863174 556584294 /nfs/dbraw/zinc/58/42/94/556584294.db2.gz BQKHPCFBKDVPIG-UHFFFAOYSA-N 0 0 440.497 3.788 50 30 IHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(OC)cc2)c1C ZINC000032973315 556593707 /nfs/dbraw/zinc/59/37/07/556593707.db2.gz VTOVSCINFCBKAH-UHFFFAOYSA-N 0 0 449.555 3.978 50 30 IHEARN N#Cc1ccc(OCCOC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1 ZINC000011718215 556644361 /nfs/dbraw/zinc/64/43/61/556644361.db2.gz GEJBGZJNGGKKPV-UHFFFAOYSA-N 0 0 434.423 3.951 50 30 IHEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000252639275 556693460 /nfs/dbraw/zinc/69/34/60/556693460.db2.gz YIWZYOJKSYXBMF-UHFFFAOYSA-N 0 0 430.420 3.780 50 30 IHEARN COc1ccccc1CONC=NC(=O)c1c(OC)ccnc1Oc1ccc(F)cc1 ZINC000013858374 556746956 /nfs/dbraw/zinc/74/69/56/556746956.db2.gz FGTRBJPSFWZQDI-UHFFFAOYSA-N 0 0 425.416 3.920 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 ZINC000019535487 556793942 /nfs/dbraw/zinc/79/39/42/556793942.db2.gz IOGZSCKRFYQIKW-QGZVFWFLSA-N 0 0 437.277 3.822 50 30 IHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NC(=O)Nc1ccccc1F ZINC000008719407 556843172 /nfs/dbraw/zinc/84/31/72/556843172.db2.gz KCBOEKHNJINRLA-UHFFFAOYSA-N 0 0 446.891 3.815 50 30 IHEARN CCNC(=O)[C@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000004672801 556868111 /nfs/dbraw/zinc/86/81/11/556868111.db2.gz XCPPTSJAFLDNCK-KHUIZHDGSA-N 0 0 425.554 3.786 50 30 IHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCCCC2=O)c1 ZINC000032940102 556944208 /nfs/dbraw/zinc/94/42/08/556944208.db2.gz MSNQYYDCBDXPRK-JOCHJYFZSA-N 0 0 443.521 3.745 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 ZINC000020029062 556968184 /nfs/dbraw/zinc/96/81/84/556968184.db2.gz UIDDXYTVTPXDPS-LWLIDHTLSA-N 0 0 431.916 3.905 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 ZINC000020029081 556968194 /nfs/dbraw/zinc/96/81/94/556968194.db2.gz ZBENHSAYFWWXHA-XFPJRNFQSA-N 0 0 441.499 3.925 50 30 IHEARN CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000013956005 556976200 /nfs/dbraw/zinc/97/62/00/556976200.db2.gz YBIKUXGGSADHCW-HXUWFJFHSA-N 0 0 433.537 3.789 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308955 557007225 /nfs/dbraw/zinc/00/72/25/557007225.db2.gz SVHMBMOQQVXVOL-HXUWFJFHSA-N 0 0 444.915 3.584 50 30 IHEARN N#Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 ZINC000023126144 557007875 /nfs/dbraw/zinc/00/78/75/557007875.db2.gz OCJQLGMOSZTQHJ-UHFFFAOYSA-N 0 0 431.839 3.729 50 30 IHEARN CC(=O)Nc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(C#N)cc4F)C3)n2)cc1 ZINC000033289783 557071206 /nfs/dbraw/zinc/07/12/06/557071206.db2.gz PYTKOWLYAOJCRX-KRWDZBQOSA-N 0 0 433.443 3.726 50 30 IHEARN N#Cc1ccc(S(=O)(=O)Nc2cccc(OCc3nnc(-c4ccccc4)o3)c2)cc1 ZINC000033307432 557086805 /nfs/dbraw/zinc/08/68/05/557086805.db2.gz JIAKKODTKCXEAY-UHFFFAOYSA-N 0 0 432.461 3.988 50 30 IHEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C(=O)NC1=S ZINC000033334238 557117568 /nfs/dbraw/zinc/11/75/68/557117568.db2.gz WFUPLUJSJVFFFV-PDGQHHTCSA-N 0 0 437.521 3.842 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O ZINC000002618418 557119463 /nfs/dbraw/zinc/11/94/63/557119463.db2.gz YTMUYCBXLQVTAE-UHFFFAOYSA-N 0 0 443.550 3.763 50 30 IHEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)NCc1ccccc1 ZINC000000684787 557136211 /nfs/dbraw/zinc/13/62/11/557136211.db2.gz LJPRNEVOTZNJGN-UHFFFAOYSA-N 0 0 427.456 3.853 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1C ZINC000024116216 557137718 /nfs/dbraw/zinc/13/77/18/557137718.db2.gz TWCDIBIAXFFIMR-QFIPXVFZSA-N 0 0 438.499 3.839 50 30 IHEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 ZINC000024610770 557154915 /nfs/dbraw/zinc/15/49/15/557154915.db2.gz UZZNKSOVJHUQIL-UHFFFAOYSA-N 0 0 431.945 3.587 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000169693360 557210553 /nfs/dbraw/zinc/21/05/53/557210553.db2.gz DAIJOSSJNOMPFD-JHUWSKFTSA-N 0 0 441.524 3.650 50 30 IHEARN O=S(=O)(CNC(=NC(=S)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1 ZINC000025572708 557215082 /nfs/dbraw/zinc/21/50/82/557215082.db2.gz UFDUTRQZBZTJIH-UHFFFAOYSA-N 0 0 427.526 3.990 50 30 IHEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(cc1C#N)CCCCC3)CC2 ZINC000000803978 557222597 /nfs/dbraw/zinc/22/25/97/557222597.db2.gz NNESFADCJPVVSC-UHFFFAOYSA-N 0 0 437.565 3.916 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCc2ccccc2)C[C@H]1C ZINC000604405024 557248418 /nfs/dbraw/zinc/24/84/18/557248418.db2.gz ULDYJWUFNLJGAG-SHACYNPGSA-N 0 0 441.911 3.996 50 30 biogenic IHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000018204119 557251425 /nfs/dbraw/zinc/25/14/25/557251425.db2.gz IDLDXFHGPSVKFD-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)C(C)C)cc1 ZINC000101120538 557260799 /nfs/dbraw/zinc/26/07/99/557260799.db2.gz PDWAGIDKNVHHKQ-XDOYNYLZSA-N 0 0 432.954 3.913 50 30 IHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)cc2)c1 ZINC000027662446 557268934 /nfs/dbraw/zinc/26/89/34/557268934.db2.gz GMHJHBXOZBXRPJ-QFIPXVFZSA-N 0 0 431.492 3.874 50 30 IHEARN C[C@H](Oc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1 ZINC000102783934 557308308 /nfs/dbraw/zinc/30/83/08/557308308.db2.gz XUQROTVKIODPLE-NPNYCVGBSA-N 0 0 429.542 3.686 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000002876911 557314930 /nfs/dbraw/zinc/31/49/30/557314930.db2.gz XDHSCMWEILNTMT-INIZCTEOSA-N 0 0 436.537 3.939 50 30 IHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000002849190 557317174 /nfs/dbraw/zinc/31/71/74/557317174.db2.gz MUUFSKOOYBOSSS-UHFFFAOYSA-N 0 0 439.516 3.572 50 30 IHEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102374330 557321284 /nfs/dbraw/zinc/32/12/84/557321284.db2.gz CJSWWZJBHPOQBO-MRJHHRETSA-N 0 0 435.480 3.775 50 30 IHEARN Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@H]1CCCCN21 ZINC000102410262 557321463 /nfs/dbraw/zinc/32/14/63/557321463.db2.gz YMNHSGMLOJCUGP-GJZUVCINSA-N 0 0 436.519 3.794 50 30 IHEARN CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)C#Cc1ccccc1 ZINC000072233859 557344207 /nfs/dbraw/zinc/34/42/07/557344207.db2.gz VUSUAOMHUHRQGO-JOCHJYFZSA-N 0 0 448.519 3.865 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102525753 557353218 /nfs/dbraw/zinc/35/32/18/557353218.db2.gz KHIGIYZMCTUXBY-JBCNATCCSA-N 0 0 447.443 3.697 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2)s1 ZINC000102583524 557355596 /nfs/dbraw/zinc/35/55/96/557355596.db2.gz LTMRDIPFPMGEOS-GHZOWXKBSA-N 0 0 433.489 3.796 50 30 IHEARN COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102726287 557369796 /nfs/dbraw/zinc/36/97/96/557369796.db2.gz MWCRCNWBUYINLY-MOBKVPTQSA-N 0 0 439.508 3.804 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1 ZINC000102741396 557375899 /nfs/dbraw/zinc/37/58/99/557375899.db2.gz NBTSOWQDHWYCDF-NHFXJNLRSA-N 0 0 435.867 3.761 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(OC)c1 ZINC000102737500 557379898 /nfs/dbraw/zinc/37/98/98/557379898.db2.gz JDPXWAQGTGZLNI-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1 ZINC000102771519 557381967 /nfs/dbraw/zinc/38/19/67/557381967.db2.gz ZOHNOPOXQHYKFC-NFGHKGSMSA-N 0 0 449.532 3.780 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102800280 557390237 /nfs/dbraw/zinc/39/02/37/557390237.db2.gz WRHRYLDKCZSFHV-DPGTYXLWSA-N 0 0 442.855 3.849 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102874020 557396234 /nfs/dbraw/zinc/39/62/34/557396234.db2.gz GNBHZKPTISLFQM-SELCWUDQSA-N 0 0 430.298 3.562 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102858221 557399161 /nfs/dbraw/zinc/39/91/61/557399161.db2.gz FQEMZUQRRUATKX-YDJIHCHBSA-N 0 0 434.404 3.818 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102861766 557402130 /nfs/dbraw/zinc/40/21/30/557402130.db2.gz QOPRZJNDNDYWJA-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102868105 557404573 /nfs/dbraw/zinc/40/45/73/557404573.db2.gz FACGEVDQAJXUKB-LFVOPCPISA-N 0 0 434.473 3.849 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000102869284 557405129 /nfs/dbraw/zinc/40/51/29/557405129.db2.gz OKGXAIMMVZHVLZ-JBCNATCCSA-N 0 0 434.448 3.935 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1 ZINC000102879632 557407335 /nfs/dbraw/zinc/40/73/35/557407335.db2.gz KOLHOUBUUJTTEL-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCNC(=O)c1ccc(F)cc1 ZINC000103201466 557433545 /nfs/dbraw/zinc/43/35/45/557433545.db2.gz NQJOBMIRDWDANO-NRFANRHFSA-N 0 0 433.568 3.803 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1 ZINC000103978688 557446393 /nfs/dbraw/zinc/44/63/93/557446393.db2.gz MDBCOTRITFPCBE-MOBKVPTQSA-N 0 0 438.524 3.883 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1 ZINC000103978694 557446401 /nfs/dbraw/zinc/44/64/01/557446401.db2.gz MDBCOTRITFPCBE-HOGKFDNTSA-N 0 0 438.524 3.883 50 30 IHEARN N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000014855812 557492829 /nfs/dbraw/zinc/49/28/29/557492829.db2.gz OXJIPKUSKDRJHY-UHFFFAOYSA-N 0 0 431.561 3.873 50 30 IHEARN CC(C)CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2F)c1=O ZINC000034694254 557848796 /nfs/dbraw/zinc/84/87/96/557848796.db2.gz NMRKPIQSAZPNOI-UHFFFAOYSA-N 0 0 449.461 3.593 50 30 IHEARN Cc1c(NC(=S)NC(=O)c2ccccc2Br)c(=O)n(-c2ccccc2)n1C ZINC000001414091 562921791 /nfs/dbraw/zinc/92/17/91/562921791.db2.gz GNEIMXHHCSDSBQ-UHFFFAOYSA-N 0 0 445.342 3.594 50 30 IHEARN CCOC(=O)c1cc2c(N)c(C(=O)c3cc(C#N)c(SC)nc3C)sc2nc1C ZINC000003201685 562932745 /nfs/dbraw/zinc/93/27/45/562932745.db2.gz DKOWKSFHHMPDFF-UHFFFAOYSA-N 0 0 426.523 3.892 50 30 IHEARN COc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1 ZINC000009153029 562967902 /nfs/dbraw/zinc/96/79/02/562967902.db2.gz ZVYVOSNEWWQYCK-GOSISDBHSA-N 0 0 434.544 3.934 50 30 IHEARN Cc1nnc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3cccc(C)c3)n2C)s1 ZINC000009290099 562969044 /nfs/dbraw/zinc/96/90/44/562969044.db2.gz BOZKRKKCGRTYQG-LLVKDONJSA-N 0 0 431.547 3.557 50 30 IHEARN CC(C)c1ccc(NC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009530016 562972969 /nfs/dbraw/zinc/97/29/69/562972969.db2.gz FQLIVGIHBULWBR-MOPGFXCFSA-N 0 0 429.567 3.552 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000015952565 563020426 /nfs/dbraw/zinc/02/04/26/563020426.db2.gz KVCSUMAPDCMDIH-JOCHJYFZSA-N 0 0 446.507 3.736 50 30 IHEARN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000012660452 568774401 /nfs/dbraw/zinc/77/44/01/568774401.db2.gz GVQQNLKRJFAPTL-AAKZFQPTSA-O 0 0 425.593 3.814 50 30 biogenic IHEARN O=C([O-])COc1ccccc1/C=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000001300375 568779035 /nfs/dbraw/zinc/77/90/35/568779035.db2.gz RBNPBCKKOTUXGL-WPWMEQJKSA-N 0 0 427.504 3.872 50 30 IHEARN C[C@@H](OC(=O)c1n[nH]c(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000084069970 568791433 /nfs/dbraw/zinc/79/14/33/568791433.db2.gz VJNDMWQKGYBDMV-GFCCVEGCSA-N 0 0 439.269 3.895 50 30 IHEARN C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000010035026 568819672 /nfs/dbraw/zinc/81/96/72/568819672.db2.gz HTABLBRBGVILRS-AWEZNQCLSA-N 0 0 445.570 3.529 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)SC1=S ZINC000015277440 568828335 /nfs/dbraw/zinc/82/83/35/568828335.db2.gz RZPXRELHDHYXLA-AQTBWJFISA-N 0 0 447.559 3.850 50 30 IHEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(Br)cc3)nn2c1=O ZINC000016732394 568830403 /nfs/dbraw/zinc/83/04/03/568830403.db2.gz ZZCPAUZYRMGCJI-SFQUDFHCSA-N 0 0 440.322 3.693 50 30 IHEARN C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001114679 568833091 /nfs/dbraw/zinc/83/30/91/568833091.db2.gz TTYDYLUSOHRGQH-LJQANCHMSA-N 0 0 427.501 3.741 50 30 IHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1 ZINC000001120624 568836601 /nfs/dbraw/zinc/83/66/01/568836601.db2.gz JYEZCLMGLBLDGW-WMLDXEAASA-N 0 0 432.270 3.799 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(Cl)ccc2C)NCc2cccnc2)cc1 ZINC000015828067 568841014 /nfs/dbraw/zinc/84/10/14/568841014.db2.gz CZAFTVDRFCKGLS-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(C)cc(C)c2)NCc2cccnc2)cc1 ZINC000015828095 568841072 /nfs/dbraw/zinc/84/10/72/568841072.db2.gz NNLNQGYVQIYKDF-UHFFFAOYSA-N 0 0 429.524 3.542 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1 ZINC000015828181 568841261 /nfs/dbraw/zinc/84/12/61/568841261.db2.gz RTKMOZYHKOQPQD-HXUWFJFHSA-N 0 0 442.947 3.661 50 30 IHEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c1 ZINC000024609015 568860669 /nfs/dbraw/zinc/86/06/69/568860669.db2.gz BEJQNAGRMXSEBV-UHFFFAOYSA-N 0 0 428.554 3.740 50 30 IHEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000027018273 568862921 /nfs/dbraw/zinc/86/29/21/568862921.db2.gz CXFBLEPARGJKCP-UHFFFAOYSA-N 0 0 442.475 3.538 50 30 IHEARN C=CCOc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000027663528 568863868 /nfs/dbraw/zinc/86/38/68/568863868.db2.gz WPQSNRKKQCUBCW-MRXNPFEDSA-N 0 0 437.920 3.873 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000032579611 568866178 /nfs/dbraw/zinc/86/61/78/568866178.db2.gz ODPNODSNLDAYRS-CQSZACIVSA-N 0 0 443.504 3.726 50 30 IHEARN Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C#N)cc3)c2)c1 ZINC000016097041 568870301 /nfs/dbraw/zinc/87/03/01/568870301.db2.gz HVHOHPKPJKEDGJ-UHFFFAOYSA-N 0 0 441.534 3.777 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000006245001 568880978 /nfs/dbraw/zinc/88/09/78/568880978.db2.gz JANMYBLABDRLED-OAQYLSRUSA-N 0 0 428.444 3.960 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000006282963 568881829 /nfs/dbraw/zinc/88/18/29/568881829.db2.gz TYMNVLBMFICESM-OAQYLSRUSA-N 0 0 435.432 3.781 50 30 IHEARN COc1ccc(Cc2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)n2N)cc1 ZINC000102307430 568884144 /nfs/dbraw/zinc/88/41/44/568884144.db2.gz BVMNYHXZAGJJJN-KGENOOAVSA-N 0 0 449.580 3.564 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 ZINC000245313033 568914761 /nfs/dbraw/zinc/91/47/61/568914761.db2.gz ZBENHSAYFWWXHA-YIILKADPSA-N 0 0 441.499 3.925 50 30 IHEARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1 ZINC000036329919 569076547 /nfs/dbraw/zinc/07/65/47/569076547.db2.gz JNXCMBFULDUMSS-UHFFFAOYSA-N 0 0 436.581 3.852 50 30 IHEARN Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000013134368 569125475 /nfs/dbraw/zinc/12/54/75/569125475.db2.gz DRDJCYHKALDGDD-UHFFFAOYSA-N 0 0 428.861 3.646 50 30 IHEARN N#Cc1c(Cl)cccc1N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 ZINC000036800324 569138152 /nfs/dbraw/zinc/13/81/52/569138152.db2.gz HDNCEDJJQSQPFS-UHFFFAOYSA-N 0 0 439.972 3.711 50 30 IHEARN C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000009883045 569149831 /nfs/dbraw/zinc/14/98/31/569149831.db2.gz JWDFLDBMGZGDOE-GFCCVEGCSA-N 0 0 443.431 3.909 50 30 IHEARN COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143160 569157941 /nfs/dbraw/zinc/15/79/41/569157941.db2.gz NBBQPEGIAOBAFF-HSZRJFAPSA-N 0 0 436.475 3.689 50 30 IHEARN COc1cc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000016943776 569166923 /nfs/dbraw/zinc/16/69/23/569166923.db2.gz PRNQHBLUVRSMEP-NRFANRHFSA-N 0 0 432.480 3.993 50 30 IHEARN CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)Cc1cc(C#N)ccc1F ZINC000089960993 569169138 /nfs/dbraw/zinc/16/91/38/569169138.db2.gz MKCGKOOHBCHMHM-UHFFFAOYSA-N 0 0 443.422 3.507 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000017014458 569170833 /nfs/dbraw/zinc/17/08/33/569170833.db2.gz UXBKAOGNPHEWLN-QRQCRPRQSA-N 0 0 432.480 3.720 50 30 IHEARN N=C(C=C(N)NOC(=O)Nc1ccc(Cl)cc1)NOC(=O)Nc1ccc(Cl)cc1 ZINC000006998063 569178554 /nfs/dbraw/zinc/17/85/54/569178554.db2.gz HRIYWCNPAXKEPQ-UHFFFAOYSA-N 0 0 439.259 3.725 50 30 IHEARN O=C(C=NOCc1cc2c(cc1Br)OCCO2)Nc1ccc(F)cc1F ZINC000252458538 569184490 /nfs/dbraw/zinc/18/44/90/569184490.db2.gz PRLZBZGKRBYRBC-UHFFFAOYSA-N 0 0 427.201 3.640 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C/c1ccccc1 ZINC000252626847 569203392 /nfs/dbraw/zinc/20/33/92/569203392.db2.gz RGTKXTVHCBAGKQ-OYEYTNQJSA-N 0 0 437.503 3.770 50 30 IHEARN COc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC ZINC000003641059 569211928 /nfs/dbraw/zinc/21/19/28/569211928.db2.gz KGFXKYRHJXECPG-KRWDZBQOSA-N 0 0 431.448 3.574 50 30 IHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(OCC)c2)c2nc3ccccc3nc21 ZINC000002246710 569214523 /nfs/dbraw/zinc/21/45/23/569214523.db2.gz RKWZZRJBOWWUCZ-MZJWZYIUSA-N 0 0 446.511 3.683 50 30 IHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002265310 569216178 /nfs/dbraw/zinc/21/61/78/569216178.db2.gz PHDPVSXZOYNNIS-NXYZXBHKSA-N 0 0 429.528 3.643 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000027533286 569266919 /nfs/dbraw/zinc/26/69/19/569266919.db2.gz BSEDCFIBNMGXOD-ZHRRBRCNSA-N 0 0 449.503 3.952 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(F)c1 ZINC000009216427 569294414 /nfs/dbraw/zinc/29/44/14/569294414.db2.gz YGGXHKJTYWFIJQ-SGWCAAJKSA-N 0 0 429.455 3.591 50 30 IHEARN COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]2)cc1 ZINC000010076532 569299313 /nfs/dbraw/zinc/29/93/13/569299313.db2.gz OLWWCNNCYDGTFV-UHFFFAOYSA-N 0 0 439.566 3.947 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(OC)cc1 ZINC000002446571 569304506 /nfs/dbraw/zinc/30/45/06/569304506.db2.gz YJOHBCVXBGEQDK-UHFFFAOYSA-N 0 0 440.525 3.888 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012974567 569305521 /nfs/dbraw/zinc/30/55/21/569305521.db2.gz YQTFIGAPMCHBJA-UHFFFAOYSA-N 0 0 437.853 3.776 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]12C ZINC000070665959 569315225 /nfs/dbraw/zinc/31/52/25/569315225.db2.gz VWUYCCFTZNMQOR-DAVHQJNUSA-N 0 0 444.499 3.597 50 30 biogenic IHEARN COC(=O)c1n[nH]c2ccc(NC(=O)c3cc(Br)cc(C(=O)OC)c3)cc21 ZINC000328593960 569317417 /nfs/dbraw/zinc/31/74/17/569317417.db2.gz DPFRWMMAFTVMEE-UHFFFAOYSA-N 0 0 432.230 3.535 50 30 IHEARN COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)cc1 ZINC000019805313 569329756 /nfs/dbraw/zinc/32/97/56/569329756.db2.gz DXCMVFFKKFKTNF-UHFFFAOYSA-N 0 0 433.468 3.953 50 30 IHEARN N=C(Nc1ccccc1)NC1=NC(C(F)(F)F)(C(F)(F)F)N=C(c2cccnc2)O1 ZINC000020069545 569333241 /nfs/dbraw/zinc/33/32/41/569333241.db2.gz XOVYLHVUMDOVQV-UHFFFAOYSA-N 0 0 430.312 3.672 50 30 IHEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020310654 569360008 /nfs/dbraw/zinc/36/00/08/569360008.db2.gz HNFFFOARVXNNTJ-HXUWFJFHSA-N 0 0 428.916 3.966 50 30 IHEARN C=CCn1c(SCc2ccccc2C(=O)N2CCN(CC)CC2)nnc1-c1cccnc1 ZINC000096289918 569390800 /nfs/dbraw/zinc/39/08/00/569390800.db2.gz VXBZYSOYQSIVCK-UHFFFAOYSA-N 0 0 448.596 3.596 50 30 IHEARN COc1cc(/C=C\C(=O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000096298651 569392073 /nfs/dbraw/zinc/39/20/73/569392073.db2.gz MQQNBPCAZXDMGU-WTKPLQERSA-N 0 0 434.286 3.526 50 30 IHEARN O=C(c1n[nH]c2ccccc21)N1CC[C@@]2(C1)NCc1ccccc1NC2=NC1CCCC1 ZINC000097077606 569402974 /nfs/dbraw/zinc/40/29/74/569402974.db2.gz ZMIBAQQMUZJHLM-VWLOTQADSA-N 0 0 428.540 3.704 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002487267 569405163 /nfs/dbraw/zinc/40/51/63/569405163.db2.gz WGTKKMVXJWPBBL-IEBWSBKVSA-N 0 0 430.526 3.862 50 30 IHEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@@](C)(C#N)C(C)C ZINC000002648797 569414526 /nfs/dbraw/zinc/41/45/26/569414526.db2.gz VBTCNLNLTARYEZ-QFIPXVFZSA-N 0 0 427.574 3.752 50 30 IHEARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003221577 569441992 /nfs/dbraw/zinc/44/19/92/569441992.db2.gz WXWTYUSNFXYEDL-HSZRJFAPSA-N 0 0 431.517 3.621 50 30 IHEARN N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1 ZINC000030521121 569443196 /nfs/dbraw/zinc/44/31/96/569443196.db2.gz GJUFTDLCMKHGKW-UHFFFAOYSA-N 0 0 441.553 3.932 50 30 IHEARN CSCC[C@@H](C(=O)[C@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329628 569446382 /nfs/dbraw/zinc/44/63/82/569446382.db2.gz JJBLBINLDWSIGL-RDJZCZTQSA-N 0 0 435.530 3.890 50 30 IHEARN C=CCn1c(COc2ccc(C#N)cc2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000003347428 569447226 /nfs/dbraw/zinc/44/72/26/569447226.db2.gz IEVOXCNZFABSKF-UHFFFAOYSA-N 0 0 431.521 3.596 50 30 IHEARN CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000003350489 569447350 /nfs/dbraw/zinc/44/73/50/569447350.db2.gz ZUNLILPIAFKDGY-UHFFFAOYSA-N 0 0 449.736 3.873 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000003433702 569450967 /nfs/dbraw/zinc/45/09/67/569450967.db2.gz WBHCYARGKJRCPM-UHFFFAOYSA-N 0 0 446.484 3.911 50 30 IHEARN CCOC(=O)N[C@](Nc1sc2c(c1C#N)CCCCC2)(C(=O)OCC)C(F)(F)F ZINC000003671790 569456056 /nfs/dbraw/zinc/45/60/56/569456056.db2.gz HZLZDJCCAHCOFB-QGZVFWFLSA-N 0 0 433.452 3.868 50 30 IHEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000031817391 569457960 /nfs/dbraw/zinc/45/79/60/569457960.db2.gz UJBHMEZMEGQNMI-QHCPKHFHSA-N 0 0 432.524 3.740 50 30 IHEARN COc1cc2c(cc1OC)C1=CC(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)N1CC2 ZINC000004084367 569458786 /nfs/dbraw/zinc/45/87/86/569458786.db2.gz XTWOQEJDTAFRFV-GOSISDBHSA-N 0 0 425.481 3.643 50 30 biogenic IHEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000008397035 569463274 /nfs/dbraw/zinc/46/32/74/569463274.db2.gz XUKUVOLVEVRXSI-YZNZPZSRSA-N 0 0 431.901 3.717 50 30 IHEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)NC(=O)Nc1ccccc1F ZINC000008753924 569473795 /nfs/dbraw/zinc/47/37/95/569473795.db2.gz YYEDMIJNYPEOMN-UHFFFAOYSA-N 0 0 446.891 3.815 50 30 IHEARN Cc1ccc(NC(=O)c2c(=O)n(-c3ccc(C)cc3)[n-][n+]2CC(=O)c2ccccc2)cc1 ZINC000008773549 569475293 /nfs/dbraw/zinc/47/52/93/569475293.db2.gz SVTWVAJRXISCSX-UHFFFAOYSA-O 0 0 427.484 3.617 50 30 IHEARN N=C(NOS(=O)(=O)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl ZINC000008781460 569475661 /nfs/dbraw/zinc/47/56/61/569475661.db2.gz UBNLOVZOALXPAX-UHFFFAOYSA-N 0 0 447.744 3.798 50 30 IHEARN Cn1c2ccccc2c2nnc(N=NCc3cccc(I)c3)nc21 ZINC000008934197 569487901 /nfs/dbraw/zinc/48/79/01/569487901.db2.gz CXFJRJGWIAIPQU-VXLYETTFSA-N 0 0 428.237 3.567 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1 ZINC000008942730 569488713 /nfs/dbraw/zinc/48/87/13/569488713.db2.gz OROMUNGOHNZHTB-UHFFFAOYSA-N 0 0 443.529 3.681 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)cc1OC ZINC000008951533 569489867 /nfs/dbraw/zinc/48/98/67/569489867.db2.gz IUDSGXFODIGGJR-JOCHJYFZSA-N 0 0 439.508 3.935 50 30 IHEARN COc1ccc(CNc2oc(-c3cc(S(=O)(=O)N4CCCC4)c(C)o3)nc2C#N)cc1 ZINC000040283475 569497839 /nfs/dbraw/zinc/49/78/39/569497839.db2.gz ADQXGWZCHGFFMF-UHFFFAOYSA-N 0 0 442.497 3.520 50 30 IHEARN C=CCN1C(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C(=O)NC1=S ZINC000009190196 569510520 /nfs/dbraw/zinc/51/05/20/569510520.db2.gz POSKLCKKGFGZHH-AQTBWJFISA-N 0 0 437.952 3.715 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CCSc1nnnn1Cc1cccs1)CCCC2 ZINC000009218127 569512375 /nfs/dbraw/zinc/51/23/75/569512375.db2.gz PIWMIAGESLTOQM-UHFFFAOYSA-N 0 0 430.584 3.716 50 30 IHEARN CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1 ZINC000009252396 569516017 /nfs/dbraw/zinc/51/60/17/569516017.db2.gz TXLCZKPVPTXRFJ-UHFFFAOYSA-N 0 0 427.873 3.951 50 30 IHEARN N#Cc1ccc(-c2ccc(OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000009252829 569516092 /nfs/dbraw/zinc/51/60/92/569516092.db2.gz SZHABFHLODYDIE-HSZRJFAPSA-N 0 0 446.528 3.824 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009272955 569517999 /nfs/dbraw/zinc/51/79/99/569517999.db2.gz LUSQQUXHQXZVEY-OAQYLSRUSA-N 0 0 435.432 3.781 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc2c(c1)OCO2 ZINC000009290063 569519716 /nfs/dbraw/zinc/51/97/16/569519716.db2.gz SULXMPCDQANJIM-UHFFFAOYSA-N 0 0 438.509 3.989 50 30 IHEARN Cc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(C)n1-c1ccccc1 ZINC000009296453 569520490 /nfs/dbraw/zinc/52/04/90/569520490.db2.gz PTBVEUAMSYWJFO-KOEQRZSOSA-N 0 0 430.560 3.926 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009350103 569524788 /nfs/dbraw/zinc/52/47/88/569524788.db2.gz UAUVWDZQOUFCER-HXUWFJFHSA-N 0 0 440.452 3.607 50 30 IHEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000009353057 569524860 /nfs/dbraw/zinc/52/48/60/569524860.db2.gz QUXCYUHKHORHGT-QFIPXVFZSA-N 0 0 441.491 3.508 50 30 IHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009410485 569531348 /nfs/dbraw/zinc/53/13/48/569531348.db2.gz NTSOJVHQWHAAQM-UHFFFAOYSA-N 0 0 449.916 3.784 50 30 IHEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O ZINC000009449583 569536235 /nfs/dbraw/zinc/53/62/35/569536235.db2.gz HFHCOUNXXKQPPT-UHFFFAOYSA-N 0 0 440.883 3.722 50 30 IHEARN C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1 ZINC000009493153 569540720 /nfs/dbraw/zinc/54/07/20/569540720.db2.gz FNIWRMKYTDOWGE-HOTGVXAUSA-N 0 0 436.468 3.744 50 30 IHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000009494375 569540927 /nfs/dbraw/zinc/54/09/27/569540927.db2.gz MBHSXBNWLBGUBS-PIGZYNQJSA-N 0 0 425.510 3.954 50 30 IHEARN COc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1OC ZINC000009664614 569557447 /nfs/dbraw/zinc/55/74/47/569557447.db2.gz JRYWEWGDBWLKJQ-UHFFFAOYSA-N 0 0 449.488 3.911 50 30 IHEARN N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCC2 ZINC000010187181 569578559 /nfs/dbraw/zinc/57/85/59/569578559.db2.gz DWTIIQOJIQUQEB-LBPRGKRZSA-N 0 0 441.987 3.615 50 30 IHEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000010232981 569579355 /nfs/dbraw/zinc/57/93/55/569579355.db2.gz WZFGZGWPOZGXOI-UVHMKAGCSA-N 0 0 428.427 3.711 50 30 IHEARN CCOc1cc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O ZINC000027062077 569584492 /nfs/dbraw/zinc/58/44/92/569584492.db2.gz SQRWIUAHQYWYRP-CIAFOILYSA-N 0 0 446.554 3.611 50 30 IHEARN CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 ZINC000000623967 132227751 /nfs/dbraw/zinc/22/77/51/132227751.db2.gz LCLHJKHUJWOSNM-UHFFFAOYSA-N 0 0 428.895 3.908 50 30 IHEARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3sccc3C#N)cc2[N+](=O)[O-])C1 ZINC000009127312 132305347 /nfs/dbraw/zinc/30/53/47/132305347.db2.gz NRZKNWZIYFOUFL-ZIAGYGMSSA-N 0 0 442.497 3.806 50 30 IHEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000036308488 518303588 /nfs/dbraw/zinc/30/35/88/518303588.db2.gz YVFOHZPDXSAPIC-QHCPKHFHSA-N 0 0 431.536 3.948 50 30 IHEARN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1 ZINC000012195068 518460610 /nfs/dbraw/zinc/46/06/10/518460610.db2.gz COLDMQUEJXBEFL-VURXPMLHSA-N 0 0 427.913 3.628 50 30 IHEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000055153346 518690449 /nfs/dbraw/zinc/69/04/49/518690449.db2.gz JXHSOLHQQTYSIJ-FQEVSTJZSA-N 0 0 449.517 3.909 50 30 IHEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 ZINC000055253833 518691033 /nfs/dbraw/zinc/69/10/33/518691033.db2.gz YAFGDKGQCUNMLH-HXUWFJFHSA-N 0 0 433.955 3.683 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)COC ZINC000036116053 518753848 /nfs/dbraw/zinc/75/38/48/518753848.db2.gz VMPNMICQJNZGJE-LJQANCHMSA-N 0 0 448.972 3.567 50 30 IHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 ZINC000040069638 518780676 /nfs/dbraw/zinc/78/06/76/518780676.db2.gz PYTZWWLVFVBIET-AWEZNQCLSA-N 0 0 434.945 3.986 50 30 IHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCc2cc(C)no2)c1 ZINC000032829667 518821825 /nfs/dbraw/zinc/82/18/25/518821825.db2.gz IUKDJUOVQPGNHP-UHFFFAOYSA-N 0 0 442.493 3.730 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000253529944 518848049 /nfs/dbraw/zinc/84/80/49/518848049.db2.gz ZJOZCNSKFUTVCG-ZJZGAYNASA-N 0 0 442.515 3.648 50 30 IHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CCC1 ZINC000013351076 518884862 /nfs/dbraw/zinc/88/48/62/518884862.db2.gz QBUQVEBDUHPDDK-UHFFFAOYSA-N 0 0 449.370 3.974 50 30 IHEARN C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)C1 ZINC000021709307 518928943 /nfs/dbraw/zinc/92/89/43/518928943.db2.gz QOKNXCZJJGITDM-KRWDZBQOSA-N 0 0 425.916 3.747 50 30 IHEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000012343791 518942806 /nfs/dbraw/zinc/94/28/06/518942806.db2.gz PYBVTCHLNQUOKF-UHFFFAOYSA-N 0 0 435.505 3.656 50 30 IHEARN C=CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000036147034 518988773 /nfs/dbraw/zinc/98/87/73/518988773.db2.gz YBBZWKMKJLGMEF-RBBKRZOGSA-N 0 0 444.959 3.907 50 30 IHEARN C=CCOc1ccc(/C=C2\SC(=N)N(c3nonc3-n3cccc3)C2=O)cc1OCC ZINC000012411568 519014738 /nfs/dbraw/zinc/01/47/38/519014738.db2.gz GMGSDBVZLSJJGM-NHHDTLDSSA-N 0 0 437.481 3.879 50 30 IHEARN C=CCc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 ZINC000014827420 519136557 /nfs/dbraw/zinc/13/65/57/519136557.db2.gz DAKNYQSXQYJRKM-UHFFFAOYSA-N 0 0 444.553 3.616 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccc(Cl)cc2)c1=O ZINC000037559173 519156058 /nfs/dbraw/zinc/15/60/58/519156058.db2.gz UWXNAMPQFOYANH-UHFFFAOYSA-N 0 0 428.826 3.515 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)c(F)c2)n(-c2ccccc2Cl)c1=O ZINC000037558484 519156961 /nfs/dbraw/zinc/15/69/61/519156961.db2.gz ZLSHIWXIZLIASH-UHFFFAOYSA-N 0 0 428.826 3.515 50 30 IHEARN C=CCn1c(C(=O)N[C@@H](C)CCc2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561486 519167575 /nfs/dbraw/zinc/16/75/75/519167575.db2.gz WNDAJPWLKOYBHZ-SFHVURJKSA-N 0 0 439.581 3.829 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccc(OC)c1 ZINC000013803687 519214732 /nfs/dbraw/zinc/21/47/32/519214732.db2.gz MALPNFXDUGUUDQ-UHFFFAOYSA-N 0 0 438.509 3.657 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nc2cc(Cl)ccc2c1=O ZINC000032911040 519254815 /nfs/dbraw/zinc/25/48/15/519254815.db2.gz OOZKRQHBICCCIS-CYBMUJFWSA-N 0 0 448.976 3.875 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(F)c(F)c2)c1C ZINC000064813606 519270417 /nfs/dbraw/zinc/27/04/17/519270417.db2.gz UMXOQZDJHNIXLA-UHFFFAOYSA-N 0 0 435.434 3.512 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1 ZINC000012433051 519328993 /nfs/dbraw/zinc/32/89/93/519328993.db2.gz ZUWPYBOUHIZIEC-VWLOTQADSA-N 0 0 425.956 3.920 50 30 IHEARN CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Br)ccc1OCC#N ZINC000012379302 519370940 /nfs/dbraw/zinc/37/09/40/519370940.db2.gz QDUPDYXTDWAQKU-LJQANCHMSA-N 0 0 442.338 3.871 50 30 IHEARN CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccccc1SCC#N ZINC000013038036 520334612 /nfs/dbraw/zinc/33/46/12/520334612.db2.gz VFBREHKMIWMUCU-UHFFFAOYSA-N 0 0 430.961 3.532 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000000676070 520496245 /nfs/dbraw/zinc/49/62/45/520496245.db2.gz FNTUYMRWRDFUQG-SFHVURJKSA-N 0 0 434.286 3.709 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009380614 520558927 /nfs/dbraw/zinc/55/89/27/520558927.db2.gz NXEBPCQSOVCLBP-SFHVURJKSA-N 0 0 425.397 3.881 50 30 IHEARN CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1 ZINC000020917810 520722832 /nfs/dbraw/zinc/72/28/32/520722832.db2.gz QKEZLEMIMCLXAZ-NDENLUEZSA-N 0 0 432.542 3.614 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1 ZINC000012421059 520787714 /nfs/dbraw/zinc/78/77/14/520787714.db2.gz URJFFIJLFWWOQY-UHFFFAOYSA-N 0 0 440.525 3.864 50 30 IHEARN CCCCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)cnc2Br)CC1 ZINC000328595119 520923446 /nfs/dbraw/zinc/92/34/46/520923446.db2.gz LHBGYXRHWFSFPI-UHFFFAOYSA-N 0 0 438.775 3.927 50 30 IHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)sc2C1 ZINC000012378134 520968587 /nfs/dbraw/zinc/96/85/87/520968587.db2.gz ONKLVSQJLAHXNM-HWKANZROSA-N 0 0 432.483 3.756 50 30 IHEARN CCCC[C@H]1S/C(=N\N=C\c2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O ZINC000002158174 521253745 /nfs/dbraw/zinc/25/37/45/521253745.db2.gz WLYXFXLRHDVTNN-VZMFNRANSA-N 0 0 445.566 3.874 50 30 IHEARN CCOC(=O)[C@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000008435062 521274469 /nfs/dbraw/zinc/27/44/69/521274469.db2.gz DLNWQENGZDNWIT-DIUUWBFFSA-N 0 0 438.524 3.752 50 30 IHEARN CCOc1cccc(C=C2SC(Nc3ccccc3OC)=C(C(=O)OC)C2=O)c1O ZINC000036257222 521314454 /nfs/dbraw/zinc/31/44/54/521314454.db2.gz JTXBAYDZVIDXOM-SFQUDFHCSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 ZINC000002312181 521491811 /nfs/dbraw/zinc/49/18/11/521491811.db2.gz VMEDORDYCWUCMO-CQSZACIVSA-N 0 0 439.230 3.997 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013043474 521512708 /nfs/dbraw/zinc/51/27/08/521512708.db2.gz CTJHMQCQCVUWDN-XLYLYLGSSA-N 0 0 429.548 3.977 50 30 IHEARN CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013057348 521918671 /nfs/dbraw/zinc/91/86/71/521918671.db2.gz BBHYUNALNVEXQQ-UHFFFAOYSA-N 0 0 429.542 3.517 50 30 IHEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1 ZINC000008974838 522125256 /nfs/dbraw/zinc/12/52/56/522125256.db2.gz ROZJADYRGGITSD-FQEVSTJZSA-N 0 0 427.464 3.982 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102804325 522163129 /nfs/dbraw/zinc/16/31/29/522163129.db2.gz DLNGYJZMAVCYNR-JBCNATCCSA-N 0 0 444.443 3.503 50 30 IHEARN COC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001059980 522892749 /nfs/dbraw/zinc/89/27/49/522892749.db2.gz YSSDYIIAINQYGJ-NRFANRHFSA-N 0 0 432.476 3.678 50 30 IHEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc(OC)c1OC ZINC000013122113 522959387 /nfs/dbraw/zinc/95/93/87/522959387.db2.gz IUBOYJSCBYLWRE-ODXCJYRJSA-N 0 0 438.509 3.781 50 30 IHEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 ZINC000021722022 523325818 /nfs/dbraw/zinc/32/58/18/523325818.db2.gz KPQBVQNYENZZNY-HSZRJFAPSA-N 0 0 425.554 3.881 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 ZINC000012418694 523409236 /nfs/dbraw/zinc/40/92/36/523409236.db2.gz HPUGMFRQVNVORA-FMIVXFBMSA-N 0 0 428.492 3.996 50 30 IHEARN COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)c(OC)c1OC ZINC000020590409 523419695 /nfs/dbraw/zinc/41/96/95/523419695.db2.gz CLFMYSXGZPUXSA-UNOMPAQXSA-N 0 0 425.481 3.938 50 30 IHEARN CC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009379742 523607445 /nfs/dbraw/zinc/60/74/45/523607445.db2.gz ZPDGXCIMQQTTNE-SOXUWCDVSA-N 0 0 427.526 3.957 50 30 IHEARN CN1C(=O)C(=C(NCCc2c[nH]c3ccccc23)c2ccc(Cl)cc2)C(=O)N(C)C1=O ZINC000016957042 523676432 /nfs/dbraw/zinc/67/64/32/523676432.db2.gz YQERSGYWRYGWEM-QQTULTPQSA-N 0 0 436.899 3.520 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002055217 523968591 /nfs/dbraw/zinc/96/85/91/523968591.db2.gz IMHWUVHNQQRERU-LJQANCHMSA-N 0 0 449.931 3.848 50 30 IHEARN COc1ccc(CCc2nnc(NC(=O)C3(c4ccc(OC)cc4)CCOCC3)[nH]2)cc1 ZINC000095472477 523984966 /nfs/dbraw/zinc/98/49/66/523984966.db2.gz HVSWWMAVOYILQC-UHFFFAOYSA-N 0 0 436.512 3.944 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000035898376 524007934 /nfs/dbraw/zinc/00/79/34/524007934.db2.gz YDPREGGQZUTJRB-QWUQOBSTSA-N 0 0 441.524 3.650 50 30 IHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000013568600 524113456 /nfs/dbraw/zinc/11/34/56/524113456.db2.gz CYKMHCATWYTOIQ-QAPCUYQASA-N 0 0 437.492 3.725 50 30 IHEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccc(F)cc4)CC3)s2)c1 ZINC000021704639 524124634 /nfs/dbraw/zinc/12/46/34/524124634.db2.gz RDSCORUPNZXEFB-UHFFFAOYSA-N 0 0 439.516 3.699 50 30 IHEARN C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012918183 524158702 /nfs/dbraw/zinc/15/87/02/524158702.db2.gz SZQNCNDDJTXFGU-ZDUSSCGKSA-N 0 0 444.885 3.960 50 30 IHEARN COc1ccc(Cc2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)o2)cc1 ZINC000012788142 524169083 /nfs/dbraw/zinc/16/90/83/524169083.db2.gz BMMZABGQWIMONC-UHFFFAOYSA-N 0 0 426.473 3.847 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1 ZINC000013690147 524192355 /nfs/dbraw/zinc/19/23/55/524192355.db2.gz ULFHMNQIGGNCQR-FQEVSTJZSA-N 0 0 435.867 3.917 50 30 IHEARN COc1ccccc1/C=N/n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21 ZINC000008871180 524326906 /nfs/dbraw/zinc/32/69/06/524326906.db2.gz ZBKVCJCJMMCEEI-MZJWZYIUSA-N 0 0 430.512 3.833 50 30 IHEARN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 ZINC000012418661 524343041 /nfs/dbraw/zinc/34/30/41/524343041.db2.gz QXBNMKMDSBJWOL-DHZHZOJOSA-N 0 0 432.455 3.827 50 30 IHEARN Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)c1 ZINC000021799783 524713945 /nfs/dbraw/zinc/71/39/45/524713945.db2.gz MXCLDPMKAXBKFI-JXMROGBWSA-N 0 0 446.482 3.892 50 30 IHEARN Cc1ccc(Cl)cc1N1CCN(C(N)=NS(=O)(=O)c2ccc(C(C)C)cc2)CC1 ZINC000020857318 524731705 /nfs/dbraw/zinc/73/17/05/524731705.db2.gz CODBTVURFFEXTC-UHFFFAOYSA-N 0 0 434.993 3.597 50 30 IHEARN COc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000013568626 524748974 /nfs/dbraw/zinc/74/89/74/524748974.db2.gz DXDOUAXFBQHRBU-YOEHRIQHSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc(S(=O)(=O)N(Cc2ccccc2C#N)Cc2ccccc2C#N)cc1OC ZINC000012729120 525016584 /nfs/dbraw/zinc/01/65/84/525016584.db2.gz IPNHJYVYLFADJQ-UHFFFAOYSA-N 0 0 447.516 3.838 50 30 IHEARN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1C ZINC000013042480 525395187 /nfs/dbraw/zinc/39/51/87/525395187.db2.gz XYYHUOIITNFUBA-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069511660 525404808 /nfs/dbraw/zinc/40/48/08/525404808.db2.gz XWPWFDUWIHNFKH-DEOSSOPVSA-N 0 0 440.503 3.756 50 30 IHEARN COc1ccc2c(C)nc(NC(=NC(=O)c3ccccc3)NC(=O)c3ccccc3)nc2c1 ZINC000027528374 525497738 /nfs/dbraw/zinc/49/77/38/525497738.db2.gz UQYNYXGCGWWNPL-UHFFFAOYSA-N 0 0 439.475 3.985 50 30 IHEARN COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000013468502 525613937 /nfs/dbraw/zinc/61/39/37/525613937.db2.gz LFIRTRQMMKUPNZ-PXLXIMEGSA-N 0 0 430.413 3.527 50 30 IHEARN C[C@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1 ZINC000058316831 525924109 /nfs/dbraw/zinc/92/41/09/525924109.db2.gz PPGAJHZDMZCVRS-HXUWFJFHSA-N 0 0 439.515 3.994 50 30 IHEARN Cc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CS2)c(C)c1 ZINC000012596050 525969879 /nfs/dbraw/zinc/96/98/79/525969879.db2.gz HZABYRDKOAXXTP-OAHLLOKOSA-N 0 0 428.583 3.742 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000013470830 525985571 /nfs/dbraw/zinc/98/55/71/525985571.db2.gz FBVBOZPKHNASKT-QFIPXVFZSA-N 0 0 438.524 3.505 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(O)c2)cc1F ZINC000095875805 526021025 /nfs/dbraw/zinc/02/10/25/526021025.db2.gz BQMXYXINRNYYSP-NRFANRHFSA-N 0 0 435.455 3.705 50 30 IHEARN N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000095953467 526463586 /nfs/dbraw/zinc/46/35/86/526463586.db2.gz UNYKACIDZJPSQG-UHFFFAOYSA-N 0 0 435.596 3.793 50 30 IHEARN O=C(CCSc1ccccc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015887238 526544449 /nfs/dbraw/zinc/54/44/49/526544449.db2.gz UQHLYLXXNUYSKY-UHFFFAOYSA-N 0 0 437.974 3.932 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299254 526604182 /nfs/dbraw/zinc/60/41/82/526604182.db2.gz LRVLCCZCUUZEFC-UGJKGHESSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1nc(CN2CCOCC2)cs1 ZINC000021128728 526798878 /nfs/dbraw/zinc/79/88/78/526798878.db2.gz WURRICVXKSOSCT-UHFFFAOYSA-N 0 0 437.521 3.873 50 30 IHEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1)C(F)(F)F ZINC000020818828 527598883 /nfs/dbraw/zinc/59/88/83/527598883.db2.gz VRRSDOKEUHDKLB-MDZDMXLPSA-N 0 0 440.805 3.870 50 30 IHEARN Cc1nn(C)c2nc(OCC(=O)Nc3c(F)c(F)cc(F)c3F)cc(C(F)(F)F)c12 ZINC000045991541 527683996 /nfs/dbraw/zinc/68/39/96/527683996.db2.gz AWHRIVXNAIMPOL-UHFFFAOYSA-N 0 0 436.287 3.869 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001204506 555680002 /nfs/dbraw/zinc/68/00/02/555680002.db2.gz KIHHDVCNOLZXOE-OSPHWJPCSA-N 0 0 449.503 3.944 50 30 IHEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C2CC2)c1 ZINC000001217218 555684531 /nfs/dbraw/zinc/68/45/31/555684531.db2.gz AAJCFYHVPWYKSN-MTJSOVHGSA-N 0 0 436.331 3.500 50 30 IHEARN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)CCC#N)c3N2)cc1OC ZINC000003012450 555879348 /nfs/dbraw/zinc/87/93/48/555879348.db2.gz DJXNYSCAOGQOBJ-PBHICJAKSA-N 0 0 437.422 3.546 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1 ZINC000003631485 555941743 /nfs/dbraw/zinc/94/17/43/555941743.db2.gz UYCIPTOEAMTISB-OEPMTFCVSA-N 0 0 429.538 3.585 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000006196413 556080229 /nfs/dbraw/zinc/08/02/29/556080229.db2.gz ILDJOVIXHQQKJO-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000008427431 556169584 /nfs/dbraw/zinc/16/95/84/556169584.db2.gz RBBDAWMHKIZLJW-XIEYBQDHSA-N 0 0 446.559 3.744 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1 ZINC000009356821 556285111 /nfs/dbraw/zinc/28/51/11/556285111.db2.gz SWKMNGWLMYBBKL-KRWDZBQOSA-N 0 0 434.286 3.965 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000009436313 556291828 /nfs/dbraw/zinc/29/18/28/556291828.db2.gz ACSBJXPLBWVWAZ-JOCHJYFZSA-N 0 0 439.508 3.955 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000009559923 556298911 /nfs/dbraw/zinc/29/89/11/556298911.db2.gz MMAXRFPLOMCZFZ-RDJZCZTQSA-N 0 0 437.492 3.725 50 30 IHEARN C=CCc1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)c(OC)c1 ZINC000013895811 556329254 /nfs/dbraw/zinc/32/92/54/556329254.db2.gz IMXIUSMDSRAPNY-ZMOGYAJESA-N 0 0 449.960 3.711 50 30 IHEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)sc2C1 ZINC000032666463 556417561 /nfs/dbraw/zinc/41/75/61/556417561.db2.gz CDHCUOGAVADSDB-PSLXWICFSA-N 0 0 442.585 3.820 50 30 IHEARN Cc1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1S(=O)(=O)N1CCCCC1 ZINC000032682312 556426767 /nfs/dbraw/zinc/42/67/67/556426767.db2.gz GFUOPRCSUSUJFU-UHFFFAOYSA-N 0 0 437.521 3.651 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1c(C)nn(C)c1C ZINC000032972301 556590270 /nfs/dbraw/zinc/59/02/70/556590270.db2.gz AZKHHPJEUUQQNF-UHFFFAOYSA-N 0 0 448.571 3.818 50 30 IHEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972476 556590720 /nfs/dbraw/zinc/59/07/20/556590720.db2.gz UYZBXCSIJLHJDG-UHFFFAOYSA-N 0 0 433.512 3.530 50 30 IHEARN COc1ccc([C@H]2CC(=O)c3cc(C#N)c(=O)n(-c4ccccc4OC)c3C2)cc1OC ZINC000032985459 556605091 /nfs/dbraw/zinc/60/50/91/556605091.db2.gz VTOMYMZYCWVGLX-MRXNPFEDSA-N 0 0 430.460 3.648 50 30 IHEARN Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000100586151 556627194 /nfs/dbraw/zinc/62/71/94/556627194.db2.gz NXFGKGXCQVROSM-HLAWJBBLSA-N 0 0 443.532 3.866 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016700803 556629771 /nfs/dbraw/zinc/62/97/71/556629771.db2.gz HVCJFMIPLCWDGS-OAQYLSRUSA-N 0 0 425.481 3.709 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000016737245 556633983 /nfs/dbraw/zinc/63/39/83/556633983.db2.gz BKUORQQVPUGYEF-QGZVFWFLSA-N 0 0 434.261 3.549 50 30 IHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100703309 556654179 /nfs/dbraw/zinc/65/41/79/556654179.db2.gz BKZHZIBCHBNDHL-QOCHGBHMSA-N 0 0 428.311 3.798 50 30 IHEARN COc1ccccc1N=C(Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccc(C)cc1 ZINC000018249552 556688117 /nfs/dbraw/zinc/68/81/17/556688117.db2.gz DLPBMKPZWLYWBR-UHFFFAOYSA-N 0 0 425.514 3.679 50 30 IHEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3)S2)CC1 ZINC000033930801 556742585 /nfs/dbraw/zinc/74/25/85/556742585.db2.gz ZEEAWTVVDOIQRJ-OQKWZONESA-N 0 0 432.549 3.767 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2Cl)c(=O)c1C#N ZINC000033048833 556745558 /nfs/dbraw/zinc/74/55/58/556745558.db2.gz HZFIHCOSJDMYTF-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(OC)c2)n(C)c1=O ZINC000097954716 556850469 /nfs/dbraw/zinc/85/04/69/556850469.db2.gz NNSURNBJGFVHAH-KRWDZBQOSA-N 0 0 439.560 3.664 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(Br)c1 ZINC000019804872 556917955 /nfs/dbraw/zinc/91/79/55/556917955.db2.gz GEAXELSUXLTGEK-QGZVFWFLSA-N 0 0 426.266 3.896 50 30 IHEARN N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 ZINC000019859779 556932095 /nfs/dbraw/zinc/93/20/95/556932095.db2.gz XZCBNAAMHFRODC-QGZVFWFLSA-N 0 0 431.945 3.587 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019884101 556937790 /nfs/dbraw/zinc/93/77/90/556937790.db2.gz SPEZFTLIBMIKRO-QFIPXVFZSA-N 0 0 438.524 3.704 50 30 IHEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccco3)oc21 ZINC000097968791 556988673 /nfs/dbraw/zinc/98/86/73/556988673.db2.gz RIEXCVFJQOLVQC-FQEVSTJZSA-N 0 0 447.447 3.900 50 30 IHEARN C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(-c2ccccc2)cc1 ZINC000023078597 556996238 /nfs/dbraw/zinc/99/62/38/556996238.db2.gz HKQRJFDKSDNXFL-GOSISDBHSA-N 0 0 433.533 3.723 50 30 IHEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1 ZINC000046123154 557036824 /nfs/dbraw/zinc/03/68/24/557036824.db2.gz DAXCEBTZXAJGMT-MRXNPFEDSA-N 0 0 435.484 3.821 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1cccnc1 ZINC000046128313 557039075 /nfs/dbraw/zinc/03/90/75/557039075.db2.gz UXNQAQVIRASOEV-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN CC(C)(C)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(F)cc2)cc1 ZINC000046134905 557041629 /nfs/dbraw/zinc/04/16/29/557041629.db2.gz UEGWIWDDUQXNMB-UHFFFAOYSA-N 0 0 426.536 3.653 50 30 IHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cc1 ZINC000046132518 557042575 /nfs/dbraw/zinc/04/25/75/557042575.db2.gz YESNZZCHFYOTER-QGZVFWFLSA-N 0 0 449.429 3.854 50 30 IHEARN CC(C)CCNC(=O)[C@H]1CCCN1C(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000033272254 557050985 /nfs/dbraw/zinc/05/09/85/557050985.db2.gz IGBHJFDYUVJHCP-JOCHJYFZSA-N 0 0 432.524 3.577 50 30 IHEARN C=CCN(C(=S)Nc1ccc(N(C)C)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000002768415 557130191 /nfs/dbraw/zinc/13/01/91/557130191.db2.gz DCEPHFAOLNZLOZ-NRFANRHFSA-N 0 0 436.581 3.832 50 30 IHEARN C=CCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(OC)c(OC)c3)N2C1=S ZINC000002730296 557130627 /nfs/dbraw/zinc/13/06/27/557130627.db2.gz VYWBJMZESRVWOD-GCJKJVERSA-N 0 0 433.533 3.814 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C ZINC000169693472 557210535 /nfs/dbraw/zinc/21/05/35/557210535.db2.gz PBXIKDOGPGSDNF-LMOYHYAASA-N 0 0 425.525 3.950 50 30 IHEARN Nc1nc2n(n1)[C@H](c1ccccc1Br)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200873 557249418 /nfs/dbraw/zinc/24/94/18/557249418.db2.gz ZOVGSZSDIRLJAV-BMLIUANNSA-N 0 0 426.274 3.632 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3[N+](=O)[O-])C2)cc1OC ZINC000018198079 557250034 /nfs/dbraw/zinc/25/00/34/557250034.db2.gz XZWSGQQLDKUBCW-PEBXRYMYSA-N 0 0 447.451 3.619 50 30 IHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018198672 557250383 /nfs/dbraw/zinc/25/03/83/557250383.db2.gz BQEBCONQDVWWRG-IBGZPJMESA-N 0 0 434.481 3.896 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000101288273 557268645 /nfs/dbraw/zinc/26/86/45/557268645.db2.gz QGZLCPYRAYABLE-MOBKVPTQSA-N 0 0 427.460 3.663 50 30 IHEARN CCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)ccc1OCC(=O)OC ZINC000033311528 557332505 /nfs/dbraw/zinc/33/25/05/557332505.db2.gz JQAFTDADXWAYSR-UNOMPAQXSA-N 0 0 426.494 3.837 50 30 IHEARN C[C@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000014359080 557335674 /nfs/dbraw/zinc/33/56/74/557335674.db2.gz NCPVYTLKBVIBBH-HNNXBMFYSA-N 0 0 441.534 3.851 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000102495257 557335715 /nfs/dbraw/zinc/33/57/15/557335715.db2.gz FMFIOLKJIIUFEV-MOBKVPTQSA-N 0 0 439.508 3.861 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102609914 557361010 /nfs/dbraw/zinc/36/10/10/557361010.db2.gz ZGVIQQHVOBJJRB-JBCNATCCSA-N 0 0 446.415 3.935 50 30 IHEARN N#Cc1ccccc1-c1ccc(COC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000023492514 557364207 /nfs/dbraw/zinc/36/42/07/557364207.db2.gz OOZUUIGMINGQAF-UHFFFAOYSA-N 0 0 431.492 3.913 50 30 IHEARN COc1cccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102725748 557369693 /nfs/dbraw/zinc/36/96/93/557369693.db2.gz KCJHJWQJYOXBJW-LFVOPCPISA-N 0 0 435.392 3.526 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1 ZINC000102742120 557376309 /nfs/dbraw/zinc/37/63/09/557376309.db2.gz QBANIRQJERJLRF-NHFXJNLRSA-N 0 0 436.899 3.707 50 30 IHEARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)c1 ZINC000102760042 557384296 /nfs/dbraw/zinc/38/42/96/557384296.db2.gz HKOMONGSAWTIIM-XPWALMASSA-N 0 0 425.444 3.618 50 30 IHEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023908730 557384716 /nfs/dbraw/zinc/38/47/16/557384716.db2.gz HNHXOGJKEDEPMF-UHFFFAOYSA-N 0 0 425.488 3.912 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102857072 557398831 /nfs/dbraw/zinc/39/88/31/557398831.db2.gz NOPWXWQQHVHHIB-MRJHHRETSA-N 0 0 425.481 3.934 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102862403 557402949 /nfs/dbraw/zinc/40/29/49/557402949.db2.gz FCZMUYAANBJMGC-JBCNATCCSA-N 0 0 429.432 3.920 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000102928183 557410468 /nfs/dbraw/zinc/41/04/68/557410468.db2.gz XPWJBPWZXDYEJM-MRJHHRETSA-N 0 0 428.448 3.536 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1 ZINC000100526486 557418573 /nfs/dbraw/zinc/41/85/73/557418573.db2.gz FNQJCYSDKLGTAI-MOBKVPTQSA-N 0 0 438.524 3.883 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000104177757 557452461 /nfs/dbraw/zinc/45/24/61/557452461.db2.gz JHMNDMKNRDSPNX-WOOAAIBNSA-N 0 0 446.956 3.546 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(OC)c2)NCc2ccncc2)cc1 ZINC000045940635 557549012 /nfs/dbraw/zinc/54/90/12/557549012.db2.gz NEUPDQWFYXPBTB-UHFFFAOYSA-N 0 0 432.480 3.665 50 30 IHEARN N#Cc1ccccc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1 ZINC000024991755 557829948 /nfs/dbraw/zinc/82/99/48/557829948.db2.gz ATEQIFSZKQCSKB-UHFFFAOYSA-N 0 0 433.375 3.529 50 30 IHEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000002303383 562926843 /nfs/dbraw/zinc/92/68/43/562926843.db2.gz FQBRQMLOGUDGRF-HXUWFJFHSA-N 0 0 429.524 3.942 50 30 IHEARN COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)CC1 ZINC000002329085 562927001 /nfs/dbraw/zinc/92/70/01/562927001.db2.gz WPYCEJIKZSSNAZ-SFHVURJKSA-N 0 0 445.523 3.524 50 30 aggregator IHEARN CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C ZINC000002871840 562930355 /nfs/dbraw/zinc/93/03/55/562930355.db2.gz DUDSHDFEPLMHOI-UHFFFAOYSA-N 0 0 444.460 3.953 50 30 IHEARN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000003311047 562934072 /nfs/dbraw/zinc/93/40/72/562934072.db2.gz JMWPGNGOCWDSHW-NRFANRHFSA-N 0 0 443.551 3.985 50 30 IHEARN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008469341 562949585 /nfs/dbraw/zinc/94/95/85/562949585.db2.gz HCIZYSPOFJUKLY-NRFANRHFSA-N 0 0 435.480 3.934 50 30 IHEARN CC(C)c1ccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1 ZINC000009860359 562977469 /nfs/dbraw/zinc/97/74/69/562977469.db2.gz TYICYJSLHMKECE-MOPGFXCFSA-N 0 0 429.567 3.552 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000102486636 568621279 /nfs/dbraw/zinc/62/12/79/568621279.db2.gz JSAGJRRYEXBUMK-MOBKVPTQSA-N 0 0 438.524 3.883 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102803485 568621584 /nfs/dbraw/zinc/62/15/84/568621584.db2.gz GPDIGEPFFOOKNT-HOGKFDNTSA-N 0 0 446.459 3.734 50 30 IHEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000001085641 568657416 /nfs/dbraw/zinc/65/74/16/568657416.db2.gz XOOMBJRRBDCCSN-WSDLNYQXSA-N 0 0 438.513 3.786 50 30 IHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccc2c(c1)OCO2 ZINC000002130901 568742762 /nfs/dbraw/zinc/74/27/62/568742762.db2.gz GOEYBOXQMRNKKW-UYOCIXKTSA-N 0 0 430.368 3.979 50 30 biogenic IHEARN N#Cc1c(=O)n(-c2ccc(F)cc2)nc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc12 ZINC000001403566 568786716 /nfs/dbraw/zinc/78/67/16/568786716.db2.gz KKPIYMMJPXDAMP-UHFFFAOYSA-N 0 0 426.329 3.566 50 30 IHEARN C=CCc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(OC)c1OC ZINC000001416547 568790636 /nfs/dbraw/zinc/79/06/36/568790636.db2.gz UBSDFAMRRKJYCZ-AQTBWJFISA-N 0 0 440.546 3.979 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)nc21 ZINC000001425529 568793784 /nfs/dbraw/zinc/79/37/84/568793784.db2.gz KACJHQDXSOZDKP-UHFFFAOYSA-N 0 0 433.493 3.683 50 30 IHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009263930 568818244 /nfs/dbraw/zinc/81/82/44/568818244.db2.gz UCRYHBHVUSLIEA-UHFFFAOYSA-N 0 0 435.509 3.677 50 30 IHEARN CCOc1ccc(S(=O)(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1OCC ZINC000014252951 568825567 /nfs/dbraw/zinc/82/55/67/568825567.db2.gz KWQCOTWJVXKPHI-UHFFFAOYSA-N 0 0 427.444 3.833 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cc(C)c(C)cc2C)C1=O ZINC000001066270 568832790 /nfs/dbraw/zinc/83/27/90/568832790.db2.gz NUIDVJYNPVKWNJ-JOCHJYFZSA-N 0 0 426.310 3.815 50 30 IHEARN COc1ccc(N2C(=O)[C@H]3CS[C@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1 ZINC000001101479 568833059 /nfs/dbraw/zinc/83/30/59/568833059.db2.gz NNDGCNZDUUTIKS-TZIWHRDSSA-N 0 0 438.574 3.565 50 30 IHEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000001838222 568834278 /nfs/dbraw/zinc/83/42/78/568834278.db2.gz XJEYXLFDGWFMRD-UHFFFAOYSA-N 0 0 440.393 3.506 50 30 IHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCCc2ccco2)c1 ZINC000015788881 568838158 /nfs/dbraw/zinc/83/81/58/568838158.db2.gz HSGUYMMGIQZYBE-UHFFFAOYSA-N 0 0 444.516 3.578 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@H](C)O ZINC000105002732 568838708 /nfs/dbraw/zinc/83/87/08/568838708.db2.gz IBEXSAVRGXENKK-FPOVZHCZSA-N 0 0 428.598 3.739 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176907 568852526 /nfs/dbraw/zinc/85/25/26/568852526.db2.gz UCIBDCAZVOJQPT-QFIPXVFZSA-N 0 0 446.459 3.583 50 30 IHEARN C=CCn1c(SCc2coc(-c3ccc(C)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000025488084 568861908 /nfs/dbraw/zinc/86/19/08/568861908.db2.gz MJLOLZLPUYBDOP-MRXNPFEDSA-N 0 0 430.555 3.622 50 30 IHEARN C=CCN1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O ZINC000033271867 568866382 /nfs/dbraw/zinc/86/63/82/568866382.db2.gz KCGSWGDSZHBWQB-UHFFFAOYSA-N 0 0 448.500 3.707 50 30 IHEARN C=CCOc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 ZINC000015175608 568893120 /nfs/dbraw/zinc/89/31/20/568893120.db2.gz HTNKUXUENULQNS-BJMVGYQFSA-N 0 0 434.492 3.871 50 30 IHEARN Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c2ccccc2)cc1C ZINC000013020713 568902237 /nfs/dbraw/zinc/90/22/37/568902237.db2.gz CXDXIJCZLCUZGG-VWLOTQADSA-N 0 0 447.560 3.701 50 30 IHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000001879403 568917420 /nfs/dbraw/zinc/91/74/20/568917420.db2.gz ROIOZALHXALAAW-LGJNPRDNSA-N 0 0 445.483 3.733 50 30 IHEARN COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)ccc43)CC2)c1 ZINC000064473628 568930581 /nfs/dbraw/zinc/93/05/81/568930581.db2.gz ZFYLIZAFPUDLDW-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN Cc1ccc(-c2nnc3c(=O)n(CC(=O)Nc4cccc(C#N)c4)c4ccccc4n23)cc1 ZINC000064871808 568977936 /nfs/dbraw/zinc/97/79/36/568977936.db2.gz PKWRHDCKSPYSHO-UHFFFAOYSA-N 0 0 434.459 3.530 50 30 IHEARN N#Cc1ccccc1NC(=O)CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1 ZINC000065133080 569109926 /nfs/dbraw/zinc/10/99/26/569109926.db2.gz CYXYRGMQDQWIEL-UHFFFAOYSA-N 0 0 448.527 3.545 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1C#N ZINC000010217195 569153225 /nfs/dbraw/zinc/15/32/25/569153225.db2.gz CYHOQERVPHQUMZ-AWEZNQCLSA-N 0 0 442.570 3.733 50 30 IHEARN C[C@@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000016717853 569160209 /nfs/dbraw/zinc/16/02/09/569160209.db2.gz OBMSXNZBWJWFHN-SNVBAGLBSA-N 0 0 433.324 3.957 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C#N)c1C ZINC000002140636 569186314 /nfs/dbraw/zinc/18/63/14/569186314.db2.gz GRJHFGPGFQDLBF-UHFFFAOYSA-N 0 0 428.495 3.886 50 30 IHEARN CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000252589657 569191745 /nfs/dbraw/zinc/19/17/45/569191745.db2.gz AMAYHHYQYKBRFH-KRWDZBQOSA-N 0 0 429.473 3.593 50 30 IHEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccncc3)nc(N3CCCCCC3)n2)cc1 ZINC000252609351 569195371 /nfs/dbraw/zinc/19/53/71/569195371.db2.gz HSFSKIFLSHVZEY-UHFFFAOYSA-N 0 0 433.476 3.745 50 30 IHEARN COc1ccc(Br)cc1C=NNS(=O)(=O)c1ccc(Br)cc1 ZINC000252610051 569195480 /nfs/dbraw/zinc/19/54/80/569195480.db2.gz HYMHYOXTYYZUSM-UHFFFAOYSA-N 0 0 448.136 3.533 50 30 IHEARN COC(CN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1ccccc1)OC ZINC000252628309 569203675 /nfs/dbraw/zinc/20/36/75/569203675.db2.gz SNGDPVPSJZXDKU-GOSISDBHSA-N 0 0 427.526 3.574 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3cccc(Cl)c3)n1CC(C)C)c2=O ZINC000252674269 569210164 /nfs/dbraw/zinc/21/01/64/569210164.db2.gz RXVUMJPLMDPHQW-UHFFFAOYSA-N 0 0 445.910 3.880 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000027550318 569272023 /nfs/dbraw/zinc/27/20/23/569272023.db2.gz FCYIJXNSGSBLTP-WQRHYEAKSA-N 0 0 425.462 3.968 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253534420 569283999 /nfs/dbraw/zinc/28/39/99/569283999.db2.gz IASNEQDWRXBECK-DDTKIYCKSA-N 0 0 430.541 3.952 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4cccs4)n3N)sc2C1 ZINC000013120807 569311147 /nfs/dbraw/zinc/31/11/47/569311147.db2.gz UIUJPQSCLJDSEQ-JTQLQIEISA-N 0 0 430.584 3.509 50 30 IHEARN CCc1c(C(=O)NNc2cc([N+](=O)[O-])ccc2Br)cnn1-c1ccccn1 ZINC000328589413 569316725 /nfs/dbraw/zinc/31/67/25/569316725.db2.gz SOAHAGWBQRTFNL-UHFFFAOYSA-N 0 0 431.250 3.832 50 30 IHEARN CC1CCC(OCC(=O)NC[C@@H]2C[C@@H](OC(=O)COC3CCC(C)CC3)CN2C)CC1 ZINC000328598532 569318139 /nfs/dbraw/zinc/31/81/39/569318139.db2.gz MRDYADSHFVPZBF-ZOXPEZPYSA-N 0 0 438.609 3.749 50 30 IHEARN Cc1nn(-c2ccccc2)c(COC(=O)C2CCN(C(=O)c3cccs3)CC2)c1C#N ZINC000019390636 569319075 /nfs/dbraw/zinc/31/90/75/569319075.db2.gz VRTXMINLJABVRW-UHFFFAOYSA-N 0 0 434.521 3.710 50 30 IHEARN COc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1OC ZINC000020111947 569334595 /nfs/dbraw/zinc/33/45/95/569334595.db2.gz WYNCIRMCPKRBFJ-FZMUQLTDSA-N 0 0 425.481 3.643 50 30 biogenic IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccc(Cl)cc2)c1=O ZINC000096292341 569391229 /nfs/dbraw/zinc/39/12/29/569391229.db2.gz DOGIFVDLHWFXNG-UHFFFAOYSA-N 0 0 427.291 3.890 50 30 IHEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000096346556 569397181 /nfs/dbraw/zinc/39/71/81/569397181.db2.gz SEHURMBCXDCBHO-VQTJNVASSA-N 0 0 428.492 3.868 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000230001167 569417109 /nfs/dbraw/zinc/41/71/09/569417109.db2.gz IEEUZSVOEVZJAU-QHAWAJNXSA-N 0 0 448.450 3.823 50 30 IHEARN COCCN1C(=O)CS/C1=N\c1c(C)nn(Cc2ccc(Br)cc2)c1C ZINC000002732396 569419561 /nfs/dbraw/zinc/41/95/61/569419561.db2.gz OASRQJKYEGZAOX-ZZEZOPTASA-N 0 0 437.363 3.520 50 30 IHEARN CCn1ncc(-c2ccnc3cc(C(=O)Nc4sc5c(c4C#N)CCCC5)nn32)c1C ZINC000002798447 569422131 /nfs/dbraw/zinc/42/21/31/569422131.db2.gz QOEQHSXFYPSVKF-UHFFFAOYSA-N 0 0 431.525 3.985 50 30 IHEARN COCCn1c2nc3ccccc3nc2c(C#N)c1NC(=O)c1ccc(Br)o1 ZINC000003164035 569441055 /nfs/dbraw/zinc/44/10/55/569441055.db2.gz LOLIEHJPSXDCOT-UHFFFAOYSA-N 0 0 440.257 3.710 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(C#N)cc3)o2)c1 ZINC000003260879 569443241 /nfs/dbraw/zinc/44/32/41/569443241.db2.gz ZDWDSKZCQYHBKA-UHFFFAOYSA-N 0 0 428.539 3.931 50 30 IHEARN COC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000003304252 569445178 /nfs/dbraw/zinc/44/51/78/569445178.db2.gz ISPMDCSJMCIXSA-KRWDZBQOSA-N 0 0 436.537 3.643 50 30 IHEARN N#Cc1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CCCCC2 ZINC000003307872 569445309 /nfs/dbraw/zinc/44/53/09/569445309.db2.gz PDYMSNSLEPGAGH-DEOSSOPVSA-N 0 0 448.548 3.611 50 30 IHEARN N#Cc1c2c(sc1NC(=O)c1ccc(F)c(S(=O)(=O)N3CCCCC3)c1)CCC2 ZINC000003345666 569447124 /nfs/dbraw/zinc/44/71/24/569447124.db2.gz ITNJUPQZDPNWJZ-UHFFFAOYSA-N 0 0 433.530 3.674 50 30 IHEARN C=CCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nc2sc(CC)cc2c1=O ZINC000003446627 569451370 /nfs/dbraw/zinc/45/13/70/569451370.db2.gz VYNNOEDUMWCVSY-UHFFFAOYSA-N 0 0 443.594 3.937 50 30 IHEARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2 ZINC000003558921 569454020 /nfs/dbraw/zinc/45/40/20/569454020.db2.gz YNFUCSZGPVTUQI-UHFFFAOYSA-N 0 0 447.447 3.525 50 30 IHEARN O=C1c2ccc3c(c2O/C1=C/c1cccnc1)[C@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000218105392 569456292 /nfs/dbraw/zinc/45/62/92/569456292.db2.gz SGUWTZJDZZNNBV-GVLJNOETSA-N 0 0 436.423 3.980 50 30 biogenic IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008462624 569465346 /nfs/dbraw/zinc/46/53/46/569465346.db2.gz CHLDUYZFWCLTOK-AYWGPLOBSA-N 0 0 434.536 3.564 50 30 IHEARN CCOC(=O)c1c(OCCOC(=O)c2ccc(Cl)cc2Cl)noc1/N=C/N(C)C ZINC000008762709 569474370 /nfs/dbraw/zinc/47/43/70/569474370.db2.gz SIAKAGFJEVXHFN-UFFVCSGVSA-N 0 0 444.271 3.615 50 30 IHEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccccc1C#N)CC2 ZINC000008771092 569475187 /nfs/dbraw/zinc/47/51/87/569475187.db2.gz GNDMONFRAYOHEN-JOCHJYFZSA-N 0 0 440.546 3.973 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008816962 569476824 /nfs/dbraw/zinc/47/68/24/569476824.db2.gz QJLFMNVTSBSGRH-HOGKFDNTSA-N 0 0 438.524 3.547 50 30 IHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 ZINC000008825073 569477297 /nfs/dbraw/zinc/47/72/97/569477297.db2.gz IKKAJIKQUCGUJJ-UHFFFAOYSA-N 0 0 447.447 3.644 50 30 IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000008899076 569484022 /nfs/dbraw/zinc/48/40/22/569484022.db2.gz VRFVAKXWDRJNOO-NRFANRHFSA-N 0 0 433.464 3.710 50 30 IHEARN CSCC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O ZINC000008970320 569492053 /nfs/dbraw/zinc/49/20/53/569492053.db2.gz QIFKXTLXLGJDKT-KRWDZBQOSA-N 0 0 439.562 3.855 50 30 IHEARN Fc1ccc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 ZINC000008984242 569494735 /nfs/dbraw/zinc/49/47/35/569494735.db2.gz XPKYOWPYLDRPOB-YDZHTSKRSA-N 0 0 427.871 3.690 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1 ZINC000008984880 569494780 /nfs/dbraw/zinc/49/47/80/569494780.db2.gz FFHKUVNCKXGDMN-NRFANRHFSA-N 0 0 440.927 3.559 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1OC ZINC000009046903 569498454 /nfs/dbraw/zinc/49/84/54/569498454.db2.gz TWINHJAGKNECBO-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000009120323 569503878 /nfs/dbraw/zinc/50/38/78/569503878.db2.gz SDHJGNZPSZASCA-UHFFFAOYSA-N 0 0 442.500 3.997 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3c1cnn3-c1ccccc1)CCC2 ZINC000009125769 569504700 /nfs/dbraw/zinc/50/47/00/569504700.db2.gz ZEGMUILFVXVYJC-UHFFFAOYSA-N 0 0 432.534 3.968 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccc(OC)cc2)n1CC ZINC000009127834 569505291 /nfs/dbraw/zinc/50/52/91/569505291.db2.gz YVBSBYCMUWVAJI-UHFFFAOYSA-N 0 0 443.554 3.958 50 30 IHEARN CC[C@@H](CO)n1c(SCc2ccc(C#N)cc2)nc2cc(OC)c(OC)cc2c1=O ZINC000009169917 569509253 /nfs/dbraw/zinc/50/92/53/569509253.db2.gz LDXVEMNNPXDWOF-INIZCTEOSA-N 0 0 425.510 3.521 50 30 IHEARN Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C(C)C)cc1C ZINC000009222246 569512696 /nfs/dbraw/zinc/51/26/96/569512696.db2.gz QYHMUTOQVWSJAB-XAYXJRQQSA-N 0 0 425.492 3.768 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009243561 569514915 /nfs/dbraw/zinc/51/49/15/569514915.db2.gz DJZKXPWZFKUFPM-IQMFZBJNSA-N 0 0 442.471 3.889 50 30 IHEARN COC(=O)C(C(=O)CSc1nnc(C)n1C1CCCCC1)=C1Nc2ccccc2N1 ZINC000009283887 569518965 /nfs/dbraw/zinc/51/89/65/569518965.db2.gz QNYQYTMEQINYRH-UHFFFAOYSA-N 0 0 427.530 3.675 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4ccncc4)c3ncn2n1 ZINC000009305604 569521275 /nfs/dbraw/zinc/52/12/75/569521275.db2.gz AJVCJUKERMWOSB-KKMKTNMSSA-N 0 0 441.495 3.698 50 30 IHEARN COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccccc1 ZINC000009365131 569526089 /nfs/dbraw/zinc/52/60/89/569526089.db2.gz DZWRILNVBVPKIB-UHFFFAOYSA-N 0 0 439.566 3.744 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000009380369 569527909 /nfs/dbraw/zinc/52/79/09/569527909.db2.gz FJVMUJPTPLWSEP-IFXJQAMLSA-N 0 0 429.494 3.523 50 30 IHEARN CC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009425604 569533199 /nfs/dbraw/zinc/53/31/99/569533199.db2.gz HAQONTJNJHWJSC-GIUUDRRCSA-N 0 0 427.526 3.957 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000009435379 569534853 /nfs/dbraw/zinc/53/48/53/569534853.db2.gz OLYVEDZEHQTVRG-ZHRRBRCNSA-N 0 0 447.491 3.777 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000009447999 569536091 /nfs/dbraw/zinc/53/60/91/569536091.db2.gz USAILCUYPHGING-MMCXBBQTSA-N 0 0 448.997 3.570 50 30 IHEARN C=CCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nc2sc(C)c(C)c2c1=O ZINC000009466368 569538125 /nfs/dbraw/zinc/53/81/25/569538125.db2.gz APVSJOSJFMTTIE-ZDUSSCGKSA-N 0 0 430.580 3.994 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009487084 569539725 /nfs/dbraw/zinc/53/97/25/569539725.db2.gz ZZYWQFAJLMKJLL-RXUIDFICSA-N 0 0 444.578 3.523 50 30 IHEARN COC(=O)c1ccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc1 ZINC000009494363 569540851 /nfs/dbraw/zinc/54/08/51/569540851.db2.gz NDSRJQYXYYZWNA-INIZCTEOSA-N 0 0 425.510 3.622 50 30 IHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2C1 ZINC000009639552 569555180 /nfs/dbraw/zinc/55/51/80/569555180.db2.gz LFOJKCBRPMHNBA-UHFFFAOYSA-N 0 0 426.479 3.900 50 30 IHEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(O)c4)nn32)cc(OC)c1OC ZINC000009731734 569564682 /nfs/dbraw/zinc/56/46/82/569564682.db2.gz CDOXIKNPTUTKOK-OAQYLSRUSA-N 0 0 448.479 3.699 50 30 IHEARN C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)s1 ZINC000009849139 569571302 /nfs/dbraw/zinc/57/13/02/569571302.db2.gz GYHMSRXWKHJQSB-UHFFFAOYSA-N 0 0 444.991 3.506 50 30 IHEARN N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nc1N ZINC000009949856 569574305 /nfs/dbraw/zinc/57/43/05/569574305.db2.gz GLMRAFNRYOVOOP-ZDUSSCGKSA-N 0 0 426.552 3.523 50 30 IHEARN N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCCC2 ZINC000010186992 569578534 /nfs/dbraw/zinc/57/85/34/569578534.db2.gz ZJMNBSUIAUQQRZ-OAHLLOKOSA-N 0 0 435.596 3.742 50 30 IHEARN O=C(NCCCNc1ncnc2ccc([N+](=O)[O-])cc21)[C@@H]1C[C@@H]1c1ccc(F)cc1F ZINC000328591400 569584217 /nfs/dbraw/zinc/58/42/17/569584217.db2.gz DPWDKIZMHMLQMN-HZPDHXFCSA-N 0 0 427.411 4.378 50 30 IHEARN CCOC(=O)c1sc(N=NC(C(C)=O)C(=O)Nc2cc(Cl)ccc2Cl)nc1C ZINC000008861118 569584343 /nfs/dbraw/zinc/58/43/43/569584343.db2.gz ZBLYZHXGUFMNST-XKZIYDEJSA-N 0 0 443.312 3.931 50 30 IHEARN C#CCN(Cc1ccc(C)cc1)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000057991472 518258567 /nfs/dbraw/zinc/25/85/67/518258567.db2.gz HJKPYUDZTWFAEK-UHFFFAOYSA-N 0 0 428.492 3.993 50 30 IHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O ZINC000001139989 518264505 /nfs/dbraw/zinc/26/45/05/518264505.db2.gz XVVYZPXYYBYQOZ-DEDYPNTBSA-N 0 0 436.489 3.691 50 30 IHEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 ZINC000001112065 518266566 /nfs/dbraw/zinc/26/65/66/518266566.db2.gz KUROUHHVQHXYLJ-QHCPKHFHSA-N 0 0 449.304 3.680 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1 ZINC000032772692 518731381 /nfs/dbraw/zinc/73/13/81/518731381.db2.gz TVMVEOYPCFWFAH-CMJOXMDJSA-N 0 0 440.569 3.952 50 30 IHEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1)c1nc2c(s1)CCCC2 ZINC000013004651 518740406 /nfs/dbraw/zinc/74/04/06/518740406.db2.gz IPBYXIFMZQIQCK-UHFFFAOYSA-N 0 0 433.599 3.884 50 30 IHEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)C(C)C ZINC000035808145 518746014 /nfs/dbraw/zinc/74/60/14/518746014.db2.gz GQVXXYOAJZUIHS-UHFFFAOYSA-N 0 0 428.554 3.985 50 30 IHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCC2)c1 ZINC000036618115 518820262 /nfs/dbraw/zinc/82/02/62/518820262.db2.gz QHLXWDXHNBRNBP-UHFFFAOYSA-N 0 0 434.945 3.966 50 30 IHEARN C=CCN1C(=O)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020353807 518836870 /nfs/dbraw/zinc/83/68/70/518836870.db2.gz MJPPLTYOVBIOIC-NRFANRHFSA-N 0 0 437.496 3.836 50 30 IHEARN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3cc(F)ccc3N1[C@@H]2C(=O)c1ccc(Cl)cc1 ZINC000035379699 518844698 /nfs/dbraw/zinc/84/46/98/518844698.db2.gz HUDXZHXDVGQACG-NCYKPQTJSA-N 0 0 436.870 3.733 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@H]2C1=O ZINC000013686744 518847179 /nfs/dbraw/zinc/84/71/79/518847179.db2.gz ZJOZCNSKFUTVCG-OLKYXYMISA-N 0 0 442.515 3.648 50 30 IHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(Cl)c(C)c2)CC1=O ZINC000033320902 518873305 /nfs/dbraw/zinc/87/33/05/518873305.db2.gz FQEDVRYQBJEOMU-ROUUACIJSA-N 0 0 439.943 3.940 50 30 IHEARN C=CCNC(=O)[C@H]1c2ccccc2C(=O)N(CCC)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928265 518930641 /nfs/dbraw/zinc/93/06/41/518930641.db2.gz GNOVHQVENQVMCA-FCHUYYIVSA-N 0 0 438.524 3.705 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035871960 518931141 /nfs/dbraw/zinc/93/11/41/518931141.db2.gz LVZOPFCYQKPYAT-SIKLNZKXSA-N 0 0 440.469 3.747 50 30 IHEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCC)C1=O ZINC000002325920 518965068 /nfs/dbraw/zinc/96/50/68/518965068.db2.gz PSSVQRCTTXJAEQ-SSZFMOIBSA-N 0 0 428.583 3.992 50 30 IHEARN C=CCn1c(CN(C)Cc2cc(OC)c(OC)c(OC)c2)nnc1SCC(=C)Cl ZINC000055099764 519177193 /nfs/dbraw/zinc/17/71/93/519177193.db2.gz ZLOWHGREFLWBBK-UHFFFAOYSA-N 0 0 438.981 3.967 50 30 IHEARN C=CCn1c(CN(C(=O)NC(C)(C)C)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031901 519177948 /nfs/dbraw/zinc/17/79/48/519177948.db2.gz XTGKEMHSCPVBGN-UHFFFAOYSA-N 0 0 430.574 3.516 50 30 IHEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCCN1C(=O)c2ccccc2C1=O ZINC000032943406 519186839 /nfs/dbraw/zinc/18/68/39/519186839.db2.gz CQDAIUICOJCSRY-UHFFFAOYSA-N 0 0 438.484 3.571 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCc1cc(=O)n2ccc(C)cc2n1 ZINC000023820058 519190394 /nfs/dbraw/zinc/19/03/94/519190394.db2.gz LFVIUJMMPBKWNF-UHFFFAOYSA-N 0 0 437.500 3.791 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2sccc2C1 ZINC000022006341 519191037 /nfs/dbraw/zinc/19/10/37/519191037.db2.gz SDQNVOBGPVAIMD-UHFFFAOYSA-N 0 0 444.557 3.921 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)n2)n[nH]c1=S ZINC000012779651 519194288 /nfs/dbraw/zinc/19/42/88/519194288.db2.gz BZJMZSVUQZFURG-UHFFFAOYSA-N 0 0 445.618 3.825 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NCc2ccccc2C)c1C ZINC000064813803 519269293 /nfs/dbraw/zinc/26/92/93/519269293.db2.gz JZTBFIIWPRKWOK-UHFFFAOYSA-N 0 0 441.535 3.528 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccccc2C)c1C ZINC000064813788 519269413 /nfs/dbraw/zinc/26/94/13/519269413.db2.gz BRHYVRVCWNYUNG-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NCc2ccc(C)cc2)c1C ZINC000064813801 519269540 /nfs/dbraw/zinc/26/95/40/519269540.db2.gz GLCNWXXDJFMAJI-UHFFFAOYSA-N 0 0 441.535 3.528 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cc(F)cc(F)c2)c1C ZINC000064813592 519270479 /nfs/dbraw/zinc/27/04/79/519270479.db2.gz UUAOQANGPPHPFV-UHFFFAOYSA-N 0 0 435.434 3.512 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)cc1 ZINC000011878971 519330620 /nfs/dbraw/zinc/33/06/20/519330620.db2.gz CSLORBHVYQNEKA-RUZDIDTESA-N 0 0 427.491 3.545 50 30 IHEARN CC(=O)C1=C(OC(=O)Cc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000015669405 519369715 /nfs/dbraw/zinc/36/97/15/519369715.db2.gz GKMRRBWBANVOPH-UHFFFAOYSA-N 0 0 447.512 3.935 50 30 IHEARN CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1 ZINC000002638839 519732077 /nfs/dbraw/zinc/73/20/77/519732077.db2.gz IPAVKGOGHHBRHQ-OAQYLSRUSA-N 0 0 449.536 3.981 50 30 IHEARN CC(C)OCc1c2ccccc2oc1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000003326309 519774852 /nfs/dbraw/zinc/77/48/52/519774852.db2.gz SYVXHTLNCFMHAM-UHFFFAOYSA-N 0 0 431.448 3.948 50 30 IHEARN CCCCCCCNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O ZINC000070712098 520054200 /nfs/dbraw/zinc/05/42/00/520054200.db2.gz DDQJJZBLUMYJTN-NRFANRHFSA-N 0 0 442.560 3.506 50 30 biogenic IHEARN CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=Cc2cc(O)c(O)c(OC)c2)cc1 ZINC000043191054 520248529 /nfs/dbraw/zinc/24/85/29/520248529.db2.gz IZGHIXAWVBZIFM-ZVHZXABRSA-N 0 0 438.484 3.872 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036258373 520537291 /nfs/dbraw/zinc/53/72/91/520537291.db2.gz JSWQRCVSQYOFPH-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036258379 520537357 /nfs/dbraw/zinc/53/73/57/520537357.db2.gz PPXKYJXZOAYQIJ-VCHYOVAHSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(CCOC)C1=O ZINC000014009048 520807487 /nfs/dbraw/zinc/80/74/87/520807487.db2.gz QWFSMYYEXRHBHV-MONBMGCGSA-N 0 0 440.521 3.879 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203853 520823793 /nfs/dbraw/zinc/82/37/93/520823793.db2.gz VSLUNCLOYSJTRX-LAUBAEHRSA-N 0 0 440.496 3.921 50 30 IHEARN CCN(CC)c1nc(N=NCc2cccc([N+](=O)[O-])c2OC)nc(Nc2ccccc2)n1 ZINC000021964442 520928043 /nfs/dbraw/zinc/92/80/43/520928043.db2.gz MWNLNLNTUGQRJK-HYARGMPZSA-N 0 0 436.476 3.824 50 30 IHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017268829 522276824 /nfs/dbraw/zinc/27/68/24/522276824.db2.gz HVRNRWYWGVMDRO-PIGZYNQJSA-N 0 0 427.526 3.939 50 30 IHEARN COc1cc(OC)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc1OC ZINC000065164975 522832966 /nfs/dbraw/zinc/83/29/66/522832966.db2.gz IHIDKDCLVFGBTP-GOSISDBHSA-N 0 0 430.530 3.684 50 30 IHEARN COc1cc(OC)c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc1OC ZINC000065164973 522834909 /nfs/dbraw/zinc/83/49/09/522834909.db2.gz IHIDKDCLVFGBTP-SFHVURJKSA-N 0 0 430.530 3.684 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000013471099 522897647 /nfs/dbraw/zinc/89/76/47/522897647.db2.gz QYYFJCSVYHKMBF-BVSLBCMMSA-N 0 0 444.487 3.992 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000013471098 522898052 /nfs/dbraw/zinc/89/80/52/522898052.db2.gz QYYFJCSVYHKMBF-NNWRFLSQSA-N 0 0 444.487 3.992 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000013568534 522921329 /nfs/dbraw/zinc/92/13/29/522921329.db2.gz BOLDKMSZXOZZNR-WMLDXEAASA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)cc4)CC3)o2)cc1 ZINC000012418709 523409339 /nfs/dbraw/zinc/40/93/39/523409339.db2.gz YPCCAFFCMHJILL-LFYBBSHMSA-N 0 0 444.491 3.696 50 30 IHEARN COc1ccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1COc1ccccn1 ZINC000009161080 523458058 /nfs/dbraw/zinc/45/80/58/523458058.db2.gz DZSXYVPJZVIPGF-KVSWJAHQSA-N 0 0 443.438 3.882 50 30 IHEARN COCCCn1cc(C(=O)c2cc(OC)ccc2OCc2ccccc2)cc(C#N)c1=O ZINC000021326366 523501873 /nfs/dbraw/zinc/50/18/73/523501873.db2.gz DDFYWRAMUYNJGA-UHFFFAOYSA-N 0 0 432.476 3.575 50 30 IHEARN CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000012856260 523625369 /nfs/dbraw/zinc/62/53/69/523625369.db2.gz KIMCLMDOCILTKI-LJQANCHMSA-N 0 0 443.594 3.556 50 30 IHEARN COc1ccc(C2=NNC(=NNC(=S)NC(=O)c3ccccc3)c3ccccc3C2)cc1 ZINC000040544946 523877960 /nfs/dbraw/zinc/87/79/60/523877960.db2.gz MTCMZANPOLFMIH-UHFFFAOYSA-N 0 0 443.532 3.623 50 30 IHEARN COc1ccc(CCc2nnc(NC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)[nH]2)cc1 ZINC000095480032 523984795 /nfs/dbraw/zinc/98/47/95/523984795.db2.gz VDSLEYRYTSSXFZ-NRFANRHFSA-N 0 0 433.512 3.867 50 30 IHEARN CCc1ccc([C@H](C)NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1 ZINC000013063200 524043777 /nfs/dbraw/zinc/04/37/77/524043777.db2.gz WWRXYBGTZSFJMN-XLFQKYORSA-N 0 0 438.549 3.735 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000013736398 524192915 /nfs/dbraw/zinc/19/29/15/524192915.db2.gz COOJQRLPBYEGNV-IBGZPJMESA-N 0 0 441.871 3.807 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(C)cc3)CC2)o1 ZINC000021799674 524319586 /nfs/dbraw/zinc/31/95/86/524319586.db2.gz IZKMSWLEFXXQIV-VAWYXSNFSA-N 0 0 428.492 3.996 50 30 IHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)cc1OC ZINC000032973809 524377401 /nfs/dbraw/zinc/37/74/01/524377401.db2.gz QRVSTTMWHDGECA-UHFFFAOYSA-N 0 0 449.555 3.803 50 30 IHEARN Cc1ccc(NC(=O)[C@H]2CCCN(CC(=O)c3cn(CCC#N)c4ccccc34)C2)nc1 ZINC000072308198 525221292 /nfs/dbraw/zinc/22/12/92/525221292.db2.gz YCTKOZITFUANDG-IBGZPJMESA-N 0 0 429.524 3.792 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C)cc3)C2)cc1OC ZINC000018198943 525232346 /nfs/dbraw/zinc/23/23/46/525232346.db2.gz BKJLHNRCFCPSJY-AOMKIAJQSA-N 0 0 431.496 3.602 50 30 IHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321659 525269656 /nfs/dbraw/zinc/26/96/56/525269656.db2.gz XGFQSSPXBYORQZ-VOJFVSQTSA-N 0 0 438.440 3.668 50 30 IHEARN Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 ZINC000021799505 525279166 /nfs/dbraw/zinc/27/91/66/525279166.db2.gz BBCQUXOUEVXXFJ-VAWYXSNFSA-N 0 0 428.492 3.753 50 30 IHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000012698687 525921499 /nfs/dbraw/zinc/92/14/99/525921499.db2.gz XVSMKRPQIICSQZ-QGZVFWFLSA-N 0 0 427.526 3.529 50 30 IHEARN Cc1c2cccc(F)c2oc1C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000040134768 525973502 /nfs/dbraw/zinc/97/35/02/525973502.db2.gz CMKIXCUBUFULFT-HKOYGPOVSA-N 0 0 429.473 3.945 50 30 IHEARN Cc1c2cccc(F)c2oc1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000102787571 525974424 /nfs/dbraw/zinc/97/44/24/525974424.db2.gz CMKIXCUBUFULFT-MOHJPFBDSA-N 0 0 429.473 3.945 50 30 IHEARN Cc1cc(=O)[nH]c(NN=C2c3ccccc3N(Cc3ccc(Cl)cc3Cl)C2=O)n1 ZINC000020615720 526119855 /nfs/dbraw/zinc/11/98/55/526119855.db2.gz QYTOQHHWVWWULV-XIEYBQDHSA-N 0 0 428.279 3.748 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000009455375 526268856 /nfs/dbraw/zinc/26/88/56/526268856.db2.gz JUCRMYBPINBCGU-JOCHJYFZSA-N 0 0 428.444 3.631 50 30 IHEARN N#CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000113481042 526428278 /nfs/dbraw/zinc/42/82/78/526428278.db2.gz AVZFUYQNJOTLLJ-OAHLLOKOSA-N 0 0 429.299 3.763 50 30 IHEARN N#CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 ZINC000008965866 526463303 /nfs/dbraw/zinc/46/33/03/526463303.db2.gz QWYUNQXCSAETLG-UHFFFAOYSA-N 0 0 439.566 3.725 50 30 IHEARN N#C[C@H](C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl ZINC000059369227 526506924 /nfs/dbraw/zinc/50/69/24/526506924.db2.gz IGQDRKNHBCKABB-NSHDSACASA-N 0 0 436.737 3.733 50 30 IHEARN N#Cc1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)c2c1CCCC2 ZINC000020572870 526530475 /nfs/dbraw/zinc/53/04/75/526530475.db2.gz SWSYVTHNTLALIH-UHFFFAOYSA-N 0 0 438.509 3.552 50 30 IHEARN Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035392806 526620353 /nfs/dbraw/zinc/62/03/53/526620353.db2.gz CIWLYKRKBTWQEI-UHFFFAOYSA-N 0 0 446.579 3.903 50 30 IHEARN N#Cc1cccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000012795808 526722040 /nfs/dbraw/zinc/72/20/40/526722040.db2.gz SGADSNYOSRLMPE-GOSISDBHSA-N 0 0 448.342 3.503 50 30 IHEARN Cc1oc(C(=O)NCCCNC(=O)C=Cc2ccccc2)cc1S(=O)(=O)N1CCCC1 ZINC000328589363 526754533 /nfs/dbraw/zinc/75/45/33/526754533.db2.gz NQAYMLGRXAUNJH-ZHACJKMWSA-N 0 0 445.541 3.737 50 30 IHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccn1 ZINC000021721978 526827465 /nfs/dbraw/zinc/82/74/65/526827465.db2.gz VSHASMHWNNLQQW-RUZDIDTESA-N 0 0 428.492 3.971 50 30 IHEARN NC(=O)C(=NOC(=O)c1ccccc1)c1nc(-c2ccc(Br)cc2)cs1 ZINC000254912209 526845674 /nfs/dbraw/zinc/84/56/74/526845674.db2.gz RQDAHFVVHLTQAI-UHFFFAOYSA-N 0 0 430.283 3.619 50 30 IHEARN O=S(=O)(N=C1CCCN1)c1cccc(Nc2nc(C(F)(F)F)nc3ccccc32)c1 ZINC000012534451 527161276 /nfs/dbraw/zinc/16/12/76/527161276.db2.gz UVFBLQUPGNHKRE-UHFFFAOYSA-N 0 0 435.431 3.863 50 30 IHEARN O=C(Cc1csc(-c2ccsc2)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035399841 527335261 /nfs/dbraw/zinc/33/52/61/527335261.db2.gz UZWQUNWRBPCBIL-UHFFFAOYSA-N 0 0 446.579 3.523 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(OCc2ccccc2)c1 ZINC000035362467 527371235 /nfs/dbraw/zinc/37/12/35/527371235.db2.gz IPDDPYZIBQCJCV-UHFFFAOYSA-N 0 0 449.532 3.989 50 30 IHEARN O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCCC1 ZINC000056949824 527478586 /nfs/dbraw/zinc/47/85/86/527478586.db2.gz FZERAOSXSUTEKE-UHFFFAOYSA-N 0 0 443.519 3.769 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000000662219 555527099 /nfs/dbraw/zinc/52/70/99/555527099.db2.gz AMAYHHYQYKBRFH-PJXFJRINSA-N 0 0 429.473 3.593 50 30 IHEARN COc1ccc([C@@H]2c3c(N)nc(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000702469 555543396 /nfs/dbraw/zinc/54/33/96/555543396.db2.gz ZMOOEYPNPQREIY-INIZCTEOSA-N 0 0 426.542 3.999 50 30 IHEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SCC(C)=O)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001035431 555607862 /nfs/dbraw/zinc/60/78/62/555607862.db2.gz XRPWJNQFSCZTLM-KRWDZBQOSA-N 0 0 439.537 3.660 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3OC)OCO4)C(=O)N2C)cc1 ZINC000001127399 555641933 /nfs/dbraw/zinc/64/19/33/555641933.db2.gz YLXJLZWIRCUKCR-AICPIJHFSA-N 0 0 440.477 3.834 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc(OC)c1OC ZINC000001178866 555670780 /nfs/dbraw/zinc/67/07/80/555670780.db2.gz YTVJXEGWHUQFTE-AWQFTUOYSA-N 0 0 433.313 3.640 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203846 555679661 /nfs/dbraw/zinc/67/96/61/555679661.db2.gz VSLUNCLOYSJTRX-DYESRHJHSA-N 0 0 440.496 3.921 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001213230 555682745 /nfs/dbraw/zinc/68/27/45/555682745.db2.gz XKHALFCTYDREBZ-JLTOFOAXSA-N 0 0 446.887 3.938 50 30 IHEARN CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000001461045 555700506 /nfs/dbraw/zinc/70/05/06/555700506.db2.gz FJJFLTUHASQRSS-UQIDSAAFSA-N 0 0 441.524 3.650 50 30 IHEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000002758210 555811835 /nfs/dbraw/zinc/81/18/35/555811835.db2.gz RXZYSMCJWAVVCO-JOCHJYFZSA-N 0 0 437.492 3.729 50 30 IHEARN CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 ZINC000004215351 555976688 /nfs/dbraw/zinc/97/66/88/555976688.db2.gz SCULJPGYOQQXTK-OLRINKBESA-N 0 0 442.552 3.800 50 30 biogenic,in-vitro IHEARN COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccco3)c(=O)n21 ZINC000006237864 556081656 /nfs/dbraw/zinc/08/16/56/556081656.db2.gz MANTVZJKFXTYTI-PGGUJSHWSA-N 0 0 444.512 3.579 50 30 IHEARN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008396720 556163601 /nfs/dbraw/zinc/16/36/01/556163601.db2.gz AJZKSELTLQEITL-UHFFFAOYSA-N 0 0 429.151 3.910 50 30 IHEARN CCOC1(OCC)[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC ZINC000008445514 556179838 /nfs/dbraw/zinc/17/98/38/556179838.db2.gz CNNIWWDRCRKZFB-RNUYOQPASA-N 0 0 429.473 3.810 50 30 IHEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000008743831 556208166 /nfs/dbraw/zinc/20/81/66/556208166.db2.gz YZHDIHROSSVJNH-JOCHJYFZSA-N 0 0 428.444 3.631 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009334477 556282998 /nfs/dbraw/zinc/28/29/98/556282998.db2.gz KADYCYCAUPMXSV-SFHVURJKSA-N 0 0 430.844 3.863 50 30 IHEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354147 556284651 /nfs/dbraw/zinc/28/46/51/556284651.db2.gz LAVGSSHCOMIADB-OYHNWAKOSA-N 0 0 437.492 3.633 50 30 IHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000032759869 556320222 /nfs/dbraw/zinc/32/02/22/556320222.db2.gz XBCIAJONGRFNTQ-UHFFFAOYSA-N 0 0 447.505 3.709 50 30 IHEARN C=C(C)COC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2OC)CC1 ZINC000032860260 556447084 /nfs/dbraw/zinc/44/70/84/556447084.db2.gz HDYWMBSROQZIOB-UHFFFAOYSA-N 0 0 429.538 3.537 50 30 IHEARN N#Cc1c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cn2ccccc12 ZINC000032898773 556516887 /nfs/dbraw/zinc/51/68/87/556516887.db2.gz YVGWNDVRZWNDHX-UHFFFAOYSA-N 0 0 443.912 3.606 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000015837155 556556150 /nfs/dbraw/zinc/55/61/50/556556150.db2.gz SOXGLHRVEKFJKA-CMJOXMDJSA-N 0 0 442.471 3.889 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000033671680 556566740 /nfs/dbraw/zinc/56/67/40/556566740.db2.gz BPOSQZXVLJVTMY-DHXFQYHUSA-N 0 0 441.524 3.650 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(F)cc2)cc1OC ZINC000032972381 556590549 /nfs/dbraw/zinc/59/05/49/556590549.db2.gz RWCWDHHPPWJSAZ-UHFFFAOYSA-N 0 0 439.491 3.591 50 30 IHEARN COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c(OC)c1 ZINC000016213613 556591120 /nfs/dbraw/zinc/59/11/20/556591120.db2.gz JPPRAYGRYDROSC-NHSRLQQBSA-N 0 0 438.483 3.930 50 30 IHEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)c(C)n1 ZINC000032973100 556593158 /nfs/dbraw/zinc/59/31/58/556593158.db2.gz KEMNAZJSCMGQCL-UHFFFAOYSA-N 0 0 433.512 3.771 50 30 IHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cccc(C(=O)OC)c2)c1C ZINC000032973350 556593868 /nfs/dbraw/zinc/59/38/68/556593868.db2.gz ADHPJMGDTWGPJI-UHFFFAOYSA-N 0 0 447.539 3.747 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2)cc1 ZINC000016700805 556629811 /nfs/dbraw/zinc/62/98/11/556629811.db2.gz HVCJFMIPLCWDGS-NRFANRHFSA-N 0 0 425.481 3.709 50 30 IHEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S ZINC000033757425 556630784 /nfs/dbraw/zinc/63/07/84/556630784.db2.gz OUMOVKGKKKARCN-QCUKBLKESA-N 0 0 444.626 3.946 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000100610319 556631015 /nfs/dbraw/zinc/63/10/15/556631015.db2.gz BFXIJQULXBQDTO-HOGKFDNTSA-N 0 0 446.434 3.614 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(O)cc2)cc1F ZINC000016736502 556633665 /nfs/dbraw/zinc/63/36/65/556633665.db2.gz JWXUTTASIZURHO-NRFANRHFSA-N 0 0 434.423 3.713 50 30 IHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1Cl ZINC000016742381 556636282 /nfs/dbraw/zinc/63/62/82/556636282.db2.gz UWMJDQLBFCVKBF-IBGZPJMESA-N 0 0 431.872 3.669 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000016807806 556644764 /nfs/dbraw/zinc/64/47/64/556644764.db2.gz VDZOGMQZFIKJQK-HXPMCKFVSA-N 0 0 434.473 3.955 50 30 IHEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000017113596 556668100 /nfs/dbraw/zinc/66/81/00/556668100.db2.gz GXAZUSYIOLDBHT-KRWDZBQOSA-N 0 0 427.526 3.852 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000019209008 556708220 /nfs/dbraw/zinc/70/82/20/556708220.db2.gz BJCGBGZBKSPAEL-HSZRJFAPSA-N 0 0 434.536 3.604 50 30 IHEARN C=CCn1c(-c2ccccc2OC)nn(CN2CCN(C(=O)c3ccccc3)CC2)c1=S ZINC000033034040 556715214 /nfs/dbraw/zinc/71/52/14/556715214.db2.gz GHKGCNQQVVRJCQ-UHFFFAOYSA-N 0 0 449.580 3.691 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)s1 ZINC000013731858 556720877 /nfs/dbraw/zinc/72/08/77/556720877.db2.gz XPNXECSHWWRDIE-SFHVURJKSA-N 0 0 440.500 3.764 50 30 IHEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000034377603 556825425 /nfs/dbraw/zinc/82/54/25/556825425.db2.gz OGRCFGATKKZOSV-HNEYUBDGSA-N 0 0 430.599 3.555 50 30 IHEARN N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(cc(F)cc3F)s2)cc1 ZINC000022997759 556838534 /nfs/dbraw/zinc/83/85/34/556838534.db2.gz PQRQPGOYUGEGFY-UHFFFAOYSA-N 0 0 442.491 3.815 50 30 IHEARN N#Cc1cc(NC(=O)NCc2nccn2CCCc2ccccc2)ncc1Br ZINC000097164570 556994646 /nfs/dbraw/zinc/99/46/46/556994646.db2.gz ZMTCOFZCEKQEAV-UHFFFAOYSA-N 0 0 439.317 3.867 50 30 IHEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000046021778 557021377 /nfs/dbraw/zinc/02/13/77/557021377.db2.gz UQNPARSVWRCNNM-NRFANRHFSA-N 0 0 442.947 3.807 50 30 IHEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2C)cc(OC)c1OC ZINC000046127224 557038742 /nfs/dbraw/zinc/03/87/42/557038742.db2.gz BMYHAQQAWWBZQY-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cc(F)cc(F)c2)c1 ZINC000046128724 557039254 /nfs/dbraw/zinc/03/92/54/557039254.db2.gz YEGKJCSNNKTOHG-UHFFFAOYSA-N 0 0 426.423 3.775 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046130212 557039901 /nfs/dbraw/zinc/03/99/01/557039901.db2.gz KDDAJLNOSABQDR-IBGZPJMESA-N 0 0 429.904 3.894 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)cc(C)c2)cc(OC)c1OC ZINC000046131583 557040074 /nfs/dbraw/zinc/04/00/74/557040074.db2.gz RBEPQEOFUQRTDG-IBGZPJMESA-N 0 0 441.528 3.706 50 30 IHEARN Cc1ccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)cc1C ZINC000046133784 557040376 /nfs/dbraw/zinc/04/03/76/557040376.db2.gz UJAMDQDBQJBLOI-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN CCc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCOCC1 ZINC000046134415 557040925 /nfs/dbraw/zinc/04/09/25/557040925.db2.gz NUFXSWRQNHLIDJ-UHFFFAOYSA-N 0 0 448.489 3.798 50 30 IHEARN CC(C)c1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCN2CCOCC2)c1 ZINC000046140728 557041854 /nfs/dbraw/zinc/04/18/54/557041854.db2.gz GKHQVLUCTYIPJA-UHFFFAOYSA-N 0 0 430.499 3.618 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Cl)cc2C)cc1 ZINC000046140691 557041878 /nfs/dbraw/zinc/04/18/78/557041878.db2.gz BCWCHQXROCPPSG-UHFFFAOYSA-N 0 0 444.963 3.577 50 30 IHEARN N#Cc1ccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccc(Cl)c4)n[nH]3)CC2)cc1 ZINC000049406814 557102289 /nfs/dbraw/zinc/10/22/89/557102289.db2.gz AROLSVUIRQHZPW-UHFFFAOYSA-N 0 0 433.899 3.636 50 30 IHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(Cl)c(C)c2)CC1=O ZINC000033320904 557104446 /nfs/dbraw/zinc/10/44/46/557104446.db2.gz FQEDVRYQBJEOMU-MSOLQXFVSA-N 0 0 439.943 3.940 50 30 IHEARN CN1CCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)CC1 ZINC000033324483 557106369 /nfs/dbraw/zinc/10/63/69/557106369.db2.gz UMLNFFSUTZRITF-UHFFFAOYSA-N 0 0 443.301 3.900 50 30 IHEARN N#C[C@@]1([C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000585152447 557113051 /nfs/dbraw/zinc/11/30/51/557113051.db2.gz FXQIMPSDJGMJQX-MZNJEOGPSA-N 0 0 430.464 3.546 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008919419 557126521 /nfs/dbraw/zinc/12/65/21/557126521.db2.gz IQEXHUFDGWKQLO-HXUWFJFHSA-N 0 0 434.404 3.975 50 30 IHEARN N#Cc1cnn2c1ncc1c(C=CNc3ccc(I)cc3)nccc12 ZINC000100919135 557201997 /nfs/dbraw/zinc/20/19/97/557201997.db2.gz DNNHQNHVMGNVSF-FNORWQNLSA-N 0 0 438.232 3.837 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973729 557206752 /nfs/dbraw/zinc/20/67/52/557206752.db2.gz AMKRMMSOBHCYPD-YISMEOAQSA-N 0 0 433.530 3.573 50 30 IHEARN Cc1cc2oc(=O)cc(COC(=O)C3CCN(/C=C/C(=O)C(F)(F)F)CC3)c2cc1C ZINC000011345774 557228474 /nfs/dbraw/zinc/22/84/74/557228474.db2.gz KWUZXKARSXZNLC-VMPITWQZSA-N 0 0 437.414 3.810 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(N(C)C)cc3)C2)cc1OC ZINC000018200914 557249436 /nfs/dbraw/zinc/24/94/36/557249436.db2.gz GLOLKAKEVAKXBQ-BXKMTCNYSA-N 0 0 445.523 3.777 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3[N+](=O)[O-])C2)cc1OC ZINC000018198078 557250008 /nfs/dbraw/zinc/25/00/08/557250008.db2.gz XZWSGQQLDKUBCW-FPTDNZKUSA-N 0 0 447.451 3.619 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000101287941 557268225 /nfs/dbraw/zinc/26/82/25/557268225.db2.gz SRHJQMSPAHQLST-AYWGPLOBSA-N 0 0 443.503 3.960 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1cccs1 ZINC000002860416 557312818 /nfs/dbraw/zinc/31/28/18/557312818.db2.gz JTUYSFQFRHQHMU-GFCCVEGCSA-N 0 0 448.599 3.512 50 30 IHEARN C[C@H](C#N)CN(C)C(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1 ZINC000032928120 557318522 /nfs/dbraw/zinc/31/85/22/557318522.db2.gz FICXCUVOTGSLIT-CQSZACIVSA-N 0 0 430.302 3.698 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102402534 557323155 /nfs/dbraw/zinc/32/31/55/557323155.db2.gz JASNSZBHCLGNMM-HOGKFDNTSA-N 0 0 447.539 3.858 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102516682 557350725 /nfs/dbraw/zinc/35/07/25/557350725.db2.gz KXUGDTGTXVEIHZ-SBXHHDGASA-N 0 0 448.563 3.872 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102583949 557355421 /nfs/dbraw/zinc/35/54/21/557355421.db2.gz PYJHQYYSXJRMMD-NHFXJNLRSA-N 0 0 434.404 3.818 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102588930 557356422 /nfs/dbraw/zinc/35/64/22/557356422.db2.gz UCOOIRUBDYPYSI-GHNGSUTGSA-N 0 0 425.397 3.725 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102609879 557361031 /nfs/dbraw/zinc/36/10/31/557361031.db2.gz OMSCTIGRMAPILS-YDJIHCHBSA-N 0 0 434.404 3.818 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)s1 ZINC000102741644 557376280 /nfs/dbraw/zinc/37/62/80/557376280.db2.gz VJAWXJGKSSLEBP-UYTDBDHRSA-N 0 0 428.539 3.530 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1F ZINC000102742053 557376407 /nfs/dbraw/zinc/37/64/07/557376407.db2.gz IIJVUBULLBAJCG-JBCNATCCSA-N 0 0 436.414 3.990 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102798923 557389353 /nfs/dbraw/zinc/38/93/53/557389353.db2.gz AZESUJOLMNYFNN-UDOZCRMJSA-N 0 0 427.884 3.949 50 30 IHEARN N#Cc1nc(=O)n(-c2ccc(OC(F)(F)F)cc2)c(N)c1N=CC=Cc1ccccc1 ZINC000100408989 557402116 /nfs/dbraw/zinc/40/21/16/557402116.db2.gz FGYJZBOFEPRYQG-XNFGRGBLSA-N 0 0 425.370 3.831 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102894122 557406033 /nfs/dbraw/zinc/40/60/33/557406033.db2.gz ZIFWHNJDEUOIMJ-AYWGPLOBSA-N 0 0 443.455 3.785 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000102883115 557408848 /nfs/dbraw/zinc/40/88/48/557408848.db2.gz KFNLQZYDVSAHIT-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102885333 557409453 /nfs/dbraw/zinc/40/94/53/557409453.db2.gz NXPXXPYWZJRFKU-NHFXJNLRSA-N 0 0 432.432 3.704 50 30 IHEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S ZINC000102906006 557411617 /nfs/dbraw/zinc/41/16/17/557411617.db2.gz GSDJQINXTZSPLA-SFQUDFHCSA-N 0 0 430.599 3.557 50 30 IHEARN COC(=O)[C@H]1C(=O)C(=C(C)NN=c2[nH]c3ccccc3c3ccccc32)C(=O)CC1(C)C ZINC000103694586 557440887 /nfs/dbraw/zinc/44/08/87/557440887.db2.gz OPCJWNHKJFKZHZ-OKPNHQCWSA-N 0 0 431.492 3.936 50 30 IHEARN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000103709090 557441200 /nfs/dbraw/zinc/44/12/00/557441200.db2.gz AMWJIZNDVJYGCZ-MPIQAULUSA-N 0 0 443.594 3.996 50 30 IHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1 ZINC000104308346 557454048 /nfs/dbraw/zinc/45/40/48/557454048.db2.gz QNXZEMQOVLYZKO-CLCOLTQESA-N 0 0 449.960 3.949 50 30 IHEARN CCOC(=O)c1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)c(F)c2)cc1 ZINC000045939831 557548692 /nfs/dbraw/zinc/54/86/92/557548692.db2.gz MUQAFNMSHUTUKF-UHFFFAOYSA-N 0 0 438.434 3.744 50 30 IHEARN C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000003004101 557662330 /nfs/dbraw/zinc/66/23/30/557662330.db2.gz MUVRTZFHOPRHJF-UHFFFAOYSA-N 0 0 427.353 3.529 50 30 IHEARN C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 ZINC000003004981 557672117 /nfs/dbraw/zinc/67/21/17/557672117.db2.gz MXLMVZLJPLHNDL-UHFFFAOYSA-N 0 0 427.353 3.795 50 30 IHEARN COc1cc(NC(=O)c2cn(CCCC#N)c3ccccc23)ccc1NS(C)(=O)=O ZINC000225520899 557734932 /nfs/dbraw/zinc/73/49/32/557734932.db2.gz JQLMLYVLFQWXNQ-UHFFFAOYSA-N 0 0 426.498 3.577 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(F)c1 ZINC000239412574 557844543 /nfs/dbraw/zinc/84/45/43/557844543.db2.gz SWNBIJGPZMNYEY-YIILKADPSA-N 0 0 441.499 3.925 50 30 IHEARN CCCCCCCCC(=O)N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl ZINC000008828585 562964536 /nfs/dbraw/zinc/96/45/36/562964536.db2.gz MSFAMSHQKFJAOQ-AWEZNQCLSA-N 0 0 432.845 3.756 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009313222 562969222 /nfs/dbraw/zinc/96/92/22/562969222.db2.gz CCNWCGITTWNQAW-QHCPKHFHSA-N 0 0 442.471 3.940 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009540809 562973128 /nfs/dbraw/zinc/97/31/28/562973128.db2.gz OCAPOSCPMFRKID-JOCHJYFZSA-N 0 0 446.434 3.770 50 30 IHEARN Cc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3O)nc(N3CCOCC3)n2)cc1 ZINC000015133351 568663780 /nfs/dbraw/zinc/66/37/80/568663780.db2.gz BHSCLEZCJBZDNA-YDZHTSKRSA-N 0 0 439.907 3.565 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O ZINC000003396159 568748576 /nfs/dbraw/zinc/74/85/76/568748576.db2.gz WJFOABBSABDAGU-UHFFFAOYSA-N 0 0 429.523 3.666 50 30 IHEARN C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158057 568750928 /nfs/dbraw/zinc/75/09/28/568750928.db2.gz LUFDBFJULSUKBP-WTLGXRCQSA-N 0 0 438.596 3.654 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000001386742 568784628 /nfs/dbraw/zinc/78/46/28/568784628.db2.gz IEEUZSVOEVZJAU-NJDAHSKKSA-N 0 0 448.450 3.823 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)cc1F ZINC000016731203 568792527 /nfs/dbraw/zinc/79/25/27/568792527.db2.gz JXHVVESUJMJCJQ-OAQYLSRUSA-N 0 0 434.423 3.713 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1 ZINC000015670322 568802283 /nfs/dbraw/zinc/80/22/83/568802283.db2.gz KNBGSLJIAOBIOS-FQEVSTJZSA-N 0 0 436.475 3.519 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1 ZINC000006058720 568805675 /nfs/dbraw/zinc/80/56/75/568805675.db2.gz YFNYACGBWPMCSO-FMIVXFBMSA-N 0 0 447.607 3.637 50 30 IHEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000008855112 568816846 /nfs/dbraw/zinc/81/68/46/568816846.db2.gz NKJYSUYUXPFCBV-UHFFFAOYSA-N 0 0 433.508 3.604 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 ZINC000009497385 568818887 /nfs/dbraw/zinc/81/88/87/568818887.db2.gz IFEFRMKGJUFXLM-UHFFFAOYSA-N 0 0 438.509 3.642 50 30 IHEARN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br ZINC000009846150 568819484 /nfs/dbraw/zinc/81/94/84/568819484.db2.gz BIIOLCRNFVQJED-GZTJUZNOSA-N 0 0 429.245 3.693 50 30 IHEARN C=CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2cc(Br)ccc21 ZINC000001782533 568834166 /nfs/dbraw/zinc/83/41/66/568834166.db2.gz FCJQAUHEUISANT-NXVVXOECSA-N 0 0 432.343 3.808 50 30 IHEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015786587 568836225 /nfs/dbraw/zinc/83/62/25/568836225.db2.gz IPLLLAIQNHEHSJ-UHFFFAOYSA-N 0 0 430.936 3.665 50 30 IHEARN Cc1ccc(S(=O)(=O)N(C(=N)Nc2nc(C)cc(C)n2)c2ccccc2Cl)cc1 ZINC000006171059 568850863 /nfs/dbraw/zinc/85/08/63/568850863.db2.gz UWNYHPMUDDWUSH-UHFFFAOYSA-N 0 0 429.933 3.897 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OCC)nnc1-c1ccncc1 ZINC000019638684 568854656 /nfs/dbraw/zinc/85/46/56/568854656.db2.gz KJCGNTIBEMTFTC-UHFFFAOYSA-N 0 0 443.554 3.804 50 30 IHEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020168868 568855780 /nfs/dbraw/zinc/85/57/80/568855780.db2.gz BAYIVPVSGGMBIO-FQEVSTJZSA-N 0 0 435.480 3.524 50 30 IHEARN C=CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000030028827 568865814 /nfs/dbraw/zinc/86/58/14/568865814.db2.gz QPZIBOBLJZDFJK-INIZCTEOSA-N 0 0 444.582 3.930 50 30 IHEARN CCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)C[C@@H]1COc2ccccc2O1 ZINC000013010364 568899958 /nfs/dbraw/zinc/89/99/58/568899958.db2.gz UFLHDQVJOFMCTF-MRXNPFEDSA-N 0 0 425.554 3.989 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000006601830 568936357 /nfs/dbraw/zinc/93/63/57/568936357.db2.gz MTGJGVHFJKMGJZ-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169679213 568990832 /nfs/dbraw/zinc/99/08/32/568990832.db2.gz LVZOPFCYQKPYAT-KNQAVFIVSA-N 0 0 440.469 3.747 50 30 IHEARN C=CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000169679664 568991018 /nfs/dbraw/zinc/99/10/18/568991018.db2.gz YBBZWKMKJLGMEF-IRLDBZIGSA-N 0 0 444.959 3.907 50 30 IHEARN N#Cc1ccc(S(=O)(=O)N2CCC(c3noc(-c4ccc(Cl)cc4)n3)CC2)cc1 ZINC000065111979 569107963 /nfs/dbraw/zinc/10/79/63/569107963.db2.gz ROCOFDYTHZEJGJ-UHFFFAOYSA-N 0 0 428.901 3.830 50 30 IHEARN N#Cc1c(N)sc2c1CCN(CC(=O)NCc1ccc(-c3ccc(Cl)cc3)o1)C2 ZINC000089793820 569164111 /nfs/dbraw/zinc/16/41/11/569164111.db2.gz AYFAZAJNEJSHSQ-UHFFFAOYSA-N 0 0 426.929 3.790 50 30 IHEARN C=C(C)Cn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCC(OCCCOC)CC1 ZINC000252485782 569186611 /nfs/dbraw/zinc/18/66/11/569186611.db2.gz HEBKPSAMQSGSNI-UHFFFAOYSA-N 0 0 436.560 3.729 50 30 IHEARN CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191889 569190658 /nfs/dbraw/zinc/19/06/58/569190658.db2.gz XFJHEMDMGIKTPT-BMLIUANNSA-N 0 0 433.452 3.724 50 30 IHEARN CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000252613744 569197440 /nfs/dbraw/zinc/19/74/40/569197440.db2.gz JDPCIBBAUGXNEA-QGZVFWFLSA-N 0 0 429.473 3.593 50 30 IHEARN CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000252632392 569204818 /nfs/dbraw/zinc/20/48/18/569204818.db2.gz VSMGNGNQUYJJLG-UHFFFAOYSA-N 0 0 433.489 3.609 50 30 IHEARN COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc(OC)c1OC ZINC000002249842 569214848 /nfs/dbraw/zinc/21/48/48/569214848.db2.gz NNKJCFAJJYAGCW-LLVKDONJSA-N 0 0 445.566 3.897 50 30 IHEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000002257599 569215326 /nfs/dbraw/zinc/21/53/26/569215326.db2.gz CBGBJOOUFMNPQB-JFLMPSFJSA-N 0 0 430.512 3.978 50 30 IHEARN C=C[C@]1(COCc2ccccc2)O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OCc1ccccc1 ZINC000584884017 569266700 /nfs/dbraw/zinc/26/67/00/569266700.db2.gz ASKJAQWLLAHJKD-WSOYEBOPSA-N 0 0 440.492 3.565 50 30 IHEARN CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32/C=N/O)OCCO6)OCCO1 ZINC000253499810 569283311 /nfs/dbraw/zinc/28/33/11/569283311.db2.gz OQYPQCQNRCWUEG-BCXOUVHVSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000253531341 569283900 /nfs/dbraw/zinc/28/39/00/569283900.db2.gz RJHRRGJLNQHIHX-UHFFFAOYSA-N 0 0 436.903 3.568 50 30 IHEARN CCCCCCCCn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000253532429 569284044 /nfs/dbraw/zinc/28/40/44/569284044.db2.gz RMNHFZHXAAUEEV-UHFFFAOYSA-N 0 0 426.521 3.738 50 30 IHEARN COC[C@@H](C)n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nc2ccccc2c1=O ZINC000008748889 569290331 /nfs/dbraw/zinc/29/03/31/569290331.db2.gz WSLJTNGYBWKZKE-CQSZACIVSA-N 0 0 448.504 3.953 50 30 IHEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002415511 569301365 /nfs/dbraw/zinc/30/13/65/569301365.db2.gz DTBSZJJUZYAUJV-YDZHTSKRSA-N 0 0 433.518 3.943 50 30 IHEARN Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)c1C#N ZINC000019313162 569317618 /nfs/dbraw/zinc/31/76/18/569317618.db2.gz DHPVUFWNBOLUBY-QHCPKHFHSA-N 0 0 430.508 3.859 50 30 IHEARN Cc1ccc(-n2c(SCC(=O)Nc3nn[nH]n3)nnc2-c2ccc(Cl)cc2)cc1 ZINC000328597274 569318003 /nfs/dbraw/zinc/31/80/03/569318003.db2.gz GLMZYSFECNBXMG-UHFFFAOYSA-N 0 0 426.893 3.790 50 30 IHEARN C=CCN1C2=C(C(=O)N(CCC(=O)Nc3ccc(F)cc3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000096279682 569389412 /nfs/dbraw/zinc/38/94/12/569389412.db2.gz MGKPSJCWIWFWEQ-HSZRJFAPSA-N 0 0 448.498 3.512 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc([N+](=O)[O-])cc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000096281307 569389931 /nfs/dbraw/zinc/38/99/31/569389931.db2.gz XCQJEDWZDSUCQF-UHFFFAOYSA-N 0 0 445.479 3.615 50 30 IHEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCn1nnc2ccccc2c1=O ZINC000002620040 569410788 /nfs/dbraw/zinc/41/07/88/569410788.db2.gz KEVJOBQBYHLUIX-UHFFFAOYSA-N 0 0 440.916 3.551 50 30 IHEARN COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002641426 569413838 /nfs/dbraw/zinc/41/38/38/569413838.db2.gz ONGPSPSSZHGQBY-UHFFFAOYSA-N 0 0 425.539 3.819 50 30 IHEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3ccccc3OC)C2=O)cc1 ZINC000002737282 569419657 /nfs/dbraw/zinc/41/96/57/569419657.db2.gz RFXRZGXKSNHBQV-IBGZPJMESA-N 0 0 427.526 3.947 50 30 IHEARN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1OS(=O)(=O)c1ccccc1 ZINC000002874867 569423929 /nfs/dbraw/zinc/42/39/29/569423929.db2.gz NNIDQZHQISKQIM-UHFFFAOYSA-N 0 0 432.251 3.519 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O ZINC000003268822 569443498 /nfs/dbraw/zinc/44/34/98/569443498.db2.gz VTODFYANHCQQJH-UHFFFAOYSA-N 0 0 443.550 3.708 50 30 IHEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 ZINC000003451156 569451672 /nfs/dbraw/zinc/45/16/72/569451672.db2.gz DEDYMXLKPRMKPQ-INIZCTEOSA-N 0 0 443.529 3.927 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CCCCC4)n3N)sc2C1 ZINC000003452283 569451680 /nfs/dbraw/zinc/45/16/80/569451680.db2.gz PLMGUDNBGPMBCL-LBPRGKRZSA-N 0 0 430.603 3.828 50 30 IHEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000031818897 569458063 /nfs/dbraw/zinc/45/80/63/569458063.db2.gz DRXKLHPMDRVYDH-HSZRJFAPSA-N 0 0 432.524 3.740 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000008656193 569469680 /nfs/dbraw/zinc/46/96/80/569469680.db2.gz IVMXBQKNKVJUHD-FGGSVNHKSA-N 0 0 443.500 3.983 50 30 IHEARN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)c2ccc(-c3ccccc3)cc2)n1 ZINC000008695123 569470231 /nfs/dbraw/zinc/47/02/31/569470231.db2.gz XVXDUVMSIBCWBI-UHFFFAOYSA-N 0 0 439.523 3.924 50 30 IHEARN Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1-c1cc(C)cc(C)c1 ZINC000008705009 569470367 /nfs/dbraw/zinc/47/03/67/569470367.db2.gz OFAUOQFCSUQRLT-UHFFFAOYSA-N 0 0 444.535 3.515 50 30 IHEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CNC(=O)c3ccc4c(c3)OCO4)C=C1)N2 ZINC000008725775 569472191 /nfs/dbraw/zinc/47/21/91/569472191.db2.gz NRMWONQYGBKIPY-UHFFFAOYSA-N 0 0 445.500 3.977 50 30 IHEARN COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000008753684 569473744 /nfs/dbraw/zinc/47/37/44/569473744.db2.gz RDWHKSLENWCMKL-LBPRGKRZSA-N 0 0 440.554 3.602 50 30 IHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000008836165 569478003 /nfs/dbraw/zinc/47/80/03/569478003.db2.gz NEHZARKJHMNPHT-JFLMPSFJSA-N 0 0 430.512 3.978 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 ZINC000008927791 569487273 /nfs/dbraw/zinc/48/72/73/569487273.db2.gz XRYGKQKUHCTVHK-QQOLHMHLSA-N 0 0 445.446 3.961 50 30 IHEARN N#Cc1ccc(Cc2cnc(NC(=O)CN3CCSC3=O)s2)c(C(F)(F)F)c1 ZINC000040110818 569488761 /nfs/dbraw/zinc/48/87/61/569488761.db2.gz ZRABBJQFWXNPIR-UHFFFAOYSA-N 0 0 426.445 3.732 50 30 IHEARN O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000008974759 569492909 /nfs/dbraw/zinc/49/29/09/569492909.db2.gz SABREFGEHVBTCU-AWBIDYJKSA-N 0 0 428.526 3.537 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040266303 569497190 /nfs/dbraw/zinc/49/71/90/569497190.db2.gz JKYPWENTYLDODN-UHFFFAOYSA-N 0 0 441.513 3.687 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040266618 569497282 /nfs/dbraw/zinc/49/72/82/569497282.db2.gz JEEWPJZLZDWGPY-UHFFFAOYSA-N 0 0 430.486 3.885 50 30 IHEARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)OCC(=O)Nc1sccc1C#N ZINC000009128266 569505387 /nfs/dbraw/zinc/50/53/87/569505387.db2.gz HRTWBKUWPAEULZ-UHFFFAOYSA-N 0 0 428.901 3.930 50 30 IHEARN C=CCn1c2ccccc2nc1SCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CC ZINC000009202370 569511225 /nfs/dbraw/zinc/51/12/25/569511225.db2.gz BODVWSKLGRONSJ-UHFFFAOYSA-N 0 0 441.578 3.910 50 30 IHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000009204872 569511328 /nfs/dbraw/zinc/51/13/28/569511328.db2.gz JFXNCFQXUUJTAB-UHFFFAOYSA-N 0 0 434.471 3.904 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009272509 569517895 /nfs/dbraw/zinc/51/78/95/569517895.db2.gz KDPHSEFCTODMJU-IFMALSPDSA-N 0 0 437.492 3.851 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312484 569521831 /nfs/dbraw/zinc/52/18/31/569521831.db2.gz MOZFYRFSTQSUJK-OYHNWAKOSA-N 0 0 437.492 3.633 50 30 biogenic IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009380613 569527963 /nfs/dbraw/zinc/52/79/63/569527963.db2.gz NXEBPCQSOVCLBP-GOSISDBHSA-N 0 0 425.397 3.881 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009428737 569533591 /nfs/dbraw/zinc/53/35/91/569533591.db2.gz QQQKFWQUEGIPBZ-BQJUAITNSA-N 0 0 446.547 3.695 50 30 IHEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1OC ZINC000009430088 569533878 /nfs/dbraw/zinc/53/38/78/569533878.db2.gz VAELRDDVGIUXNL-IBGZPJMESA-N 0 0 432.436 3.789 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000009470858 569538903 /nfs/dbraw/zinc/53/89/03/569538903.db2.gz WRLHVRHXCQBMFV-JOCHJYFZSA-N 0 0 431.444 3.872 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009556441 569546844 /nfs/dbraw/zinc/54/68/44/569546844.db2.gz JRHWZYHQFCSARA-OAQYLSRUSA-N 0 0 437.448 3.762 50 30 IHEARN C=CCSc1nnc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)s1 ZINC000009632574 569554012 /nfs/dbraw/zinc/55/40/12/569554012.db2.gz QXEITHXSYUTLIS-UHFFFAOYSA-N 0 0 435.534 3.827 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000009635947 569554756 /nfs/dbraw/zinc/55/47/56/569554756.db2.gz WQETXLPHXGAMSA-YVLHZVERSA-N 0 0 440.433 3.867 50 30 IHEARN COc1cc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000009638114 569554912 /nfs/dbraw/zinc/55/49/12/569554912.db2.gz VGMRHCFGHNQMPZ-OAQYLSRUSA-N 0 0 448.479 3.699 50 30 IHEARN COc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000009664617 569557468 /nfs/dbraw/zinc/55/74/68/569557468.db2.gz JCGQCPCIFVFJAM-UHFFFAOYSA-N 0 0 449.488 3.911 50 30 IHEARN C=CCN(CC(=O)Nc1c(C)nn(-c2ccc(C)cc2)c1C)S(=O)(=O)c1ccccc1 ZINC000009729979 569564342 /nfs/dbraw/zinc/56/43/42/569564342.db2.gz WBTVVZGZYANUEU-UHFFFAOYSA-N 0 0 438.553 3.613 50 30 IHEARN CN(C)c1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)c1 ZINC000046132701 569586951 /nfs/dbraw/zinc/58/69/51/569586951.db2.gz IAALSHANKRXRAH-LJQANCHMSA-N 0 0 445.361 3.892 50 30 IHEARN Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C ZINC000000641706 193867767 /nfs/dbraw/zinc/86/77/67/193867767.db2.gz YYYQCDATCIICKT-UHFFFAOYSA-N 0 0 445.342 3.594 50 30 IHEARN Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006142323 193881923 /nfs/dbraw/zinc/88/19/23/193881923.db2.gz IQXORNKGNRESDR-VCASSKIBSA-N 0 0 439.928 3.608 50 30 IHEARN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c(F)c1 ZINC000002883408 132258225 /nfs/dbraw/zinc/25/82/25/132258225.db2.gz NWBWDVIGSICUIA-UHFFFAOYSA-N 0 0 428.467 3.912 50 30 IHEARN C=CCN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2c(s1)CCCC2 ZINC000023653622 518739357 /nfs/dbraw/zinc/73/93/57/518739357.db2.gz KKFLPUSNPYWJFI-UHFFFAOYSA-N 0 0 428.514 3.600 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)NCCC ZINC000096294809 518754476 /nfs/dbraw/zinc/75/44/76/518754476.db2.gz YIZPNZYRGUMVHL-HXUWFJFHSA-N 0 0 445.560 4.000 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000033341284 518830464 /nfs/dbraw/zinc/83/04/64/518830464.db2.gz HXDWZMDBVDLXPV-LFIBNONCSA-N 0 0 438.534 3.595 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H]3C=Cc4cc(Cl)ccc4N3[C@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000248136065 518847265 /nfs/dbraw/zinc/84/72/65/518847265.db2.gz MXSBLONLZBEEEB-MLNNCEHLSA-N 0 0 448.906 3.603 50 30 IHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N(C)Cc1ccc(SC)cc1 ZINC000012793380 518853537 /nfs/dbraw/zinc/85/35/37/518853537.db2.gz AOFNMSKCFSEYGX-XMMPIXPASA-N 0 0 435.549 3.532 50 30 IHEARN C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 ZINC000012343855 518968418 /nfs/dbraw/zinc/96/84/18/518968418.db2.gz JUOJXQKIXPJBMY-SFQUDFHCSA-N 0 0 431.242 3.857 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccccc2Cl)c1=O ZINC000037558895 519158283 /nfs/dbraw/zinc/15/82/83/519158283.db2.gz ZIAJHGKCVIHLGR-UHFFFAOYSA-N 0 0 427.291 3.890 50 30 IHEARN C=CCn1c(CN(C(=S)NC(C)C)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032367 519178010 /nfs/dbraw/zinc/17/80/10/519178010.db2.gz AHMGAPIJVDUKQD-UHFFFAOYSA-N 0 0 434.631 3.536 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@@H](C(=O)NC(N)=O)C(C)C ZINC000012808584 519182977 /nfs/dbraw/zinc/18/29/77/519182977.db2.gz PLCOMWRPMKXCRS-LJQANCHMSA-N 0 0 445.589 3.787 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000002452241 519189228 /nfs/dbraw/zinc/18/92/28/519189228.db2.gz DELXQJCMRIOQDK-UHFFFAOYSA-N 0 0 438.509 3.561 50 30 IHEARN C=CCn1c(SC[C@@H]2CN=C(c3ccccc3)O2)nnc1[C@H]1COc2ccccc2O1 ZINC000013008747 519235494 /nfs/dbraw/zinc/23/54/94/519235494.db2.gz BAWCWTLNMWKCKE-FXAWDEMLSA-N 0 0 434.521 3.914 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000021603085 519249638 /nfs/dbraw/zinc/24/96/38/519249638.db2.gz PBCICYHUOGECBU-LPHOPBHVSA-N 0 0 428.558 3.860 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(F)cc2)c1C ZINC000064813753 519269420 /nfs/dbraw/zinc/26/94/20/519269420.db2.gz RPPNTIQVXKSFCS-UHFFFAOYSA-N 0 0 431.471 3.681 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cc(F)ccc2F)c1C ZINC000064813604 519270695 /nfs/dbraw/zinc/27/06/95/519270695.db2.gz UIJFIEXAZOBEGK-UHFFFAOYSA-N 0 0 435.434 3.512 50 30 IHEARN CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000013041668 519838782 /nfs/dbraw/zinc/83/87/82/519838782.db2.gz NESGOUDVDBFLBD-UHFFFAOYSA-N 0 0 449.598 3.862 50 30 IHEARN CCCCCSc1nsc(NC(=O)CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1 ZINC000020805308 520273246 /nfs/dbraw/zinc/27/32/46/520273246.db2.gz GKHWDZNLPHOQHB-CABCVRRESA-N 0 0 433.603 3.689 50 30 biogenic IHEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C[C@H]1COc2ccccc2O1 ZINC000012825304 520348806 /nfs/dbraw/zinc/34/88/06/520348806.db2.gz UCWGPGOTXMJCAH-FQEVSTJZSA-N 0 0 448.523 3.718 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1 ZINC000033936409 520502965 /nfs/dbraw/zinc/50/29/65/520502965.db2.gz UYCIPTOEAMTISB-QHLBDZCJSA-N 0 0 429.538 3.585 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102520717 520557908 /nfs/dbraw/zinc/55/79/08/520557908.db2.gz KVYUWXAWZNKMCJ-WOOAAIBNSA-N 0 0 426.425 3.531 50 30 IHEARN CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000012384528 520574742 /nfs/dbraw/zinc/57/47/42/520574742.db2.gz VEHUXZJCQVAXBE-UHFFFAOYSA-N 0 0 425.554 3.812 50 30 IHEARN CCOc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000001040426 520852612 /nfs/dbraw/zinc/85/26/12/520852612.db2.gz MTRSGYUZROLNKF-CJLVFECKSA-N 0 0 446.598 3.580 50 30 IHEARN CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Br)ccc2O)c1 ZINC000001037231 521487712 /nfs/dbraw/zinc/48/77/12/521487712.db2.gz SOZGVJSOSDKJIY-LPYMAVHISA-N 0 0 433.302 3.919 50 30 IHEARN CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1C#N ZINC000012787653 521551839 /nfs/dbraw/zinc/55/18/39/521551839.db2.gz LOSCCEIPQXQHQZ-UHFFFAOYSA-N 0 0 426.325 3.904 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccncc2)n1C1CC1 ZINC000017768677 521610806 /nfs/dbraw/zinc/61/08/06/521610806.db2.gz ITQOGFVXYWWKIO-UHFFFAOYSA-N 0 0 426.527 3.659 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCn3c(=O)oc4ccccc43)c2)c1 ZINC000012914695 522190375 /nfs/dbraw/zinc/19/03/75/522190375.db2.gz ZOJJJQDERBBWSO-UHFFFAOYSA-N 0 0 440.455 3.810 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3ccnc(N(C)C)c3)c2)c1 ZINC000058010738 522191184 /nfs/dbraw/zinc/19/11/84/522191184.db2.gz WNZDDOWJFFJVHN-UHFFFAOYSA-N 0 0 428.492 3.656 50 30 IHEARN CCc1nc(SCC(=O)N(CCC#N)CCC#N)nc(N)c1-c1ccc(Cl)cc1 ZINC000012755673 522410199 /nfs/dbraw/zinc/41/01/99/522410199.db2.gz DYQLMBGVARKUCX-UHFFFAOYSA-N 0 0 428.949 3.690 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036257576 522896027 /nfs/dbraw/zinc/89/60/27/522896027.db2.gz XCXXIDGLFQROQA-GIJQJNRQSA-N 0 0 441.461 3.586 50 30 IHEARN COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1O ZINC000012349334 522934069 /nfs/dbraw/zinc/93/40/69/522934069.db2.gz ZGICCFRYIPCTQR-BTDLBPIBSA-N 0 0 439.493 3.858 50 30 IHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000013568537 522956486 /nfs/dbraw/zinc/95/64/86/522956486.db2.gz BOLDKMSZXOZZNR-PBHICJAKSA-N 0 0 425.456 3.856 50 30 IHEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NC1(C#N)CCCC1)CC2 ZINC000035362591 523050731 /nfs/dbraw/zinc/05/07/31/523050731.db2.gz BDAQQWLMIKAWND-JOCHJYFZSA-N 0 0 425.554 3.665 50 30 IHEARN COC(=O)COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000000804357 523222918 /nfs/dbraw/zinc/22/29/18/523222918.db2.gz BCAPXQITWMJBSX-HXUWFJFHSA-N 0 0 447.915 3.669 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C2C(=O)CCCC2=N3)cc1 ZINC000016954860 523233732 /nfs/dbraw/zinc/23/37/32/523233732.db2.gz NNUDYWXYSBYGQF-QFIPXVFZSA-N 0 0 432.480 3.993 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1F ZINC000102741138 523375073 /nfs/dbraw/zinc/37/50/73/523375073.db2.gz NBTRWGGOYVKOEB-LFVOPCPISA-N 0 0 441.484 3.604 50 30 IHEARN COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)c(OC)c1OC ZINC000037857508 523411196 /nfs/dbraw/zinc/41/11/96/523411196.db2.gz CLFMYSXGZPUXSA-XDHOZWIPSA-N 0 0 425.481 3.938 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000020606432 523567560 /nfs/dbraw/zinc/56/75/60/523567560.db2.gz PKQXUQPKSPXORB-OAQYLSRUSA-N 0 0 446.459 3.890 50 30 IHEARN COc1ccc(C(=O)N2CCCC2)cc1NC(=O)[C@@H](C#N)c1nc2cc(F)ccc2s1 ZINC000095453863 523629760 /nfs/dbraw/zinc/62/97/60/523629760.db2.gz DDTWAVYQRIEVJX-OAHLLOKOSA-N 0 0 438.484 3.926 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1F ZINC000013482749 523666420 /nfs/dbraw/zinc/66/64/20/523666420.db2.gz JTSBLZCBSZDXSN-XFPJRNFQSA-N 0 0 441.499 3.925 50 30 IHEARN Cc1cccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)c1 ZINC000021704506 524180267 /nfs/dbraw/zinc/18/02/67/524180267.db2.gz UOGFGFSPZGBVSP-UHFFFAOYSA-N 0 0 435.553 3.868 50 30 IHEARN COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(Cl)cc3)C2=O)cc1 ZINC000095349891 524391616 /nfs/dbraw/zinc/39/16/16/524391616.db2.gz JQCCYWYCKYDNNY-FZJZADEZSA-N 0 0 430.917 3.662 50 30 IHEARN COc1ccc(S(=O)(=O)O/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000012952302 525091928 /nfs/dbraw/zinc/09/19/28/525091928.db2.gz URMANQHESLCSOL-IGGDJGDASA-N 0 0 449.441 3.931 50 30 IHEARN Cc1cc(S(=O)(=O)N(CCC(=O)NO)Cc2c(Cl)cccc2Cl)ccc1F ZINC000020665011 525393356 /nfs/dbraw/zinc/39/33/56/525393356.db2.gz RTQLXACSSYPQOI-UHFFFAOYSA-N 0 0 435.304 3.527 50 30 IHEARN Cc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)c(C)c1 ZINC000040134652 525404882 /nfs/dbraw/zinc/40/48/82/525404882.db2.gz BQKNHVFERWEWBE-DARPEHSRSA-N 0 0 429.542 3.524 50 30 IHEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC[C@@H]2C(=O)Nc3ccc(F)cc32)cc1C ZINC000328591513 525493891 /nfs/dbraw/zinc/49/38/91/525493891.db2.gz PHONRGGEURYDFD-KRWDZBQOSA-N 0 0 433.505 3.795 50 30 IHEARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000012361002 525537212 /nfs/dbraw/zinc/53/72/12/525537212.db2.gz KDKMYALTFOFWHE-KXBFYZLASA-N 0 0 443.594 3.845 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2OC)c1 ZINC000085945440 525782349 /nfs/dbraw/zinc/78/23/49/525782349.db2.gz MIHYFJKFXFOODO-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN Cc1ccc(/N=C2\NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)cc1C ZINC000012608844 525971052 /nfs/dbraw/zinc/97/10/52/525971052.db2.gz MJTMZFUFTBFYNL-HNNXBMFYSA-N 0 0 428.583 3.742 50 30 IHEARN COc1cccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)c1 ZINC000012755564 526136480 /nfs/dbraw/zinc/13/64/80/526136480.db2.gz SJGDSEDGETUAEE-UHFFFAOYSA-N 0 0 439.475 3.522 50 30 IHEARN O=C(CCCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035349161 526467339 /nfs/dbraw/zinc/46/73/39/526467339.db2.gz DLANYLCDZHELOO-UHFFFAOYSA-N 0 0 442.566 3.728 50 30 IHEARN N#CCSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1CCc1ccccc1 ZINC000012414787 526478973 /nfs/dbraw/zinc/47/89/73/526478973.db2.gz AKKPAXMKMPQMDO-UHFFFAOYSA-N 0 0 432.549 3.927 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OC(C)C)c1 ZINC000013691614 526484817 /nfs/dbraw/zinc/48/48/17/526484817.db2.gz JSPVQEJJDKBOFR-JOCHJYFZSA-N 0 0 446.507 3.987 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000095395308 526833445 /nfs/dbraw/zinc/83/34/45/526833445.db2.gz ZZASQPHQPMLBOX-SFHVURJKSA-N 0 0 438.465 3.521 50 30 IHEARN O=C1CN(Cc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000036076711 527004964 /nfs/dbraw/zinc/00/49/64/527004964.db2.gz IXBCGGJPMFSLCA-NHMXVPMISA-N 0 0 445.435 3.880 50 30 IHEARN Cc1nc(SCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C#N)c(C)c1C ZINC000012533085 527015622 /nfs/dbraw/zinc/01/56/22/527015622.db2.gz GZOKZYXANBYDDG-UHFFFAOYSA-N 0 0 449.502 3.733 50 30 IHEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000100634033 527024933 /nfs/dbraw/zinc/02/49/33/527024933.db2.gz YCGYTXQRTNHZGD-OAHLLOKOSA-N 0 0 440.286 3.556 50 30 IHEARN O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035307774 527219696 /nfs/dbraw/zinc/21/96/96/527219696.db2.gz XPYWCGYUEDRDJD-UHFFFAOYSA-N 0 0 426.325 3.645 50 30 IHEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002351974 527427204 /nfs/dbraw/zinc/42/72/04/527427204.db2.gz IFTCHKZRLLGIEN-OCSSWDANSA-N 0 0 449.518 3.807 50 30 IHEARN O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012749990 527607451 /nfs/dbraw/zinc/60/74/51/527607451.db2.gz GMJPSAFECHRNTO-XBXARRHUSA-N 0 0 426.321 3.910 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 ZINC000000838637 555567546 /nfs/dbraw/zinc/56/75/46/555567546.db2.gz ANWAWVKSAVBQTG-MZNJEOGPSA-N 0 0 449.503 3.944 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 ZINC000001132132 555645029 /nfs/dbraw/zinc/64/50/29/555645029.db2.gz XYPUWVRWZNQIGF-GMTSLGDESA-N 0 0 441.483 3.865 50 30 IHEARN O=C1NC(=NS(=O)(=O)Cc2ccccc2)SC1=C1C(=O)Nc2ccc(Cl)cc21 ZINC000001200270 555678210 /nfs/dbraw/zinc/67/82/10/555678210.db2.gz JGVVDNUGWNYYML-PFONDFGASA-N 0 0 433.898 3.593 50 30 IHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)c(OC)c1OC ZINC000001478462 555701982 /nfs/dbraw/zinc/70/19/82/555701982.db2.gz UEOAMHIYXOKSOA-KEBDBYFISA-N 0 0 449.330 3.904 50 30 IHEARN COc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002543229 555787024 /nfs/dbraw/zinc/78/70/24/555787024.db2.gz FOWRWXUGQHKBMX-OEAKJJBVSA-N 0 0 444.896 3.880 50 30 IHEARN C=CCn1c(=O)c2c(ncn2CCOc2ccccc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034695032 555810049 /nfs/dbraw/zinc/81/00/49/555810049.db2.gz XCXQBSVIRYPMHX-UHFFFAOYSA-N 0 0 430.508 3.737 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 ZINC000002774773 555817179 /nfs/dbraw/zinc/81/71/79/555817179.db2.gz YPMQABYHJAQIBO-CYFREDJKSA-N 0 0 433.504 3.943 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC ZINC000002775545 555817807 /nfs/dbraw/zinc/81/78/07/555817807.db2.gz MTJWJGLITXZAIB-OAQYLSRUSA-N 0 0 431.554 3.968 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002801377 555824422 /nfs/dbraw/zinc/82/44/22/555824422.db2.gz ZJDLRPFHGLESJX-OAQYLSRUSA-N 0 0 429.513 3.585 50 30 IHEARN Cc1ccc(C(=O)NC2=C/C(=N\S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000003123968 555889350 /nfs/dbraw/zinc/88/93/50/555889350.db2.gz VIEUGUMSPWGHHH-HPNDGRJYSA-N 0 0 444.512 3.992 50 30 IHEARN C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3cccc(OC)c3)c2C1 ZINC000034757242 555901981 /nfs/dbraw/zinc/90/19/81/555901981.db2.gz PTTJENQNXBCRMM-UHFFFAOYSA-N 0 0 437.544 3.768 50 30 IHEARN C=CCO[C@@H](CN1CCN(C(=O)Nc2ccc(OC)cc2)CC1)c1cccc(OC)c1 ZINC000034915562 555930356 /nfs/dbraw/zinc/93/03/56/555930356.db2.gz XCVSWJMYPJJOGT-QHCPKHFHSA-N 0 0 425.529 3.797 50 30 IHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000003646268 555943720 /nfs/dbraw/zinc/94/37/20/555943720.db2.gz JORKYIKEYACHKF-FQEVSTJZSA-N 0 0 433.467 3.906 50 30 IHEARN CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC ZINC000004113357 555963729 /nfs/dbraw/zinc/96/37/29/555963729.db2.gz VEIUARNIGHEPTA-JJIBRWJFSA-N 0 0 439.564 3.706 50 30 IHEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 ZINC000010579707 556094473 /nfs/dbraw/zinc/09/44/73/556094473.db2.gz RHUCBZVXJSAHJY-UHFFFAOYSA-N 0 0 442.566 3.613 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000008438686 556174591 /nfs/dbraw/zinc/17/45/91/556174591.db2.gz CFQMKTGZVPSIPQ-SFHVURJKSA-N 0 0 436.291 3.581 50 30 IHEARN C#CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000008589976 556188583 /nfs/dbraw/zinc/18/85/83/556188583.db2.gz CGGTYHFBIIVACQ-QFIPXVFZSA-N 0 0 429.472 3.839 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000008738301 556205141 /nfs/dbraw/zinc/20/51/41/556205141.db2.gz PRBOUPHUARTLKD-OAQYLSRUSA-N 0 0 447.491 3.569 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC ZINC000008742921 556207708 /nfs/dbraw/zinc/20/77/08/556207708.db2.gz XAGXVYRECHQAGV-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008743837 556208074 /nfs/dbraw/zinc/20/80/74/556208074.db2.gz CNQZLKFXYZUREI-FQEVSTJZSA-N 0 0 431.404 3.781 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1 ZINC000009356819 556285024 /nfs/dbraw/zinc/28/50/24/556285024.db2.gz SWKMNGWLMYBBKL-QGZVFWFLSA-N 0 0 434.286 3.965 50 30 IHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1 ZINC000009559875 556298540 /nfs/dbraw/zinc/29/85/40/556298540.db2.gz FTCFCYFBPCFZLK-KDOFPFPSSA-N 0 0 437.492 3.725 50 30 IHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000009559943 556298868 /nfs/dbraw/zinc/29/88/68/556298868.db2.gz IGOSTFZBAVVBGU-IRXDYDNUSA-N 0 0 437.492 3.812 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1OC ZINC000009559921 556298940 /nfs/dbraw/zinc/29/89/40/556298940.db2.gz MMAXRFPLOMCZFZ-WBVHZDCISA-N 0 0 437.492 3.725 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013843691 556318234 /nfs/dbraw/zinc/31/82/34/556318234.db2.gz KESRWOSQKNVWBB-IECUCWQJSA-N 0 0 429.567 3.742 50 30 IHEARN C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000032809063 556370204 /nfs/dbraw/zinc/37/02/04/556370204.db2.gz IFSXKROQWFQOSV-AWEZNQCLSA-N 0 0 432.307 3.617 50 30 IHEARN Cc1ccccc1NC(=O)COc1ccc(F)cc1C(=O)c1cc(C#N)c(=O)n(C2CC2)c1 ZINC000032957773 556444311 /nfs/dbraw/zinc/44/43/11/556444311.db2.gz KNIGZXIFULKDBP-UHFFFAOYSA-N 0 0 445.450 3.751 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000015837153 556556021 /nfs/dbraw/zinc/55/60/21/556556021.db2.gz SOXGLHRVEKFJKA-NPMXOYFQSA-N 0 0 442.471 3.889 50 30 IHEARN CC1CCC(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)CC1 ZINC000032907253 556558824 /nfs/dbraw/zinc/55/88/24/556558824.db2.gz PMOWCJBVHGJSGG-UHFFFAOYSA-N 0 0 429.524 3.888 50 30 IHEARN COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Br)c1O ZINC000016050717 556581048 /nfs/dbraw/zinc/58/10/48/556581048.db2.gz LGMNQRXHBGQCMA-RUDMXATFSA-N 0 0 434.286 3.526 50 30 IHEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2OC)c(C)n1 ZINC000032972959 556591616 /nfs/dbraw/zinc/59/16/16/556591616.db2.gz CJDUFZBMYZYKDD-UHFFFAOYSA-N 0 0 449.511 3.737 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000033745393 556629613 /nfs/dbraw/zinc/62/96/13/556629613.db2.gz GDDIJOXBWBGZEO-UHFFFAOYSA-N 0 0 444.472 3.675 50 30 IHEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Br)cc1 ZINC000011859807 556664057 /nfs/dbraw/zinc/66/40/57/556664057.db2.gz MRIXSVTUSPPUAZ-FEGCFHEDSA-N 0 0 441.328 3.723 50 30 IHEARN COc1ccc(/C=C2\Oc3c(cc(COC(C)=O)c(OC(C)=O)c3C)C2=O)cc1OC ZINC000011865370 556664645 /nfs/dbraw/zinc/66/46/45/556664645.db2.gz ZATDIPMJEBXCFW-UKWGHVSLSA-N 0 0 426.421 3.617 50 30 biogenic IHEARN C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011914092 556673628 /nfs/dbraw/zinc/67/36/28/556673628.db2.gz SBSPDWCFYWIFJB-JOCHJYFZSA-N 0 0 435.480 3.848 50 30 IHEARN COc1ccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)c(OC)c1 ZINC000013691171 556711040 /nfs/dbraw/zinc/71/10/40/556711040.db2.gz YIINUSFTDXRMSC-UHFFFAOYSA-N 0 0 439.512 3.963 50 30 IHEARN N#Cc1cc(NC(=O)c2cnc(Cc3ccc(F)cc3)s2)ccc1N1CCC(O)CC1 ZINC000078947257 556736876 /nfs/dbraw/zinc/73/68/76/556736876.db2.gz ANLYPTYKAOKUIR-UHFFFAOYSA-N 0 0 436.512 3.958 50 30 IHEARN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C\c1ccc(F)cc1)O2 ZINC000096600542 556837481 /nfs/dbraw/zinc/83/74/81/556837481.db2.gz BWWDTRXVNNBRMW-LPYMAVHISA-N 0 0 438.499 3.625 50 30 IHEARN COc1ccc(OC)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)c1 ZINC000010676236 556995662 /nfs/dbraw/zinc/99/56/62/556995662.db2.gz VRIFOPGBOWYSNY-UHFFFAOYSA-N 0 0 425.485 3.904 50 30 IHEARN CC#CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000097232569 557009081 /nfs/dbraw/zinc/00/90/81/557009081.db2.gz YWLIHZRGBAYCHX-UHFFFAOYSA-N 0 0 437.565 3.628 50 30 IHEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@H]3CCCO3)CC2)c1C ZINC000046021797 557021298 /nfs/dbraw/zinc/02/12/98/557021298.db2.gz XPMNNQXRYNHIMO-JOCHJYFZSA-N 0 0 436.556 3.580 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1cccnc1 ZINC000046127414 557038707 /nfs/dbraw/zinc/03/87/07/557038707.db2.gz QYKKRFFTASZVRM-UHFFFAOYSA-N 0 0 438.871 3.870 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(Cl)ccc2OC)c1 ZINC000046129864 557039662 /nfs/dbraw/zinc/03/96/62/557039662.db2.gz NILACFBXWVAKQM-INIZCTEOSA-N 0 0 447.919 3.743 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1 ZINC000046132907 557042680 /nfs/dbraw/zinc/04/26/80/557042680.db2.gz KIMMIXVVFVIYQG-GOSISDBHSA-N 0 0 429.904 3.812 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)c1 ZINC000046132922 557042899 /nfs/dbraw/zinc/04/28/99/557042899.db2.gz AEOIKZCNMPUKEV-LJQANCHMSA-N 0 0 428.920 3.984 50 30 IHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017268833 557048265 /nfs/dbraw/zinc/04/82/65/557048265.db2.gz HVRNRWYWGVMDRO-APPDUMDISA-N 0 0 427.526 3.939 50 30 IHEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3cccc(C)c3)cc2)c(=O)c1=O ZINC000033272736 557052360 /nfs/dbraw/zinc/05/23/60/557052360.db2.gz QGQHCVDMKJJNQZ-UHFFFAOYSA-N 0 0 439.515 3.636 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2cc(N3CCN(c4ccccc4F)CC3)ncn2)c1 ZINC000033301387 557083057 /nfs/dbraw/zinc/08/30/57/557083057.db2.gz PEMRWAFDZQVKCZ-UHFFFAOYSA-N 0 0 448.527 3.545 50 30 IHEARN Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000033315008 557099049 /nfs/dbraw/zinc/09/90/49/557099049.db2.gz UOHZAZGVHPPPOJ-WOJBJXKFSA-N 0 0 443.594 3.860 50 30 IHEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100875131 557197037 /nfs/dbraw/zinc/19/70/37/557197037.db2.gz RGBAFLYYDCZBGM-VZCXRCSSSA-N 0 0 429.295 3.626 50 30 IHEARN CCOC(=O)c1c(NC(=O)CCC(=O)OC)sc2c1CC[C@@](C#N)(c1ccccc1)C2 ZINC000023317086 557215368 /nfs/dbraw/zinc/21/53/68/557215368.db2.gz XZTNKUUFDKULGK-HSZRJFAPSA-N 0 0 440.521 3.767 50 30 IHEARN CCOC(=O)c1c(NC(=O)CCC(=O)OC)sc2c1CC[C@](C#N)(c1ccccc1)C2 ZINC000023317089 557215782 /nfs/dbraw/zinc/21/57/82/557215782.db2.gz XZTNKUUFDKULGK-QHCPKHFHSA-N 0 0 440.521 3.767 50 30 IHEARN Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000018068434 557234995 /nfs/dbraw/zinc/23/49/95/557234995.db2.gz NCBLYQXJQPMSAE-FVJLSDCUSA-N 0 0 436.537 3.590 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(N(C)C)cc3)C2)cc1OC ZINC000018200916 557249566 /nfs/dbraw/zinc/24/95/66/557249566.db2.gz GLOLKAKEVAKXBQ-MZNJEOGPSA-N 0 0 445.523 3.777 50 30 IHEARN O=C1c2ccccc2C2=C1[C@@H](c1cccc(OCc3ccccc3)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201127 557249584 /nfs/dbraw/zinc/24/95/84/557249584.db2.gz CNQIXIFQGXTZCC-HXUWFJFHSA-N 0 0 449.466 3.807 50 30 IHEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccc(Br)c2)no1 ZINC000101100255 557255380 /nfs/dbraw/zinc/25/53/80/557255380.db2.gz DGKVMYRAFJTVKA-IBOXJLQUSA-N 0 0 429.226 3.965 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCn3ccnc3)c(=N)c1[C@H]2c1ccccc1 ZINC000101125644 557261392 /nfs/dbraw/zinc/26/13/92/557261392.db2.gz MGCHVSWLFMQMJQ-FQEVSTJZSA-N 0 0 429.524 3.817 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCn3ccnc3)c(=N)c1[C@@H]2c1ccccc1 ZINC000101125652 557261486 /nfs/dbraw/zinc/26/14/86/557261486.db2.gz MGCHVSWLFMQMJQ-HXUWFJFHSA-N 0 0 429.524 3.817 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000101178884 557262734 /nfs/dbraw/zinc/26/27/34/557262734.db2.gz VZEDHNJKXXERKN-MHWRWJLKSA-N 0 0 442.449 3.853 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F ZINC000101316342 557290330 /nfs/dbraw/zinc/29/03/30/557290330.db2.gz JTSBLZCBSZDXSN-JBZDTAIVSA-N 0 0 441.499 3.925 50 30 IHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1C ZINC000002861461 557315349 /nfs/dbraw/zinc/31/53/49/557315349.db2.gz AAJMWNFIKWETCA-SFHVURJKSA-N 0 0 449.580 3.672 50 30 IHEARN COc1cc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])cc1OC ZINC000102287143 557317469 /nfs/dbraw/zinc/31/74/69/557317469.db2.gz YOICSEBQNIAWGL-UFFVCSGVSA-N 0 0 440.452 3.649 50 30 IHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc3c(c2)OCCO3)c1C ZINC000032973463 557319752 /nfs/dbraw/zinc/31/97/52/557319752.db2.gz TYEIMQWUIFOSQC-UHFFFAOYSA-N 0 0 447.539 3.732 50 30 IHEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000102577881 557355172 /nfs/dbraw/zinc/35/51/72/557355172.db2.gz BEQBKTCFLJOROO-IBGZPJMESA-N 0 0 447.491 3.756 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000102555169 557358434 /nfs/dbraw/zinc/35/84/34/557358434.db2.gz HIMZMMQCWTUDBM-HQEVYLJUSA-N 0 0 442.990 3.530 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1cccnc1 ZINC000102550518 557358619 /nfs/dbraw/zinc/35/86/19/557358619.db2.gz QGQPFIZUGYEUCT-ZHHPLPSFSA-N 0 0 444.487 3.729 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000102610233 557360885 /nfs/dbraw/zinc/36/08/85/557360885.db2.gz MMGJOMPBMWKGMF-MOBKVPTQSA-N 0 0 431.444 3.715 50 30 IHEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 ZINC000102709974 557367959 /nfs/dbraw/zinc/36/79/59/557367959.db2.gz QZBSMSJCJYZMNL-ZXBXCRBPSA-N 0 0 433.533 3.868 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1 ZINC000100213119 557369157 /nfs/dbraw/zinc/36/91/57/557369157.db2.gz URQUGTZPXFXYAK-RWUVGJFLSA-N 0 0 425.510 3.762 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1F ZINC000102742049 557376272 /nfs/dbraw/zinc/37/62/72/557376272.db2.gz IIJVUBULLBAJCG-MRJHHRETSA-N 0 0 436.414 3.990 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000102752623 557383209 /nfs/dbraw/zinc/38/32/09/557383209.db2.gz KHMFGPZSWVEMCD-YDJIHCHBSA-N 0 0 435.867 3.761 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803475 557385621 /nfs/dbraw/zinc/38/56/21/557385621.db2.gz ABJCIZDXNOMREF-NHFXJNLRSA-N 0 0 437.521 3.855 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1 ZINC000102864388 557404062 /nfs/dbraw/zinc/40/40/62/557404062.db2.gz HHIKAYGNGPWCDI-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102866479 557404444 /nfs/dbraw/zinc/40/44/44/557404444.db2.gz OJQUYTZPUXNFGF-MOBKVPTQSA-N 0 0 449.459 3.927 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Cl)c1 ZINC000102887422 557405047 /nfs/dbraw/zinc/40/50/47/557405047.db2.gz JOIBHSSJEZODTL-NHFXJNLRSA-N 0 0 443.883 3.569 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000102878967 557407069 /nfs/dbraw/zinc/40/70/69/557407069.db2.gz XRPPRZURFALWPA-LFVOPCPISA-N 0 0 446.956 3.546 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102879207 557407525 /nfs/dbraw/zinc/40/75/25/557407525.db2.gz LHJLHPQVHPFBBG-ZHHPLPSFSA-N 0 0 442.471 3.783 50 30 IHEARN COc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c([N+](=O)[O-])c1 ZINC000102960797 557413588 /nfs/dbraw/zinc/41/35/88/557413588.db2.gz AVAVXVMDNBMVNT-LBPRGKRZSA-N 0 0 442.190 3.737 50 30 IHEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCOC ZINC000104183063 557452445 /nfs/dbraw/zinc/45/24/45/557452445.db2.gz PVNBLSABPYLRRK-HOGKFDNTSA-N 0 0 439.508 3.861 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCc1ccncc1 ZINC000045939755 557548665 /nfs/dbraw/zinc/54/86/65/557548665.db2.gz XOXCCTDKOVWMIE-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1 ZINC000001075130 562920291 /nfs/dbraw/zinc/92/02/91/562920291.db2.gz BTMUIAIHNHORNA-UHFFFAOYSA-N 0 0 443.573 3.773 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc(C)c(C)c2c1=O ZINC000002415235 562927443 /nfs/dbraw/zinc/92/74/43/562927443.db2.gz HSQNUWHWNLRTBO-UHFFFAOYSA-N 0 0 442.566 3.950 50 30 IHEARN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1 ZINC000003311049 562934050 /nfs/dbraw/zinc/93/40/50/562934050.db2.gz JMWPGNGOCWDSHW-OAQYLSRUSA-N 0 0 443.551 3.985 50 30 IHEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000006197080 562946488 /nfs/dbraw/zinc/94/64/88/562946488.db2.gz HJNJKZULDBXRLG-OAQYLSRUSA-N 0 0 435.480 3.852 50 30 IHEARN CCOC(=O)CCc1c(C)nc(SCCCn2c3ccccc3[nH]c2=O)c(C#N)c1C ZINC000006492289 562946850 /nfs/dbraw/zinc/94/68/50/562946850.db2.gz XKXCNUASGNCQLT-UHFFFAOYSA-N 0 0 438.553 3.891 50 30 IHEARN Cc1[nH]c2ccccc2c1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 ZINC000008670358 562960661 /nfs/dbraw/zinc/96/06/61/562960661.db2.gz LIVLBLCCUBQPEM-AFUMVMLFSA-N 0 0 446.490 3.827 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009446877 562971298 /nfs/dbraw/zinc/97/12/98/562971298.db2.gz HIMZMMQCWTUDBM-AXHJYSETSA-N 0 0 442.990 3.530 50 30 IHEARN CC(C)c1ccc(NC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1 ZINC000009860362 562977491 /nfs/dbraw/zinc/97/74/91/562977491.db2.gz TYICYJSLHMKECE-RBUKOAKNSA-N 0 0 429.567 3.552 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264784 563024261 /nfs/dbraw/zinc/02/42/61/563024261.db2.gz USLSRIOWUXHWCJ-HSZRJFAPSA-N 0 0 446.503 3.652 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1 ZINC000086057613 568642786 /nfs/dbraw/zinc/64/27/86/568642786.db2.gz BDBOBJPZHPYNFQ-QGZVFWFLSA-N 0 0 435.480 3.687 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cncc(Br)c3)sc2C1 ZINC000025389892 568656024 /nfs/dbraw/zinc/65/60/24/568656024.db2.gz CILRKNLHITXHHI-JTQLQIEISA-N 0 0 434.315 3.698 50 30 IHEARN Cc1cc(Br)ccc1NC(=O)CN(C)CCC(=O)Nc1sccc1C#N ZINC000025393381 568656322 /nfs/dbraw/zinc/65/63/22/568656322.db2.gz UARQIMHNCSELIR-UHFFFAOYSA-N 0 0 435.347 3.590 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C ZINC000257356982 568731597 /nfs/dbraw/zinc/73/15/97/568731597.db2.gz LLGOOEUGJKRNNG-BRFDOSINSA-N 0 0 428.525 3.873 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1 ZINC000003649282 568752869 /nfs/dbraw/zinc/75/28/69/568752869.db2.gz PJVRSIHJKVVNNM-ATVHPVEESA-N 0 0 440.322 3.693 50 30 IHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccco2)c1 ZINC000015269777 568753914 /nfs/dbraw/zinc/75/39/14/568753914.db2.gz OLMRUAOXBFEVSD-UHFFFAOYSA-N 0 0 430.489 3.536 50 30 IHEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000046127649 568788419 /nfs/dbraw/zinc/78/84/19/568788419.db2.gz VPDXVBANVGTYQR-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1Cl ZINC000006228160 568806318 /nfs/dbraw/zinc/80/63/18/568806318.db2.gz BTKFEBFMBMMLRM-RSYJBZMQSA-N 0 0 428.293 3.993 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccc(Cl)c1 ZINC000009308131 568818304 /nfs/dbraw/zinc/81/83/04/568818304.db2.gz SWFNJVJKOQXRSX-UHFFFAOYSA-N 0 0 427.917 3.614 50 30 IHEARN N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1 ZINC000015738987 568818711 /nfs/dbraw/zinc/81/87/11/568818711.db2.gz ZTLLDHJKPKDVQL-UHFFFAOYSA-N 0 0 425.897 3.942 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000011999082 568821095 /nfs/dbraw/zinc/82/10/95/568821095.db2.gz RHDUGLFZKOSERB-UHFFFAOYSA-N 0 0 425.956 3.920 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCc1ccccc1)CCCC3 ZINC000000628531 568831803 /nfs/dbraw/zinc/83/18/03/568831803.db2.gz OCBQXNVIIXIUSZ-UHFFFAOYSA-N 0 0 439.606 3.974 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 ZINC000000677260 568832040 /nfs/dbraw/zinc/83/20/40/568832040.db2.gz GKUMUMVPJMASCG-UHFFFAOYSA-N 0 0 425.304 3.657 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCCN1C(=O)c2ccccc2C1=O)CCC3 ZINC000000628306 568832082 /nfs/dbraw/zinc/83/20/82/568832082.db2.gz QETOHPUYYUCTSJ-UHFFFAOYSA-N 0 0 437.546 3.521 50 30 IHEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001125631 568833069 /nfs/dbraw/zinc/83/30/69/568833069.db2.gz PASQWNIRIVKWLR-UHFFFAOYSA-N 0 0 439.497 3.991 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(C)cc1 ZINC000006155982 568847959 /nfs/dbraw/zinc/84/79/59/568847959.db2.gz RKESRCWCHIRRQB-UNMCSNQZSA-N 0 0 427.522 3.686 50 30 IHEARN C=CCN(C(=O)CCc1c(C)nc2nc(SC)nn2c1C)c1nc2c(s1)CCCC2 ZINC000020008669 568855566 /nfs/dbraw/zinc/85/55/66/568855566.db2.gz SSZUEQSKSJWGCY-UHFFFAOYSA-N 0 0 442.614 3.950 50 30 IHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 ZINC000001773963 568906254 /nfs/dbraw/zinc/90/62/54/568906254.db2.gz FTOMXHUJASCRJT-ATVHPVEESA-N 0 0 440.322 3.693 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)[nH]2)c(C#N)c1C ZINC000006492007 568925577 /nfs/dbraw/zinc/92/55/77/568925577.db2.gz ZZOORLXFASBXBG-UHFFFAOYSA-N 0 0 441.538 3.545 50 30 IHEARN CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O ZINC000016647463 568927003 /nfs/dbraw/zinc/92/70/03/568927003.db2.gz GLGJMWFLPAAUCY-QFIPXVFZSA-N 0 0 429.480 3.639 50 30 IHEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(F)cc1)c1ccc(OC)c(OC)c1 ZINC000006745078 568971605 /nfs/dbraw/zinc/97/16/05/568971605.db2.gz MPHDPZMKWVMHDT-UHFFFAOYSA-N 0 0 426.488 3.988 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(OC)c3)C[C@@H]12 ZINC000169677401 568989697 /nfs/dbraw/zinc/98/96/97/568989697.db2.gz LKSPZXUTBWAOJF-IRLDBZIGSA-N 0 0 445.485 3.884 50 30 IHEARN Cc1ccc(-c2nn(C)cc2-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C)cc1 ZINC000065099417 569105194 /nfs/dbraw/zinc/10/51/94/569105194.db2.gz AQLQJHIIFCWDDY-UHFFFAOYSA-N 0 0 443.536 3.794 50 30 IHEARN Cc1ccc(NC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)cc1F ZINC000065132307 569109775 /nfs/dbraw/zinc/10/97/75/569109775.db2.gz HQIWRJGXVVQFPR-UHFFFAOYSA-N 0 0 434.456 3.972 50 30 IHEARN Cc1ccc(CNC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)cc1C ZINC000065132329 569109842 /nfs/dbraw/zinc/10/98/42/569109842.db2.gz IRGWSQKRUCEJRU-UHFFFAOYSA-N 0 0 444.520 3.819 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2CC(C)C ZINC000524730915 569126204 /nfs/dbraw/zinc/12/62/04/569126204.db2.gz BZFHORYHMDCMDQ-WCBZVUCDSA-N 0 0 447.915 3.716 50 30 biogenic IHEARN CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000016779358 569161904 /nfs/dbraw/zinc/16/19/04/569161904.db2.gz TUOWSGPPKHIBNL-HXUWFJFHSA-N 0 0 443.594 3.556 50 30 IHEARN C[C@H](NS(=O)(=O)CC1CCN(C(=O)OCc2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000089904757 569167115 /nfs/dbraw/zinc/16/71/15/569167115.db2.gz SEXKQVBGKLCFIO-SFHVURJKSA-N 0 0 441.553 3.587 50 30 IHEARN N#Cc1ccsc1NC(=O)CN1CCN(Cc2csc(-c3ccsc3)n2)CC1 ZINC000027113027 569178447 /nfs/dbraw/zinc/17/84/47/569178447.db2.gz XUJJVVOUPRFGIE-UHFFFAOYSA-N 0 0 429.596 3.561 50 30 IHEARN COC(=O)C[C@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(O)c1)O2 ZINC000253404940 569265102 /nfs/dbraw/zinc/26/51/02/569265102.db2.gz IATHYUGTEBKFRS-BYINCCNUSA-N 0 0 447.443 3.813 50 30 biogenic IHEARN CCCC(=O)Oc1ccc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027530856 569265491 /nfs/dbraw/zinc/26/54/91/569265491.db2.gz NULRTEVYPDADEZ-IBGZPJMESA-N 0 0 427.497 3.883 50 30 IHEARN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253501864 569283594 /nfs/dbraw/zinc/28/35/94/569283594.db2.gz GVQQNLKRJFAPTL-BXXYZRSRSA-O 0 0 425.593 3.814 50 30 biogenic IHEARN CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c(C#N)c1C ZINC000037866210 569304482 /nfs/dbraw/zinc/30/44/82/569304482.db2.gz LRPNMKWIOOQGDV-UHFFFAOYSA-N 0 0 426.523 3.591 50 30 IHEARN Cc1ccccc1-c1nnc(NC(=O)CN2CCN(C(=O)C=Cc3ccccc3)CC2)s1 ZINC000013347314 569313109 /nfs/dbraw/zinc/31/31/09/569313109.db2.gz MQGSUPMTWKLPGT-VAWYXSNFSA-N 0 0 447.564 3.959 50 30 IHEARN O=C(N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O)[C@@H](O)c1ccc(Cl)cc1F ZINC000328596280 569317850 /nfs/dbraw/zinc/31/78/50/569317850.db2.gz AGTCKIQXCWJTOE-MSOLQXFVSA-N 0 0 426.822 3.938 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309619 569359938 /nfs/dbraw/zinc/35/99/38/569359938.db2.gz IDNPQEOMYDTPMY-QFIPXVFZSA-N 0 0 438.524 3.664 50 30 IHEARN C[C@H]1c2cc(Cl)c(Cl)cc2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095413203 569365316 /nfs/dbraw/zinc/36/53/16/569365316.db2.gz RDSRLUBIMNTNOK-ZDUSSCGKSA-N 0 0 437.348 3.926 50 30 IHEARN C=CCn1c(COC)nnc1SCc1ccccc1C(=O)NCc1ccc(F)cc1 ZINC000096287164 569390330 /nfs/dbraw/zinc/39/03/30/569390330.db2.gz AOXQWDUQRXAKRP-UHFFFAOYSA-N 0 0 426.517 3.972 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000002487265 569405169 /nfs/dbraw/zinc/40/51/69/569405169.db2.gz WGTKKMVXJWPBBL-PKOBYXMFSA-N 0 0 430.526 3.862 50 30 IHEARN N#Cc1c(Br)cccc1S(=O)(=O)N(Cc1cccs1)C[C@H]1CCCO1 ZINC000225833265 569409288 /nfs/dbraw/zinc/40/92/88/569409288.db2.gz SQXIWOQTJCLLRZ-CYBMUJFWSA-N 0 0 441.372 3.752 50 30 IHEARN COc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000002618547 569410496 /nfs/dbraw/zinc/41/04/96/569410496.db2.gz WZFUPXSVJXAXMR-QHCPKHFHSA-N 0 0 436.537 3.541 50 30 IHEARN C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)s1 ZINC000002629178 569411981 /nfs/dbraw/zinc/41/19/81/569411981.db2.gz BVTVQNQISXXYNB-UHFFFAOYSA-N 0 0 446.579 3.894 50 30 IHEARN C=CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2F)c2cc(Br)ccc21 ZINC000003044146 569438596 /nfs/dbraw/zinc/43/85/96/569438596.db2.gz BYEZIZDNHBTDKB-JWGURIENSA-N 0 0 433.306 3.812 50 30 IHEARN CSCC[C@@H](C(=O)[C@@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329626 569446392 /nfs/dbraw/zinc/44/63/92/569446392.db2.gz JJBLBINLDWSIGL-WBVHZDCISA-N 0 0 435.530 3.890 50 30 IHEARN N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 ZINC000003451152 569451679 /nfs/dbraw/zinc/45/16/79/569451679.db2.gz DEDYMXLKPRMKPQ-MRXNPFEDSA-N 0 0 443.529 3.927 50 30 IHEARN C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000031817386 569457985 /nfs/dbraw/zinc/45/79/85/569457985.db2.gz UJBHMEZMEGQNMI-HSZRJFAPSA-N 0 0 432.524 3.740 50 30 IHEARN COc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1 ZINC000067245096 569465818 /nfs/dbraw/zinc/46/58/18/569465818.db2.gz RYBHYUPORPXOCR-UHFFFAOYSA-N 0 0 427.507 3.706 50 30 IHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCC(c2ccccc2)=N1 ZINC000008707398 569470607 /nfs/dbraw/zinc/47/06/07/569470607.db2.gz ZGDZEYXHNSOEMS-UHFFFAOYSA-N 0 0 438.940 3.965 50 30 IHEARN Cc1cc(Br)ccc1OCC(=O)ONC(=N)c1ccc(Br)cc1 ZINC000008768488 569474914 /nfs/dbraw/zinc/47/49/14/569474914.db2.gz HETHQFDQPQUMPO-UHFFFAOYSA-N 0 0 442.107 3.763 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)s1 ZINC000008827181 569477630 /nfs/dbraw/zinc/47/76/30/569477630.db2.gz QEVSITQIKYCKLO-SFHVURJKSA-N 0 0 440.500 3.764 50 30 IHEARN C=CCOC(=O)c1nc(NC(=O)CSc2nnc3ccc4ccccc4n32)sc1C ZINC000008845918 569478963 /nfs/dbraw/zinc/47/89/63/569478963.db2.gz MQAGRFXWUFDNHS-UHFFFAOYSA-N 0 0 439.522 3.721 50 30 IHEARN COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1Oc1nc(Cl)ncc1F ZINC000008860790 569479936 /nfs/dbraw/zinc/47/99/36/569479936.db2.gz UJNMNSYQEZGRMU-PGGKNCGUSA-N 0 0 426.791 3.700 50 30 IHEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(N(C)C)cc3)nc(Nc3ccccc3)n2)n1 ZINC000008872086 569480877 /nfs/dbraw/zinc/48/08/77/569480877.db2.gz ODTYVLAKHGPDSZ-BUVRLJJBSA-N 0 0 427.516 3.930 50 30 IHEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccoc1C ZINC000008895321 569483787 /nfs/dbraw/zinc/48/37/87/569483787.db2.gz JBBJQJKFYMJUCD-AWEZNQCLSA-N 0 0 437.525 3.889 50 30 IHEARN C[C@@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccccc1C#N ZINC000008929064 569487407 /nfs/dbraw/zinc/48/74/07/569487407.db2.gz RRXLHFPNLMQISM-OAHLLOKOSA-N 0 0 439.427 3.543 50 30 IHEARN CCOC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)c1 ZINC000008992310 569495356 /nfs/dbraw/zinc/49/53/56/569495356.db2.gz SPGMHWZWOUFQEA-UHFFFAOYSA-N 0 0 435.505 3.712 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1 ZINC000009008911 569496326 /nfs/dbraw/zinc/49/63/26/569496326.db2.gz ANPMUMMLZVUAIG-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009187850 569510436 /nfs/dbraw/zinc/51/04/36/569510436.db2.gz CZDYLJDXGCWRDW-IOGQSSPCSA-N 0 0 434.970 3.574 50 30 IHEARN CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(nc3c(C)cccn3c2=O)n1C(C)C ZINC000009222267 569512685 /nfs/dbraw/zinc/51/26/85/569512685.db2.gz CTUNWHRHPSUIFO-XAYXJRQQSA-N 0 0 441.491 3.550 50 30 IHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009263300 569517074 /nfs/dbraw/zinc/51/70/74/569517074.db2.gz MILYLSYTIBKJDU-UHFFFAOYSA-N 0 0 438.509 3.523 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009272873 569517990 /nfs/dbraw/zinc/51/79/90/569517990.db2.gz KDPHSEFCTODMJU-UNMCSNQZSA-N 0 0 437.492 3.851 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009272903 569518067 /nfs/dbraw/zinc/51/80/67/569518067.db2.gz OIAVDSPVMVBSCA-FQEVSTJZSA-N 0 0 434.404 3.975 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC ZINC000009289953 569519653 /nfs/dbraw/zinc/51/96/53/569519653.db2.gz NNZRBAIATRJXQH-AWEZNQCLSA-N 0 0 438.509 3.988 50 30 IHEARN COc1ccc(NC=C2C(=O)c3ccc(OC)cc3O[C@@]2(O)C(F)(F)C(F)F)cc1 ZINC000009303372 569521001 /nfs/dbraw/zinc/52/10/01/569521001.db2.gz XJMQNJAXEFCJTE-XMUSRXTASA-N 0 0 427.350 3.864 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009313393 569521911 /nfs/dbraw/zinc/52/19/11/569521911.db2.gz UESRJSOMTMLJAA-JOCHJYFZSA-N 0 0 446.434 3.770 50 30 IHEARN CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S ZINC000009346214 569524176 /nfs/dbraw/zinc/52/41/76/569524176.db2.gz OUMOVKGKKKARCN-HIXWQLQUSA-N 0 0 444.626 3.946 50 30 IHEARN CCn1cc(/C=C2/Oc3c(ccc(OS(C)(=O)=O)c3C)C2=O)c2cc(OC)ccc21 ZINC000009423056 569532963 /nfs/dbraw/zinc/53/29/63/569532963.db2.gz GVHNSXOVJYDNDC-KEBDBYFISA-N 0 0 427.478 3.933 50 30 IHEARN CCCn1nc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c2ccccc2c1=O ZINC000009452407 569536551 /nfs/dbraw/zinc/53/65/51/569536551.db2.gz VWPZXBCEMRWCRV-UHFFFAOYSA-N 0 0 446.507 3.527 50 30 IHEARN C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O ZINC000009469833 569538863 /nfs/dbraw/zinc/53/88/63/569538863.db2.gz FKMVWCVLBGYHFI-VWLOTQADSA-N 0 0 440.459 3.951 50 30 IHEARN C=CCN(C(=O)CSc1nc2n[nH]cc2c(=O)n1-c1ccccc1C)c1ccccc1 ZINC000009490043 569540075 /nfs/dbraw/zinc/54/00/75/569540075.db2.gz QLRWEJJLZFVVAR-UHFFFAOYSA-N 0 0 431.521 3.729 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1C#N ZINC000009578676 569548402 /nfs/dbraw/zinc/54/84/02/569548402.db2.gz ZYHGWVCHUPIDNK-KRWDZBQOSA-N 0 0 436.541 3.672 50 30 IHEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)NCCc1ccc(F)cc1 ZINC000009683740 569560430 /nfs/dbraw/zinc/56/04/30/569560430.db2.gz RRTJIGSHJPDQDJ-UHFFFAOYSA-N 0 0 431.920 3.826 50 30 IHEARN COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009691317 569561010 /nfs/dbraw/zinc/56/10/10/569561010.db2.gz KLXBCEROEOSCAI-UHFFFAOYSA-N 0 0 433.917 3.928 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(Cl)cc1 ZINC000009969615 569576107 /nfs/dbraw/zinc/57/61/07/569576107.db2.gz IUSZINPSURETBD-RNODOKPDSA-N 0 0 427.884 3.888 50 30 IHEARN CCOc1cc(CN=Nc2nc(-c3cccc(S(=O)(=O)N(C)C)c3)cs2)ccc1O ZINC000017196783 569584486 /nfs/dbraw/zinc/58/44/86/569584486.db2.gz MRMQMQZZSXSMCL-CIAFOILYSA-N 0 0 446.554 3.611 50 30 IHEARN CC(C)c1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1CCC2 ZINC000013607274 132351431 /nfs/dbraw/zinc/35/14/31/132351431.db2.gz LAILWIMHITZQOZ-UHFFFAOYSA-N 0 0 437.975 3.979 50 30 IHEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)Nc3ccccc3)CC1)CCC2 ZINC000013608910 132351618 /nfs/dbraw/zinc/35/16/18/132351618.db2.gz XNPRIYZLGCLFOM-UHFFFAOYSA-N 0 0 437.547 3.870 50 30 IHEARN C#CCOc1cc(Br)c(C=Cc2cc(C(F)(F)F)nc(=O)[nH]2)cc1OC ZINC000008856085 518317730 /nfs/dbraw/zinc/31/77/30/518317730.db2.gz WJTQMGJLANCMNF-SNAWJCMRSA-N 0 0 429.192 3.742 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)cc1 ZINC000046017439 518329405 /nfs/dbraw/zinc/32/94/05/518329405.db2.gz KSYUOPDRIXXITD-GOSISDBHSA-N 0 0 449.507 3.698 50 30 IHEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)NC1=S ZINC000022108937 518831855 /nfs/dbraw/zinc/83/18/55/518831855.db2.gz DUQZIDGCDRFHLR-UVTDQMKNSA-N 0 0 431.311 3.830 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Cl)ccc4N3[C@@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000248136071 518848073 /nfs/dbraw/zinc/84/80/73/518848073.db2.gz MXSBLONLZBEEEB-MYGLTJDJSA-N 0 0 448.906 3.603 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)c(F)c4)cs3)cc2C1=O ZINC000012819073 518850819 /nfs/dbraw/zinc/85/08/19/518850819.db2.gz HFNGCSKOGQFABZ-UHFFFAOYSA-N 0 0 437.452 3.992 50 30 IHEARN C=CCNC(=O)COc1cc(C(F)(F)F)nc2ccc(I)cc21 ZINC000253426541 518894226 /nfs/dbraw/zinc/89/42/26/518894226.db2.gz WVSYLEGKMNJUCU-UHFFFAOYSA-N 0 0 436.171 3.539 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035871959 518920472 /nfs/dbraw/zinc/92/04/72/518920472.db2.gz LVZOPFCYQKPYAT-DENIHFKCSA-N 0 0 440.469 3.747 50 30 IHEARN C=CCNC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000012338503 518935751 /nfs/dbraw/zinc/93/57/51/518935751.db2.gz ZQUWMGLBLODDJD-OVKIHRCZSA-N 0 0 434.495 3.999 50 30 IHEARN C=CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000036145945 518988330 /nfs/dbraw/zinc/98/83/30/518988330.db2.gz QFWFRZYIHYOJMR-LEWJYISDSA-N 0 0 430.495 3.832 50 30 IHEARN C=CCOc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c1 ZINC000055091169 519051632 /nfs/dbraw/zinc/05/16/32/519051632.db2.gz ZTBKRIYKJCCPBZ-JOCHJYFZSA-N 0 0 435.568 3.687 50 30 IHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3nc(C)c(C(=O)OCC)s3)cs2)c1C ZINC000033019268 519123052 /nfs/dbraw/zinc/12/30/52/519123052.db2.gz XOEYZAFFVLYERK-UHFFFAOYSA-N 0 0 445.570 3.797 50 30 IHEARN C=CCc1cc(OCC)cc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1O ZINC000040149264 519134363 /nfs/dbraw/zinc/13/43/63/519134363.db2.gz LGUFNBLSVLYIDP-UHFFFAOYSA-N 0 0 437.584 3.893 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@H](C)C(=O)N1CCNC1=O ZINC000025709171 519183402 /nfs/dbraw/zinc/18/34/02/519183402.db2.gz JWEJHMGBJWROJD-MRXNPFEDSA-N 0 0 443.573 3.507 50 30 IHEARN C=CCn1c(SCC(=O)NC2CCCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000012695727 519205618 /nfs/dbraw/zinc/20/56/18/519205618.db2.gz MITVWAGKIQIGME-IBGZPJMESA-N 0 0 428.558 3.908 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cnccn1 ZINC000002323284 519215539 /nfs/dbraw/zinc/21/55/39/519215539.db2.gz CNAGDUINZZEEKK-UHFFFAOYSA-N 0 0 445.346 3.723 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320026 519221959 /nfs/dbraw/zinc/22/19/59/519221959.db2.gz BTOFXLNXMLSSSW-UHFFFAOYSA-N 0 0 429.571 3.616 50 30 IHEARN C=CCn1c(Sc2cc(C)nc3ncnn32)nnc1-c1ccc(Br)cc1 ZINC000048301390 519259453 /nfs/dbraw/zinc/25/94/53/519259453.db2.gz IKGQKIPFEPQOPI-UHFFFAOYSA-N 0 0 428.319 3.791 50 30 IHEARN CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F ZINC000020568764 519366738 /nfs/dbraw/zinc/36/67/38/519366738.db2.gz RDKXNPXSQCRPMG-OAQYLSRUSA-N 0 0 434.414 3.535 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cc(C)ccc2C)NCc2ccccn2)cc1 ZINC000015828046 519675333 /nfs/dbraw/zinc/67/53/33/519675333.db2.gz GLNMWFQQZAOVLU-UHFFFAOYSA-N 0 0 429.524 3.542 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 ZINC000022124251 519807693 /nfs/dbraw/zinc/80/76/93/519807693.db2.gz LVIVRTLEWDVYFY-WAIKUNEKSA-N 0 0 438.484 3.807 50 30 IHEARN CCCCCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc21 ZINC000002933417 520055766 /nfs/dbraw/zinc/05/57/66/520055766.db2.gz RITNSNKKVSGSJC-QGZVFWFLSA-N 0 0 447.601 3.791 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000035898359 520211554 /nfs/dbraw/zinc/21/15/54/520211554.db2.gz FRSIDGJIMUSBHC-YFZFPPMRSA-N 0 0 441.524 3.652 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000687128 520494757 /nfs/dbraw/zinc/49/47/57/520494757.db2.gz XYGMOSFUBXCWFN-OAQYLSRUSA-N 0 0 427.497 3.788 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036258348 520536558 /nfs/dbraw/zinc/53/65/58/520536558.db2.gz FYEFFDGBZIPQRG-VCHYOVAHSA-N 0 0 425.462 3.968 50 30 IHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(OC)cc4)CC3)o2)cc1 ZINC000012418417 520812684 /nfs/dbraw/zinc/81/26/84/520812684.db2.gz DZEILYAJZPWRII-UHFFFAOYSA-N 0 0 432.480 3.583 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OCC)cc1 ZINC000230040151 521090335 /nfs/dbraw/zinc/09/03/35/521090335.db2.gz WXGQZUHJFQKJAR-NMMYMHLASA-N 0 0 433.504 3.879 50 30 IHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1 ZINC000013551448 521110382 /nfs/dbraw/zinc/11/03/82/521110382.db2.gz ZMSXHUBTNVBIIN-YBNTXHARSA-N 0 0 428.489 3.565 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000012320239 521235841 /nfs/dbraw/zinc/23/58/41/521235841.db2.gz LNPSSBMPBPXQBP-UQIDSAAFSA-N 0 0 441.524 3.650 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000100216550 521510895 /nfs/dbraw/zinc/51/08/95/521510895.db2.gz KKPVBBCUOMCYRP-PJXFJRINSA-N 0 0 429.473 3.593 50 30 IHEARN COc1cc(C2N=NC(=S)N2N=CC=Cc2ccccc2[N+](=O)[O-])cc(OC)c1OC ZINC000017016429 521908564 /nfs/dbraw/zinc/90/85/64/521908564.db2.gz NYQZJFZXVVICMT-BPZAUWNOSA-N 0 0 441.469 3.715 50 30 IHEARN COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O ZINC000013598146 521987796 /nfs/dbraw/zinc/98/77/96/521987796.db2.gz UJBOQTSCAQOGJW-WSDLNYQXSA-N 0 0 438.753 3.968 50 30 IHEARN CN(C)c1ccc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)s1 ZINC000101099597 522132558 /nfs/dbraw/zinc/13/25/58/522132558.db2.gz MYTJFOPYGNKTSB-AQTBWJFISA-N 0 0 425.535 3.637 50 30 IHEARN CNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000068572834 522687195 /nfs/dbraw/zinc/68/71/95/522687195.db2.gz ISGUMSWCIOASNA-UHFFFAOYSA-N 0 0 442.160 3.657 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000100914875 522898231 /nfs/dbraw/zinc/89/82/31/522898231.db2.gz IEEUZSVOEVZJAU-NJYVYQBISA-N 0 0 448.450 3.823 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(OC)c(OC)c4)CC3=O)n2)cc1 ZINC000008991626 523161120 /nfs/dbraw/zinc/16/11/20/523161120.db2.gz ZVVMMHSAGMKKPQ-UHFFFAOYSA-N 0 0 437.521 3.548 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 ZINC000012418690 523405771 /nfs/dbraw/zinc/40/57/71/523405771.db2.gz VGDWVHIIFCFGQL-KPKJPENVSA-N 0 0 428.492 3.996 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(F)c2)cc1OC ZINC000032972380 523546779 /nfs/dbraw/zinc/54/67/79/523546779.db2.gz RHCCVHBQXOSUHZ-UHFFFAOYSA-N 0 0 439.491 3.591 50 30 IHEARN CC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366867 523607255 /nfs/dbraw/zinc/60/72/55/523607255.db2.gz ZPDGXCIMQQTTNE-GIUUDRRCSA-N 0 0 427.526 3.957 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009313099 523793218 /nfs/dbraw/zinc/79/32/18/523793218.db2.gz KQWVOYYURHSFNN-GOSISDBHSA-N 0 0 446.297 3.682 50 30 IHEARN COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OCC(=O)NCc1ccccc1 ZINC000001129709 523883602 /nfs/dbraw/zinc/88/36/02/523883602.db2.gz ROFADHVVHHXXAF-UHFFFAOYSA-N 0 0 427.456 3.853 50 30 IHEARN COC(=O)[C@]1(c2ccccc2)CCN(C(=O)Cc2csc(NC(=O)c3ccccc3)n2)C1 ZINC000328592572 524017932 /nfs/dbraw/zinc/01/79/32/524017932.db2.gz DUVLOMKUPCXLSY-XMMPIXPASA-N 0 0 449.532 3.665 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O ZINC000036748813 524034004 /nfs/dbraw/zinc/03/40/04/524034004.db2.gz GIJVFVOBIYBLKD-BKVHRCCISA-N 0 0 437.927 3.988 50 30 IHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)c1 ZINC000013568599 524174379 /nfs/dbraw/zinc/17/43/79/524174379.db2.gz CYKMHCATWYTOIQ-MAUKXSAKSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1 ZINC000009559877 524909997 /nfs/dbraw/zinc/90/99/97/524909997.db2.gz FTCFCYFBPCFZLK-RDTXWAMCSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc(S(=O)(=O)N/N=C\c2ccccc2OCc2cccc(C)c2)cc1OC ZINC000032577553 525017916 /nfs/dbraw/zinc/01/79/16/525017916.db2.gz MJCKDAZKPBJSLD-IWIPYMOSSA-N 0 0 440.521 3.904 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096101660 525222147 /nfs/dbraw/zinc/22/21/47/525222147.db2.gz WMZCQHYNAAIUSY-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1 ZINC000049574698 525285012 /nfs/dbraw/zinc/28/50/12/525285012.db2.gz SXJJYCHRRXJGOO-NRFANRHFSA-N 0 0 446.463 3.886 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198958 525399790 /nfs/dbraw/zinc/39/97/90/525399790.db2.gz SCMSUHXYTJEOIW-HXOBKFHXSA-N 0 0 445.523 3.910 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)c1 ZINC000012418753 525762940 /nfs/dbraw/zinc/76/29/40/525762940.db2.gz VOAOOJDXEHXUDD-BJMVGYQFSA-N 0 0 432.455 3.827 50 30 IHEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)c1 ZINC000021799693 525804303 /nfs/dbraw/zinc/80/43/03/525804303.db2.gz UFAJSSCFCFHKJO-ZHACJKMWSA-N 0 0 444.491 3.696 50 30 IHEARN Cc1ccc(-c2nn3c(SCC#N)nc4ccc(Br)cc4c3nc2=O)cc1 ZINC000095469513 525843250 /nfs/dbraw/zinc/84/32/50/525843250.db2.gz BYNLIYSCWPWTNT-UHFFFAOYSA-N 0 0 438.310 3.991 50 30 IHEARN Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)coc2c1C ZINC000035392838 526122574 /nfs/dbraw/zinc/12/25/74/526122574.db2.gz KCRCWVKYZBHMEL-UHFFFAOYSA-N 0 0 425.510 3.701 50 30 IHEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000013686122 526196728 /nfs/dbraw/zinc/19/67/28/526196728.db2.gz XSSKXJDHFLHRAH-KZKMUKRCSA-N 0 0 430.917 3.689 50 30 IHEARN O=C(OCCOCCNC1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000100932918 526420126 /nfs/dbraw/zinc/42/01/26/526420126.db2.gz KNGBHSDNNLVHDU-UHFFFAOYSA-N 0 0 434.275 3.633 50 30 IHEARN N#CCCN(C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)c1ccccc1 ZINC000065565055 526447462 /nfs/dbraw/zinc/44/74/62/526447462.db2.gz JEKUMVMMGPATRC-UHFFFAOYSA-N 0 0 440.297 3.772 50 30 IHEARN N#CCCN(C(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1cccc(Cl)c1 ZINC000012767179 526447920 /nfs/dbraw/zinc/44/79/20/526447920.db2.gz FAVDMQUSBVZHPR-UHFFFAOYSA-N 0 0 440.931 3.643 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000012323154 526485008 /nfs/dbraw/zinc/48/50/08/526485008.db2.gz RYEFSGQHKKEJGU-QFIPXVFZSA-N 0 0 446.507 3.987 50 30 IHEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1 ZINC000095406724 526496691 /nfs/dbraw/zinc/49/66/91/526496691.db2.gz YRJVLEJFNAYODX-KRWDZBQOSA-N 0 0 446.370 3.883 50 30 IHEARN O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1 ZINC000001204475 526946337 /nfs/dbraw/zinc/94/63/37/526946337.db2.gz WDGFEGWWPXHNAI-OEAKJJBVSA-N 0 0 443.912 3.670 50 30 IHEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1cccnc1 ZINC000008642993 527136503 /nfs/dbraw/zinc/13/65/03/527136503.db2.gz FFYKTPGZCMFAQI-UHFFFAOYSA-N 0 0 427.327 3.680 50 30 IHEARN O=[N+]([O-])c1ccc(N=NCCc2nnnn2-c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000012367637 527358746 /nfs/dbraw/zinc/35/87/46/527358746.db2.gz DSVPDGCKBDDOJF-LPYMAVHISA-N 0 0 444.411 3.786 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000012931917 527370949 /nfs/dbraw/zinc/37/09/49/527370949.db2.gz VSDJFXALRQAUIT-UHFFFAOYSA-N 0 0 436.537 3.770 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000013690096 527607243 /nfs/dbraw/zinc/60/72/43/527607243.db2.gz WRYXFHHJIOOFET-FQEVSTJZSA-N 0 0 436.899 3.864 50 30 IHEARN CCOC(=O)c1cs/c(=N/N=C/c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1 ZINC000000704243 555544386 /nfs/dbraw/zinc/54/43/86/555544386.db2.gz GZXYSPLAJMYTIP-BXBPIDJQSA-N 0 0 441.509 3.676 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000000707712 555545399 /nfs/dbraw/zinc/54/53/99/555545399.db2.gz JOZQMIYURFCWEQ-KSFYIVLOSA-N 0 0 439.508 3.742 50 30 biogenic IHEARN COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NOC(=O)c1ccco1 ZINC000001042786 555610149 /nfs/dbraw/zinc/61/01/49/555610149.db2.gz WFHROPJBNWSUCM-UHFFFAOYSA-N 0 0 425.180 3.530 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000001386740 555693234 /nfs/dbraw/zinc/69/32/34/555693234.db2.gz PRXFMTTUJTWQJI-ZCNNSNEGSA-N 0 0 434.423 3.515 50 30 IHEARN CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002259634 555763511 /nfs/dbraw/zinc/76/35/11/555763511.db2.gz NEARVXUFLXYVLU-FQEVSTJZSA-N 0 0 447.514 3.902 50 30 IHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1 ZINC000008397370 556164154 /nfs/dbraw/zinc/16/41/54/556164154.db2.gz OMAAUTZVNRYPJR-LTNVFZTJSA-N 0 0 445.342 3.763 50 30 IHEARN O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000008445305 556179679 /nfs/dbraw/zinc/17/96/79/556179679.db2.gz CTJJXLNPGXJAGU-UHFFFAOYSA-N 0 0 440.275 3.901 50 30 IHEARN COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000008456356 556186211 /nfs/dbraw/zinc/18/62/11/556186211.db2.gz ZKKUAXMYCWXKSZ-YDZHTSKRSA-N 0 0 430.472 3.578 50 30 IHEARN CCN1C(=O)/C(=C\c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000097455160 556201424 /nfs/dbraw/zinc/20/14/24/556201424.db2.gz MRIXSVTUSPPUAZ-WVTXTPTHSA-N 0 0 441.328 3.723 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000008740799 556206576 /nfs/dbraw/zinc/20/65/76/556206576.db2.gz SOHVKWLJLKTVMY-NRFANRHFSA-N 0 0 430.460 3.877 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008926685 556234392 /nfs/dbraw/zinc/23/43/92/556234392.db2.gz VGHONIAQXJZECM-IBGZPJMESA-N 0 0 431.872 3.582 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000008926686 556234480 /nfs/dbraw/zinc/23/44/80/556234480.db2.gz WHGFFTPYUSUXIH-LJQANCHMSA-N 0 0 431.872 3.669 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009065244 556244584 /nfs/dbraw/zinc/24/45/84/556244584.db2.gz RRYDQCJFOVDQPP-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009236376 556263863 /nfs/dbraw/zinc/26/38/63/556263863.db2.gz WOEUURYPPQFOLX-UNMCSNQZSA-N 0 0 436.508 3.519 50 30 IHEARN COc1cc(OC)c(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br ZINC000009334868 556283180 /nfs/dbraw/zinc/28/31/80/556283180.db2.gz ODLORVASSXJCIJ-LSFURLLWSA-N 0 0 448.342 3.999 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009450644 556292735 /nfs/dbraw/zinc/29/27/35/556292735.db2.gz ACJHDSRBMKRDNF-QVKFZJNVSA-N 0 0 432.480 3.720 50 30 IHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000009559928 556298881 /nfs/dbraw/zinc/29/88/81/556298881.db2.gz HFELAMOWANQNQS-MAUKXSAKSA-N 0 0 437.492 3.725 50 30 IHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009601075 556302473 /nfs/dbraw/zinc/30/24/73/556302473.db2.gz XAVXJKWDKMOGRM-JOGXUEJDSA-N 0 0 429.473 3.593 50 30 IHEARN Cc1ccc2occ([C@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000009680305 556306219 /nfs/dbraw/zinc/30/62/19/556306219.db2.gz JEDNMHWFYJYRNP-MWTRTKDXSA-N 0 0 449.503 3.792 50 30 biogenic IHEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)cc3)C(=O)N2CC)cc1 ZINC000013843767 556318122 /nfs/dbraw/zinc/31/81/22/556318122.db2.gz STJZBMRFGQEPLG-IECUCWQJSA-N 0 0 430.551 3.939 50 30 IHEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccccc2N2CCCC2=O)CC1 ZINC000032806935 556368553 /nfs/dbraw/zinc/36/85/53/556368553.db2.gz MSMKEETXNZHWST-UHFFFAOYSA-N 0 0 445.479 3.788 50 30 IHEARN C=CCn1c(SCCC(=O)NC2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000032871047 556472345 /nfs/dbraw/zinc/47/23/45/556472345.db2.gz WEDJRRYZMLQPLP-IBGZPJMESA-N 0 0 428.558 3.908 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000033936444 556569955 /nfs/dbraw/zinc/56/99/55/556569955.db2.gz XVEGRUSQXQAACN-QHLBDZCJSA-N 0 0 431.916 3.906 50 30 IHEARN Cc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@@]23c2ccccc2NC3=O)cc1 ZINC000015972138 556570014 /nfs/dbraw/zinc/57/00/14/556570014.db2.gz YATTZYRYRHPMLV-NVQXNPDNSA-N 0 0 437.455 3.978 50 30 IHEARN COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000016051083 556581247 /nfs/dbraw/zinc/58/12/47/556581247.db2.gz MQQNBPCAZXDMGU-RUDMXATFSA-N 0 0 434.286 3.526 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(OC)c2)c1C ZINC000032971574 556589358 /nfs/dbraw/zinc/58/93/58/556589358.db2.gz PCIICBIGNQLHHV-UHFFFAOYSA-N 0 0 448.571 3.993 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)cc1)NCCc1c(C)nn(C)c1C ZINC000032973794 556595011 /nfs/dbraw/zinc/59/50/11/556595011.db2.gz OTEXTLUJSFWCSM-UHFFFAOYSA-N 0 0 437.519 3.934 50 30 IHEARN COc1ccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc1OC ZINC000017113594 556668095 /nfs/dbraw/zinc/66/80/95/556668095.db2.gz GXAZUSYIOLDBHT-QGZVFWFLSA-N 0 0 427.526 3.852 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000017180142 556671799 /nfs/dbraw/zinc/67/17/99/556671799.db2.gz PNVSVGLOGQCMIH-QFIPXVFZSA-N 0 0 439.508 3.960 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000011907222 556671902 /nfs/dbraw/zinc/67/19/02/556671902.db2.gz NRUZOIJKHKPOIX-NPWLIUPYSA-N 0 0 448.997 3.964 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011913825 556672711 /nfs/dbraw/zinc/67/27/11/556672711.db2.gz RACZKQLAVFTJKK-FPOVZHCZSA-N 0 0 439.533 3.575 50 30 IHEARN COCCN1C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252629451 556693498 /nfs/dbraw/zinc/69/34/98/556693498.db2.gz UGEYVDKQASOTCK-GXTKKWAKSA-N 0 0 428.510 3.963 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1 ZINC000013724339 556719005 /nfs/dbraw/zinc/71/90/05/556719005.db2.gz VNXQGZJTTDXQNJ-IBGZPJMESA-N 0 0 439.903 3.545 50 30 IHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O)N1CCOCC1 ZINC000013770074 556730419 /nfs/dbraw/zinc/73/04/19/556730419.db2.gz RUBNGTSRZWVNCF-WQRHYEAKSA-N 0 0 430.254 3.896 50 30 IHEARN N#Cc1nccnc1N1CCC(CNC(=O)C2c3ccccc3Oc3ccccc32)CC1 ZINC000206603705 556799089 /nfs/dbraw/zinc/79/90/89/556799089.db2.gz YWZLMCNBJFTYEW-UHFFFAOYSA-N 0 0 425.492 3.619 50 30 IHEARN N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc(F)cc1 ZINC000002618036 556800225 /nfs/dbraw/zinc/80/02/25/556800225.db2.gz ZFYBNVZVSCGAQQ-UHFFFAOYSA-N 0 0 426.429 3.643 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1F ZINC000002622892 556800521 /nfs/dbraw/zinc/80/05/21/556800521.db2.gz AKNNIWGYXHDIQY-UHFFFAOYSA-N 0 0 430.892 3.972 50 30 IHEARN CCCCCCCCCCn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944164 556815162 /nfs/dbraw/zinc/81/51/62/556815162.db2.gz MWLRRQAQRWUVIV-LFVJCYFKSA-N 0 0 440.548 3.716 50 30 biogenic IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019804950 556917942 /nfs/dbraw/zinc/91/79/42/556917942.db2.gz HHOZRFFOHFQWQF-XDHUDOTRSA-N 0 0 447.487 3.959 50 30 IHEARN N#Cc1c(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cccc1S(N)(=O)=O ZINC000097104032 556987373 /nfs/dbraw/zinc/98/73/73/556987373.db2.gz HLLOTJHTMLQQNA-UHFFFAOYSA-N 0 0 429.505 3.670 50 30 IHEARN Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C#N)c5)n4ccn3n2)cc1 ZINC000045971295 557014221 /nfs/dbraw/zinc/01/42/21/557014221.db2.gz CGPOTOWGOZITGW-UHFFFAOYSA-N 0 0 439.504 3.955 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2Cl)c1 ZINC000046131968 557040169 /nfs/dbraw/zinc/04/01/69/557040169.db2.gz PJCNUUUBTBSSRW-SFHVURJKSA-N 0 0 428.920 3.984 50 30 IHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Cl)c2C)cc1 ZINC000046133944 557040792 /nfs/dbraw/zinc/04/07/92/557040792.db2.gz BUSOXGJBVGIEBQ-UHFFFAOYSA-N 0 0 428.964 3.741 50 30 IHEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCN2CCOCC2)cc1 ZINC000046134219 557040968 /nfs/dbraw/zinc/04/09/68/557040968.db2.gz YTVJEMSKSRFFAQ-UHFFFAOYSA-N 0 0 428.964 3.994 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1 ZINC000017250756 557042401 /nfs/dbraw/zinc/04/24/01/557042401.db2.gz VJJLGPAVXCRHRM-YCRPNKLZSA-N 0 0 449.532 3.937 50 30 IHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 ZINC000046133194 557043007 /nfs/dbraw/zinc/04/30/07/557043007.db2.gz SPLXTOPHIBMFGS-MRXNPFEDSA-N 0 0 435.402 3.811 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000017296862 557046755 /nfs/dbraw/zinc/04/67/55/557046755.db2.gz DBNAZTGXLFNXNM-GCJKJVERSA-N 0 0 425.437 3.931 50 30 IHEARN CCc1ccccc1O[C@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@@H]1c1ccc(C#N)cc1 ZINC000048235814 557047179 /nfs/dbraw/zinc/04/71/79/557047179.db2.gz NBNPIRVBEMRIHP-DNQXCXABSA-N 0 0 433.552 3.562 50 30 IHEARN C=CCNC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 ZINC000002677505 557119571 /nfs/dbraw/zinc/11/95/71/557119571.db2.gz SOLHHVFRIHNQBS-UHFFFAOYSA-N 0 0 430.526 3.821 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000017837966 557125150 /nfs/dbraw/zinc/12/51/50/557125150.db2.gz ZXPPCUMGQXIGHS-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000017843639 557125976 /nfs/dbraw/zinc/12/59/76/557125976.db2.gz BQGOMFRXDBENCQ-UHFFFAOYSA-N 0 0 446.580 3.522 50 30 IHEARN C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N(CCC#N)Cc2ccco2)o1 ZINC000024828243 557169522 /nfs/dbraw/zinc/16/95/22/557169522.db2.gz GJSGWKRYAYAMGL-AWEZNQCLSA-N 0 0 430.461 3.976 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(OC)cc1 ZINC000009302790 557185722 /nfs/dbraw/zinc/18/57/22/557185722.db2.gz QZXXSXJWOAHNGB-UHFFFAOYSA-N 0 0 428.543 3.599 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000009328294 557186959 /nfs/dbraw/zinc/18/69/59/557186959.db2.gz RLAOBTHCKJWXSP-MRXNPFEDSA-N 0 0 431.521 3.802 50 30 IHEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc2ncsc2c1 ZINC000100874570 557196798 /nfs/dbraw/zinc/19/67/98/557196798.db2.gz AXYDAFQNWJQLKP-VZCXRCSSSA-N 0 0 429.548 3.643 50 30 IHEARN CCOC(=O)CCc1c(C)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000000804099 557218403 /nfs/dbraw/zinc/21/84/03/557218403.db2.gz BAFITYGLRFXZQR-UHFFFAOYSA-N 0 0 426.494 3.770 50 30 IHEARN CCCCCCCCn1c(N=NCc2ccc(OCC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097969440 557231001 /nfs/dbraw/zinc/23/10/01/557231001.db2.gz YSBSGSIFCNFCFX-LFVJCYFKSA-N 0 0 440.548 3.629 50 30 IHEARN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC ZINC000101123765 557261019 /nfs/dbraw/zinc/26/10/19/557261019.db2.gz CJVFLIWDFMSQNF-TWGQILOBSA-N 0 0 436.489 3.728 50 30 IHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000101294444 557270198 /nfs/dbraw/zinc/27/01/98/557270198.db2.gz IDDTWOBLCWHIRP-AYWGPLOBSA-N 0 0 443.503 3.960 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314013 557272548 /nfs/dbraw/zinc/27/25/48/557272548.db2.gz ZYCZDIQXFPFVEO-ZHHPLPSFSA-N 0 0 443.503 3.960 50 30 IHEARN C=CCn1c(S[C@@H](C)c2nc(N)nc(Nc3ccccc3)n2)nc2ccccc2c1=O ZINC000024966671 557283104 /nfs/dbraw/zinc/28/31/04/557283104.db2.gz HIJRBBJANTYMLK-AWEZNQCLSA-N 0 0 431.525 3.947 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C/C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1 ZINC000033168333 557326397 /nfs/dbraw/zinc/32/63/97/557326397.db2.gz VVTOGGWFXYENAE-HFITWMCCSA-N 0 0 429.501 3.747 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2)s1 ZINC000102583519 557355502 /nfs/dbraw/zinc/35/55/02/557355502.db2.gz LTMRDIPFPMGEOS-QPAAHAPSSA-N 0 0 433.489 3.796 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102583318 557355576 /nfs/dbraw/zinc/35/55/76/557355576.db2.gz PROCOEZRDPNTEA-SELCWUDQSA-N 0 0 425.397 3.725 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102609920 557360947 /nfs/dbraw/zinc/36/09/47/557360947.db2.gz ZGVIQQHVOBJJRB-MRJHHRETSA-N 0 0 446.415 3.935 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000102692766 557364535 /nfs/dbraw/zinc/36/45/35/557364535.db2.gz WHTTZZJLPQDSPP-JBCNATCCSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102732117 557371728 /nfs/dbraw/zinc/37/17/28/557371728.db2.gz ROFYYBVMBJABSD-SELCWUDQSA-N 0 0 426.450 3.688 50 30 IHEARN COc1ccc(OC)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102732120 557371809 /nfs/dbraw/zinc/37/18/09/557371809.db2.gz ROFYYBVMBJABSD-GHNGSUTGSA-N 0 0 426.450 3.688 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(OC)c1 ZINC000102739476 557380082 /nfs/dbraw/zinc/38/00/82/557380082.db2.gz UABUOFUTRZPXBY-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN N#Cc1cc(C#N)c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc1N ZINC000023936951 557387723 /nfs/dbraw/zinc/38/77/23/557387723.db2.gz PHXOOYCCXAZNEK-HNNXBMFYSA-N 0 0 434.506 3.532 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102874019 557396238 /nfs/dbraw/zinc/39/62/38/557396238.db2.gz GNBHZKPTISLFQM-GHNGSUTGSA-N 0 0 430.298 3.562 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102889179 557405124 /nfs/dbraw/zinc/40/51/24/557405124.db2.gz MMRUJKBEVRLHHZ-MRJHHRETSA-N 0 0 425.481 3.638 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102885335 557409382 /nfs/dbraw/zinc/40/93/82/557409382.db2.gz NXPXXPYWZJRFKU-YDJIHCHBSA-N 0 0 432.432 3.704 50 30 IHEARN COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000103048156 557416680 /nfs/dbraw/zinc/41/66/80/557416680.db2.gz ZLCDAMMDWUITBR-LICLKQGHSA-N 0 0 442.449 3.766 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 ZINC000229942045 557834207 /nfs/dbraw/zinc/83/42/07/557834207.db2.gz BPOSQZXVLJVTMY-YEEBJNCVSA-N 0 0 441.524 3.650 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Cl)c1 ZINC000239347103 557844237 /nfs/dbraw/zinc/84/42/37/557844237.db2.gz MCQCVMPSGLKXNX-OYYNGEPBSA-N 0 0 431.916 3.905 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCc1ccco1)sc1c2CCCCC1 ZINC000001133405 562920675 /nfs/dbraw/zinc/92/06/75/562920675.db2.gz BNZNZBXLCBLLLZ-UHFFFAOYSA-N 0 0 429.567 3.914 50 30 IHEARN COc1ccc(NC(C)=C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000004295099 562943019 /nfs/dbraw/zinc/94/30/19/562943019.db2.gz RGNGHTDLZGVFBA-QNDYCBLQSA-N 0 0 445.313 3.938 50 30 IHEARN COc1ccc(NC(=S)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 ZINC000008688005 562963123 /nfs/dbraw/zinc/96/31/23/562963123.db2.gz JAURXXCDCNUAKD-UHFFFAOYSA-N 0 0 435.571 3.908 50 30 IHEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000008896285 562965858 /nfs/dbraw/zinc/96/58/58/562965858.db2.gz BJYVWVXOWCPMDG-OAQYLSRUSA-N 0 0 435.480 3.934 50 30 IHEARN COc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1 ZINC000009153030 562967942 /nfs/dbraw/zinc/96/79/42/562967942.db2.gz ZVYVOSNEWWQYCK-SFHVURJKSA-N 0 0 434.544 3.934 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000000959790 568646516 /nfs/dbraw/zinc/64/65/16/568646516.db2.gz DLBJIFXLGUARDF-HNNXBMFYSA-N 0 0 426.498 3.991 50 30 IHEARN CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1 ZINC000025282195 568650532 /nfs/dbraw/zinc/65/05/32/568650532.db2.gz UZUMMVOIWUCLLO-UHFFFAOYSA-N 0 0 446.536 3.890 50 30 IHEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1Cl ZINC000006010679 568740018 /nfs/dbraw/zinc/74/00/18/568740018.db2.gz CAAAGBCVQHEXOY-UXHMZNKVSA-N 0 0 429.929 3.807 50 30 IHEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O ZINC000003298044 568745506 /nfs/dbraw/zinc/74/55/06/568745506.db2.gz BLMGNWZBDHLQJY-UHFFFAOYSA-N 0 0 434.492 3.685 50 30 IHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(C(=O)OC)=C1C ZINC000003651994 568752785 /nfs/dbraw/zinc/75/27/85/568752785.db2.gz QZTVATIBVHRSGA-ZHZULCJRSA-N 0 0 434.492 3.739 50 30 IHEARN C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000006886408 568807243 /nfs/dbraw/zinc/80/72/43/568807243.db2.gz SMIODVSMKAWCIX-WJDWOHSUSA-N 0 0 441.281 3.989 50 30 IHEARN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 ZINC000008451773 568813165 /nfs/dbraw/zinc/81/31/65/568813165.db2.gz XULFJRVCKBHOOR-XSFVSMFZSA-N 0 0 436.489 3.772 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccncc1 ZINC000009145512 568817852 /nfs/dbraw/zinc/81/78/52/568817852.db2.gz MLIGECFPQFILKP-UHFFFAOYSA-N 0 0 438.538 3.875 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)C(=O)NC1=S ZINC000009260154 568818267 /nfs/dbraw/zinc/81/82/67/568818267.db2.gz VJIOPBGXFRELRM-CPNJWEJPSA-N 0 0 436.533 3.785 50 30 IHEARN O=C1N/C(=N/N=C/c2ccc3c(c2)OCCO3)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000001452956 568818769 /nfs/dbraw/zinc/81/87/69/568818769.db2.gz ZROSCVUDXGRESW-TVSCDJBNSA-N 0 0 449.504 3.937 50 30 IHEARN C=CCN(C(=O)/C=C/c1cnn(C)c1C)c1nc(C(F)(F)F)c(C(=O)OCC)s1 ZINC000013961459 568824481 /nfs/dbraw/zinc/82/44/81/568824481.db2.gz MCXIYBGZBBDEIP-BQYQJAHWSA-N 0 0 428.436 3.613 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)cc2C1=O ZINC000014188962 568824910 /nfs/dbraw/zinc/82/49/10/568824910.db2.gz BDOMLYSJGIVYDF-UHFFFAOYSA-N 0 0 428.492 3.543 50 30 IHEARN C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cc(OC)ccc1OC ZINC000016401025 568829693 /nfs/dbraw/zinc/82/96/93/568829693.db2.gz ZOUNFDXVCQVBPU-OAQYLSRUSA-N 0 0 439.537 3.700 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)C1=O ZINC000001066272 568832749 /nfs/dbraw/zinc/83/27/49/568832749.db2.gz NUIDVJYNPVKWNJ-QFIPXVFZSA-N 0 0 426.310 3.815 50 30 IHEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3cccc(C)c3)C2=O)SC1=S ZINC000001150476 568832983 /nfs/dbraw/zinc/83/29/83/568832983.db2.gz QRCLRBGKLXCTBB-VXPUYCOJSA-N 0 0 449.557 3.738 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(CC)cc2c1=O ZINC000001114223 568833089 /nfs/dbraw/zinc/83/30/89/568833089.db2.gz ZXEJKVGJDHMFNU-UHFFFAOYSA-N 0 0 445.566 3.954 50 30 IHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000001113445 568833254 /nfs/dbraw/zinc/83/32/54/568833254.db2.gz SXBYRMDUZOTVMC-UHFFFAOYSA-N 0 0 439.516 3.572 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000026532147 568862784 /nfs/dbraw/zinc/86/27/84/568862784.db2.gz RQRHPFHHSMZNEH-FNBYNPPRSA-N 0 0 440.594 3.564 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000016474700 568906728 /nfs/dbraw/zinc/90/67/28/568906728.db2.gz OPIVIYORLJELQT-CYBMUJFWSA-N 0 0 426.498 3.742 50 30 IHEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000064473856 568930641 /nfs/dbraw/zinc/93/06/41/568930641.db2.gz AKVDXAAHFSQHAD-UHFFFAOYSA-N 0 0 428.492 3.676 50 30 IHEARN C=CCOC[C@H](O)CN(Cc1ccc(F)cc1F)C[C@@H]1CC(c2ccccc2C)=NO1 ZINC000169678005 568990614 /nfs/dbraw/zinc/99/06/14/568990614.db2.gz QFWFRZYIHYOJMR-RTWAWAEBSA-N 0 0 430.495 3.832 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169679214 568990782 /nfs/dbraw/zinc/99/07/82/568990782.db2.gz LVZOPFCYQKPYAT-UGKGYDQZSA-N 0 0 440.469 3.747 50 30 IHEARN Cc1c2c(nn1C)n(CCC(=O)Nc1sc3c(c1C#N)CCCC3)c(=O)cc2C(F)F ZINC000036621421 569126190 /nfs/dbraw/zinc/12/61/90/569126190.db2.gz HRHLMWWDPCXKQG-UHFFFAOYSA-N 0 0 445.495 3.822 50 30 IHEARN CCc1cc2oc(=O)cc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)c2cc1Cl ZINC000036812492 569138108 /nfs/dbraw/zinc/13/81/08/569138108.db2.gz KQABSEGJUSYSJY-QHCPKHFHSA-N 0 0 435.867 3.848 50 30 IHEARN COc1cc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000016943773 569166949 /nfs/dbraw/zinc/16/69/49/569166949.db2.gz PRNQHBLUVRSMEP-OAQYLSRUSA-N 0 0 432.480 3.993 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1nc(-c2ccccc2)cs1 ZINC000014723623 569170152 /nfs/dbraw/zinc/17/01/52/569170152.db2.gz CKJDTMBYLPKYBQ-MWTRTKDXSA-N 0 0 438.553 3.830 50 30 IHEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(CC)C2=O)ccc1OCC(N)=O ZINC000252622916 569202035 /nfs/dbraw/zinc/20/20/35/569202035.db2.gz OFTAZRVCBGBFIM-HOMYTQLHSA-N 0 0 425.510 3.573 50 30 IHEARN COc1ccc2nc(N=C(NC(=O)c3ccccc3)NC(=O)c3ccccc3)nc(C)c2c1 ZINC000002252016 569214094 /nfs/dbraw/zinc/21/40/94/569214094.db2.gz DPSJNLXAJIWIAX-UHFFFAOYSA-N 0 0 439.475 3.794 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002272314 569217631 /nfs/dbraw/zinc/21/76/31/569217631.db2.gz VXDPGOLZTNESPE-QRWLVFNGSA-N 0 0 434.448 3.843 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002272313 569217642 /nfs/dbraw/zinc/21/76/42/569217642.db2.gz VXDPGOLZTNESPE-FOIQADDNSA-N 0 0 434.448 3.843 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000027533119 569266885 /nfs/dbraw/zinc/26/68/85/569266885.db2.gz FRDXYEWDGOALOZ-OPAMFIHVSA-N 0 0 449.503 3.952 50 30 IHEARN C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002344271 569275384 /nfs/dbraw/zinc/27/53/84/569275384.db2.gz VBYVZASMHUUGIH-LJQANCHMSA-N 0 0 447.926 3.946 50 30 IHEARN COc1cc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc2c1OCO2 ZINC000253470780 569282456 /nfs/dbraw/zinc/28/24/56/569282456.db2.gz DIANWQNLZSFANO-HKUYNNGSSA-N 0 0 437.242 3.526 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1 ZINC000009222941 569294530 /nfs/dbraw/zinc/29/45/30/569294530.db2.gz OZNYPHVUKLPWKD-NHFJDJAPSA-N 0 0 431.883 3.634 50 30 IHEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)N[C@H](C)CC)c3nc4ccccc4nc32)cc1 ZINC000002396104 569298455 /nfs/dbraw/zinc/29/84/55/569298455.db2.gz WWDPJANONPENSS-NXYZXBHKSA-N 0 0 430.512 3.976 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccc1Cl ZINC000002443297 569304226 /nfs/dbraw/zinc/30/42/26/569304226.db2.gz CCOSFUNGBMQSLX-UHFFFAOYSA-N 0 0 427.917 3.614 50 30 IHEARN CC[C@H](C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCO[C@@H](CC)C1 ZINC000328590015 569316835 /nfs/dbraw/zinc/31/68/35/569316835.db2.gz VPIQEBVMGWMQTF-VQTJNVASSA-N 0 0 437.606 3.647 50 30 IHEARN CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)CC1 ZINC000019597239 569322216 /nfs/dbraw/zinc/32/22/16/569322216.db2.gz CMCYABQSNIAKEX-UHFFFAOYSA-N 0 0 426.489 3.567 50 30 IHEARN CO[C@](F)(C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)C(F)(F)F ZINC000019848059 569330375 /nfs/dbraw/zinc/33/03/75/569330375.db2.gz WCXYFAKFFJBRHG-GOSISDBHSA-N 0 0 427.423 3.991 50 30 IHEARN COc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)cc1OC ZINC000020111949 569334529 /nfs/dbraw/zinc/33/45/29/569334529.db2.gz WYNCIRMCPKRBFJ-SUQGKYDKSA-N 0 0 425.481 3.643 50 30 biogenic IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccccc1F ZINC000020308987 569359537 /nfs/dbraw/zinc/35/95/37/569359537.db2.gz AVFPCUDRISVYNV-LJQANCHMSA-N 0 0 432.879 3.715 50 30 IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020308971 569359653 /nfs/dbraw/zinc/35/96/53/569359653.db2.gz YOEOLRXNRMKUKF-IBGZPJMESA-N 0 0 432.879 3.715 50 30 IHEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000096346557 569397200 /nfs/dbraw/zinc/39/72/00/569397200.db2.gz SEHURMBCXDCBHO-WOJBJXKFSA-N 0 0 428.492 3.868 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1 ZINC000002476101 569404416 /nfs/dbraw/zinc/40/44/16/569404416.db2.gz BGWUKLOCKNLOGA-OAHLLOKOSA-N 0 0 431.583 3.883 50 30 IHEARN C=CCN(CC=C)C(=O)COc1ncnc2scc(-c3ccc(OC)c(OC)c3)c21 ZINC000002626045 569411803 /nfs/dbraw/zinc/41/18/03/569411803.db2.gz ZVWZDMSQNDVBPX-UHFFFAOYSA-N 0 0 425.510 3.955 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2scc(-c3ccco3)c2c1=O ZINC000002629633 569412113 /nfs/dbraw/zinc/41/21/13/569412113.db2.gz HCNMCZCVJAZXRR-UHFFFAOYSA-N 0 0 446.554 3.620 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(F)c1 ZINC000002779848 569421100 /nfs/dbraw/zinc/42/11/00/569421100.db2.gz VNSRUSGPMLDVPA-ZVHZXABRSA-N 0 0 442.468 3.674 50 30 IHEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccccc2C)C1=O ZINC000003044134 569438578 /nfs/dbraw/zinc/43/85/78/569438578.db2.gz ILYCNAJFYXTSIY-XLNRJJMWSA-N 0 0 429.343 3.981 50 30 IHEARN CN(c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1)S(=O)(=O)c1ccccc1F ZINC000003334862 569446609 /nfs/dbraw/zinc/44/66/09/569446609.db2.gz GRYRKRDDUYLMPN-UHFFFAOYSA-N 0 0 439.468 3.540 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)cc1 ZINC000003355257 569447608 /nfs/dbraw/zinc/44/76/08/569447608.db2.gz DNZWNSAYIFGHHW-UHFFFAOYSA-N 0 0 426.505 3.991 50 30 IHEARN N#Cc1c(NC(=O)COC(=O)C2=COCCO2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000003358707 569447785 /nfs/dbraw/zinc/44/77/85/569447785.db2.gz VIKDREAQGUBBOV-UHFFFAOYSA-N 0 0 430.416 3.855 50 30 IHEARN Cc1cc(C(=O)COC(=O)c2cccc(C#N)c2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000003396745 569449517 /nfs/dbraw/zinc/44/95/17/569449517.db2.gz HYPRXKPBQZEVSM-FQEVSTJZSA-N 0 0 430.460 3.856 50 30 IHEARN CC(C)(Oc1ccc2c(c1)CCCC2=O)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000058244505 569451477 /nfs/dbraw/zinc/45/14/77/569451477.db2.gz PPODREZALCRWBG-UHFFFAOYSA-N 0 0 431.536 3.579 50 30 IHEARN COc1ccc(/C=N/OCc2nc3ccccc3c(=O)n2/N=C/c2ccccc2O)cc1 ZINC000003614159 569454972 /nfs/dbraw/zinc/45/49/72/569454972.db2.gz BEVSXDKCTALIMP-OAMFTAOGSA-N 0 0 428.448 3.544 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008816963 569476821 /nfs/dbraw/zinc/47/68/21/569476821.db2.gz QJLFMNVTSBSGRH-MOBKVPTQSA-N 0 0 438.524 3.547 50 30 IHEARN C=CCN(C(=O)COC(=O)c1c(C)nsc1NC)c1nc(-c2ccccc2)cs1 ZINC000008935643 569487947 /nfs/dbraw/zinc/48/79/47/569487947.db2.gz RMRLECNAEQQSKT-UHFFFAOYSA-N 0 0 428.539 3.993 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1 ZINC000008984897 569494738 /nfs/dbraw/zinc/49/47/38/569494738.db2.gz FFHKUVNCKXGDMN-OAQYLSRUSA-N 0 0 440.927 3.559 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5ccncc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008994601 569495545 /nfs/dbraw/zinc/49/55/45/569495545.db2.gz FBASBDDFMHSMIX-IBGZPJMESA-N 0 0 425.448 3.726 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000009065933 569499905 /nfs/dbraw/zinc/49/99/05/569499905.db2.gz BJJQQYNADLBUMX-KUHUBIRLSA-N 0 0 429.494 3.610 50 30 IHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccccc3C(N)=O)c(C)c2cc1Cl ZINC000009134989 569507093 /nfs/dbraw/zinc/50/70/93/569507093.db2.gz CYNDMOZKPADFIB-UHFFFAOYSA-N 0 0 440.883 3.990 50 30 IHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009166919 569508899 /nfs/dbraw/zinc/50/88/99/569508899.db2.gz MSKJVWOADDBKPP-UHFFFAOYSA-N 0 0 430.526 3.742 50 30 IHEARN C=CCN1c2ccc(NS(=O)(=O)CCc3ccc(OC)cc3)cc2OCC(C)(C)C1=O ZINC000009167360 569508995 /nfs/dbraw/zinc/50/89/95/569508995.db2.gz LLDHGPULVMTCSZ-UHFFFAOYSA-N 0 0 444.553 3.617 50 30 IHEARN COc1ccc(-c2csc3ncnc(OCC(=O)N[C@@](C)(C#N)C4CC4)c23)cc1OC ZINC000009170640 569509291 /nfs/dbraw/zinc/50/92/91/569509291.db2.gz CSANBXHJXGESCZ-QFIPXVFZSA-N 0 0 438.509 3.563 50 30 IHEARN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2sc3c(c2C#N)CCCC3)C(C)C)c1 ZINC000009217742 569512303 /nfs/dbraw/zinc/51/23/03/569512303.db2.gz MQFQWJCZEALBGE-HXUWFJFHSA-N 0 0 441.553 3.909 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cc(C)cc(C)c1 ZINC000009222389 569512715 /nfs/dbraw/zinc/51/27/15/569512715.db2.gz AIEFZCFEGGBAQL-BYNJWEBRSA-N 0 0 439.519 3.987 50 30 IHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000009254527 569516350 /nfs/dbraw/zinc/51/63/50/569516350.db2.gz SVXMWHAZKPIQLE-UHFFFAOYSA-N 0 0 430.508 3.824 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N(C)C)cc3OC)S2)cc1 ZINC000009264768 569517307 /nfs/dbraw/zinc/51/73/07/569517307.db2.gz PJPKKXLAMUIYBB-XDHOZWIPSA-N 0 0 425.510 3.830 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290048 569519709 /nfs/dbraw/zinc/51/97/09/569519709.db2.gz CWWFKHCYOVEPFK-CQSZACIVSA-N 0 0 438.509 3.988 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccncc1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000009306122 569521310 /nfs/dbraw/zinc/52/13/10/569521310.db2.gz NUOQKDZDKFSTSA-JOCHJYFZSA-N 0 0 443.425 3.803 50 30 IHEARN C=CCNC(=O)COC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000009334390 569523261 /nfs/dbraw/zinc/52/32/61/569523261.db2.gz YMSABGYQEQFPSK-UHFFFAOYSA-N 0 0 429.929 3.676 50 30 IHEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1 ZINC000009348507 569524508 /nfs/dbraw/zinc/52/45/08/569524508.db2.gz NUGOVBIDPLOYPS-OAQYLSRUSA-N 0 0 428.448 3.848 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C#N)Cc3ccccc3)o2)c1 ZINC000009349376 569524736 /nfs/dbraw/zinc/52/47/36/569524736.db2.gz ILONBSJHZSXPKE-GOSISDBHSA-N 0 0 442.566 3.994 50 30 IHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000009427650 569533435 /nfs/dbraw/zinc/53/34/35/569533435.db2.gz SSQPPXHJFXBZCY-LLGFUMIMSA-N 0 0 436.537 3.590 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009435212 569534777 /nfs/dbraw/zinc/53/47/77/569534777.db2.gz ISONFZVPSNTZKU-HXUWFJFHSA-N 0 0 434.404 3.975 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 ZINC000009436854 569534908 /nfs/dbraw/zinc/53/49/08/569534908.db2.gz NUBSRWCFCJCNJN-JOCHJYFZSA-N 0 0 437.492 3.806 50 30 IHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1C#N ZINC000009502401 569541673 /nfs/dbraw/zinc/54/16/73/569541673.db2.gz ATOARSQNINFRDT-UHFFFAOYSA-N 0 0 435.488 3.518 50 30 IHEARN C=CCN(C(=O)Cn1c2ccsc2c(=O)n(-c2ccc(C)cc2)c1=O)c1ccccc1 ZINC000009598626 569551046 /nfs/dbraw/zinc/55/10/46/569551046.db2.gz UMSXJSPDIYPNQK-UHFFFAOYSA-N 0 0 431.517 3.742 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)c1C#N ZINC000009727998 569564139 /nfs/dbraw/zinc/56/41/39/569564139.db2.gz URJUVVLOMZRONY-FQEVSTJZSA-N 0 0 447.543 3.571 50 30 IHEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000009953316 569574674 /nfs/dbraw/zinc/57/46/74/569574674.db2.gz VOYNCIPTERMXNQ-JOCHJYFZSA-N 0 0 440.546 3.973 50 30 IHEARN C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc(-c2ccccc2)cs1 ZINC000009985876 569576727 /nfs/dbraw/zinc/57/67/27/569576727.db2.gz UYGTXPADAYEGBA-UHFFFAOYSA-N 0 0 427.551 3.893 50 30 IHEARN Cc1cc(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(C)C)no1 ZINC000328592444 569583903 /nfs/dbraw/zinc/58/39/03/569583903.db2.gz KZGRDOUIPAWVCK-LEWJYISDSA-N 0 0 435.480 4.235 50 30 IHEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3cccnc3)ccc1C#N)CC2 ZINC000000663388 193877014 /nfs/dbraw/zinc/87/70/14/193877014.db2.gz XQKUNZOOBUWSIL-UHFFFAOYSA-N 0 0 446.532 3.709 50 30 IHEARN C#CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032088277 518266366 /nfs/dbraw/zinc/26/63/66/518266366.db2.gz BESVJRAXONYOSR-HSZRJFAPSA-N 0 0 425.473 3.740 50 30 IHEARN CC(=O)c1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 ZINC000034854194 518352278 /nfs/dbraw/zinc/35/22/78/518352278.db2.gz FZQQXTLVOLBRFL-MRXNPFEDSA-N 0 0 436.581 3.708 50 30 IHEARN C/C(=N\N=C1\NC(=O)C(Cc2ccccc2Cl)S1)[C@H]1Cc2ccccc2C(=O)O1 ZINC000012195073 518461322 /nfs/dbraw/zinc/46/13/22/518461322.db2.gz COLDMQUEJXBEFL-OSKVOAQMSA-N 0 0 427.913 3.628 50 30 IHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCc4[nH]cnc4C3)c(C)c2cc1Cl ZINC000013550346 518611316 /nfs/dbraw/zinc/61/13/16/518611316.db2.gz VESIWXCYESZJOX-UHFFFAOYSA-N 0 0 427.888 3.560 50 30 IHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000013566212 518641127 /nfs/dbraw/zinc/64/11/27/518641127.db2.gz AURRAYGBBVEFNB-UHFFFAOYSA-N 0 0 427.551 3.959 50 30 IHEARN C=CCC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207166 518712085 /nfs/dbraw/zinc/71/20/85/518712085.db2.gz DSSPIYNHHBGXDN-MRXNPFEDSA-N 0 0 425.554 3.975 50 30 IHEARN C=CCN(C(=O)Cc1c(C)noc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009821017 518734308 /nfs/dbraw/zinc/73/43/08/518734308.db2.gz SDBQSRBFWYNQJF-UHFFFAOYSA-N 0 0 431.539 3.580 50 30 IHEARN C=CCN(C(=O)c1ccc(OC)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025741 518739476 /nfs/dbraw/zinc/73/94/76/518739476.db2.gz KKGGLWYOMMXIEY-KRWDZBQOSA-N 0 0 426.513 3.820 50 30 IHEARN C=CCN(CC(=O)Nc1ccc(N2CCCCC2)cc1)S(=O)(=O)c1ccccc1F ZINC000009217781 518757678 /nfs/dbraw/zinc/75/76/78/518757678.db2.gz IFGZFPDLDCHXPS-UHFFFAOYSA-N 0 0 431.533 3.631 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)C(C)C ZINC000036039676 518793750 /nfs/dbraw/zinc/79/37/50/518793750.db2.gz ZNHLJCYTOSCAJV-UHFFFAOYSA-N 0 0 431.602 3.992 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCc2ccccc2)SC1=S ZINC000026965183 518824504 /nfs/dbraw/zinc/82/45/04/518824504.db2.gz LLINDGUNXDUNOB-LGMDPLHJSA-N 0 0 434.546 3.694 50 30 IHEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)NC3CCCCC3)cc2)CC1 ZINC000065315442 518884130 /nfs/dbraw/zinc/88/41/30/518884130.db2.gz AFDGYGYXVKYHBC-UHFFFAOYSA-N 0 0 427.549 3.687 50 30 IHEARN C=CCNC(=O)C1CCN(C(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000021728456 518884880 /nfs/dbraw/zinc/88/48/80/518884880.db2.gz RBVBXGZJUUASSH-UHFFFAOYSA-N 0 0 425.916 3.747 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002487263 518968936 /nfs/dbraw/zinc/96/89/36/518968936.db2.gz WGTKKMVXJWPBBL-MJGOQNOKSA-N 0 0 430.526 3.862 50 30 IHEARN C=CCOc1ccc(C=CC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 ZINC000012884237 519011058 /nfs/dbraw/zinc/01/10/58/519011058.db2.gz QBWPUPAMPMETBZ-QGFLDLQWSA-N 0 0 445.519 3.709 50 30 IHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cnc3onc(C)c3c2)cc1OC ZINC000032905852 519034639 /nfs/dbraw/zinc/03/46/39/519034639.db2.gz UTOMZCUQDQGZDJ-IBGZPJMESA-N 0 0 437.496 3.926 50 30 IHEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccc(C)cc2)cc1 ZINC000035993554 519044629 /nfs/dbraw/zinc/04/46/29/519044629.db2.gz UXDSFGVYXADNHH-BBTUJRGHSA-N 0 0 434.414 3.664 50 30 IHEARN C=CCn1c(C(=O)NCCc2ccc(Cl)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561438 519166183 /nfs/dbraw/zinc/16/61/83/519166183.db2.gz WCHISKQSKGVHOL-UHFFFAOYSA-N 0 0 445.972 3.704 50 30 IHEARN C=CCn1c(CN(C(=O)Cc2ccccc2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031229 519177871 /nfs/dbraw/zinc/17/78/71/519177871.db2.gz RTAIAPUZSAHXBR-UHFFFAOYSA-N 0 0 449.576 3.777 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)nc2ccccc2c1=O ZINC000016043376 519212824 /nfs/dbraw/zinc/21/28/24/519212824.db2.gz LXASZASAVMWZMP-UHFFFAOYSA-N 0 0 440.481 3.539 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C(C)=O)c3ccccc3)nc21 ZINC000012364007 519264115 /nfs/dbraw/zinc/26/41/15/519264115.db2.gz BNYCMYZSRAXWRQ-FQEVSTJZSA-N 0 0 431.521 3.704 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(C)c(C)c2)c1C ZINC000064813537 519270647 /nfs/dbraw/zinc/27/06/47/519270647.db2.gz UHESITAXNIOMRP-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CCc1ccccc1)C(F)(F)F ZINC000020568760 519366996 /nfs/dbraw/zinc/36/69/96/519366996.db2.gz VVDHLSKEIZCQGC-QHCPKHFHSA-N 0 0 444.453 3.942 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009233552 519448034 /nfs/dbraw/zinc/44/80/34/519448034.db2.gz UWBZXVYDKZKMGC-DBWZVEGISA-N 0 0 430.551 3.736 50 30 IHEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC ZINC000009556956 519865687 /nfs/dbraw/zinc/86/56/87/519865687.db2.gz OVZPCCQMIXVBFR-AREMUKBSSA-N 0 0 448.519 3.521 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000002055354 519971071 /nfs/dbraw/zinc/97/10/71/519971071.db2.gz WQILFRMTUYSTSJ-OAQYLSRUSA-N 0 0 443.540 3.888 50 30 IHEARN CCCCCCCCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C ZINC000050704973 520050834 /nfs/dbraw/zinc/05/08/34/520050834.db2.gz LQMMJPIPGXAMJW-UHFFFAOYSA-N 0 0 426.546 3.811 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000013110769 520329420 /nfs/dbraw/zinc/32/94/20/520329420.db2.gz NLYHHMXJYZOMFU-OAQYLSRUSA-N 0 0 435.480 3.934 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 ZINC000019315193 520496199 /nfs/dbraw/zinc/49/61/99/520496199.db2.gz WCCZUUPXLSARBA-KRWDZBQOSA-N 0 0 437.277 3.822 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1 ZINC000035354260 520504010 /nfs/dbraw/zinc/50/40/10/520504010.db2.gz ZALRXOAEEJKRDT-ZPMCFJSWSA-N 0 0 449.503 3.994 50 30 IHEARN CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@@H]4[C@H](O)C[C@@]23C)OCCO6)OCCO1 ZINC000253531217 520779763 /nfs/dbraw/zinc/77/97/63/520779763.db2.gz NAEYIXYMDLDGKL-KJEZLEABSA-N 0 0 449.588 3.562 50 30 IHEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000025762557 520802641 /nfs/dbraw/zinc/80/26/41/520802641.db2.gz AYSMOKZGAQVJIW-LJQANCHMSA-N 0 0 439.313 3.846 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC#N)n2-c1ccccc1OC ZINC000011163251 520812759 /nfs/dbraw/zinc/81/27/59/520812759.db2.gz DQZFKQOYWLELPC-UHFFFAOYSA-N 0 0 430.555 3.680 50 30 IHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000019644039 520824247 /nfs/dbraw/zinc/82/42/47/520824247.db2.gz CCYIHSKRKWVUFP-YEJXKQKISA-N 0 0 445.899 3.759 50 30 biogenic IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000078549944 520875119 /nfs/dbraw/zinc/87/51/19/520875119.db2.gz PDBDYNOKIOFMMU-FQEVSTJZSA-N 0 0 440.452 3.608 50 30 IHEARN CCOc1ccc(CCNS(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)cc1OCC ZINC000012412197 520954771 /nfs/dbraw/zinc/95/47/71/520954771.db2.gz BPXTXQYXAQIHMH-UHFFFAOYSA-N 0 0 437.949 3.542 50 30 IHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(OC)cc3O)S2)cc1 ZINC000036257692 521123593 /nfs/dbraw/zinc/12/35/93/521123593.db2.gz SCCQLOJQCVVSER-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000005045139 521238090 /nfs/dbraw/zinc/23/80/90/521238090.db2.gz ZSLMLGHKHZHPGV-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Br)cc(OC)c1OC ZINC000001478460 522002205 /nfs/dbraw/zinc/00/22/05/522002205.db2.gz HEZFUTDKLLFVBO-KEBDBYFISA-N 0 0 449.330 3.904 50 30 IHEARN COCCn1c(S[C@H](C)C(=O)Nc2sccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000012770110 522074718 /nfs/dbraw/zinc/07/47/18/522074718.db2.gz CXKINVOBKAXMRL-LLVKDONJSA-N 0 0 448.957 3.749 50 30 IHEARN COC(=O)c1ccccc1Sc1c(/C=N/OC(=O)C2CC2)c(C(F)(F)F)nn1C ZINC000001387961 522289430 /nfs/dbraw/zinc/28/94/30/522289430.db2.gz NSIQUJSWJOISLF-LSFURLLWSA-N 0 0 427.404 3.664 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1 ZINC000000872723 522881655 /nfs/dbraw/zinc/88/16/55/522881655.db2.gz BMSSSBXCJNONFD-XDHUDOTRSA-N 0 0 449.503 3.944 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 ZINC000012372423 522892833 /nfs/dbraw/zinc/89/28/33/522892833.db2.gz OEXVNXHQVIXVAH-OAQYLSRUSA-N 0 0 449.532 3.919 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000001010000 522893697 /nfs/dbraw/zinc/89/36/97/522893697.db2.gz FOIKDNAEHCMZAQ-MGPUTAFESA-N 0 0 435.476 3.562 50 30 IHEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc(OC)c1OC ZINC000013122111 522958384 /nfs/dbraw/zinc/95/83/84/522958384.db2.gz IUBOYJSCBYLWRE-MPBGBICISA-N 0 0 438.509 3.781 50 30 IHEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1OC ZINC000012418452 523188323 /nfs/dbraw/zinc/18/83/23/523188323.db2.gz WEMMEVYLEXGOCX-UHFFFAOYSA-N 0 0 432.480 3.501 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C2C(=O)CCCC2=N3)cc1 ZINC000016954856 523233685 /nfs/dbraw/zinc/23/36/85/523233685.db2.gz GHFFCYZCRDJLGB-JOCHJYFZSA-N 0 0 432.480 3.993 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1 ZINC000012418692 523407485 /nfs/dbraw/zinc/40/74/85/523407485.db2.gz LFEBSGQKPDUYFN-DHZHZOJOSA-N 0 0 428.492 3.996 50 30 IHEARN COc1ccc(/N=C2\c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000022942566 523473475 /nfs/dbraw/zinc/47/34/75/523473475.db2.gz ZJGDWMIOFKEROJ-BYCLXTJYSA-N 0 0 440.547 3.938 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009086136 523792891 /nfs/dbraw/zinc/79/28/91/523792891.db2.gz JAFPDQWGHWMWKQ-SFHVURJKSA-N 0 0 446.297 3.682 50 30 IHEARN CN(C)/C=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 ZINC000013464012 523969218 /nfs/dbraw/zinc/96/92/18/523969218.db2.gz AOWOVVLXNAAFIU-SRZZPIQSSA-N 0 0 428.461 3.898 50 30 IHEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)CC(=O)Nc1cccc(F)c1 ZINC000012819743 524287932 /nfs/dbraw/zinc/28/79/32/524287932.db2.gz QMIPMKDXUIDWFW-AWEZNQCLSA-N 0 0 428.533 3.925 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000013689822 524295044 /nfs/dbraw/zinc/29/50/44/524295044.db2.gz TXIBMJJQPWSBSJ-IBGZPJMESA-N 0 0 441.484 3.761 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000013692623 524296333 /nfs/dbraw/zinc/29/63/33/524296333.db2.gz VMOBSXBXDROQMI-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)o1 ZINC000021799678 524321441 /nfs/dbraw/zinc/32/14/41/524321441.db2.gz YKAPSUVKJRZPQB-DHZHZOJOSA-N 0 0 432.455 3.827 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3cccc(Cl)c3)c2)c(=O)c1C#N ZINC000021354212 524512658 /nfs/dbraw/zinc/51/26/58/524512658.db2.gz HGGQZCRNTWITQS-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN Cc1cc(C)n(Cc2cccc(C(N)=NOCC(=O)N(C)Cc3ccc(Cl)s3)c2)n1 ZINC000057995692 524540766 /nfs/dbraw/zinc/54/07/66/524540766.db2.gz RCEUCANESCRBEM-UHFFFAOYSA-N 0 0 445.976 3.559 50 30 IHEARN Cc1cccc(NC(=O)CN2c3ccccc3C(=NNc3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000013550239 524597334 /nfs/dbraw/zinc/59/73/34/524597334.db2.gz DVOKUPKHVNUUFK-ROMGYVFFSA-N 0 0 429.436 3.705 50 30 IHEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)C2=NN(c3cc(C)ccc3C)C(=O)CC2)cc1 ZINC000009491770 524896647 /nfs/dbraw/zinc/89/66/47/524896647.db2.gz NQYCYYUEQWDEPA-UHFFFAOYSA-N 0 0 446.507 3.585 50 30 IHEARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000020486272 524993835 /nfs/dbraw/zinc/99/38/35/524993835.db2.gz GHZPWRIYYUICET-NSHDSACASA-N 0 0 434.930 3.968 50 30 IHEARN COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccc2SCCC#N)cc1 ZINC000095953404 525001520 /nfs/dbraw/zinc/00/15/20/525001520.db2.gz LJQQAJODGDHLGE-UHFFFAOYSA-N 0 0 447.582 3.740 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000095483556 525218740 /nfs/dbraw/zinc/21/87/40/525218740.db2.gz LHRKKMBWLJUNJS-KSFYIVLOSA-N 0 0 441.524 3.727 50 30 biogenic IHEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000095483557 525218790 /nfs/dbraw/zinc/21/87/90/525218790.db2.gz LHRKKMBWLJUNJS-OPAMFIHVSA-N 0 0 441.524 3.727 50 30 biogenic IHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009179139 525224521 /nfs/dbraw/zinc/22/45/21/525224521.db2.gz RDGIKSLAGIIRFW-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1 ZINC000012546801 525387797 /nfs/dbraw/zinc/38/77/97/525387797.db2.gz FNIWRMKYTDOWGE-IYBDPMFKSA-N 0 0 436.468 3.744 50 30 IHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321660 525430086 /nfs/dbraw/zinc/43/00/86/525430086.db2.gz XGFQSSPXBYORQZ-BBATYDOGSA-N 0 0 438.440 3.668 50 30 IHEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C(O/N=C3/C(=O)C=Cc4ccccc43)=C2)cc1 ZINC000100758310 525482880 /nfs/dbraw/zinc/48/28/80/525482880.db2.gz GCBAWOALYNQPDZ-NOSNUTDTSA-N 0 0 446.484 3.554 50 30 IHEARN Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1 ZINC000017748119 525483370 /nfs/dbraw/zinc/48/33/70/525483370.db2.gz WIWUDKUJICZXOU-OCOZRVBESA-N 0 0 435.549 3.658 50 30 IHEARN Cc1c(/C=C2\c3ccccc3C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc(C#N)n1C ZINC000033039447 525519071 /nfs/dbraw/zinc/51/90/71/525519071.db2.gz CXGRLGSFMBJFFA-SRZZPIQSSA-N 0 0 425.444 3.657 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cnn(-c3ccccc3)c2)c1C#N ZINC000012866624 525686314 /nfs/dbraw/zinc/68/63/14/525686314.db2.gz OADIJOJEVNKPTB-UHFFFAOYSA-N 0 0 443.463 3.599 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000013110781 525786174 /nfs/dbraw/zinc/78/61/74/525786174.db2.gz WNCVUAABIVHNGP-QFIPXVFZSA-N 0 0 446.459 3.890 50 30 IHEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)c1 ZINC000012418658 525803598 /nfs/dbraw/zinc/80/35/98/525803598.db2.gz KUSMSVXSWROGNY-JXMROGBWSA-N 0 0 432.455 3.827 50 30 IHEARN Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1 ZINC000012564429 525902949 /nfs/dbraw/zinc/90/29/49/525902949.db2.gz UFOFKXCYBNDRIB-VGOFRKELSA-N 0 0 426.590 3.711 50 30 IHEARN Cc1ccc(C(=O)N=C2SC3=C(CCCC3)C2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000334158322 526144081 /nfs/dbraw/zinc/14/40/81/526144081.db2.gz GXVJTQNNSSLNEB-FBZYCXNDSA-N 0 0 432.567 3.655 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009187411 526457409 /nfs/dbraw/zinc/45/74/09/526457409.db2.gz ISLHRHZWFSGYIO-NPWLIUPYSA-N 0 0 448.997 3.964 50 30 IHEARN O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000036614065 526480050 /nfs/dbraw/zinc/48/00/50/526480050.db2.gz BEHIXSGGHLVSLN-OCAPTIKFSA-N 0 0 440.315 3.766 50 30 IHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000023844421 526496180 /nfs/dbraw/zinc/49/61/80/526496180.db2.gz RKFYXZNKNPFMRE-SFHVURJKSA-N 0 0 428.316 3.704 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317341 526604239 /nfs/dbraw/zinc/60/42/39/526604239.db2.gz SMDMXUJVZPSMEZ-UGJKGHESSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1nnc(-c2ccccc2)s1 ZINC000021704328 526676945 /nfs/dbraw/zinc/67/69/45/526676945.db2.gz NZOVYWQVTOFGKC-UHFFFAOYSA-N 0 0 441.944 3.905 50 30 IHEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035310646 526733827 /nfs/dbraw/zinc/73/38/27/526733827.db2.gz HYPKDXXQNSQMMX-UHFFFAOYSA-N 0 0 444.516 3.948 50 30 IHEARN O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000020665261 526843731 /nfs/dbraw/zinc/84/37/31/526843731.db2.gz OBJPDMLVITWSOM-UHFFFAOYSA-N 0 0 448.903 3.989 50 30 IHEARN Cc1nc(COc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cs1 ZINC000012616189 526909432 /nfs/dbraw/zinc/90/94/32/526909432.db2.gz OHUNHNVUKFCDND-UHFFFAOYSA-N 0 0 432.549 3.860 50 30 IHEARN O=C(COc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013038135 526952530 /nfs/dbraw/zinc/95/25/30/526952530.db2.gz PZVQZYMAMKJNEI-UHFFFAOYSA-N 0 0 435.933 3.608 50 30 IHEARN O=C1CN(/N=C/c2c(Cl)cccc2Cl)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002150379 527000924 /nfs/dbraw/zinc/00/09/24/527000924.db2.gz YLPYYPUZMITARE-DYBMTSPVSA-N 0 0 427.291 3.604 50 30 biogenic IHEARN O=C(Nc1n[nH]c(-c2ccccn2)n1)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154827 527027364 /nfs/dbraw/zinc/02/73/64/527027364.db2.gz ZIFQHXQSHVDCLY-ZDUSSCGKSA-N 0 0 430.390 3.522 50 30 IHEARN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 ZINC000012195148 527112217 /nfs/dbraw/zinc/11/22/17/527112217.db2.gz OTQXZBYEFUKSSQ-VOSQQLOXSA-N 0 0 435.465 3.660 50 30 IHEARN O=C1c2ccccc2C(=O)C1=Cc1coc2cc(I)ccc2c1=O ZINC000002326798 527128914 /nfs/dbraw/zinc/12/89/14/527128914.db2.gz QQJHAOOSGQRLJS-UHFFFAOYSA-N 0 0 428.181 3.860 50 30 IHEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2c(c1)OCCO2 ZINC000013549022 527136583 /nfs/dbraw/zinc/13/65/83/527136583.db2.gz XIWMDSULKWYOEI-UHFFFAOYSA-N 0 0 425.897 3.951 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C(c1ccccc1)c1ccccc1 ZINC000016044550 527369479 /nfs/dbraw/zinc/36/94/79/527369479.db2.gz QLRXZLKIMIVXQU-UHFFFAOYSA-N 0 0 433.533 3.928 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1csc(-c2cccs2)n1 ZINC000035399831 527371119 /nfs/dbraw/zinc/37/11/19/527371119.db2.gz CPCFBKFVRZVLCR-UHFFFAOYSA-N 0 0 432.552 3.595 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1C(=O)c1ccccc1 ZINC000035338917 527371521 /nfs/dbraw/zinc/37/15/21/527371521.db2.gz CZMJSMJGFLWTLY-UHFFFAOYSA-N 0 0 447.516 3.641 50 30 IHEARN O=c1cc(NN2C(=O)C[C@H](c3ccccc3F)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376905 527484042 /nfs/dbraw/zinc/48/40/42/527484042.db2.gz JBBLDGPIXLOZRU-QGZVFWFLSA-N 0 0 444.466 3.926 50 30 IHEARN O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc(N2CCOCC2)c(F)c1 ZINC000012608681 527602642 /nfs/dbraw/zinc/60/26/42/527602642.db2.gz RGJOUIRZNUKAFF-SOFGYWHQSA-N 0 0 447.510 3.943 50 30 IHEARN COC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 ZINC000000714563 555548230 /nfs/dbraw/zinc/54/82/30/555548230.db2.gz BZXJXKJLFAYPTQ-IBGZPJMESA-N 0 0 448.479 3.580 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000984362 555594270 /nfs/dbraw/zinc/59/42/70/555594270.db2.gz QMAGJLZBLKEHOK-HXUWFJFHSA-N 0 0 435.476 3.844 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc4ccccc43)cc2C1=O ZINC000009702003 555603066 /nfs/dbraw/zinc/60/30/66/555603066.db2.gz LUUVUURJIOHLJW-OAHLLOKOSA-N 0 0 428.444 3.806 50 30 IHEARN COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1 ZINC000001110143 555631089 /nfs/dbraw/zinc/63/10/89/555631089.db2.gz BMUYDCKTEUQBGI-UHFFFAOYSA-N 0 0 435.505 3.595 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 ZINC000001147222 555654169 /nfs/dbraw/zinc/65/41/69/555654169.db2.gz AAJMWIHPPOHERT-LEYIMRRPSA-N 0 0 427.456 3.822 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000001204509 555679976 /nfs/dbraw/zinc/67/99/76/555679976.db2.gz KIHHDVCNOLZXOE-XDHUDOTRSA-N 0 0 449.503 3.944 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002775907 555817785 /nfs/dbraw/zinc/81/77/85/555817785.db2.gz HIVMKQDMNMRPEQ-NRFANRHFSA-N 0 0 431.554 3.968 50 30 IHEARN C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n32)CC1 ZINC000034707646 555822161 /nfs/dbraw/zinc/82/21/61/555822161.db2.gz OVYBINPSEAWSQG-UHFFFAOYSA-N 0 0 447.930 3.616 50 30 IHEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4Cl)n32)CC1 ZINC000034707682 555822217 /nfs/dbraw/zinc/82/22/17/555822217.db2.gz NVXRZTNWXYBGBC-UHFFFAOYSA-N 0 0 447.930 3.616 50 30 IHEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n32)C[C@H]1C ZINC000034707726 555822390 /nfs/dbraw/zinc/82/23/90/555822390.db2.gz VLPSDILNCBLRPK-GOSISDBHSA-N 0 0 441.539 3.659 50 30 IHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002979164 555871225 /nfs/dbraw/zinc/87/12/25/555871225.db2.gz JWJQEKBVWFAQKS-HYARGMPZSA-N 0 0 425.466 3.795 50 30 IHEARN COC(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 ZINC000002839232 556146113 /nfs/dbraw/zinc/14/61/13/556146113.db2.gz MGGIGAZGFOOMLP-ZDUSSCGKSA-N 0 0 425.203 3.606 50 30 IHEARN COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccccc1 ZINC000008430121 556170325 /nfs/dbraw/zinc/17/03/25/556170325.db2.gz BBIOQFNFIHIGCL-MXHYXOMCSA-N 0 0 441.528 3.913 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009065831 556244902 /nfs/dbraw/zinc/24/49/02/556244902.db2.gz MSYHXEHAQIOGMH-OAQYLSRUSA-N 0 0 446.463 3.768 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000009357684 556285501 /nfs/dbraw/zinc/28/55/01/556285501.db2.gz ACSBJXPLBWVWAZ-QFIPXVFZSA-N 0 0 439.508 3.955 50 30 IHEARN CCOc1ccc(NC(=NS(=O)(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000013774955 556307252 /nfs/dbraw/zinc/30/72/52/556307252.db2.gz WQDKKCMYJHBSQG-UHFFFAOYSA-N 0 0 425.514 3.761 50 30 IHEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCc1nnnn1C1CC1 ZINC000032754386 556323477 /nfs/dbraw/zinc/32/34/77/556323477.db2.gz IORWPQFGZYNQNJ-UHFFFAOYSA-N 0 0 428.568 3.986 50 30 IHEARN N#Cc1ccc(CN2CCN(Cc3nc(=O)c4cc(-c5ccccc5)sc4[nH]3)CC2)cc1 ZINC000022919242 556339055 /nfs/dbraw/zinc/33/90/55/556339055.db2.gz GQSDGUIUESILBI-UHFFFAOYSA-N 0 0 441.560 3.841 50 30 IHEARN COc1ccc2c(-c3ccccc3)cc(=O)n(C[C@@H](O)COc3ccc(C#N)cc3)c2c1 ZINC000032809822 556394922 /nfs/dbraw/zinc/39/49/22/556394922.db2.gz HLQOHMOGNYYMKN-HXUWFJFHSA-N 0 0 426.472 3.989 50 30 IHEARN C=CCn1c(=O)c2ccsc2nc1SCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000032865398 556450360 /nfs/dbraw/zinc/45/03/60/556450360.db2.gz GQPHCLCYSWVHNA-UHFFFAOYSA-N 0 0 426.972 3.863 50 30 IHEARN COc1ccc(OC)c(/C=N/N2C(=O)/C(=C/c3cc(OC)ccc3OC)SC2=S)c1 ZINC000015016615 556485805 /nfs/dbraw/zinc/48/58/05/556485805.db2.gz VHZHGLCSWJKERA-TZRLVWCCSA-N 0 0 444.534 3.956 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1Cl)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015306737 556517896 /nfs/dbraw/zinc/51/78/96/556517896.db2.gz FSPJMFLBDJUDIG-WFASDCNBSA-N 0 0 437.345 3.812 50 30 IHEARN COP(=O)(OC)[C@@]1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21 ZINC000003095793 556519665 /nfs/dbraw/zinc/51/96/65/556519665.db2.gz JZKXEBRUUSJKMP-SFHVURJKSA-N 0 0 441.829 3.623 50 30 IHEARN O=C1N/C(=N/N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000015684690 556543229 /nfs/dbraw/zinc/54/32/29/556543229.db2.gz YXYBBKUWTBLQPW-SMLKNPDNSA-N 0 0 433.287 3.522 50 30 IHEARN C#CCN(Cc1cccc(C)n1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000072302505 556546909 /nfs/dbraw/zinc/54/69/09/556546909.db2.gz PYFOLSXNOHAFKJ-UHFFFAOYSA-N 0 0 442.541 3.503 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000015934791 556565641 /nfs/dbraw/zinc/56/56/41/556565641.db2.gz GZKWNXNTDIWVOX-UZUQRXQVSA-N 0 0 443.503 3.875 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000033834313 556568410 /nfs/dbraw/zinc/56/84/10/556568410.db2.gz PBXIKDOGPGSDNF-OGZLKCIRSA-N 0 0 425.525 3.950 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(OC)cc2)c1C ZINC000032971591 556589290 /nfs/dbraw/zinc/58/92/90/556589290.db2.gz VBWWEURPBXYVSL-UHFFFAOYSA-N 0 0 448.571 3.993 50 30 IHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032973446 556594378 /nfs/dbraw/zinc/59/43/78/556594378.db2.gz VNCUTIWPWZRFEP-UHFFFAOYSA-N 0 0 449.555 3.978 50 30 IHEARN Cc1c(/N=C2/c3ccccc3N(CN3CCC[C@H](C)C3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000016249076 556594446 /nfs/dbraw/zinc/59/44/46/556594446.db2.gz KBFOETJIKIEJPB-OOJFRLDISA-N 0 0 443.551 3.641 50 30 IHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000016959796 556651067 /nfs/dbraw/zinc/65/10/67/556651067.db2.gz ZKAXYLKTNRMIRJ-QGZVFWFLSA-N 0 0 425.510 3.630 50 30 IHEARN CCc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000017098331 556663030 /nfs/dbraw/zinc/66/30/30/556663030.db2.gz QEFRAEGXGPPVET-MTJSOVHGSA-N 0 0 433.331 3.714 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1C ZINC000017124273 556668571 /nfs/dbraw/zinc/66/85/71/556668571.db2.gz JLCAUULEIKSYLN-JOCHJYFZSA-N 0 0 430.460 3.883 50 30 IHEARN C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O ZINC000299771127 556695283 /nfs/dbraw/zinc/69/52/83/556695283.db2.gz SRUHXGPGIWNEQT-SANMLTNESA-N 0 0 432.520 3.579 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000072034851 556695567 /nfs/dbraw/zinc/69/55/67/556695567.db2.gz DTRJXRGDAGZHSW-SFHVURJKSA-N 0 0 433.508 3.923 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1 ZINC000013725002 556719355 /nfs/dbraw/zinc/71/93/55/556719355.db2.gz GLRKREPVAGOYSQ-HXUWFJFHSA-N 0 0 435.867 3.917 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1 ZINC000019633801 556833763 /nfs/dbraw/zinc/83/37/63/556833763.db2.gz SWNBIJGPZMNYEY-LPLGYCIKSA-N 0 0 441.499 3.925 50 30 IHEARN CCOC1(OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC ZINC000019944887 556954541 /nfs/dbraw/zinc/95/45/41/556954541.db2.gz CNNIWWDRCRKZFB-FIIODCPWSA-N 0 0 429.473 3.810 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CCN1CCN(C(=O)c3ccc(Cl)cc3)CC1)CCC2 ZINC000023075005 556993568 /nfs/dbraw/zinc/99/35/68/556993568.db2.gz HRPRRHHPNXIUMN-UHFFFAOYSA-N 0 0 442.972 3.548 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cc(C)ccc2OC)c1 ZINC000046126557 557038167 /nfs/dbraw/zinc/03/81/67/557038167.db2.gz LWCQJIWWPXJRQZ-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C)c2)cc(OC)c1OC ZINC000046127710 557038775 /nfs/dbraw/zinc/03/87/75/557038775.db2.gz RFPQUMIUTPDWMB-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(NC(=NC(=O)c2ccc(C)cc2)NCc2cccnc2)cc(OC)c1OC ZINC000046128689 557039383 /nfs/dbraw/zinc/03/93/83/557039383.db2.gz ANKVXJYWKMTMOR-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000046129764 557039585 /nfs/dbraw/zinc/03/95/85/557039585.db2.gz HQFAYYYMNPZGNO-LJQANCHMSA-N 0 0 441.528 3.706 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@H]2CCCO2)cc1 ZINC000046130239 557039865 /nfs/dbraw/zinc/03/98/65/557039865.db2.gz UVQSVGFWWJDOSU-QGZVFWFLSA-N 0 0 431.439 3.518 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046131775 557040207 /nfs/dbraw/zinc/04/02/07/557040207.db2.gz AKDDXKNIPGKPTA-INIZCTEOSA-N 0 0 433.867 3.643 50 30 IHEARN CC(=O)Nc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(C#N)cc4F)C3)n2)cc1 ZINC000033289780 557071244 /nfs/dbraw/zinc/07/12/44/557071244.db2.gz PYTKOWLYAOJCRX-QGZVFWFLSA-N 0 0 433.443 3.726 50 30 IHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000024050249 557134127 /nfs/dbraw/zinc/13/41/27/557134127.db2.gz QLIRQTOIOHSHCQ-UHFFFAOYSA-N 0 0 447.505 3.709 50 30 IHEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nnc(C)s1 ZINC000009263844 557185169 /nfs/dbraw/zinc/18/51/69/557185169.db2.gz DXTICKKTOLYEGQ-UHFFFAOYSA-N 0 0 430.559 3.551 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009263969 557185439 /nfs/dbraw/zinc/18/54/39/557185439.db2.gz MZYQLWBTSGTNAV-UHFFFAOYSA-N 0 0 442.526 3.777 50 30 IHEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000100875310 557197049 /nfs/dbraw/zinc/19/70/49/557197049.db2.gz CXPLWLPNWOBXJJ-VZCXRCSSSA-N 0 0 429.295 3.611 50 30 IHEARN COc1cc(/C=N/S(=O)(=O)c2ccc(Br)cc2)cc(Br)c1O ZINC000100904786 557199918 /nfs/dbraw/zinc/19/99/18/557199918.db2.gz UPVIQNLDVHYHMV-CAOOACKPSA-N 0 0 449.120 3.734 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 ZINC000169702914 557210572 /nfs/dbraw/zinc/21/05/72/557210572.db2.gz XQXIIYDDWCIRTG-STJTYLQHSA-N 0 0 429.488 3.780 50 30 IHEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000101062604 557219073 /nfs/dbraw/zinc/21/90/73/557219073.db2.gz POAQETFSHXBUQZ-SXWSKBOKSA-N 0 0 437.087 3.921 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)cc1 ZINC000018116274 557237877 /nfs/dbraw/zinc/23/78/77/557237877.db2.gz AGGAGXYZRAJIKH-LWYOUWALSA-N 0 0 429.473 3.593 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc1OC ZINC000018198088 557250151 /nfs/dbraw/zinc/25/01/51/557250151.db2.gz LARLVUJLMICSIW-OYHNWAKOSA-N 0 0 447.451 3.619 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 ZINC000100593388 557265700 /nfs/dbraw/zinc/26/57/00/557265700.db2.gz ANWAWVKSAVBQTG-BXKMTCNYSA-N 0 0 449.503 3.944 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000100641698 557267224 /nfs/dbraw/zinc/26/72/24/557267224.db2.gz WQETXLPHXGAMSA-LICLKQGHSA-N 0 0 440.433 3.867 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1F ZINC000101316346 557290255 /nfs/dbraw/zinc/29/02/55/557290255.db2.gz JTSBLZCBSZDXSN-YIILKADPSA-N 0 0 441.499 3.925 50 30 IHEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000002838702 557305937 /nfs/dbraw/zinc/30/59/37/557305937.db2.gz GRLDYMSBFLNPDD-UHFFFAOYSA-N 0 0 449.532 3.680 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102369152 557318811 /nfs/dbraw/zinc/31/88/11/557318811.db2.gz UFFPDFRDEVYARD-HOGKFDNTSA-N 0 0 446.507 3.577 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccccc2OC)c1C ZINC000032972255 557319839 /nfs/dbraw/zinc/31/98/39/557319839.db2.gz PGWCTZWJDUAWPN-UHFFFAOYSA-N 0 0 435.528 3.935 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1O ZINC000002853542 557323428 /nfs/dbraw/zinc/32/34/28/557323428.db2.gz HRRLFKNUFPIXBZ-UHFFFAOYSA-N 0 0 438.509 3.744 50 30 IHEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O ZINC000033162065 557327909 /nfs/dbraw/zinc/32/79/09/557327909.db2.gz ZZCPAUZYRMGCJI-ATVHPVEESA-N 0 0 440.322 3.693 50 30 IHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(Cl)c(C)c2)CC1=O ZINC000033320903 557332874 /nfs/dbraw/zinc/33/28/74/557332874.db2.gz FQEDVRYQBJEOMU-ZWKOTPCHSA-N 0 0 439.943 3.940 50 30 IHEARN Cc1ccc([N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)c(C[NH+](C)C)c1 ZINC000328594349 557338653 /nfs/dbraw/zinc/33/86/53/557338653.db2.gz FBLRJSWSSCZUOD-UHFFFAOYSA-N 0 0 426.311 3.631 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102510590 557349795 /nfs/dbraw/zinc/34/97/95/557349795.db2.gz OVKQYXLUHCTDBP-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102514642 557350603 /nfs/dbraw/zinc/35/06/03/557350603.db2.gz IYLRGEJIENTFSE-NHFXJNLRSA-N 0 0 431.404 3.625 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000102674061 557363153 /nfs/dbraw/zinc/36/31/53/557363153.db2.gz ISLHRHZWFSGYIO-RRQHQGNBSA-N 0 0 448.997 3.964 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000102736242 557373771 /nfs/dbraw/zinc/37/37/71/557373771.db2.gz URXFNLYFECQNJV-WOOAAIBNSA-N 0 0 435.505 3.785 50 30 IHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)s1 ZINC000102741649 557376290 /nfs/dbraw/zinc/37/62/90/557376290.db2.gz VJAWXJGKSSLEBP-IBOXJLQUSA-N 0 0 428.539 3.530 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000102737338 557379549 /nfs/dbraw/zinc/37/95/49/557379549.db2.gz ZCCOKSUVKJWFQI-MOBKVPTQSA-N 0 0 438.572 3.534 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102771196 557381592 /nfs/dbraw/zinc/38/15/92/557381592.db2.gz BKKPXRRSEIDRME-MFNABZLCSA-N 0 0 447.491 3.620 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771385 557381980 /nfs/dbraw/zinc/38/19/80/557381980.db2.gz ZQJSTVBQLVGSRC-IMCUGVDMSA-N 0 0 443.503 3.719 50 30 IHEARN O=C1CN(/N=C/c2ccc(Cl)cc2Cl)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692254 557388145 /nfs/dbraw/zinc/38/81/45/557388145.db2.gz ZXUUIVBTYSZKBG-TVLIKWEDSA-N 0 0 427.291 3.604 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102873862 557396186 /nfs/dbraw/zinc/39/61/86/557396186.db2.gz VGNYXMPIMQNEPA-SBXHHDGASA-N 0 0 448.563 3.954 50 30 IHEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000100260494 557396771 /nfs/dbraw/zinc/39/67/71/557396771.db2.gz HEAPLAJGHRELLV-JBFWGNJVSA-N 0 0 442.493 3.733 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1C ZINC000102876197 557404035 /nfs/dbraw/zinc/40/40/35/557404035.db2.gz CLXIVSHFSZNIQP-MOBKVPTQSA-N 0 0 430.460 3.726 50 30 IHEARN CCCCCCCC(=O)NCCNC(=O)c1csc(COc2ccccc2OC)n1 ZINC000102993071 557415769 /nfs/dbraw/zinc/41/57/69/557415769.db2.gz MKUKGLGELZNBGS-UHFFFAOYSA-N 0 0 433.574 3.937 50 30 IHEARN COc1cc(Br)c(CC(=O)OCc2cn3ccccc3c2C#N)cc1OC ZINC000014854202 557492849 /nfs/dbraw/zinc/49/28/49/557492849.db2.gz DIEWVDORQGBSMV-UHFFFAOYSA-N 0 0 429.270 3.877 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F ZINC000229942101 557834231 /nfs/dbraw/zinc/83/42/31/557834231.db2.gz KDXHMEZVUDMKTE-GEDLKBKPSA-N 0 0 429.488 3.780 50 30 IHEARN N#Cc1ccc(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)cc1 ZINC000002617160 562928394 /nfs/dbraw/zinc/92/83/94/562928394.db2.gz UNDAJKXDSBTKPO-UHFFFAOYSA-N 0 0 428.857 3.536 50 30 IHEARN Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N ZINC000003450763 562936014 /nfs/dbraw/zinc/93/60/14/562936014.db2.gz HTQPOVOYPJSQTA-UHFFFAOYSA-N 0 0 434.521 3.959 50 30 IHEARN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000008900181 562965831 /nfs/dbraw/zinc/96/58/31/562965831.db2.gz BJYVWVXOWCPMDG-NRFANRHFSA-N 0 0 435.480 3.934 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 ZINC000009557323 562973208 /nfs/dbraw/zinc/97/32/08/562973208.db2.gz CEQNTDUYECRXCN-OAQYLSRUSA-N 0 0 428.448 3.693 50 30 IHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1 ZINC000009588724 562973696 /nfs/dbraw/zinc/97/36/96/562973696.db2.gz XPUWMEFFEGRSLC-UHFFFAOYSA-N 0 0 432.480 3.601 50 30 IHEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000009813100 562977156 /nfs/dbraw/zinc/97/71/56/562977156.db2.gz LBVFWHHDNQBGKD-GOSISDBHSA-N 0 0 441.487 3.990 50 30 IHEARN CN1C[C@H](c2ccc(C#N)cc2)[C@]2(COc3ccccc3C2=O)[C@@]12c1ccccc1NC2=O ZINC000036382172 563093951 /nfs/dbraw/zinc/09/39/51/563093951.db2.gz UUCOFJBOCYGMSM-AIGMYPEUSA-N 0 0 435.483 3.697 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc3nsnc32)nc2sc(C)c(C)c2c1=O ZINC000019077361 568637430 /nfs/dbraw/zinc/63/74/30/568637430.db2.gz SNYIUJVOEHBVHE-UHFFFAOYSA-N 0 0 443.579 3.996 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1 ZINC000086056976 568642169 /nfs/dbraw/zinc/64/21/69/568642169.db2.gz SAVFAMGQKKFUJY-LJQANCHMSA-N 0 0 431.517 3.857 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccnc1 ZINC000001089526 568658211 /nfs/dbraw/zinc/65/82/11/568658211.db2.gz IYQXZMVJVZERLQ-UHFFFAOYSA-N 0 0 437.525 3.822 50 30 IHEARN CC(=O)O[C@@H]1C[C@H]2[C@H]3CC[C@@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@]2(C)CCC(=O)C=C12 ZINC000257349711 568731320 /nfs/dbraw/zinc/73/13/20/568731320.db2.gz QMVKBOXOOMXFOM-ZPOBSZBPSA-N 0 0 430.541 3.807 50 30 IHEARN CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000015162624 568731851 /nfs/dbraw/zinc/73/18/51/568731851.db2.gz YFCSSEPXRVPHBZ-FQEVSTJZSA-N 0 0 433.464 3.939 50 30 IHEARN COc1cc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000001211281 568738241 /nfs/dbraw/zinc/73/82/41/568738241.db2.gz VVMISSILMCSMJP-HIXSDJFHSA-N 0 0 437.408 3.625 50 30 IHEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CC1CCOCC1 ZINC000218442641 568751239 /nfs/dbraw/zinc/75/12/39/568751239.db2.gz RFSLFFPRQWHKLA-UHFFFAOYSA-N 0 0 434.359 3.511 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OCC)cc1 ZINC000001431776 568794930 /nfs/dbraw/zinc/79/49/30/568794930.db2.gz WXGQZUHJFQKJAR-SKPFHBQLSA-N 0 0 433.504 3.879 50 30 IHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009260512 568818454 /nfs/dbraw/zinc/81/84/54/568818454.db2.gz VBXOGTLOYUUQQB-UHFFFAOYSA-N 0 0 439.497 3.703 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(OC)c1 ZINC000009479071 568818983 /nfs/dbraw/zinc/81/89/83/568818983.db2.gz RLHGBBVPZPPIRS-UHFFFAOYSA-N 0 0 438.509 3.642 50 30 IHEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1 ZINC000009971837 568819466 /nfs/dbraw/zinc/81/94/66/568819466.db2.gz ORXVTBJXXOEWDD-HSZRJFAPSA-N 0 0 444.491 3.905 50 30 IHEARN C=CCN(C(=O)CSc1nnnn1C)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000015403046 568828323 /nfs/dbraw/zinc/82/83/23/568828323.db2.gz YHTROQSGEUVKAS-UHFFFAOYSA-N 0 0 441.369 3.952 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(N(CC)CC)cc4)c(=O)n3n2)cc1 ZINC000016736474 568830222 /nfs/dbraw/zinc/83/02/22/568830222.db2.gz IPYXOWZEXUBPAM-PGMHBOJBSA-N 0 0 432.549 3.777 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc(CC)cc2c1=O ZINC000000641595 568831847 /nfs/dbraw/zinc/83/18/47/568831847.db2.gz DMFVSVYOQZZQPZ-UHFFFAOYSA-N 0 0 445.566 3.954 50 30 IHEARN C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O ZINC000000723850 568832266 /nfs/dbraw/zinc/83/22/66/568832266.db2.gz GDFDJLXHEFOUQC-UHFFFAOYSA-N 0 0 443.594 3.720 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1C ZINC000006155955 568848066 /nfs/dbraw/zinc/84/80/66/568848066.db2.gz QMJASJYDXSDPTM-UNMCSNQZSA-N 0 0 427.522 3.686 50 30 IHEARN O=C(C=Cc1ccccc1Br)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015887085 568894078 /nfs/dbraw/zinc/89/40/78/568894078.db2.gz ZHFFIJTWMMKZGJ-ZHACJKMWSA-N 0 0 448.342 3.572 50 30 IHEARN O=[N+]([O-])c1cc(Br)c(-c2ccc(/C=N\n3cnnc3)o2)c(Br)c1 ZINC000016430394 568900767 /nfs/dbraw/zinc/90/07/67/568900767.db2.gz YSQYKWGFEWSGEL-DVZOWYKESA-N 0 0 441.039 3.854 50 30 IHEARN Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c2ccccc2)cc1C ZINC000013020715 568902363 /nfs/dbraw/zinc/90/23/63/568902363.db2.gz CXDXIJCZLCUZGG-RUZDIDTESA-N 0 0 447.560 3.701 50 30 IHEARN CCOC(=O)c1sc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000016448788 568903087 /nfs/dbraw/zinc/90/30/87/568903087.db2.gz KCKCEEAFOLCKMP-UHFFFAOYSA-N 0 0 428.470 3.866 50 30 IHEARN COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000064473755 568930494 /nfs/dbraw/zinc/93/04/94/568930494.db2.gz YNVUZEVVUQPFBV-UHFFFAOYSA-N 0 0 432.455 3.887 50 30 IHEARN N#Cc1cn(CC(=O)NCc2ccc3c(c2)OCCCO3)c2ccc(Br)cc12 ZINC000064987014 569082540 /nfs/dbraw/zinc/08/25/40/569082540.db2.gz PVDBSSGLDSXSDN-UHFFFAOYSA-N 0 0 440.297 3.753 50 30 IHEARN CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000036627785 569126331 /nfs/dbraw/zinc/12/63/31/569126331.db2.gz DUVOVRAFXQJQRE-UHFFFAOYSA-N 0 0 432.546 3.616 50 30 IHEARN N#Cc1ccccc1N1CCCN(c2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1 ZINC000170618538 569147013 /nfs/dbraw/zinc/14/70/13/569147013.db2.gz VEOCXPFQUKUQCK-UHFFFAOYSA-N 0 0 427.423 3.708 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000010058829 569151898 /nfs/dbraw/zinc/15/18/98/569151898.db2.gz BXLZSYHJCGZPIG-FKIZINRSSA-N 0 0 432.701 3.789 50 30 IHEARN COc1ccc2nc(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)sc2c1 ZINC000013577375 569156052 /nfs/dbraw/zinc/15/60/52/569156052.db2.gz BRJJPGJQAJIKKW-UHFFFAOYSA-N 0 0 436.522 3.634 50 30 IHEARN N#Cc1ccc(CN2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)CC2)cc1 ZINC000014043572 569157551 /nfs/dbraw/zinc/15/75/51/569157551.db2.gz MACXAAWBCQJPNZ-UHFFFAOYSA-N 0 0 443.526 3.720 50 30 IHEARN COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143159 569157959 /nfs/dbraw/zinc/15/79/59/569157959.db2.gz NBBQPEGIAOBAFF-QHCPKHFHSA-N 0 0 436.475 3.689 50 30 IHEARN COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OCC#N ZINC000016767768 569161494 /nfs/dbraw/zinc/16/14/94/569161494.db2.gz YABRVLNQTVSKHJ-GBVBUYCNSA-N 0 0 432.835 3.974 50 30 IHEARN CN(C)c1ccc(C=NN=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000252595013 569193088 /nfs/dbraw/zinc/19/30/88/569193088.db2.gz BXFLVHDPKGAVEP-XYCUBALPSA-N 0 0 429.889 3.908 50 30 IHEARN CCOC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000252599773 569193498 /nfs/dbraw/zinc/19/34/98/569193498.db2.gz DLNWQENGZDNWIT-XAISMOLKSA-N 0 0 438.524 3.752 50 30 IHEARN COC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002207039 569193526 /nfs/dbraw/zinc/19/35/26/569193526.db2.gz JEXYSFCDXCZSPP-HAVVHWLPSA-N 0 0 431.905 3.835 50 30 IHEARN CCCC[C@@H]1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O ZINC000252634256 569206201 /nfs/dbraw/zinc/20/62/01/569206201.db2.gz WLYXFXLRHDVTNN-IBGZPJMESA-N 0 0 445.566 3.874 50 30 IHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000002237611 569212529 /nfs/dbraw/zinc/21/25/29/569212529.db2.gz YIBPHKJUNRJGRB-UHFFFAOYSA-N 0 0 428.539 3.618 50 30 IHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1OC ZINC000002264696 569216100 /nfs/dbraw/zinc/21/61/00/569216100.db2.gz GTNBBNBPKLYAEA-WQRHYEAKSA-N 0 0 425.897 3.593 50 30 IHEARN COc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccc(OC)c(Br)c2)cc1 ZINC000002271464 569217681 /nfs/dbraw/zinc/21/76/81/569217681.db2.gz MPDGHIBYGUOWKA-QLBZYLJCSA-N 0 0 448.342 3.932 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000027533114 569266921 /nfs/dbraw/zinc/26/69/21/569266921.db2.gz OYAACVVPZOKXKF-HRAATJIYSA-N 0 0 449.503 3.952 50 30 IHEARN CCOC(=O)c1c2c(sc1NC(=O)c1sc3nc(N)c(C#N)cc3c1N)CCCC2 ZINC000019805417 569329799 /nfs/dbraw/zinc/32/97/99/569329799.db2.gz IKGDOFLZJPHSHX-UHFFFAOYSA-N 0 0 441.538 3.702 50 30 IHEARN CO[C@@](F)(C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)C(F)(F)F ZINC000019848057 569330303 /nfs/dbraw/zinc/33/03/03/569330303.db2.gz WCXYFAKFFJBRHG-SFHVURJKSA-N 0 0 427.423 3.991 50 30 IHEARN NS(=O)(=O)c1ccc(N=NC(=CCc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000390834939 569354579 /nfs/dbraw/zinc/35/45/79/569354579.db2.gz TXDTZHXZWNAHJS-DFUGZKFCSA-N 0 0 440.456 3.911 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2)c1=O ZINC000096292356 569391355 /nfs/dbraw/zinc/39/13/55/569391355.db2.gz XQLMBEUDYCOWTI-UHFFFAOYSA-N 0 0 444.388 3.741 50 30 IHEARN O=C(c1n[nH]c2ccccc21)N1CC[C@]2(C1)NCc1ccccc1NC2=NC1CCCC1 ZINC000097077605 569403010 /nfs/dbraw/zinc/40/30/10/569403010.db2.gz ZMIBAQQMUZJHLM-RUZDIDTESA-N 0 0 428.540 3.704 50 30 IHEARN COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1ccc(C#N)cc1C ZINC000225530491 569403604 /nfs/dbraw/zinc/40/36/04/569403604.db2.gz PMRQTFTUKMMQBQ-UHFFFAOYSA-N 0 0 438.347 3.646 50 30 IHEARN CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CCCC2)cc1 ZINC000002638838 569413414 /nfs/dbraw/zinc/41/34/14/569413414.db2.gz IPAVKGOGHHBRHQ-NRFANRHFSA-N 0 0 449.536 3.981 50 30 IHEARN CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccc(OC)cc3)c(=O)c2c1C ZINC000003010510 569435418 /nfs/dbraw/zinc/43/54/18/569435418.db2.gz JSVQEMSOYKAWJD-UHFFFAOYSA-N 0 0 429.523 3.616 50 30 IHEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccccc2OC)C1=O ZINC000003044125 569438561 /nfs/dbraw/zinc/43/85/61/569438561.db2.gz YULXHSRDDIGTQL-XLNRJJMWSA-N 0 0 445.342 3.681 50 30 IHEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccc(C)cc2)C1=O ZINC000003044150 569438569 /nfs/dbraw/zinc/43/85/69/569438569.db2.gz OVPXZBZHQXRNFR-XLNRJJMWSA-N 0 0 429.343 3.981 50 30 IHEARN N#CCCN(C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1F ZINC000003258779 569443116 /nfs/dbraw/zinc/44/31/16/569443116.db2.gz AFFOGRSDJRUIMF-UHFFFAOYSA-N 0 0 429.517 3.951 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCCCC3 ZINC000003421356 569450411 /nfs/dbraw/zinc/45/04/11/569450411.db2.gz VOEGMARDQPIQED-UHFFFAOYSA-N 0 0 430.555 3.940 50 30 IHEARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)c1C ZINC000003429401 569450692 /nfs/dbraw/zinc/45/06/92/569450692.db2.gz FFGMUTSXCIHGJC-UHFFFAOYSA-N 0 0 425.554 3.831 50 30 IHEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(/N=C(\C)c3ccc(Cl)cc3)C(=N)S2)cc1 ZINC000003983503 569457410 /nfs/dbraw/zinc/45/74/10/569457410.db2.gz IOWNVSWWAKUILW-LNEWEGDLSA-N 0 0 430.917 3.980 50 30 IHEARN CCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc21 ZINC000008836167 569477998 /nfs/dbraw/zinc/47/79/98/569477998.db2.gz BRZMQVDDKGHURE-MZJWZYIUSA-N 0 0 446.511 3.596 50 30 IHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000008917889 569486133 /nfs/dbraw/zinc/48/61/33/569486133.db2.gz FMQMPHDZDWSSTG-CROSZVBWSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN N#Cc1c(N)n(-c2ccc3ccccc3c2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 ZINC000008926123 569487241 /nfs/dbraw/zinc/48/72/41/569487241.db2.gz COJYMZJDEVOPGB-UHFFFAOYSA-N 0 0 425.364 3.997 50 30 IHEARN Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000040286733 569498124 /nfs/dbraw/zinc/49/81/24/569498124.db2.gz QJONBWAGIXPSQQ-UHFFFAOYSA-N 0 0 440.525 3.926 50 30 IHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OC)cc3C)cc2OCC(C)(C)C1=O ZINC000009167182 569509043 /nfs/dbraw/zinc/50/90/43/569509043.db2.gz QUVYPFCJTUMSOX-UHFFFAOYSA-N 0 0 430.526 3.742 50 30 IHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc2OCC(C)(C)C1=O ZINC000009171221 569509352 /nfs/dbraw/zinc/50/93/52/569509352.db2.gz JFMSUGVMXPIQBE-UHFFFAOYSA-N 0 0 434.489 3.573 50 30 IHEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc21 ZINC000009205998 569511321 /nfs/dbraw/zinc/51/13/21/569511321.db2.gz KRRABWYURLGQLF-RUZDIDTESA-N 0 0 426.476 3.521 50 30 IHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302654 569520890 /nfs/dbraw/zinc/52/08/90/569520890.db2.gz XHNCUUCUWOMSCJ-AWEZNQCLSA-N 0 0 429.571 3.948 50 30 IHEARN CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(cc4ccccn4c3=O)n2C(C)C)cc1 ZINC000009304308 569521164 /nfs/dbraw/zinc/52/11/64/569521164.db2.gz WOBYXQIWAHEEOI-SLEBQGDGSA-N 0 0 426.476 3.847 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F ZINC000009334550 569523170 /nfs/dbraw/zinc/52/31/70/569523170.db2.gz DWJKGFCGWQYZLY-QKKBWIMNSA-N 0 0 425.456 3.764 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009339641 569523809 /nfs/dbraw/zinc/52/38/09/569523809.db2.gz CHLDUYZFWCLTOK-ZHHPLPSFSA-N 0 0 434.536 3.564 50 30 IHEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2 ZINC000009446636 569535938 /nfs/dbraw/zinc/53/59/38/569535938.db2.gz XVYIHISYEGLCAS-LJQANCHMSA-N 0 0 428.838 3.763 50 30 IHEARN C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2sc(C)c(C)c2c1=O ZINC000009466370 569538133 /nfs/dbraw/zinc/53/81/33/569538133.db2.gz APVSJOSJFMTTIE-CYBMUJFWSA-N 0 0 430.580 3.994 50 30 IHEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccco3)cc2nc1SCc1cccnc1 ZINC000009474203 569539049 /nfs/dbraw/zinc/53/90/49/569539049.db2.gz HGEFITAWOVBECC-UHFFFAOYSA-N 0 0 432.505 3.793 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009487865 569539814 /nfs/dbraw/zinc/53/98/14/569539814.db2.gz LRVLCCZCUUZEFC-BZHIBMDNSA-N 0 0 434.970 3.574 50 30 IHEARN CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000009493338 569540762 /nfs/dbraw/zinc/54/07/62/569540762.db2.gz ZAXQYHUDJCNGMM-UHFFFAOYSA-N 0 0 425.441 3.715 50 30 IHEARN COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2CCC(C)C)cc(OC)c1O ZINC000009575641 569547982 /nfs/dbraw/zinc/54/79/82/569547982.db2.gz BLEPLZLYJTYWAG-GZTJUZNOSA-N 0 0 431.510 3.684 50 30 IHEARN C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009730398 569564421 /nfs/dbraw/zinc/56/44/21/569564421.db2.gz HDVPRNRIYLDRHM-HNNXBMFYSA-N 0 0 439.522 3.567 50 30 IHEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)OC)c1)c1nc(-c2ccccc2)cs1 ZINC000009963706 569575836 /nfs/dbraw/zinc/57/58/36/569575836.db2.gz AWVKGZUMNOMAPJ-UHFFFAOYSA-N 0 0 443.550 3.825 50 30 IHEARN N#Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)cc1 ZINC000010186965 569578543 /nfs/dbraw/zinc/57/85/43/569578543.db2.gz DIARFYGYBOMTNY-INIZCTEOSA-N 0 0 444.563 3.535 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(CC)cc2c1=O ZINC000010418465 569581965 /nfs/dbraw/zinc/58/19/65/569581965.db2.gz DDFGMNZOUANCDP-XJKSGUPXSA-N 0 0 448.614 3.703 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)nc2sc(CC)cc2c1=O ZINC000010418477 569581994 /nfs/dbraw/zinc/58/19/94/569581994.db2.gz DDFGMNZOUANCDP-CJNGLKHVSA-N 0 0 448.614 3.703 50 30 IHEARN C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000036207621 518297275 /nfs/dbraw/zinc/29/72/75/518297275.db2.gz BMFLHZKZOFLPQN-IBGZPJMESA-N 0 0 439.581 3.510 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC ZINC000021725548 518327437 /nfs/dbraw/zinc/32/74/37/518327437.db2.gz MJSHZRXDBPRNKQ-HNNXBMFYSA-N 0 0 430.489 3.977 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCc4ccccn4)c3)c(=O)c2c1 ZINC000020717646 518617298 /nfs/dbraw/zinc/61/72/98/518617298.db2.gz HHBUKACNMXMDEJ-UHFFFAOYSA-N 0 0 440.503 3.974 50 30 IHEARN C=C(CN(CC(=C)S(=O)(=O)C(C)(C)C)Cc1ccccc1)S(=O)(=O)C(C)(C)C ZINC000025557725 518648966 /nfs/dbraw/zinc/64/89/66/518648966.db2.gz WQHYBBSSSMEGMF-UHFFFAOYSA-N 0 0 427.632 3.943 50 30 IHEARN C=CCC[C@H](O)CN(CC=C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1 ZINC000036207167 518722663 /nfs/dbraw/zinc/72/26/63/518722663.db2.gz DSSPIYNHHBGXDN-INIZCTEOSA-N 0 0 425.554 3.975 50 30 IHEARN C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1nc2ccccc2s1 ZINC000012781020 518730652 /nfs/dbraw/zinc/73/06/52/518730652.db2.gz GLPWSBWIYDSHQN-UHFFFAOYSA-N 0 0 441.578 3.916 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)C1CC1 ZINC000036117514 518750267 /nfs/dbraw/zinc/75/02/67/518750267.db2.gz CHDSZSZRLFBRTM-NRFANRHFSA-N 0 0 440.565 3.686 50 30 IHEARN C=CCOc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1OC ZINC000058161730 519011335 /nfs/dbraw/zinc/01/13/35/519011335.db2.gz HEDHIMNPBZBQPK-VKXNWWILSA-N 0 0 434.536 3.623 50 30 IHEARN C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccc(C)cc2)cc1 ZINC000012291683 519045904 /nfs/dbraw/zinc/04/59/04/519045904.db2.gz UXDSFGVYXADNHH-LQWHRVPQSA-N 0 0 434.414 3.664 50 30 IHEARN C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccncc4)cc3)c(=O)c2c1 ZINC000020714714 519051095 /nfs/dbraw/zinc/05/10/95/519051095.db2.gz ZTXCGXRBSPEUEN-UHFFFAOYSA-N 0 0 426.476 3.584 50 30 IHEARN C=CCc1cc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000030256368 519127892 /nfs/dbraw/zinc/12/78/92/519127892.db2.gz FFKFYUMPAWNIBO-UHFFFAOYSA-N 0 0 427.476 3.561 50 30 IHEARN C=CCc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(OC)c1OC ZINC000022357544 519128319 /nfs/dbraw/zinc/12/83/19/519128319.db2.gz JZEKUJGTAHFYGC-UHFFFAOYSA-N 0 0 435.446 3.809 50 30 IHEARN C=CCn1c(CN(C(=O)CC(C)(C)C)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031220 519178510 /nfs/dbraw/zinc/17/85/10/519178510.db2.gz LHVWSZSOYLIADZ-UHFFFAOYSA-N 0 0 429.586 3.970 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1 ZINC000009304067 519183695 /nfs/dbraw/zinc/18/36/95/519183695.db2.gz OWMFNBZUGYZDLU-AWEZNQCLSA-N 0 0 444.586 3.939 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2ccsc2c1=O ZINC000012636309 519254228 /nfs/dbraw/zinc/25/42/28/519254228.db2.gz WHSQPBMPFAWDFU-LBPRGKRZSA-N 0 0 431.539 3.739 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccccc2OCC)c1C ZINC000064813553 519270228 /nfs/dbraw/zinc/27/02/28/519270228.db2.gz ZLDMXVDGCQVSBZ-UHFFFAOYSA-N 0 0 443.507 3.632 50 30 IHEARN C=CCn1c2nnc(Nc3ccc(C(=O)OCC)cc3)n2c2sc3c(c2c1=O)CCC3 ZINC000001264371 519274295 /nfs/dbraw/zinc/27/42/95/519274295.db2.gz DRVODEBZDATYLH-UHFFFAOYSA-N 0 0 435.509 3.701 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cc1 ZINC000012433049 519330319 /nfs/dbraw/zinc/33/03/19/519330319.db2.gz ZUWPYBOUHIZIEC-RUZDIDTESA-N 0 0 425.956 3.920 50 30 IHEARN CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000015613148 519381890 /nfs/dbraw/zinc/38/18/90/519381890.db2.gz HHVKBEKGFRYDOM-QHCPKHFHSA-N 0 0 439.581 3.863 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883586 519839523 /nfs/dbraw/zinc/83/95/23/519839523.db2.gz WJPZTRVPXHVLOL-OAQYLSRUSA-N 0 0 440.565 3.782 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 ZINC000019315190 520497059 /nfs/dbraw/zinc/49/70/59/520497059.db2.gz WCCZUUPXLSARBA-QGZVFWFLSA-N 0 0 437.277 3.822 50 30 IHEARN CCOc1c(Br)cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1OC ZINC000009595470 520591346 /nfs/dbraw/zinc/59/13/46/520591346.db2.gz CRPWEFNLZMTXNV-MDWZMJQESA-N 0 0 437.311 3.910 50 30 IHEARN CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)[C@@H](C#N)c3ccccc3)nc2c1 ZINC000003350395 520694346 /nfs/dbraw/zinc/69/43/46/520694346.db2.gz ITRDQMJNEHGLLH-KRWDZBQOSA-N 0 0 442.566 3.610 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000001133123 520877780 /nfs/dbraw/zinc/87/77/80/520877780.db2.gz ZRYSVVJPRRJINR-UWJYYQICSA-N 0 0 425.456 3.982 50 30 IHEARN CCCCOc1ccc(N(C(C)=O)C2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000027572197 520883700 /nfs/dbraw/zinc/88/37/00/520883700.db2.gz CSVUUOIXRVBVST-UHFFFAOYSA-N 0 0 448.519 3.841 50 30 IHEARN CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002426110 520995027 /nfs/dbraw/zinc/99/50/27/520995027.db2.gz JFENQPZWHFSQDD-IBGZPJMESA-N 0 0 428.382 3.863 50 30 IHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000012467122 521103340 /nfs/dbraw/zinc/10/33/40/521103340.db2.gz QMIVUAJSUATUGM-COPMAWBXSA-N 0 0 441.509 3.794 50 30 IHEARN CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)[C@H](C#N)c1nc(C)cs1 ZINC000022868771 521400131 /nfs/dbraw/zinc/40/01/31/521400131.db2.gz QRQVUTRYKOPVBN-ZDUSSCGKSA-N 0 0 442.522 3.955 50 30 IHEARN CCOc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc2c1=O ZINC000009495803 521446279 /nfs/dbraw/zinc/44/62/79/521446279.db2.gz ZRKHWAKNCXUCKZ-DEOSSOPVSA-N 0 0 448.548 3.685 50 30 IHEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccccc2F)CC1 ZINC000021046310 521678018 /nfs/dbraw/zinc/67/80/18/521678018.db2.gz XVTQPSKSVFBUDQ-UHFFFAOYSA-N 0 0 428.508 3.541 50 30 IHEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc(C)c2C)CC1 ZINC000021046289 521705198 /nfs/dbraw/zinc/70/51/98/521705198.db2.gz IIYDXLHEJNAHKL-UHFFFAOYSA-N 0 0 438.572 3.828 50 30 IHEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000013423929 521939238 /nfs/dbraw/zinc/93/92/38/521939238.db2.gz FCTNYSAXMJWLSP-HZSHHLKBSA-N 0 0 431.901 3.717 50 30 IHEARN COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)cc(OC)c1OC ZINC000020573772 521965711 /nfs/dbraw/zinc/96/57/11/521965711.db2.gz BPNRYMZPCGSJCN-ZDLGFXPLSA-N 0 0 425.481 3.938 50 30 IHEARN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000009428504 522113082 /nfs/dbraw/zinc/11/30/82/522113082.db2.gz FTISBJZTPWAPSN-YZNZPZSRSA-N 0 0 431.901 3.717 50 30 IHEARN CCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020646921 522386067 /nfs/dbraw/zinc/38/60/67/522386067.db2.gz RGFNQYUXGUPLIV-UHFFFAOYSA-N 0 0 438.959 3.983 50 30 IHEARN COc1cc(OC)c([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000018197968 522832572 /nfs/dbraw/zinc/83/25/72/522832572.db2.gz QDKACZAUWGQPFS-XUSGNXJCSA-N 0 0 438.509 3.781 50 30 IHEARN COc1cc(OC)c([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323093 522833389 /nfs/dbraw/zinc/83/33/89/522833389.db2.gz YMBHZJNKCBRMFF-GIPWTMENSA-N 0 0 438.440 3.668 50 30 IHEARN COC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 ZINC000000714562 522893338 /nfs/dbraw/zinc/89/33/38/522893338.db2.gz BZXJXKJLFAYPTQ-LJQANCHMSA-N 0 0 448.479 3.580 50 30 IHEARN COc1cc2c(cc1OC)C(=CC(=O)c1cc(Br)c3c(c1)OCCO3)NCC2 ZINC000013576597 523019302 /nfs/dbraw/zinc/01/93/02/523019302.db2.gz KQORDAREEWWCIV-WJDWOHSUSA-N 0 0 446.297 3.607 50 30 IHEARN CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1cccs1 ZINC000012340768 523223493 /nfs/dbraw/zinc/22/34/93/523223493.db2.gz ZLMHFGRQGCZCHI-UHFFFAOYSA-N 0 0 435.538 3.815 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC ZINC000013569199 523279360 /nfs/dbraw/zinc/27/93/60/523279360.db2.gz XZRRCKOGDWAGFH-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1OC ZINC000012418356 523654228 /nfs/dbraw/zinc/65/42/28/523654228.db2.gz WACIDWNVRRKBTM-UHFFFAOYSA-N 0 0 432.480 3.501 50 30 IHEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccccc4C)CC3)s2)c1 ZINC000021704664 524123879 /nfs/dbraw/zinc/12/38/79/524123879.db2.gz KNWGWYPATITKAI-UHFFFAOYSA-N 0 0 435.553 3.868 50 30 IHEARN COc1cccc([C@H]2c3c(N)nc(SC)nc3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000012536989 524190092 /nfs/dbraw/zinc/19/00/92/524190092.db2.gz HNRLVQSABPNVBJ-OAHLLOKOSA-N 0 0 426.542 3.999 50 30 IHEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccco4)o3)cc2)C1 ZINC000036627939 524242932 /nfs/dbraw/zinc/24/29/32/524242932.db2.gz ZMPRFJGRWDYELZ-OAHLLOKOSA-N 0 0 426.498 3.839 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102881702 524889334 /nfs/dbraw/zinc/88/93/34/524889334.db2.gz ZZFMYRHSUYNNQJ-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN C[C@H](NC(=O)C[S@@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F ZINC000012912153 524986346 /nfs/dbraw/zinc/98/63/46/524986346.db2.gz DCIYGQHFOXILGL-BPFZGRQWSA-N 0 0 427.341 3.786 50 30 IHEARN C[C@@H](NC(=O)C[S@@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F ZINC000012912148 525132462 /nfs/dbraw/zinc/13/24/62/525132462.db2.gz DCIYGQHFOXILGL-GJYRWCTHSA-N 0 0 427.341 3.786 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198953 525232812 /nfs/dbraw/zinc/23/28/12/525232812.db2.gz SCMSUHXYTJEOIW-GAJHUEQPSA-N 0 0 445.523 3.910 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001463494 525386329 /nfs/dbraw/zinc/38/63/29/525386329.db2.gz DWIBQYBEMBAJNB-NRFANRHFSA-N 0 0 434.448 3.779 50 30 IHEARN COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 ZINC000012780592 525408384 /nfs/dbraw/zinc/40/83/84/525408384.db2.gz OBGVNVRERZDKAU-JOCHJYFZSA-N 0 0 441.553 3.645 50 30 IHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000013646956 525628284 /nfs/dbraw/zinc/62/82/84/525628284.db2.gz SSQPPXHJFXBZCY-CBGDNZLLSA-N 0 0 436.537 3.590 50 30 IHEARN Cc1c2c(cc3c1OCN(CCCN1CCOCC1)C3)C(=O)/C(=C/c1ccccc1F)O2 ZINC000012321386 525932171 /nfs/dbraw/zinc/93/21/71/525932171.db2.gz URNHFBAUHWPMEJ-HMAPJEAMSA-N 0 0 438.499 3.625 50 30 IHEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000012447570 526240695 /nfs/dbraw/zinc/24/06/95/526240695.db2.gz ZKCIZRUNBYAAHG-HKQJZWTQSA-N 0 0 434.499 3.636 50 30 IHEARN N#CCCCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000021713589 526446023 /nfs/dbraw/zinc/44/60/23/526446023.db2.gz JHRITPNLUILVJF-UHFFFAOYSA-N 0 0 438.855 3.606 50 30 IHEARN N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccccc1F ZINC000012801962 526452106 /nfs/dbraw/zinc/45/21/06/526452106.db2.gz RFCCTCUABKOAAF-UHFFFAOYSA-N 0 0 432.484 3.994 50 30 IHEARN N#CCCn1c2ccccc2nc1SCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000011960854 526465472 /nfs/dbraw/zinc/46/54/72/526465472.db2.gz HJWNWJDCTOSFOI-UHFFFAOYSA-N 0 0 447.564 3.919 50 30 IHEARN Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)Nc1ccc(OCC#N)cc1 ZINC000040141383 527521781 /nfs/dbraw/zinc/52/17/81/527521781.db2.gz VXKCLXGJTFEEDU-UHFFFAOYSA-N 0 0 429.402 3.987 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000000662243 555527107 /nfs/dbraw/zinc/52/71/07/555527107.db2.gz JDPCIBBAUGXNEA-JHGXHUTESA-N 0 0 429.473 3.593 50 30 IHEARN COc1cccc([C@H]2c3c(=O)[nH]c(SCC(C)=O)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000001035430 555607788 /nfs/dbraw/zinc/60/77/88/555607788.db2.gz XRPWJNQFSCZTLM-QGZVFWFLSA-N 0 0 439.537 3.660 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2COc2ccccc2)cc(Br)c1O ZINC000001243476 555687489 /nfs/dbraw/zinc/68/74/89/555687489.db2.gz VANNOQIAVNYVHP-DJKKODMXSA-N 0 0 435.303 3.505 50 30 IHEARN CCOC(=O)c1c2c(sc1NC(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000002072635 555735136 /nfs/dbraw/zinc/73/51/36/555735136.db2.gz GHNOJEBKZPAOGF-SRZZPIQSSA-N 0 0 431.470 3.701 50 30 IHEARN N#CCNC(=O)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F ZINC000002756496 555811200 /nfs/dbraw/zinc/81/12/00/555811200.db2.gz CXFLCXKADUUTPN-MNOVXSKESA-N 0 0 428.212 3.559 50 30 IHEARN CCCCCCCC(=O)N[C@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl ZINC000002923645 555863482 /nfs/dbraw/zinc/86/34/82/555863482.db2.gz XXSUFTPTOGSXPB-HNNXBMFYSA-N 0 0 444.812 3.919 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1c(F)cccc1Cl ZINC000003631427 555941768 /nfs/dbraw/zinc/94/17/68/555941768.db2.gz LCDCXQRBGZMGFG-HYSXXQEESA-N 0 0 435.879 3.655 50 30 IHEARN CCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008386810 556162515 /nfs/dbraw/zinc/16/25/15/556162515.db2.gz AOMGBDDMCPTPBB-UHFFFAOYSA-N 0 0 443.573 3.515 50 30 IHEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3C=CCC[C@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453227 556184146 /nfs/dbraw/zinc/18/41/46/556184146.db2.gz YFMCCSJZZASRKC-XMERXJNXSA-N 0 0 429.472 3.681 50 30 IHEARN COc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3ccccc32)cc1OC ZINC000008919070 556233215 /nfs/dbraw/zinc/23/32/15/556233215.db2.gz STSCHUQKNMNCNV-VSFTXHECSA-N 0 0 433.460 3.704 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008951536 556235728 /nfs/dbraw/zinc/23/57/28/556235728.db2.gz QXRQXHLJXPXXNU-QFIPXVFZSA-N 0 0 439.508 3.935 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009374235 556286428 /nfs/dbraw/zinc/28/64/28/556286428.db2.gz AEFXRKJGJAXZQP-HXUWFJFHSA-N 0 0 440.452 3.527 50 30 IHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000009559979 556299184 /nfs/dbraw/zinc/29/91/84/556299184.db2.gz UGPYHPJZXIOTCS-CRAIPNDOSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccccc1N=C(Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccc(F)cc1 ZINC000013784773 556308912 /nfs/dbraw/zinc/30/89/12/556308912.db2.gz SBBHVLQPVQUEHV-UHFFFAOYSA-N 0 0 429.477 3.510 50 30 IHEARN C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000032809061 556370145 /nfs/dbraw/zinc/37/01/45/556370145.db2.gz IFSXKROQWFQOSV-CQSZACIVSA-N 0 0 432.307 3.617 50 30 IHEARN CC1=C(Br)C(=O)C(C(C)C)=CC1=NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000012017200 556386798 /nfs/dbraw/zinc/38/67/98/556386798.db2.gz XWMUCUFPELZASD-NBVRZTHBSA-N 0 0 427.276 3.559 50 30 IHEARN COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(Cl)cc3)C2=O)cc1 ZINC000015163311 556507174 /nfs/dbraw/zinc/50/71/74/556507174.db2.gz JQCCYWYCKYDNNY-UXHMZNKVSA-N 0 0 430.917 3.662 50 30 IHEARN CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C#N)cc1 ZINC000072300867 556523533 /nfs/dbraw/zinc/52/35/33/556523533.db2.gz PBQLMSMWXLNFFI-UHFFFAOYSA-N 0 0 441.553 3.798 50 30 IHEARN C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015886960 556561608 /nfs/dbraw/zinc/56/16/08/556561608.db2.gz MNSGNOHZCMEQCT-CYBMUJFWSA-N 0 0 437.974 3.930 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000015934794 556565629 /nfs/dbraw/zinc/56/56/29/556565629.db2.gz GZKWNXNTDIWVOX-SBUREZEXSA-N 0 0 443.503 3.875 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 ZINC000033785381 556567762 /nfs/dbraw/zinc/56/77/62/556567762.db2.gz XQXIIYDDWCIRTG-YNXJIDDESA-N 0 0 429.488 3.780 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc3c(c2)OCCO3)c1C ZINC000032971918 556590595 /nfs/dbraw/zinc/59/05/95/556590595.db2.gz LAJCNQJEOCZHIT-UHFFFAOYSA-N 0 0 447.539 3.998 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972468 556590764 /nfs/dbraw/zinc/59/07/64/556590764.db2.gz YIUKMCUSJYZRRA-UHFFFAOYSA-N 0 0 447.539 3.920 50 30 IHEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2)c(C)n1 ZINC000032972754 556591094 /nfs/dbraw/zinc/59/10/94/556591094.db2.gz PILSNHKTWZLKNI-UHFFFAOYSA-N 0 0 432.528 3.958 50 30 IHEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(OC)c2)c(C)n1 ZINC000032972818 556591680 /nfs/dbraw/zinc/59/16/80/556591680.db2.gz DBQYIYBORROEHO-UHFFFAOYSA-N 0 0 449.511 3.737 50 30 IHEARN COc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc1OC ZINC000032973601 556594596 /nfs/dbraw/zinc/59/45/96/556594596.db2.gz VHNIICDLLPPHOH-UHFFFAOYSA-N 0 0 449.555 3.803 50 30 IHEARN N#Cc1ccccc1Oc1ccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)cn1 ZINC000032915379 556612307 /nfs/dbraw/zinc/61/23/07/556612307.db2.gz BYWVRQQOPXUETB-UHFFFAOYSA-N 0 0 425.448 3.943 50 30 IHEARN Cc1cccc2c3nnc(N=NCc4cc(I)ccc4O)nc3[nH]c21 ZINC000016671794 556622111 /nfs/dbraw/zinc/62/21/11/556622111.db2.gz CMKLSJNEXVNPGC-UWVJOHFNSA-N 0 0 444.236 3.571 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1F ZINC000016736582 556633505 /nfs/dbraw/zinc/63/35/05/556633505.db2.gz JADFCNALQFHNMA-HXUWFJFHSA-N 0 0 439.443 3.601 50 30 IHEARN CCCCCCCCCn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100670260 556642654 /nfs/dbraw/zinc/64/26/54/556642654.db2.gz UKPLAUNSQFQIAN-WGOQTCKBSA-N 0 0 440.548 3.716 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1ccco1 ZINC000016807341 556644415 /nfs/dbraw/zinc/64/44/15/556644415.db2.gz LAAISLTYMUATIH-QFIPXVFZSA-N 0 0 447.443 3.838 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(c4nccs4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000016807805 556644835 /nfs/dbraw/zinc/64/48/35/556644835.db2.gz VDZOGMQZFIKJQK-CWTRNNRKSA-N 0 0 434.473 3.955 50 30 IHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000016959798 556651108 /nfs/dbraw/zinc/65/11/08/556651108.db2.gz ZKAXYLKTNRMIRJ-KRWDZBQOSA-N 0 0 425.510 3.630 50 30 IHEARN COCCCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000011859600 556664115 /nfs/dbraw/zinc/66/41/15/556664115.db2.gz VTAOAFNLKHMMSN-JHRGVAJVSA-N 0 0 434.514 3.523 50 30 IHEARN CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000011866179 556665923 /nfs/dbraw/zinc/66/59/23/556665923.db2.gz ZXFUOQBIJXUYBD-MFOYZWKCSA-N 0 0 428.437 3.579 50 30 biogenic IHEARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccccc2)C[C@]1(C)O ZINC000017293425 556674867 /nfs/dbraw/zinc/67/48/67/556674867.db2.gz DLNWQENGZDNWIT-IWVQSBAOSA-N 0 0 438.524 3.752 50 30 IHEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017371853 556676905 /nfs/dbraw/zinc/67/69/05/556676905.db2.gz UBPGGTRAOZCMGG-LSHDLFTRSA-N 0 0 431.368 3.636 50 30 IHEARN COc1ccc(C=NN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1OC ZINC000252589203 556692365 /nfs/dbraw/zinc/69/23/65/556692365.db2.gz AILXYQGNSGBDCP-ZZGZBPTQSA-N 0 0 444.534 3.956 50 30 IHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019314543 556735552 /nfs/dbraw/zinc/73/55/52/556735552.db2.gz FQRDFRZLZYDRCG-LJQANCHMSA-N 0 0 442.468 3.881 50 30 IHEARN CCOC(=O)c1sc(NC(=O)c2ccc(I)cc2)c(C#N)c1C ZINC000023234574 556747875 /nfs/dbraw/zinc/74/78/75/556747875.db2.gz PCRNVSJMXVDEKM-UHFFFAOYSA-N 0 0 440.262 3.962 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 ZINC000019677599 556841452 /nfs/dbraw/zinc/84/14/52/556841452.db2.gz DJVDHXVRDYMDRB-UHFFFAOYSA-N 0 0 426.498 3.533 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000019857888 556931714 /nfs/dbraw/zinc/93/17/14/556931714.db2.gz NAENSSYXXUOWNC-JEBQAFNWSA-N 0 0 443.546 3.743 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883584 556937903 /nfs/dbraw/zinc/93/79/03/556937903.db2.gz WJPZTRVPXHVLOL-NRFANRHFSA-N 0 0 440.565 3.782 50 30 IHEARN CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)N[C@@H](CC)C(=O)OCC)cc1 ZINC000019892534 556939886 /nfs/dbraw/zinc/93/98/86/556939886.db2.gz KTOVFIDNFHGQCW-NOCRFKNCSA-N 0 0 440.334 3.785 50 30 IHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCC2=O)c1 ZINC000032940104 556944240 /nfs/dbraw/zinc/94/42/40/556944240.db2.gz MSNQYYDCBDXPRK-QFIPXVFZSA-N 0 0 443.521 3.745 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/c3cc(Br)ccc3N(CN(C)C)C2=O)cc1 ZINC000019939542 556953307 /nfs/dbraw/zinc/95/33/07/556953307.db2.gz UCJJIJHZYOUEBH-PYCFMQQDSA-N 0 0 430.302 3.612 50 30 IHEARN CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C#N)cc3C2=O)cc1 ZINC000013957511 557004607 /nfs/dbraw/zinc/00/46/07/557004607.db2.gz ODFPGSZFGOFVCA-UHFFFAOYSA-N 0 0 425.400 3.536 50 30 IHEARN N#Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 ZINC000023126143 557006712 /nfs/dbraw/zinc/00/67/12/557006712.db2.gz YVSJNTKHOWHIBJ-UHFFFAOYSA-N 0 0 431.839 3.729 50 30 IHEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2Cl)CC1 ZINC000046021887 557021282 /nfs/dbraw/zinc/02/12/82/557021282.db2.gz VBMLMANFXVJOFL-UHFFFAOYSA-N 0 0 430.936 3.665 50 30 IHEARN Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)c12 ZINC000010772373 557025886 /nfs/dbraw/zinc/02/58/86/557025886.db2.gz JNDOVSQDKLLRBG-MRXNPFEDSA-N 0 0 439.475 3.999 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131786 557040103 /nfs/dbraw/zinc/04/01/03/557040103.db2.gz OXQBXNQRMJSDNS-OAHLLOKOSA-N 0 0 435.883 3.873 50 30 IHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1C ZINC000046133553 557040186 /nfs/dbraw/zinc/04/01/86/557040186.db2.gz MCPVDEQMQOIBKV-UHFFFAOYSA-N 0 0 428.964 3.795 50 30 IHEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccc(C)cc3)cc2)c(=O)c1=O ZINC000033272723 557052416 /nfs/dbraw/zinc/05/24/16/557052416.db2.gz IXBSTTHGHSIJLI-UHFFFAOYSA-N 0 0 439.515 3.636 50 30 IHEARN COc1cccc([C@@H](C)N(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c2cnn(C)c2)c1 ZINC000048308823 557059586 /nfs/dbraw/zinc/05/95/86/557059586.db2.gz CAIZEAGFMRKOQS-GOSISDBHSA-N 0 0 444.539 3.706 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008440606 557099018 /nfs/dbraw/zinc/09/90/18/557099018.db2.gz QOZUOIKSJSOXNV-JOCHJYFZSA-N 0 0 437.492 3.875 50 30 IHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(Cl)c(C)c2)CC1=O ZINC000033320905 557104480 /nfs/dbraw/zinc/10/44/80/557104480.db2.gz FQEDVRYQBJEOMU-QZTJIDSGSA-N 0 0 439.943 3.940 50 30 IHEARN COc1ccc(OC)c(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)c1 ZINC000024715360 557124899 /nfs/dbraw/zinc/12/48/99/557124899.db2.gz NYZKRXJPJYYDKN-UHFFFAOYSA-N 0 0 449.536 3.949 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008919417 557126455 /nfs/dbraw/zinc/12/64/55/557126455.db2.gz IQEXHUFDGWKQLO-FQEVSTJZSA-N 0 0 434.404 3.975 50 30 IHEARN CN(CC(=O)NCCC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000024763074 557135303 /nfs/dbraw/zinc/13/53/03/557135303.db2.gz SZEMKSVSXJLLDS-UHFFFAOYSA-N 0 0 447.560 3.517 50 30 IHEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000011399930 557140278 /nfs/dbraw/zinc/14/02/78/557140278.db2.gz PGTMDARUYJIAGN-OAHLLOKOSA-N 0 0 447.944 3.792 50 30 IHEARN CCOc1ccc(CCNC(=O)CSc2nc(C)cc(COC)c2C#N)cc1OCC ZINC000000719756 557149298 /nfs/dbraw/zinc/14/92/98/557149298.db2.gz OESMUCAOTABBAZ-UHFFFAOYSA-N 0 0 443.569 3.657 50 30 IHEARN COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccccc2)c2ccccc2C1=O ZINC000100822142 557187913 /nfs/dbraw/zinc/18/79/13/557187913.db2.gz QCLQTONFUZURLI-QLYXXIJNSA-N 0 0 446.484 3.844 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913097 557199998 /nfs/dbraw/zinc/19/99/98/557199998.db2.gz PNVANOUMESZEMF-GWSFVKJMSA-N 0 0 444.534 3.551 50 30 IHEARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000025266150 557202169 /nfs/dbraw/zinc/20/21/69/557202169.db2.gz PDJXHYYFPWJSKA-UHFFFAOYSA-N 0 0 449.598 3.564 50 30 IHEARN Cc1ccc(C)c(N2N=C(C(=O)C=C3NCCc4cc5c(cc43)OCCCO5)CCC2=O)c1 ZINC000100936192 557202741 /nfs/dbraw/zinc/20/27/41/557202741.db2.gz MYDDYGAKGGGOMO-QNGOZBTKSA-N 0 0 445.519 3.703 50 30 IHEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100974131 557209186 /nfs/dbraw/zinc/20/91/86/557209186.db2.gz MRIXSVTUSPPUAZ-CBFHDUEPSA-N 0 0 441.328 3.723 50 30 IHEARN COc1ccc(NC(=O)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 ZINC000097950870 557230706 /nfs/dbraw/zinc/23/07/06/557230706.db2.gz GEECBWCGXXJTPI-UHFFFAOYSA-N 0 0 430.198 3.930 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(O)cc2)cc1OC ZINC000018197094 557248662 /nfs/dbraw/zinc/24/86/62/557248662.db2.gz SNWQMLMSNYJCKE-XOBRGWDASA-N 0 0 433.464 3.796 50 30 IHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000018197923 557249595 /nfs/dbraw/zinc/24/95/95/557249595.db2.gz FEHMPLQNCVFKOF-BLVKFPJESA-N 0 0 438.509 3.781 50 30 IHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000018198650 557250219 /nfs/dbraw/zinc/25/02/19/557250219.db2.gz LESYTZNSENUUTC-IBGZPJMESA-N 0 0 434.481 3.896 50 30 IHEARN CCCCS(=O)(=O)c1nnc(NC(=O)COc2ccc(Br)cc2)s1 ZINC000027664210 557270299 /nfs/dbraw/zinc/27/02/99/557270299.db2.gz SCFMYTVLMKBFRC-UHFFFAOYSA-N 0 0 434.337 3.541 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000100904137 557278180 /nfs/dbraw/zinc/27/81/80/557278180.db2.gz CULCZRACWCOTSQ-WOWGLZSGSA-N 0 0 440.468 3.621 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000100914873 557278404 /nfs/dbraw/zinc/27/84/04/557278404.db2.gz YHNAOFDLFSVMGF-SESVDKBCSA-N 0 0 430.460 3.684 50 30 IHEARN C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCC3 ZINC000002848068 557302076 /nfs/dbraw/zinc/30/20/76/557302076.db2.gz BEFGAKCWMKOCJW-UHFFFAOYSA-N 0 0 429.567 3.914 50 30 IHEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002871829 557312538 /nfs/dbraw/zinc/31/25/38/557312538.db2.gz ZBYWDWNKQVSJAC-QFIPXVFZSA-N 0 0 428.554 3.729 50 30 IHEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000002859405 557313432 /nfs/dbraw/zinc/31/34/32/557313432.db2.gz MVVJRGFQICLYFD-UHFFFAOYSA-N 0 0 439.541 3.841 50 30 IHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC ZINC000033162063 557327897 /nfs/dbraw/zinc/32/78/97/557327897.db2.gz ZAPDCJZJKTZSLL-PDGQHHTCSA-N 0 0 425.897 3.593 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000102535261 557344868 /nfs/dbraw/zinc/34/48/68/557344868.db2.gz NBRJDJPKLPSVCM-SELCWUDQSA-N 0 0 430.298 3.907 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2)s1 ZINC000102663859 557362264 /nfs/dbraw/zinc/36/22/64/557362264.db2.gz LTMRDIPFPMGEOS-LNMXKIQISA-N 0 0 433.489 3.796 50 30 IHEARN CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102668433 557362927 /nfs/dbraw/zinc/36/29/27/557362927.db2.gz NUYDBNSIIXYZLT-ANUZPMASSA-N 0 0 449.642 3.715 50 30 IHEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 ZINC000102702916 557365752 /nfs/dbraw/zinc/36/57/52/557365752.db2.gz LKTCECPFBNJIFW-ACZWGRGYSA-N 0 0 433.533 3.868 50 30 IHEARN COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102726288 557370012 /nfs/dbraw/zinc/37/00/12/557370012.db2.gz MWCRCNWBUYINLY-HOGKFDNTSA-N 0 0 439.508 3.804 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102750244 557379499 /nfs/dbraw/zinc/37/94/99/557379499.db2.gz LJLWDTAFOSVUMY-YDJIHCHBSA-N 0 0 436.899 3.707 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771384 557381704 /nfs/dbraw/zinc/38/17/04/557381704.db2.gz ZQJSTVBQLVGSRC-RYXQFPCESA-N 0 0 443.503 3.719 50 30 IHEARN CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102806394 557387244 /nfs/dbraw/zinc/38/72/44/557387244.db2.gz FDLNKROYTVNBJG-NHFXJNLRSA-N 0 0 449.419 3.916 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102799701 557389718 /nfs/dbraw/zinc/38/97/18/557389718.db2.gz GTKWUKPEWHQCKS-GHNGSUTGSA-N 0 0 430.844 3.706 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102859316 557399379 /nfs/dbraw/zinc/39/93/79/557399379.db2.gz VBNYJKFHUWYZQR-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102876152 557402262 /nfs/dbraw/zinc/40/22/62/557402262.db2.gz TUOBQEJGGJSZON-GHNGSUTGSA-N 0 0 430.298 3.907 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102863817 557403709 /nfs/dbraw/zinc/40/37/09/557403709.db2.gz FZDXBVXOWDZYBB-MRJHHRETSA-N 0 0 445.431 3.620 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000102864705 557403991 /nfs/dbraw/zinc/40/39/91/557403991.db2.gz STKCCUIIKBQJLB-IXCJUEIHSA-N 0 0 427.884 3.949 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000102869282 557405024 /nfs/dbraw/zinc/40/50/24/557405024.db2.gz OKGXAIMMVZHVLZ-MRJHHRETSA-N 0 0 434.448 3.935 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)C)cc1 ZINC000102896067 557406300 /nfs/dbraw/zinc/40/63/00/557406300.db2.gz FCSDOLSIYWLXKW-HOGKFDNTSA-N 0 0 437.492 3.649 50 30 IHEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102882523 557408514 /nfs/dbraw/zinc/40/85/14/557408514.db2.gz FRBPRIQSTKKXLB-JBCNATCCSA-N 0 0 435.480 3.777 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102925964 557410043 /nfs/dbraw/zinc/41/00/43/557410043.db2.gz VAUSENIJFDAUTF-UDOZCRMJSA-N 0 0 427.884 3.949 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1 ZINC000100526492 557419058 /nfs/dbraw/zinc/41/90/58/557419058.db2.gz FNQJCYSDKLGTAI-HOGKFDNTSA-N 0 0 438.524 3.883 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000106340693 557528185 /nfs/dbraw/zinc/52/81/85/557528185.db2.gz YHNAOFDLFSVMGF-HMXCVIKNSA-N 0 0 430.460 3.684 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1ccncc1 ZINC000045939564 557548635 /nfs/dbraw/zinc/54/86/35/557548635.db2.gz QBMIDESMWWWDFC-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Cc1c[nH]c3ccccc13)C2 ZINC000097096482 557832245 /nfs/dbraw/zinc/83/22/45/557832245.db2.gz KEUKDGWEKLYSTR-RUZDIDTESA-N 0 0 431.540 3.654 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001463495 562922076 /nfs/dbraw/zinc/92/20/76/562922076.db2.gz DWIBQYBEMBAJNB-OAQYLSRUSA-N 0 0 434.448 3.779 50 30 IHEARN C[C@@H](OC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 ZINC000009958298 562977866 /nfs/dbraw/zinc/97/78/66/562977866.db2.gz DRFIMJUFTIOYAX-LJQANCHMSA-N 0 0 447.535 3.847 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000015890537 563018253 /nfs/dbraw/zinc/01/82/53/563018253.db2.gz HIMZMMQCWTUDBM-JSJMYKNQSA-N 0 0 442.990 3.530 50 30 IHEARN CCOc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1 ZINC000000937435 568638981 /nfs/dbraw/zinc/63/89/81/568638981.db2.gz UXWOMKPKYYOBMW-UHFFFAOYSA-N 0 0 434.463 3.698 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000003624272 568751772 /nfs/dbraw/zinc/75/17/72/568751772.db2.gz BPNRASYUCWLFEO-JOCHJYFZSA-N 0 0 446.425 3.996 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C(=O)NC1=S ZINC000009260149 568818321 /nfs/dbraw/zinc/81/83/21/568818321.db2.gz HKFPDMWXDVWUAD-SFQUDFHCSA-N 0 0 440.496 3.616 50 30 IHEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000011969085 568821059 /nfs/dbraw/zinc/82/10/59/568821059.db2.gz UEEUHFPBXHZOBT-UHFFFAOYSA-N 0 0 429.480 3.750 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1 ZINC000012048991 568821293 /nfs/dbraw/zinc/82/12/93/568821293.db2.gz HDJPEVBVIPLMDW-IBGZPJMESA-N 0 0 425.435 3.673 50 30 IHEARN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1csc(C)n1)C2 ZINC000014540708 568826352 /nfs/dbraw/zinc/82/63/52/568826352.db2.gz WDQAUSGONKHFID-LJQANCHMSA-N 0 0 427.618 3.840 50 30 IHEARN C=CCSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 ZINC000015839571 568828717 /nfs/dbraw/zinc/82/87/17/568828717.db2.gz CELNLQKEBXIOOW-QHCPKHFHSA-N 0 0 438.553 3.623 50 30 IHEARN C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c2ccccc21 ZINC000016701175 568830087 /nfs/dbraw/zinc/83/00/87/568830087.db2.gz ODXVKGVFADLIKP-HNENSFHCSA-N 0 0 436.514 3.720 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020167024 568836847 /nfs/dbraw/zinc/83/68/47/568836847.db2.gz LNZWSYBQNXRMIK-DEOSSOPVSA-N 0 0 448.563 3.912 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000019948788 568838289 /nfs/dbraw/zinc/83/82/89/568838289.db2.gz JWUSQRVRLPEKHV-OAQYLSRUSA-N 0 0 440.927 3.641 50 30 IHEARN N#Cc1ccc(C(=O)N2CCC(c3nnc(C(=O)Nc4cccc(F)c4)s3)CC2)cc1 ZINC000015827868 568841037 /nfs/dbraw/zinc/84/10/37/568841037.db2.gz OWKXYULFWSERIN-UHFFFAOYSA-N 0 0 435.484 3.821 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(C)c2C)NCc2ccccn2)cc1 ZINC000015828050 568841105 /nfs/dbraw/zinc/84/11/05/568841105.db2.gz XGHCQXZMHGLGAF-UHFFFAOYSA-N 0 0 429.524 3.542 50 30 IHEARN O=S(=O)(OCC(COS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000003137053 568841747 /nfs/dbraw/zinc/84/17/47/568841747.db2.gz JLPXUDPQKSKJEP-UHFFFAOYSA-N 0 0 432.519 3.581 50 30 IHEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccs1 ZINC000019913092 568855545 /nfs/dbraw/zinc/85/55/45/568855545.db2.gz DKCAILGMTATOCQ-RFEGFLMKSA-N 0 0 448.569 3.691 50 30 IHEARN C=CCN1C(=O)N(c2cccc(F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020324212 568855884 /nfs/dbraw/zinc/85/58/84/568855884.db2.gz TTYZVUVPJMHSLN-HXUWFJFHSA-N 0 0 425.460 3.967 50 30 IHEARN C=CCc1c(OCC(=O)Nc2ccc(F)c(Cl)c2)ccc2nc3n(c(=O)c21)CCC3 ZINC000020426727 568856072 /nfs/dbraw/zinc/85/60/72/568856072.db2.gz IPDCRGSURCRQHJ-UHFFFAOYSA-N 0 0 427.863 3.881 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)c3cc(OC)c(C)c(OC)c3)n2)n[nH]c1=S ZINC000026042919 568862609 /nfs/dbraw/zinc/86/26/09/568862609.db2.gz GDVQIMCWIWFXLD-UHFFFAOYSA-N 0 0 431.543 3.752 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(COc2ccccc2)cc1 ZINC000035344000 568880467 /nfs/dbraw/zinc/88/04/67/568880467.db2.gz JQDOOMCNIQKEOH-UHFFFAOYSA-N 0 0 449.532 3.989 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000217602097 568883373 /nfs/dbraw/zinc/88/33/73/568883373.db2.gz ZKURANFXYXMRLU-OEPMTFCVSA-N 0 0 443.546 3.743 50 30 IHEARN CCN1C(=O)C(=CNc2c(C#N)c(C)c(C)n2C2CCCCC2)C(=O)N(CC)C1=S ZINC000006550756 568931104 /nfs/dbraw/zinc/93/11/04/568931104.db2.gz RTKICMYATFLRNJ-UHFFFAOYSA-N 0 0 427.574 3.773 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000169620843 568969866 /nfs/dbraw/zinc/96/98/66/568969866.db2.gz QYYFJCSVYHKMBF-BAGYTPMASA-N 0 0 444.487 3.992 50 30 IHEARN Cc1cccc(CNC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)c1 ZINC000065132331 569109845 /nfs/dbraw/zinc/10/98/45/569109845.db2.gz TVMOZWKRZYRPSB-UHFFFAOYSA-N 0 0 430.493 3.511 50 30 IHEARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000010218691 569153492 /nfs/dbraw/zinc/15/34/92/569153492.db2.gz FFKHZJPIDDHDCH-CQSZACIVSA-N 0 0 432.567 3.946 50 30 IHEARN C=CCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000002137046 569185402 /nfs/dbraw/zinc/18/54/02/569185402.db2.gz ZGXWTGGQOCKYNC-UHFFFAOYSA-N 0 0 430.420 3.650 50 30 biogenic IHEARN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OC)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252612904 569197376 /nfs/dbraw/zinc/19/73/76/569197376.db2.gz IWWWKCVBCUBGGE-GIKHVEQZSA-N 0 0 427.438 3.624 50 30 IHEARN CC(=NNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccncc2)c1 ZINC000252628867 569203739 /nfs/dbraw/zinc/20/37/39/569203739.db2.gz SZRQZWRMRGSEBG-UHFFFAOYSA-N 0 0 428.901 3.690 50 30 IHEARN CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1 ZINC000252629980 569204068 /nfs/dbraw/zinc/20/40/68/569204068.db2.gz URQUGTZPXFXYAK-SFHVURJKSA-N 0 0 425.510 3.762 50 30 IHEARN COC(CN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccccc1)OC ZINC000252640234 569208458 /nfs/dbraw/zinc/20/84/58/569208458.db2.gz YRUGBAHIXREISD-SFHVURJKSA-N 0 0 427.526 3.574 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1 ZINC000252670619 569209932 /nfs/dbraw/zinc/20/99/32/569209932.db2.gz LEAKXRVJKLWWGI-UHFFFAOYSA-N 0 0 425.492 3.761 50 30 IHEARN COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc(OC)c1OC ZINC000002249841 569214824 /nfs/dbraw/zinc/21/48/24/569214824.db2.gz NNKJCFAJJYAGCW-NSHDSACASA-N 0 0 445.566 3.897 50 30 IHEARN CC1(C)c2ccccc2N(CC(=O)NCC#N)[C@]12C=Cc1ccc(Br)cc1O2 ZINC000002257337 569215328 /nfs/dbraw/zinc/21/53/28/569215328.db2.gz GERMWBFUXVAZLZ-QFIPXVFZSA-N 0 0 438.325 3.989 50 30 IHEARN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccnc3ccccc31)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200543 569287906 /nfs/dbraw/zinc/28/79/06/569287906.db2.gz BXXGXMAIOMLODU-HXPMCKFVSA-N 0 0 442.500 3.631 50 30 IHEARN COC[C@H](C)n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nc2ccccc2c1=O ZINC000008748885 569290311 /nfs/dbraw/zinc/29/03/11/569290311.db2.gz WSLJTNGYBWKZKE-AWEZNQCLSA-N 0 0 448.504 3.953 50 30 IHEARN CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C ZINC000009583075 569297344 /nfs/dbraw/zinc/29/73/44/569297344.db2.gz HINVUIQZZDFGSE-FQEVSTJZSA-N 0 0 448.552 3.545 50 30 IHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000013120016 569311048 /nfs/dbraw/zinc/31/10/48/569311048.db2.gz FSOTXHGTILWOPK-UHFFFAOYSA-N 0 0 438.509 3.677 50 30 IHEARN C[C@@H]1CN(C(=O)c2cc(=O)[nH]c3ccc([N+](=O)[O-])cc32)C[C@@]1(C)CNC(=O)OC(C)(C)C ZINC000328593881 569317431 /nfs/dbraw/zinc/31/74/31/569317431.db2.gz UYCRJSVKTJWJMT-MCMMXHMISA-N 0 0 444.488 3.676 50 30 IHEARN C=CCc1cccc2cc(C(=O)N3CCN(CCOc4ccc(C)cc4)CC3)c(=O)oc21 ZINC000019620022 569323393 /nfs/dbraw/zinc/32/33/93/569323393.db2.gz QGWXIMDIJBYNDV-UHFFFAOYSA-N 0 0 432.520 3.667 50 30 IHEARN C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000079071958 569324578 /nfs/dbraw/zinc/32/45/78/569324578.db2.gz MUHIQXHCIHXQHX-JOCHJYFZSA-N 0 0 444.438 3.567 50 30 IHEARN COc1ccc(OC)c(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)c1 ZINC000020008375 569332228 /nfs/dbraw/zinc/33/22/28/569332228.db2.gz OOVUKNOCZUHFEQ-UHFFFAOYSA-N 0 0 438.509 3.575 50 30 IHEARN Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)n1 ZINC000020405371 569363710 /nfs/dbraw/zinc/36/37/10/569363710.db2.gz MWBSBWXNNYBNOL-UHFFFAOYSA-N 0 0 439.368 3.778 50 30 IHEARN C[C@@H]1c2cc(Cl)c(Cl)cc2CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095413202 569365328 /nfs/dbraw/zinc/36/53/28/569365328.db2.gz RDSRLUBIMNTNOK-CYBMUJFWSA-N 0 0 437.348 3.926 50 30 IHEARN CN(C)[C@@H](CNC(=O)c1cccc(CNc2ncccc2C#N)c1)c1c(F)cccc1F ZINC000095468177 569371212 /nfs/dbraw/zinc/37/12/12/569371212.db2.gz LMDKWJORYZQPOV-NRFANRHFSA-N 0 0 435.478 3.876 50 30 IHEARN CCOc1cc(/C=C2\C(C)=NN(CCC#N)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000096576969 569401571 /nfs/dbraw/zinc/40/15/71/569401571.db2.gz UCWKZEVFMKPCPR-KGENOOAVSA-N 0 0 446.507 3.926 50 30 IHEARN C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1 ZINC000002744823 569419956 /nfs/dbraw/zinc/41/99/56/569419956.db2.gz JSTKNZQLKSKCAD-UHFFFAOYSA-N 0 0 436.541 3.765 50 30 IHEARN Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)C(=O)c2cccc(N(C)C)c2)cc1 ZINC000003324460 569446154 /nfs/dbraw/zinc/44/61/54/569446154.db2.gz GOFNCFHDMHUFCE-UHFFFAOYSA-N 0 0 433.533 3.964 50 30 IHEARN CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 ZINC000003434062 569451012 /nfs/dbraw/zinc/45/10/12/569451012.db2.gz CDEHYWLHAXWQOE-UHFFFAOYSA-N 0 0 426.929 3.562 50 30 IHEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cccc(-n2cccc2)c1 ZINC000031118699 569453745 /nfs/dbraw/zinc/45/37/45/569453745.db2.gz FRSBKRJJUPTEKG-UHFFFAOYSA-N 0 0 428.471 3.619 50 30 IHEARN C=CCn1c(Cn2cnc3ccccc32)nnc1S[C@H]1CCc2ccccc2NC1=O ZINC000031820776 569458039 /nfs/dbraw/zinc/45/80/39/569458039.db2.gz DITGFULBDYTRJT-FQEVSTJZSA-N 0 0 430.537 3.908 50 30 IHEARN COc1ccc2c(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3Cc3ccncc3)c[nH]c2c1 ZINC000032051845 569458986 /nfs/dbraw/zinc/45/89/86/569458986.db2.gz HQNCEWMLAMGMQO-UUYOSTAYSA-N 0 0 445.500 4.000 50 30 IHEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000008565669 569469027 /nfs/dbraw/zinc/46/90/27/569469027.db2.gz HNXPUBKQUGLRMH-WSDLNYQXSA-N 0 0 436.497 3.532 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c2ccccc2nc1C(F)(F)F ZINC000008718523 569471314 /nfs/dbraw/zinc/47/13/14/569471314.db2.gz LFKDQBQSNUOQHG-UHFFFAOYSA-N 0 0 436.777 3.762 50 30 IHEARN C=CCOc1ccccc1CN1c2ccc(Br)cc2[C@](O)(CC(C)=O)C1=O ZINC000008818496 569477002 /nfs/dbraw/zinc/47/70/02/569477002.db2.gz RQMHWFLOJFNQIB-OAQYLSRUSA-N 0 0 430.298 3.727 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000008862500 569480199 /nfs/dbraw/zinc/48/01/99/569480199.db2.gz CHABHLXWDHCOJC-HXUWFJFHSA-N 0 0 434.521 3.658 50 30 IHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000008917890 569486167 /nfs/dbraw/zinc/48/61/67/569486167.db2.gz FMQMPHDZDWSSTG-GMECJLQCSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccnc(Oc2ccccc2)c1 ZINC000040110619 569488740 /nfs/dbraw/zinc/48/87/40/569488740.db2.gz AQBGCFLQLAVERO-UHFFFAOYSA-N 0 0 426.480 3.654 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N(CCCc4ccccc4)CC3=O)n2)cc1OC ZINC000009050468 569498588 /nfs/dbraw/zinc/49/85/88/569498588.db2.gz NENREYWYKPOSNK-UHFFFAOYSA-N 0 0 435.549 3.972 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1 ZINC000009068243 569499982 /nfs/dbraw/zinc/49/99/82/569499982.db2.gz IUUFXIBXPCWDEI-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN CCOc1ccc2ccc(OCC)c(CN=Nc3ncc(F)c(N4CCOCC4)n3)c2c1 ZINC000009236015 569514031 /nfs/dbraw/zinc/51/40/31/569514031.db2.gz JPIQJBNQECYSMH-VULFUBBASA-N 0 0 439.491 3.849 50 30 IHEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 ZINC000009254637 569516411 /nfs/dbraw/zinc/51/64/11/569516411.db2.gz OAHGNCNDARKWMY-UHFFFAOYSA-N 0 0 428.418 3.989 50 30 IHEARN C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cs1 ZINC000009285779 569519160 /nfs/dbraw/zinc/51/91/60/569519160.db2.gz KZKUVULHKWISRJ-UHFFFAOYSA-N 0 0 439.493 3.917 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290046 569519708 /nfs/dbraw/zinc/51/97/08/569519708.db2.gz CWWFKHCYOVEPFK-AWEZNQCLSA-N 0 0 438.509 3.988 50 30 IHEARN C=CCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009316818 569522272 /nfs/dbraw/zinc/52/22/72/569522272.db2.gz BIOQEBQPCXWEHU-UHFFFAOYSA-N 0 0 425.337 3.759 50 30 IHEARN CCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccc(Br)cc2c1=O ZINC000009390357 569528619 /nfs/dbraw/zinc/52/86/19/569528619.db2.gz BTFLAXDNMRXQFD-UHFFFAOYSA-N 0 0 443.326 3.781 50 30 IHEARN N#CCCN(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009393821 569529063 /nfs/dbraw/zinc/52/90/63/569529063.db2.gz MRSBNHLXYSYEFL-UHFFFAOYSA-N 0 0 435.263 3.868 50 30 IHEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)N1CCCC1=O ZINC000009419396 569532536 /nfs/dbraw/zinc/53/25/36/569532536.db2.gz CZHLWUNSQLRALN-UHFFFAOYSA-N 0 0 439.440 3.506 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000009428153 569533495 /nfs/dbraw/zinc/53/34/95/569533495.db2.gz QTIFNOMQSVWRPI-IBGZPJMESA-N 0 0 449.375 3.875 50 30 IHEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000009494394 569540947 /nfs/dbraw/zinc/54/09/47/569540947.db2.gz OOIUMFYLRFTCQT-QGZVFWFLSA-N 0 0 425.510 3.955 50 30 IHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2C1 ZINC000009639406 569555231 /nfs/dbraw/zinc/55/52/31/569555231.db2.gz RSFZTTOHGAANFS-VMPITWQZSA-N 0 0 426.454 3.694 50 30 IHEARN CCC(=O)N(c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)s1)C1CC1 ZINC000009711959 569562132 /nfs/dbraw/zinc/56/21/32/569562132.db2.gz FNOJIJSDHAAPRC-UHFFFAOYSA-N 0 0 433.584 3.596 50 30 IHEARN C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1ccc(C#N)cc1 ZINC000009814465 569569150 /nfs/dbraw/zinc/56/91/50/569569150.db2.gz GGNSHVQQGBXPNT-OAHLLOKOSA-N 0 0 439.899 3.634 50 30 IHEARN CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O ZINC000009874425 569572554 /nfs/dbraw/zinc/57/25/54/569572554.db2.gz UZVOTUYXKFBLQF-FQEVSTJZSA-N 0 0 431.279 3.661 50 30 IHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 ZINC000010022756 569577275 /nfs/dbraw/zinc/57/72/75/569577275.db2.gz LUQUWBCLJHIYEP-UHFFFAOYSA-N 0 0 440.974 3.679 50 30 IHEARN CN(C1CC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000010099403 569577777 /nfs/dbraw/zinc/57/77/77/569577777.db2.gz CEGYGQWPHHYNDN-UHFFFAOYSA-N 0 0 438.534 3.717 50 30 IHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2c(F)cccc2Cl)c1=O ZINC000010187764 569578725 /nfs/dbraw/zinc/57/87/25/569578725.db2.gz ZKJOVZZHFYJFHP-UHFFFAOYSA-N 0 0 426.791 3.721 50 30 IHEARN C=CCn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(C)cc2C)n(C)c1=O ZINC000010271925 569580143 /nfs/dbraw/zinc/58/01/43/569580143.db2.gz AQRIFXZTQNGNDQ-UHFFFAOYSA-N 0 0 425.492 3.608 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1 ZINC000010289791 569580549 /nfs/dbraw/zinc/58/05/49/569580549.db2.gz LBPDDIHOAYJSQD-UHFFFAOYSA-N 0 0 446.580 3.915 50 30 IHEARN C#CCOc1c(Cl)cc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1Cl ZINC000002179307 518316834 /nfs/dbraw/zinc/31/68/34/518316834.db2.gz OJFPSMBTSAXJSN-MRXNPFEDSA-N 0 0 436.291 3.860 50 30 IHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1 ZINC000103751556 518460672 /nfs/dbraw/zinc/46/06/72/518460672.db2.gz OMAAUTZVNRYPJR-BFTVFPACSA-N 0 0 445.342 3.763 50 30 IHEARN C=CCN(C(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1ccccc1 ZINC000009211193 518737401 /nfs/dbraw/zinc/73/74/01/518737401.db2.gz KEOPVJFKWCQBTF-IBGZPJMESA-N 0 0 430.556 3.988 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)NCCC ZINC000036123475 518750116 /nfs/dbraw/zinc/75/01/16/518750116.db2.gz FCGGXILDBQSBOC-FQEVSTJZSA-N 0 0 445.560 4.000 50 30 IHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1cccc(OC)c1 ZINC000036003377 518760295 /nfs/dbraw/zinc/76/02/95/518760295.db2.gz JEWXGVZVHYGZLQ-UHFFFAOYSA-N 0 0 426.513 3.821 50 30 IHEARN CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1CC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 ZINC000328590645 518775921 /nfs/dbraw/zinc/77/59/21/518775921.db2.gz IMMMLIKLCFDHKD-OXJNMPFZSA-N 0 0 442.560 3.746 50 30 IHEARN C=CCN(Cc1cn(-c2ccccc2)nc1-c1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000020514214 518791656 /nfs/dbraw/zinc/79/16/56/518791656.db2.gz OIVMJKBBWVVISF-JOCHJYFZSA-N 0 0 437.565 3.723 50 30 IHEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](C)C2)c1 ZINC000022131301 518820336 /nfs/dbraw/zinc/82/03/36/518820336.db2.gz LDEMTMJHTTZQLA-INIZCTEOSA-N 0 0 434.945 3.582 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973630 518826179 /nfs/dbraw/zinc/82/61/79/518826179.db2.gz PFONMEFPFCSMPO-YISMEOAQSA-N 0 0 432.498 3.682 50 30 IHEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000009288088 518837118 /nfs/dbraw/zinc/83/71/18/518837118.db2.gz VUKJIDNZHMTXHN-FQEVSTJZSA-N 0 0 435.480 3.524 50 30 IHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N(C)Cc1ccc(SC)cc1 ZINC000012793384 518852538 /nfs/dbraw/zinc/85/25/38/518852538.db2.gz AOFNMSKCFSEYGX-DEOSSOPVSA-N 0 0 435.549 3.532 50 30 IHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OCC ZINC000012111590 519045232 /nfs/dbraw/zinc/04/52/32/519045232.db2.gz YXDMJWRYQWFVJL-JOCHJYFZSA-N 0 0 435.476 3.602 50 30 IHEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCC(C)C)c(OC)c1 ZINC000046017890 519079621 /nfs/dbraw/zinc/07/96/21/519079621.db2.gz CNMOBYRXJXGUON-OAHLLOKOSA-N 0 0 429.542 3.576 50 30 IHEARN C=CCSc1nc2c(cc(OC)c(OC)c2OC)c(=O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000035924832 519081533 /nfs/dbraw/zinc/08/15/33/519081533.db2.gz WNQOTLCLZQOYEC-UHFFFAOYSA-N 0 0 429.454 3.598 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(O)cc1)sc1c2CCCC1 ZINC000013566208 519155761 /nfs/dbraw/zinc/15/57/61/519155761.db2.gz ZUIXRCOSPRHSKG-UHFFFAOYSA-N 0 0 427.551 3.959 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2cccc(Cl)c2)c1=O ZINC000037279733 519157994 /nfs/dbraw/zinc/15/79/94/519157994.db2.gz RRWQPWTWCMUALD-UHFFFAOYSA-N 0 0 427.291 3.890 50 30 IHEARN C=CCn1c(C(=O)NCc2ccccc2Cl)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561434 519166788 /nfs/dbraw/zinc/16/67/88/519166788.db2.gz HMXNHKKTNXYTIY-UHFFFAOYSA-N 0 0 431.945 3.661 50 30 IHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccncc1 ZINC000013691442 519167045 /nfs/dbraw/zinc/16/70/45/519167045.db2.gz YHTQHSFFVMUNAN-UHFFFAOYSA-N 0 0 425.510 3.780 50 30 IHEARN C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1 ZINC000009457469 519200116 /nfs/dbraw/zinc/20/01/16/519200116.db2.gz WMNADBBBPXZMEM-UHFFFAOYSA-N 0 0 445.564 3.840 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O ZINC000008970954 519226339 /nfs/dbraw/zinc/22/63/39/519226339.db2.gz UEINSOYHWLXNNW-UHFFFAOYSA-N 0 0 430.511 3.900 50 30 IHEARN CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)[C@H]2COc3ccccc3O2)cc1 ZINC000014973647 519344138 /nfs/dbraw/zinc/34/41/38/519344138.db2.gz FKQOAUOKCBWQGG-RUZDIDTESA-N 0 0 428.488 3.853 50 30 IHEARN CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1 ZINC000009712827 519371040 /nfs/dbraw/zinc/37/10/40/519371040.db2.gz KDZKLDUANWLTOY-UHFFFAOYSA-N 0 0 435.465 3.710 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C ZINC000257356983 519755461 /nfs/dbraw/zinc/75/54/61/519755461.db2.gz LLGOOEUGJKRNNG-JQWZDJGRSA-N 0 0 428.525 3.873 50 30 IHEARN CCCCCCCCCn1c(NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000053333408 520030713 /nfs/dbraw/zinc/03/07/13/520030713.db2.gz LHVRJYYJZPDUIK-UHFFFAOYSA-N 0 0 427.549 3.795 50 30 IHEARN CCOC(=O)/C(C)=N\Nc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 ZINC000009436151 520398002 /nfs/dbraw/zinc/39/80/02/520398002.db2.gz QZMWUKJFNNPIJB-CFRMEGHHSA-N 0 0 440.525 3.649 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccc(O)c2O)C1=O ZINC000036301307 520533596 /nfs/dbraw/zinc/53/35/96/520533596.db2.gz SDZQZVWOADIGBD-LICLKQGHSA-N 0 0 443.477 3.659 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(Nc3ccc(OC)cc3)o2)cc1 ZINC000012421052 520787488 /nfs/dbraw/zinc/78/74/88/520787488.db2.gz DCVNPXYIGSBLRP-UHFFFAOYSA-N 0 0 426.498 3.996 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000019644045 520825821 /nfs/dbraw/zinc/82/58/21/520825821.db2.gz CCYIHSKRKWVUFP-ASSNKEHSSA-N 0 0 445.899 3.759 50 30 biogenic IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC ZINC000002927196 521709525 /nfs/dbraw/zinc/70/95/25/521709525.db2.gz ZQERAKJIBGOXPL-HXUWFJFHSA-N 0 0 431.554 3.968 50 30 IHEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 ZINC000014361380 521933636 /nfs/dbraw/zinc/93/36/36/521933636.db2.gz VVGQHCXHSVQTOP-LFYBBSHMSA-N 0 0 427.522 3.790 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)c2)c1 ZINC000040050226 522191139 /nfs/dbraw/zinc/19/11/39/522191139.db2.gz MLJPYCLXDBTSMV-UHFFFAOYSA-N 0 0 448.456 3.521 50 30 IHEARN CCc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020650942 522386052 /nfs/dbraw/zinc/38/60/52/522386052.db2.gz NCZSBGQVNQMDFY-UHFFFAOYSA-N 0 0 438.959 3.983 50 30 IHEARN CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000012764234 522498066 /nfs/dbraw/zinc/49/80/66/522498066.db2.gz CYDMDBHDJIMTGZ-UHFFFAOYSA-N 0 0 446.338 3.574 50 30 IHEARN COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@H]1c1cc(C#N)n(C)c1C ZINC000012513950 522869637 /nfs/dbraw/zinc/86/96/37/522869637.db2.gz GEKGRWTUTZWZBM-SFHVURJKSA-N 0 0 432.908 3.881 50 30 IHEARN COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001059461 522892216 /nfs/dbraw/zinc/89/22/16/522892216.db2.gz FMVYLBAOQNDNNP-LJQANCHMSA-N 0 0 437.427 3.688 50 30 IHEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)ccc1O ZINC000012349853 522921193 /nfs/dbraw/zinc/92/11/93/522921193.db2.gz DNZTURTVMZVSSJ-HXUWFJFHSA-N 0 0 435.509 3.702 50 30 IHEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(O)cc4)nn32)cc(OC)c1OC ZINC000009731730 522922287 /nfs/dbraw/zinc/92/22/87/522922287.db2.gz BTXPIEXBRCJENC-OAQYLSRUSA-N 0 0 448.479 3.699 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000013568536 522922736 /nfs/dbraw/zinc/92/27/36/522922736.db2.gz BOLDKMSZXOZZNR-YOEHRIQHSA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N([C@H](C)CCc4ccco4)CC3=O)n2)cc1OC ZINC000013693444 523161233 /nfs/dbraw/zinc/16/12/33/523161233.db2.gz ROAPFGGEPRXYQZ-CQSZACIVSA-N 0 0 439.537 3.954 50 30 IHEARN COC(=O)CSCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012872793 523234634 /nfs/dbraw/zinc/23/46/34/523234634.db2.gz SWMNJCHAFXNFGX-PDUMRIMRSA-N 0 0 434.598 3.725 50 30 biogenic IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009556442 523277626 /nfs/dbraw/zinc/27/76/26/523277626.db2.gz JRHWZYHQFCSARA-NRFANRHFSA-N 0 0 437.448 3.762 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102646386 523377571 /nfs/dbraw/zinc/37/75/71/523377571.db2.gz NHKVFWDPGOUSBF-MOBKVPTQSA-N 0 0 432.476 3.976 50 30 IHEARN COc1ccc(/C=C2\Oc3c(c(C)cc4c3CN(C[C@H]3CCCO3)CO4)C2=O)cc1OC ZINC000012442657 523419759 /nfs/dbraw/zinc/41/97/59/523419759.db2.gz AWPASLLSTJSLDL-FIJRTHIRSA-N 0 0 437.492 3.959 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009272597 523566680 /nfs/dbraw/zinc/56/66/80/523566680.db2.gz OIAVDSPVMVBSCA-HXUWFJFHSA-N 0 0 434.404 3.975 50 30 IHEARN COc1ccc(C(=O)O/N=C/c2ccc(S(=O)(=O)c3ccc(Cl)cc3)nc2)cc1 ZINC000012951870 523769728 /nfs/dbraw/zinc/76/97/28/523769728.db2.gz PODWUDNADKMSHK-YDZHTSKRSA-N 0 0 430.869 3.767 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC ZINC000033851331 524007707 /nfs/dbraw/zinc/00/77/07/524007707.db2.gz DAIJOSSJNOMPFD-QWUQOBSTSA-N 0 0 441.524 3.650 50 30 IHEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4cccc(F)c4)CC3)s2)c1 ZINC000021704710 524123976 /nfs/dbraw/zinc/12/39/76/524123976.db2.gz MPXAEPFPWPJINA-UHFFFAOYSA-N 0 0 439.516 3.699 50 30 IHEARN COc1ccccc1/N=C(/NC(=O)c1ccccc1)N1CCN(c2ccccc2OC)CC1 ZINC000015729150 524328705 /nfs/dbraw/zinc/32/87/05/524328705.db2.gz WRRXJFQUFNQTJG-UHFFFAOYSA-N 0 0 444.535 3.944 50 30 IHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(Cl)cc2)S1 ZINC000012469554 524618670 /nfs/dbraw/zinc/61/86/70/524618670.db2.gz HEMSFUWBFLKVIR-KZKMUKRCSA-N 0 0 430.917 3.689 50 30 IHEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000000849884 524929965 /nfs/dbraw/zinc/92/99/65/524929965.db2.gz LUPOOKUWAUCKSU-QQNJPBSNSA-N 0 0 438.439 3.653 50 30 IHEARN C[C@H](NC(=O)C[S@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F ZINC000012912163 524985744 /nfs/dbraw/zinc/98/57/44/524985744.db2.gz DCIYGQHFOXILGL-QSODBCNNSA-N 0 0 427.341 3.786 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009008362 525224752 /nfs/dbraw/zinc/22/47/52/525224752.db2.gz OEYGOXQXBXVXKR-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5ccco5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013575123 525280115 /nfs/dbraw/zinc/28/01/15/525280115.db2.gz SKVKFTVEPMAMHN-IBGZPJMESA-N 0 0 432.436 3.789 50 30 IHEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)cc1 ZINC000002396428 525630406 /nfs/dbraw/zinc/63/04/06/525630406.db2.gz CCNIZJKAFHCSMT-VULFUBBASA-N 0 0 442.504 3.585 50 30 IHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(Cc3ccccn3)CC2)c1C#N ZINC000022012528 525681284 /nfs/dbraw/zinc/68/12/84/525681284.db2.gz ZMRPEEMLGDLMAE-UHFFFAOYSA-N 0 0 434.588 3.633 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2ccc3c(c2)OCCO3)c1C#N ZINC000012568531 525682868 /nfs/dbraw/zinc/68/28/68/525682868.db2.gz GAEGIYIJKGYXKN-INIZCTEOSA-N 0 0 427.526 3.658 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102487496 525786874 /nfs/dbraw/zinc/78/68/74/525786874.db2.gz XXZLBFOEAZYFRH-IXBTYZTBSA-N 0 0 430.460 3.928 50 30 IHEARN Cc1c([C@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cnn1C ZINC000017096170 525926851 /nfs/dbraw/zinc/92/68/51/525926851.db2.gz DQBVVZCSAWBVPS-LBPRGKRZSA-N 0 0 428.827 3.749 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009065826 526020733 /nfs/dbraw/zinc/02/07/33/526020733.db2.gz MSYHXEHAQIOGMH-NRFANRHFSA-N 0 0 446.463 3.768 50 30 IHEARN Cc1ccc(C(=O)N=C2SC3=C(CCCC3)C2C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000334158323 526143494 /nfs/dbraw/zinc/14/34/94/526143494.db2.gz GXVJTQNNSSLNEB-KENNKLELSA-N 0 0 432.567 3.655 50 30 IHEARN O=C(OCC#CCSc1ncnn1-c1ccccc1)c1ccc(Br)cc1 ZINC000009592526 526416249 /nfs/dbraw/zinc/41/62/49/526416249.db2.gz TYAHNEUZPZALKJ-UHFFFAOYSA-N 0 0 428.311 3.982 50 30 IHEARN N#CCCCS(=O)(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1C(F)(F)F ZINC000096006744 526447497 /nfs/dbraw/zinc/44/74/97/526447497.db2.gz WDYLDBAJNIZGBF-IBGZPJMESA-N 0 0 426.460 3.875 50 30 IHEARN N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1cccc(Cl)c1 ZINC000002973381 526478762 /nfs/dbraw/zinc/47/87/62/526478762.db2.gz YSRLVPMJEMMVLQ-UHFFFAOYSA-N 0 0 426.929 3.762 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000009187529 526606551 /nfs/dbraw/zinc/60/65/51/526606551.db2.gz DBLBXGQHUZWWIB-MMCXBBQTSA-N 0 0 448.997 3.570 50 30 IHEARN N#Cc1ccc(Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1 ZINC000012613945 526637060 /nfs/dbraw/zinc/63/70/60/526637060.db2.gz RRRJZVGYLFXZRW-UHFFFAOYSA-N 0 0 448.573 3.939 50 30 IHEARN N#Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)/C=C\c2ccccc2)cc1 ZINC000035684390 526650960 /nfs/dbraw/zinc/65/09/60/526650960.db2.gz ZSMZAPIUKIYFCD-NXVVXOECSA-N 0 0 431.517 4.000 50 30 IHEARN O=C(c1ccc(COCC(F)(F)C(F)F)cc1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000008455423 526670641 /nfs/dbraw/zinc/67/06/41/526670641.db2.gz NSVMRAFWGOZPLM-INIZCTEOSA-N 0 0 434.283 3.524 50 30 IHEARN N#Cc1ccccc1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012862704 526743424 /nfs/dbraw/zinc/74/34/24/526743424.db2.gz ZRBJLISFEUILET-UHFFFAOYSA-N 0 0 437.853 3.776 50 30 IHEARN N#Cc1ccccc1NC(=O)CSc1nccnc1N1CCN(c2ccc(F)cc2)CC1 ZINC000021363729 526743485 /nfs/dbraw/zinc/74/34/85/526743485.db2.gz NHNYYLKSVFEIGS-UHFFFAOYSA-N 0 0 448.527 3.545 50 30 IHEARN O=C(COC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F)Nc1cc(Cl)cc(Cl)c1 ZINC000003334300 526910220 /nfs/dbraw/zinc/91/02/20/526910220.db2.gz JPSNQUISIHBGNV-LQPUYASZSA-N 0 0 439.217 3.585 50 30 IHEARN O=C1CN(/N=C/c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)C(=O)N1 ZINC000022078911 527001187 /nfs/dbraw/zinc/00/11/87/527001187.db2.gz PIMAFRQEIRPDAU-NUGSKGIGSA-N 0 0 428.279 3.791 50 30 IHEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc([N+](=O)[O-])cc3)nc21 ZINC000031895865 527097230 /nfs/dbraw/zinc/09/72/30/527097230.db2.gz KQONUCZBVABZSY-OCKHKDLRSA-N 0 0 426.234 3.633 50 30 IHEARN O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012793586 527634242 /nfs/dbraw/zinc/63/42/42/527634242.db2.gz QAMVDRDPFSDEOV-JXMROGBWSA-N 0 0 425.428 3.622 50 30 IHEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)NCCc2c[nH]c3ccccc23)CC1 ZINC000012278990 527663695 /nfs/dbraw/zinc/66/36/95/527663695.db2.gz XGSCRRYIYMBRNI-QHCPKHFHSA-N 0 0 425.532 3.507 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)c(OC)c1 ZINC000000827908 555565771 /nfs/dbraw/zinc/56/57/71/555565771.db2.gz MLBSKZOVDAQAOJ-KRWDZBQOSA-N 0 0 432.270 3.674 50 30 IHEARN COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000861432 555572632 /nfs/dbraw/zinc/57/26/32/555572632.db2.gz KEQIRXZPJAGGIQ-JLTOFOAXSA-N 0 0 447.915 3.744 50 30 biogenic IHEARN COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccc(Cl)cc1 ZINC000001031816 555606217 /nfs/dbraw/zinc/60/62/17/555606217.db2.gz RSLZFXYZLHFVJD-AUEPDCJTSA-N 0 0 449.870 3.911 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001161289 555661698 /nfs/dbraw/zinc/66/16/98/555661698.db2.gz ANLPILJLRSURTD-NRFANRHFSA-N 0 0 445.431 3.777 50 30 IHEARN COc1cc([C@H]2C(=C(O)C=Cc3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O ZINC000001170659 555666508 /nfs/dbraw/zinc/66/65/08/555666508.db2.gz IZUOSGVKGSSFNV-XDQZKXAQSA-N 0 0 428.444 3.978 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001213234 555682711 /nfs/dbraw/zinc/68/27/11/555682711.db2.gz XKHALFCTYDREBZ-VLIAUNLRSA-N 0 0 446.887 3.938 50 30 IHEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc32)cc1 ZINC000002399285 555775869 /nfs/dbraw/zinc/77/58/69/555775869.db2.gz FZPQHWUFXWWWNI-VULFUBBASA-N 0 0 442.504 3.585 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002776007 555818105 /nfs/dbraw/zinc/81/81/05/555818105.db2.gz ZFIAVHXRZKANMJ-HXUWFJFHSA-N 0 0 429.538 3.737 50 30 IHEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n32)C[C@H]1C ZINC000034707746 555822492 /nfs/dbraw/zinc/82/24/92/555822492.db2.gz LWOHKMANWVJEOL-QGZVFWFLSA-N 0 0 433.560 3.731 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002801376 555824510 /nfs/dbraw/zinc/82/45/10/555824510.db2.gz ZJDLRPFHGLESJX-NRFANRHFSA-N 0 0 429.513 3.585 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)o1 ZINC000004763054 556010273 /nfs/dbraw/zinc/01/02/73/556010273.db2.gz YZDIYMJGUFTYDE-JPHFQCMKSA-N 0 0 427.497 3.687 50 30 IHEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)Nc1ccccc1 ZINC000006101781 556076715 /nfs/dbraw/zinc/07/67/15/556076715.db2.gz DKWGYPLORKUBIB-HZHRSRAPSA-N 0 0 439.493 3.927 50 30 IHEARN COc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000008383475 556159143 /nfs/dbraw/zinc/15/91/43/556159143.db2.gz VMTDWTPNWZBJID-CAOOACKPSA-N 0 0 425.195 3.729 50 30 IHEARN COc1cccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1OC ZINC000008666630 556197874 /nfs/dbraw/zinc/19/78/74/556197874.db2.gz LJESWOWFPQXGMM-GUEMKRCZSA-N 0 0 438.483 3.930 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000008740931 556206638 /nfs/dbraw/zinc/20/66/38/556206638.db2.gz QDMGEZXPMPJJMV-JOCHJYFZSA-N 0 0 446.434 3.770 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008951535 556235747 /nfs/dbraw/zinc/23/57/47/556235747.db2.gz QXRQXHLJXPXXNU-JOCHJYFZSA-N 0 0 439.508 3.935 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009179142 556250098 /nfs/dbraw/zinc/25/00/98/556250098.db2.gz RDGIKSLAGIIRFW-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354151 556284677 /nfs/dbraw/zinc/28/46/77/556284677.db2.gz LAVGSSHCOMIADB-NYHFZMIOSA-N 0 0 437.492 3.633 50 30 IHEARN COc1ccc(C(=O)N=C(Nc2cc(OC)ccc2OC)Nc2nc(C)cc(C)n2)cc1 ZINC000009446526 556292529 /nfs/dbraw/zinc/29/25/29/556292529.db2.gz KSJQUWPQQCHOMV-UHFFFAOYSA-N 0 0 435.484 3.840 50 30 IHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000009559917 556298890 /nfs/dbraw/zinc/29/88/90/556298890.db2.gz OOTWJIOKBQQSSH-QAPCUYQASA-N 0 0 437.492 3.725 50 30 IHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000009559942 556298895 /nfs/dbraw/zinc/29/88/95/556298895.db2.gz IGOSTFZBAVVBGU-IAGOWNOFSA-N 0 0 437.492 3.812 50 30 IHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000009559919 556298916 /nfs/dbraw/zinc/29/89/16/556298916.db2.gz OOTWJIOKBQQSSH-YJBOKZPZSA-N 0 0 437.492 3.725 50 30 IHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)ccc1O ZINC000009560004 556299177 /nfs/dbraw/zinc/29/91/77/556299177.db2.gz GDCUNHHAPUCVHZ-MAUKXSAKSA-N 0 0 437.492 3.812 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000013843699 556318148 /nfs/dbraw/zinc/31/81/48/556318148.db2.gz PFONMEFPFCSMPO-GTFONSFASA-N 0 0 432.498 3.682 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843569 556318280 /nfs/dbraw/zinc/31/82/80/556318280.db2.gz PNVANOUMESZEMF-DPBNUBQISA-N 0 0 444.534 3.551 50 30 IHEARN Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(C#N)cc3)n2)cc1 ZINC000032624128 556411185 /nfs/dbraw/zinc/41/11/85/556411185.db2.gz BTKYRFCWCMPVRI-UHFFFAOYSA-N 0 0 427.869 3.503 50 30 IHEARN N#Cc1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCCC5)c4c3)CC2)cc1 ZINC000064761592 556484005 /nfs/dbraw/zinc/48/40/05/556484005.db2.gz AUFYCFPQUDUARU-UHFFFAOYSA-N 0 0 441.535 3.852 50 30 IHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)NCc1ccc(Cl)cc1Cl ZINC000032878745 556501889 /nfs/dbraw/zinc/50/18/89/556501889.db2.gz KEIAGICPCAMGNI-QFIPXVFZSA-N 0 0 444.318 3.775 50 30 IHEARN Cc1sc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)c(C#N)c1C ZINC000032716996 556507890 /nfs/dbraw/zinc/50/78/90/556507890.db2.gz UZFDSTULJPVKGI-UHFFFAOYSA-N 0 0 446.598 3.730 50 30 IHEARN CC(C)(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000015578775 556535616 /nfs/dbraw/zinc/53/56/16/556535616.db2.gz APJODWHPSBXOSO-UHFFFAOYSA-N 0 0 425.554 3.895 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1)c1ccc2c(c1)OCO2 ZINC000015934943 556566087 /nfs/dbraw/zinc/56/60/87/556566087.db2.gz RIABCOGFXOTQEE-OAQYLSRUSA-N 0 0 432.407 3.728 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C ZINC000033936403 556569997 /nfs/dbraw/zinc/56/99/97/556569997.db2.gz BCXXITKLCFHEPT-MMACOIQUSA-N 0 0 441.524 3.650 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000015973632 556570298 /nfs/dbraw/zinc/57/02/98/556570298.db2.gz FYBMPRSAOAXPTO-JOCHJYFZSA-N 0 0 446.507 3.734 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2OC)c1C ZINC000032971836 556590300 /nfs/dbraw/zinc/59/03/00/556590300.db2.gz DPGVEBNNXBRCGA-UHFFFAOYSA-N 0 0 449.511 3.655 50 30 IHEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(F)cc2)c(C)n1 ZINC000032973048 556591991 /nfs/dbraw/zinc/59/19/91/556591991.db2.gz SEQRHFIEBALFJZ-UHFFFAOYSA-N 0 0 437.475 3.867 50 30 IHEARN COc1ccc([C@@H]2CC(=O)c3cc(C#N)c(=O)n(-c4ccccc4OC)c3C2)cc1OC ZINC000032985458 556605049 /nfs/dbraw/zinc/60/50/49/556605049.db2.gz VTOMYMZYCWVGLX-INIZCTEOSA-N 0 0 430.460 3.648 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000016737243 556633902 /nfs/dbraw/zinc/63/39/02/556633902.db2.gz BKUORQQVPUGYEF-KRWDZBQOSA-N 0 0 434.261 3.549 50 30 IHEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCCN(C(=O)OC(C)(C)C)C1CC1 ZINC000032927036 556656121 /nfs/dbraw/zinc/65/61/21/556656121.db2.gz UOCCLDDSUFNDDU-MRXNPFEDSA-N 0 0 439.516 3.611 50 30 IHEARN C=CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 ZINC000017096667 556660480 /nfs/dbraw/zinc/66/04/80/556660480.db2.gz HSVAEKQFVOSXQN-YBFXNURJSA-N 0 0 429.723 3.980 50 30 IHEARN CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1 ZINC000017103113 556667270 /nfs/dbraw/zinc/66/72/70/556667270.db2.gz QUENCLCADPOSOL-KEBDBYFISA-N 0 0 439.331 3.689 50 30 IHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OC ZINC000011915300 556674382 /nfs/dbraw/zinc/67/43/82/556674382.db2.gz QOZLQNZONGKHJA-QFIPXVFZSA-N 0 0 435.476 3.602 50 30 IHEARN C=CCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003463521 556699692 /nfs/dbraw/zinc/69/96/92/556699692.db2.gz LZDRDVVAWHCPOH-UHFFFAOYSA-N 0 0 431.316 3.626 50 30 IHEARN COC[C@H](C)n1c(C)cc(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)c1C ZINC000003352031 556813832 /nfs/dbraw/zinc/81/38/32/556813832.db2.gz QTPXSMNONQEYAM-LKUPDRCFSA-N 0 0 440.496 3.663 50 30 IHEARN N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(cccc3Cl)s2)cc1 ZINC000022998254 556840850 /nfs/dbraw/zinc/84/08/50/556840850.db2.gz WYGWDTSRYGUEDD-UHFFFAOYSA-N 0 0 426.929 3.800 50 30 IHEARN N#Cc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1 ZINC000033170503 556885949 /nfs/dbraw/zinc/88/59/49/556885949.db2.gz QAUQKJQMRXKROC-UHFFFAOYSA-N 0 0 431.839 3.729 50 30 IHEARN COc1ccccc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NCc1cccnc1 ZINC000046127905 557039062 /nfs/dbraw/zinc/03/90/62/557039062.db2.gz ROMXXJIDZWZCLE-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(C)ccc2OC)cc1 ZINC000046128342 557039080 /nfs/dbraw/zinc/03/90/80/557039080.db2.gz WQUWJYRPDRRTTL-UHFFFAOYSA-N 0 0 432.480 3.583 50 30 IHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Br)cc2)c1 ZINC000046129452 557039673 /nfs/dbraw/zinc/03/96/73/557039673.db2.gz SQZTXIMWGYILDT-GOSISDBHSA-N 0 0 432.318 3.835 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046131779 557040155 /nfs/dbraw/zinc/04/01/55/557040155.db2.gz AKDDXKNIPGKPTA-MRXNPFEDSA-N 0 0 433.867 3.643 50 30 IHEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc1 ZINC000046140700 557041962 /nfs/dbraw/zinc/04/19/62/557041962.db2.gz SPNSXKKHDFVONB-GOSISDBHSA-N 0 0 426.536 3.869 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000017251028 557042694 /nfs/dbraw/zinc/04/26/94/557042694.db2.gz VUSUVUMIZPQJCG-OAQYLSRUSA-N 0 0 425.481 3.707 50 30 IHEARN CCOc1cc(C(=O)OCc2cc(C#N)ccc2F)ccc1OCC(=O)N1CCCCC1 ZINC000010882364 557067629 /nfs/dbraw/zinc/06/76/29/557067629.db2.gz FLBIIGCDFMCILE-UHFFFAOYSA-N 0 0 440.471 3.844 50 30 IHEARN Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000023550129 557097848 /nfs/dbraw/zinc/09/78/48/557097848.db2.gz OXGTVJXHPZGGJW-DHDCSXOGSA-N 0 0 437.886 3.505 50 30 IHEARN Cc1ccc(-c2cc(C(=O)N3CCC(NC(=O)c4cccc(C#N)c4)CC3)[nH]n2)cc1C ZINC000049406583 557101899 /nfs/dbraw/zinc/10/18/99/557101899.db2.gz RTMYASOILMUBKY-UHFFFAOYSA-N 0 0 427.508 3.600 50 30 IHEARN COc1ccc([C@@H]2CCCCCN2C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 ZINC000024392524 557145926 /nfs/dbraw/zinc/14/59/26/557145926.db2.gz BLAXANRDYDZRIW-QFIPXVFZSA-N 0 0 441.553 3.645 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000096300442 557194649 /nfs/dbraw/zinc/19/46/49/557194649.db2.gz SFUIDVQALIWUFE-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)cc(Cl)c1 ZINC000100874620 557196762 /nfs/dbraw/zinc/19/67/62/557196762.db2.gz NYRWYMIVPXBBQS-FXBPSFAMSA-N 0 0 442.349 3.584 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCCc2ccco2)C[C@H]1C ZINC000604404736 557247865 /nfs/dbraw/zinc/24/78/65/557247865.db2.gz RIIDDUZZUPXDPT-ZLOXQWCVSA-N 0 0 445.899 3.979 50 30 biogenic IHEARN O=C1c2ccccc2C2=C1[C@H](c1cccc(OCc3ccccc3)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201129 557249571 /nfs/dbraw/zinc/24/95/71/557249571.db2.gz CNQIXIFQGXTZCC-FQEVSTJZSA-N 0 0 449.466 3.807 50 30 IHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000018197927 557250114 /nfs/dbraw/zinc/25/01/14/557250114.db2.gz FEHMPLQNCVFKOF-BUXKBTBVSA-N 0 0 438.509 3.781 50 30 IHEARN O=C(CSc1nc2ccc(/N=C\c3ccc([N+](=O)[O-])cc3)cc2s1)N1CCOCC1 ZINC000100478840 557262048 /nfs/dbraw/zinc/26/20/48/557262048.db2.gz DIUHEXJZGAWTBO-MTJSOVHGSA-N 0 0 442.522 3.906 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(OC)c(OC)c1 ZINC000101284475 557267623 /nfs/dbraw/zinc/26/76/23/557267623.db2.gz IHHKSQXVERKFKP-FQEVSTJZSA-N 0 0 429.521 3.883 50 30 biogenic IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000101287551 557267938 /nfs/dbraw/zinc/26/79/38/557267938.db2.gz XCJJPUSSXMIMRJ-ZHHPLPSFSA-N 0 0 442.471 3.974 50 30 IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314054 557272476 /nfs/dbraw/zinc/27/24/76/557272476.db2.gz FUZXATIRMCYUBS-MRJHHRETSA-N 0 0 433.464 3.553 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000100914870 557278376 /nfs/dbraw/zinc/27/83/76/557278376.db2.gz PRXFMTTUJTWQJI-XUVXKRRUSA-N 0 0 434.423 3.515 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(OC(C)C)c1 ZINC000102379292 557321455 /nfs/dbraw/zinc/32/14/55/557321455.db2.gz VMRSRMYPNVEGLJ-MOBKVPTQSA-N 0 0 446.507 3.831 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000102535267 557344886 /nfs/dbraw/zinc/34/48/86/557344886.db2.gz NBRJDJPKLPSVCM-GHNGSUTGSA-N 0 0 430.298 3.907 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000102610228 557360995 /nfs/dbraw/zinc/36/09/95/557360995.db2.gz MMGJOMPBMWKGMF-HOGKFDNTSA-N 0 0 431.444 3.715 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102646384 557363974 /nfs/dbraw/zinc/36/39/74/557363974.db2.gz NHKVFWDPGOUSBF-HOGKFDNTSA-N 0 0 432.476 3.976 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000102737757 557379867 /nfs/dbraw/zinc/37/98/67/557379867.db2.gz YJLJQEVEJRETIX-WOOAAIBNSA-N 0 0 441.484 3.604 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3)ccc2O1 ZINC000102771388 557381923 /nfs/dbraw/zinc/38/19/23/557381923.db2.gz ZQJSTVBQLVGSRC-JOEKOPGZSA-N 0 0 443.503 3.719 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102803735 557385998 /nfs/dbraw/zinc/38/59/98/557385998.db2.gz XXMSPOIFWVUQQP-YDJIHCHBSA-N 0 0 431.404 3.625 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102857358 557398902 /nfs/dbraw/zinc/39/89/02/557398902.db2.gz KIKPCDZEPHDSJC-IXCJUEIHSA-N 0 0 443.883 3.655 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102888107 557405094 /nfs/dbraw/zinc/40/50/94/557405094.db2.gz AETKXDJMPPHLFL-HOGKFDNTSA-N 0 0 439.508 3.885 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102884898 557409142 /nfs/dbraw/zinc/40/91/42/557409142.db2.gz PZVADWGXGUAPHZ-MOBKVPTQSA-N 0 0 429.476 3.887 50 30 IHEARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000845128 557426856 /nfs/dbraw/zinc/42/68/56/557426856.db2.gz UYQFLKQMJMBQGN-MRVPVSSYSA-N 0 0 438.307 3.559 50 30 IHEARN CCN1C(=O)/C(=C\c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Br)cc1 ZINC000103709254 557441130 /nfs/dbraw/zinc/44/11/30/557441130.db2.gz MRIXSVTUSPPUAZ-MNTGGVIJSA-N 0 0 441.328 3.723 50 30 IHEARN COc1cc2c(cc1OC)C[N@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)CC2 ZINC000105381577 557497296 /nfs/dbraw/zinc/49/72/96/557497296.db2.gz RVNNKVFSKICXBT-SZZFRQEQSA-N 0 0 441.568 3.589 50 30 biogenic IHEARN COc1cc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)cc(OC)c1OC ZINC000045940211 557548843 /nfs/dbraw/zinc/54/88/43/557548843.db2.gz ZJUQQGDIZMHIND-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN CC(C)CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(Cl)cc2)c1=O ZINC000034694519 557849076 /nfs/dbraw/zinc/84/90/76/557849076.db2.gz IHJXEMHGFNSYBB-UHFFFAOYSA-N 0 0 447.926 3.968 50 30 IHEARN CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n12 ZINC000001016936 562920017 /nfs/dbraw/zinc/92/00/17/562920017.db2.gz JGXNBFICUPMENX-UHFFFAOYSA-N 0 0 433.855 3.557 50 30 aggregator IHEARN CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C#N)cc3)cs2)c(=O)c2ccccc12 ZINC000001046840 562920064 /nfs/dbraw/zinc/92/00/64/562920064.db2.gz ALZVIALIDJFORS-UHFFFAOYSA-N 0 0 430.489 3.546 50 30 IHEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000001898640 562925316 /nfs/dbraw/zinc/92/53/16/562925316.db2.gz RVOOLNVVFOCGTD-FSJBWODESA-N 0 0 449.517 3.649 50 30 IHEARN COc1ccc(/C=N/N2C(=O)CN(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000002275288 562926707 /nfs/dbraw/zinc/92/67/07/562926707.db2.gz FSLLSXPTZGZADF-NHVVDLMHSA-N 0 0 429.476 3.721 50 30 IHEARN Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000002498192 562928273 /nfs/dbraw/zinc/92/82/73/562928273.db2.gz PILYTJHXLMHVRF-UHFFFAOYSA-N 0 0 438.307 3.703 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1 ZINC000003428237 562935725 /nfs/dbraw/zinc/93/57/25/562935725.db2.gz OIGCZVKIMAQHMO-UHFFFAOYSA-N 0 0 441.582 3.640 50 30 IHEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc4c(c3)OCO4)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000004083431 562941682 /nfs/dbraw/zinc/94/16/82/562941682.db2.gz DXWPMPKRONMHRN-ISJGIBHGSA-N 0 0 437.492 3.823 50 30 IHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1 ZINC000010524280 562978693 /nfs/dbraw/zinc/97/86/93/562978693.db2.gz GWXHMETUHXATPV-JLHYYAGUSA-N 0 0 442.899 3.558 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264781 563024205 /nfs/dbraw/zinc/02/42/05/563024205.db2.gz USLSRIOWUXHWCJ-QHCPKHFHSA-N 0 0 446.503 3.652 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1 ZINC000086057725 568642434 /nfs/dbraw/zinc/64/24/34/568642434.db2.gz GMCROTYKYBRFNC-SFHVURJKSA-N 0 0 435.480 3.687 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000001016929 568651038 /nfs/dbraw/zinc/65/10/38/568651038.db2.gz QYYFJCSVYHKMBF-CEMLEFRQSA-N 0 0 444.487 3.992 50 30 IHEARN CCOc1ccccc1CCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000025449802 568659132 /nfs/dbraw/zinc/65/91/32/568659132.db2.gz LAZKUBGGCWVNQM-UHFFFAOYSA-N 0 0 443.569 3.907 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)CCC2 ZINC000034854088 568738433 /nfs/dbraw/zinc/73/84/33/568738433.db2.gz FCBGZKFTXPMXJZ-UHFFFAOYSA-N 0 0 434.487 3.888 50 30 IHEARN CCOc1cc(/C=N/n2c(N)c(C(=O)N[C@H](C)CC)c3nc4ccccc4nc32)ccc1O ZINC000001278874 568776010 /nfs/dbraw/zinc/77/60/10/568776010.db2.gz BCVWKKMVFBEUFT-WOLHVBPDSA-N 0 0 446.511 3.682 50 30 IHEARN C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccccc1C#N ZINC000025747796 568779002 /nfs/dbraw/zinc/77/90/02/568779002.db2.gz PXFKDMHIPOPSCQ-SFHVURJKSA-N 0 0 446.580 3.913 50 30 IHEARN C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1 ZINC000072268217 568783062 /nfs/dbraw/zinc/78/30/62/568783062.db2.gz SDXSVHFEDGWATC-GCJKJVERSA-N 0 0 437.515 3.892 50 30 IHEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 ZINC000001417466 568791059 /nfs/dbraw/zinc/79/10/59/568791059.db2.gz YEBXMQWDSOWYKJ-MRXNPFEDSA-N 0 0 430.251 3.902 50 30 IHEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccccc3C)C2=O)SC1=S ZINC000016730522 568792353 /nfs/dbraw/zinc/79/23/53/568792353.db2.gz BFYGQONMBNKLFW-VXPUYCOJSA-N 0 0 449.557 3.738 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000014943979 568800713 /nfs/dbraw/zinc/80/07/13/568800713.db2.gz VXVPOJLVAWXQCN-ZOCZFRKYSA-N 0 0 425.506 3.550 50 30 IHEARN C=CCc1ccccc1OCCSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n21 ZINC000015732588 568815379 /nfs/dbraw/zinc/81/53/79/568815379.db2.gz YPGRIAKPDVIVDO-UHFFFAOYSA-N 0 0 448.504 3.713 50 30 IHEARN C=CCSc1nnc(NC(=O)CCCN2C(=O)c3cccc4cccc(c43)C2=O)s1 ZINC000009637421 568819163 /nfs/dbraw/zinc/81/91/63/568819163.db2.gz NQFTYCLRTQRMCX-UHFFFAOYSA-N 0 0 438.534 3.984 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000012062062 568821259 /nfs/dbraw/zinc/82/12/59/568821259.db2.gz MSPBZKNWRPJWSL-LJQANCHMSA-N 0 0 444.535 3.766 50 30 IHEARN C=CCn1c(SC[C@H](O)COc2cccc(Br)c2)nnc1-c1ccncc1 ZINC000014200896 568824967 /nfs/dbraw/zinc/82/49/67/568824967.db2.gz QCECTRCKEYDBFD-MRXNPFEDSA-N 0 0 447.358 3.821 50 30 IHEARN C=CCN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)c1nc(-c2ccccc2)cs1 ZINC000016707756 568829981 /nfs/dbraw/zinc/82/99/81/568829981.db2.gz XSLKFBJLIMVWQX-UHFFFAOYSA-N 0 0 447.607 3.796 50 30 IHEARN C=CCNC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 ZINC000017003776 568830405 /nfs/dbraw/zinc/83/04/05/568830405.db2.gz HPDOIQSJMIRPLV-CYBMUJFWSA-N 0 0 444.358 3.875 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)c1ccc2c(c1)OCCO2)CCC3 ZINC000000703660 568832259 /nfs/dbraw/zinc/83/22/59/568832259.db2.gz MQVITJUHQSNREZ-UHFFFAOYSA-N 0 0 440.546 3.879 50 30 IHEARN C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000001100421 568833303 /nfs/dbraw/zinc/83/33/03/568833303.db2.gz YZRUZQQEUSUIDK-UHFFFAOYSA-N 0 0 441.578 3.570 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000006135898 568845032 /nfs/dbraw/zinc/84/50/32/568845032.db2.gz GUODENKHNCDNDS-HSZRJFAPSA-N 0 0 443.503 3.935 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1C ZINC000006155957 568847975 /nfs/dbraw/zinc/84/79/75/568847975.db2.gz QMJASJYDXSDPTM-IRLDBZIGSA-N 0 0 427.522 3.686 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1F ZINC000006155963 568848067 /nfs/dbraw/zinc/84/80/67/568848067.db2.gz VCPRVIHAABSKBX-NQIIRXRSSA-N 0 0 431.485 3.517 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1C ZINC000013029395 568903576 /nfs/dbraw/zinc/90/35/76/568903576.db2.gz QGARFJNNBSQJCE-XAYXJRQQSA-N 0 0 425.492 3.679 50 30 IHEARN C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(C)[C@H]2CCS(=O)(=O)C2)c1=S ZINC000014286355 569158546 /nfs/dbraw/zinc/15/85/46/569158546.db2.gz GAOYDGBSSUJSAB-SFHVURJKSA-N 0 0 434.631 3.641 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O ZINC000016736140 569160512 /nfs/dbraw/zinc/16/05/12/569160512.db2.gz VHCUBCMNXLUBQZ-OAHLLOKOSA-N 0 0 448.548 3.827 50 30 IHEARN N#Cc1c(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000016790462 569162022 /nfs/dbraw/zinc/16/20/22/569162022.db2.gz YGDZEMHRYUAFSG-LBPRGKRZSA-N 0 0 443.784 3.567 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C2C(=O)CCCC2=N3)cc1 ZINC000016954862 569167600 /nfs/dbraw/zinc/16/76/00/569167600.db2.gz OWJWJIUYOOBGPW-OAQYLSRUSA-N 0 0 432.480 3.993 50 30 IHEARN O=C1CN(/N=C/c2ccc(Cl)cc2Cl)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002150654 569187286 /nfs/dbraw/zinc/18/72/86/569187286.db2.gz ZXUUIVBTYSZKBG-DYBMTSPVSA-N 0 0 427.291 3.604 50 30 biogenic IHEARN O=S(=O)(NN=Cc1ccc(F)cc1)c1cc(Br)ccc1Br ZINC000252604142 569194206 /nfs/dbraw/zinc/19/42/06/569194206.db2.gz FXBNIXXTCRAADG-UHFFFAOYSA-N 0 0 436.100 3.663 50 30 IHEARN CC(C)(C)OC(=O)NCC1(C(=O)N2CCCN(c3ccccc3C#N)CC2)CCCC1 ZINC000241231243 569199290 /nfs/dbraw/zinc/19/92/90/569199290.db2.gz KTGUZACBPMDDAI-UHFFFAOYSA-N 0 0 426.561 3.682 50 30 IHEARN COC(CN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1ccccc1)OC ZINC000252640233 569208547 /nfs/dbraw/zinc/20/85/47/569208547.db2.gz YRUGBAHIXREISD-GOSISDBHSA-N 0 0 427.526 3.574 50 30 IHEARN Cc1cc(C)cc(C(=O)N=c2c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C(C)C)c1 ZINC000252666432 569209703 /nfs/dbraw/zinc/20/97/03/569209703.db2.gz BMGGFERRUIPCOE-UHFFFAOYSA-N 0 0 425.492 3.768 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cc(C)cc(C)c1 ZINC000252669643 569209806 /nfs/dbraw/zinc/20/98/06/569209806.db2.gz IGBXEULWUVBSEC-UHFFFAOYSA-N 0 0 425.492 3.597 50 30 IHEARN CCOc1cc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)ccc1O ZINC000002247076 569214480 /nfs/dbraw/zinc/21/44/80/569214480.db2.gz XQBPYRQJCKVBIA-UVHMKAGCSA-N 0 0 446.511 3.539 50 30 IHEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1=O ZINC000002253217 569215250 /nfs/dbraw/zinc/21/52/50/569215250.db2.gz RNTRDKVRKOHODJ-UHFFFAOYSA-N 0 0 439.475 3.820 50 30 IHEARN Cn1c2ccc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)cc2n(C)c1=O ZINC000253397072 569264688 /nfs/dbraw/zinc/26/46/88/569264688.db2.gz BJGUYJGTUJQOET-VBNMEBLOSA-N 0 0 442.427 3.527 50 30 biogenic IHEARN COC(=O)C[C@@H](c1cccnc1)c1c2c(ccc1O)C(=O)/C(=C/c1ccc(OC)c(O)c1)O2 ZINC000253404944 569265122 /nfs/dbraw/zinc/26/51/22/569265122.db2.gz IATHYUGTEBKFRS-QREGZJMFSA-N 0 0 447.443 3.813 50 30 biogenic IHEARN COc1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3cc(Cl)ccc3C)S2)cc1 ZINC000002290385 569267928 /nfs/dbraw/zinc/26/79/28/569267928.db2.gz URSKNYMETFFQSP-ZTBJCTOSSA-N 0 0 430.917 3.607 50 30 IHEARN N#Cc1c(N)n(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 ZINC000002312503 569272962 /nfs/dbraw/zinc/27/29/62/569272962.db2.gz IFCBDGUQBIVRNM-UHFFFAOYSA-N 0 0 439.401 3.879 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1 ZINC000009281050 569294906 /nfs/dbraw/zinc/29/49/06/569294906.db2.gz LEAKXRVJKLWWGI-XAYXJRQQSA-N 0 0 425.492 3.761 50 30 IHEARN Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2C(C)C)c1 ZINC000002435127 569303298 /nfs/dbraw/zinc/30/32/98/569303298.db2.gz BMGGFERRUIPCOE-XAYXJRQQSA-N 0 0 425.492 3.768 50 30 IHEARN CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@@H]4[C@H](O)C[C@]23C)OCCO6)OCCO1 ZINC000012660891 569304808 /nfs/dbraw/zinc/30/48/08/569304808.db2.gz NAEYIXYMDLDGKL-QBIKHQOOSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCc2ccc(C#N)cc2F)c1 ZINC000078758234 569319000 /nfs/dbraw/zinc/31/90/00/569319000.db2.gz YUKIBKVJDHUZJZ-MRXNPFEDSA-N 0 0 449.507 3.767 50 30 IHEARN N#Cc1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)c2c1CCCC2 ZINC000020290452 569359274 /nfs/dbraw/zinc/35/92/74/569359274.db2.gz DGSUCCHEODDMHG-UHFFFAOYSA-N 0 0 438.509 3.552 50 30 IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc(F)cc1 ZINC000020308974 569359644 /nfs/dbraw/zinc/35/96/44/569359644.db2.gz YOEOLRXNRMKUKF-LJQANCHMSA-N 0 0 432.879 3.715 50 30 IHEARN NC(=O)CSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccccc3)C(=O)N21 ZINC000020642832 569374855 /nfs/dbraw/zinc/37/48/55/569374855.db2.gz UCRMJHYFBFLZOE-QGZVFWFLSA-N 0 0 435.509 3.850 50 30 IHEARN CCOc1cc(/C=C\C(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)ccc1OC ZINC000096188170 569386221 /nfs/dbraw/zinc/38/62/21/569386221.db2.gz WOCYSXAGIUKTIV-ABMFHFBKSA-N 0 0 437.521 3.519 50 30 IHEARN Cc1ccccc1S(=O)(=O)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309851 569392527 /nfs/dbraw/zinc/39/25/27/569392527.db2.gz AOFQVFQPVVJGPF-HSZRJFAPSA-N 0 0 439.585 3.792 50 30 biogenic IHEARN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000334156940 569402103 /nfs/dbraw/zinc/40/21/03/569402103.db2.gz TWQVAUCRDCGFGV-UHFFFAOYSA-O 0 0 428.444 3.804 50 30 IHEARN Cc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 ZINC000002479250 569404624 /nfs/dbraw/zinc/40/46/24/569404624.db2.gz UOBJTMRGBCBCII-UHFFFAOYSA-N 0 0 432.501 3.611 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487308 569405180 /nfs/dbraw/zinc/40/51/80/569405180.db2.gz DICSYICRYBDJOY-KUHUBIRLSA-N 0 0 430.526 3.862 50 30 IHEARN N#Cc1cccc(S(=O)(=O)Nc2cc(-c3nnc4n3CCCCC4)c(F)cc2F)c1 ZINC000028245065 569409446 /nfs/dbraw/zinc/40/94/46/569409446.db2.gz WRXZROZWQQGARM-UHFFFAOYSA-N 0 0 429.452 3.622 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 ZINC000002625540 569411645 /nfs/dbraw/zinc/41/16/45/569411645.db2.gz MPHJKRQWGVZJSI-DYESRHJHSA-N 0 0 447.992 3.924 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000230001156 569417193 /nfs/dbraw/zinc/41/71/93/569417193.db2.gz YHNAOFDLFSVMGF-NRSPTQNISA-N 0 0 430.460 3.684 50 30 IHEARN N#CCSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccco2)CC1 ZINC000002974022 569433492 /nfs/dbraw/zinc/43/34/92/569433492.db2.gz BURRLSHYWMKCKN-UHFFFAOYSA-N 0 0 436.537 3.728 50 30 IHEARN COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@@H]2CCCO2)cc1 ZINC000003222535 569442010 /nfs/dbraw/zinc/44/20/10/569442010.db2.gz UXEJOFRGKYVGHF-FQEVSTJZSA-N 0 0 449.536 3.735 50 30 IHEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCCc3ccccc3)nc(-c3ccco3)c2CO1 ZINC000032093950 569459745 /nfs/dbraw/zinc/45/97/45/569459745.db2.gz FMMYEWLXOCPXKC-UHFFFAOYSA-N 0 0 431.492 3.802 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)cc1 ZINC000038486964 569462868 /nfs/dbraw/zinc/46/28/68/569462868.db2.gz QLBBDXOIKFJKDH-UHFFFAOYSA-N 0 0 425.477 3.646 50 30 IHEARN FC(F)(F)c1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008694781 569470142 /nfs/dbraw/zinc/47/01/42/569470142.db2.gz VVEMUYLDRVGENQ-AFUMVMLFSA-N 0 0 443.433 3.917 50 30 IHEARN COC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 ZINC000008809782 569476516 /nfs/dbraw/zinc/47/65/16/569476516.db2.gz VLPJAOHEZHEEKB-HXUWFJFHSA-N 0 0 449.463 3.558 50 30 IHEARN CCOC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000008836121 569478043 /nfs/dbraw/zinc/47/80/43/569478043.db2.gz OASQHXIQNUOYIH-LYBHJNIJSA-N 0 0 425.514 3.880 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1 ZINC000008837605 569478223 /nfs/dbraw/zinc/47/82/23/569478223.db2.gz LLJICWHSAPDJTE-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000008899686 569484106 /nfs/dbraw/zinc/48/41/06/569484106.db2.gz KIXGQGCVZYVNDG-NRFANRHFSA-N 0 0 445.431 3.777 50 30 IHEARN N#Cc1cccc(Cc2cnc(NC(=O)C3=NN(Cc4ccccc4)C(=O)CC3)s2)c1 ZINC000040133320 569490466 /nfs/dbraw/zinc/49/04/66/569490466.db2.gz JEKUXRYNYHLTMP-UHFFFAOYSA-N 0 0 429.505 3.723 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CCCCC1 ZINC000008972006 569492721 /nfs/dbraw/zinc/49/27/21/569492721.db2.gz KIJSHVRHPDZGED-NMQZXRHPSA-N 0 0 426.991 3.517 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5ccccn5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008972103 569492815 /nfs/dbraw/zinc/49/28/15/569492815.db2.gz CHHNOWWYWUEGOP-IBGZPJMESA-N 0 0 425.448 3.726 50 30 IHEARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000009036206 569497297 /nfs/dbraw/zinc/49/72/97/569497297.db2.gz IBSHIRMRZBWCHY-QQNJPBSNSA-N 0 0 438.439 3.653 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccco1 ZINC000009089149 569500939 /nfs/dbraw/zinc/50/09/39/569500939.db2.gz JTRSKSMUPFYQEM-HXUWFJFHSA-N 0 0 434.404 3.975 50 30 IHEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000245247578 569501113 /nfs/dbraw/zinc/50/11/13/569501113.db2.gz WJEDZALXCNGPBU-VSKRKVRLSA-N 0 0 440.415 3.518 50 30 IHEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000009170132 569509212 /nfs/dbraw/zinc/50/92/12/569509212.db2.gz RLEMUQARWIBVNB-OAQYLSRUSA-N 0 0 444.535 3.886 50 30 IHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171182 569509435 /nfs/dbraw/zinc/50/94/35/569509435.db2.gz WLDVIEIEIWBDEZ-UHFFFAOYSA-N 0 0 430.526 3.742 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009187848 569510453 /nfs/dbraw/zinc/51/04/53/569510453.db2.gz CZDYLJDXGCWRDW-FWRKBDRZSA-N 0 0 434.970 3.574 50 30 IHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)OCCO3)cc1OC ZINC000009253468 569516189 /nfs/dbraw/zinc/51/61/89/569516189.db2.gz OJPRAJDNAQIPIC-FQEVSTJZSA-N 0 0 439.508 3.853 50 30 IHEARN N#CCCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccccc1 ZINC000009256965 569516770 /nfs/dbraw/zinc/51/67/70/569516770.db2.gz WZWLNBZIQRUDPN-UHFFFAOYSA-N 0 0 446.482 3.994 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2ncnc3sccc32)c1C#N ZINC000009257471 569516811 /nfs/dbraw/zinc/51/68/11/569516811.db2.gz WQOXPLFUOILNST-CQSZACIVSA-N 0 0 427.555 3.891 50 30 IHEARN CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S ZINC000009346309 569524194 /nfs/dbraw/zinc/52/41/94/569524194.db2.gz GSDJQINXTZSPLA-ATVHPVEESA-N 0 0 430.599 3.557 50 30 IHEARN N#Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)c1 ZINC000009367478 569526476 /nfs/dbraw/zinc/52/64/76/569526476.db2.gz MFITZQOJUMXGKG-UHFFFAOYSA-N 0 0 449.488 3.773 50 30 IHEARN CC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009379741 569527800 /nfs/dbraw/zinc/52/78/00/569527800.db2.gz ZPDGXCIMQQTTNE-VDDKDFEESA-N 0 0 427.526 3.957 50 30 IHEARN COc1cccc(-n2c(SCC(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1 ZINC000009396705 569529176 /nfs/dbraw/zinc/52/91/76/569529176.db2.gz PNRKSBUCHAKULH-UHFFFAOYSA-N 0 0 442.500 3.997 50 30 IHEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1OC ZINC000009429560 569533734 /nfs/dbraw/zinc/53/37/34/569533734.db2.gz ZOWHBSIWDPBFLH-OAQYLSRUSA-N 0 0 446.463 3.713 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1 ZINC000009446687 569535960 /nfs/dbraw/zinc/53/59/60/569535960.db2.gz YWZBRPZTAXFMNF-FOQCPVEISA-N 0 0 430.954 3.661 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1 ZINC000009451623 569536374 /nfs/dbraw/zinc/53/63/74/569536374.db2.gz JWRXGQLYYRVUMQ-XZHYIPMRSA-N 0 0 426.991 3.517 50 30 IHEARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CON=C1c2ccccc2-c2ccccc21 ZINC000009631002 569553698 /nfs/dbraw/zinc/55/36/98/569553698.db2.gz FUSUBOWZDZUTRP-UHFFFAOYSA-N 0 0 449.532 3.633 50 30 IHEARN COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(C#N)c3)c2)cc1 ZINC000009631471 569553751 /nfs/dbraw/zinc/55/37/51/569553751.db2.gz MOLLHKVNFYRTBQ-UHFFFAOYSA-N 0 0 437.477 3.629 50 30 IHEARN C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCC3 ZINC000009691836 569561017 /nfs/dbraw/zinc/56/10/17/569561017.db2.gz IWPAWESTEWWPHZ-UHFFFAOYSA-N 0 0 428.583 3.567 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)Cn2nnc(-c3ccc(C(C)C)cc3)n2)c1C#N ZINC000009728002 569564120 /nfs/dbraw/zinc/56/41/20/569564120.db2.gz URJUVVLOMZRONY-HXUWFJFHSA-N 0 0 447.543 3.571 50 30 IHEARN O=C(/C=C1\S/C(=N\Cc2cccnc2)N(Cc2cccnc2)C1=O)Nc1ccccc1 ZINC000009892271 569572936 /nfs/dbraw/zinc/57/29/36/569572936.db2.gz FJJJPXRPQYMUBE-KTAJVBQSSA-N 0 0 429.505 3.631 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000009970662 569576165 /nfs/dbraw/zinc/57/61/65/569576165.db2.gz KMFLIMVKQWMFAK-UHFFFAOYSA-N 0 0 440.594 3.930 50 30 IHEARN COc1ccc(CNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1 ZINC000000662281 193876783 /nfs/dbraw/zinc/87/67/83/193876783.db2.gz GCNZWJKTJZGNDE-UHFFFAOYSA-N 0 0 433.489 3.766 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1C#N ZINC000009834435 193901063 /nfs/dbraw/zinc/90/10/63/193901063.db2.gz KZANNHBMDQRDHC-UHFFFAOYSA-N 0 0 447.524 3.539 50 30 IHEARN CC1(C)CN=C(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCC4)CC2)S1 ZINC000000863337 132231735 /nfs/dbraw/zinc/23/17/35/132231735.db2.gz LHCBJQUEQGRZCK-UHFFFAOYSA-N 0 0 430.581 3.851 50 30 IHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21 ZINC000020722861 518265798 /nfs/dbraw/zinc/26/57/98/518265798.db2.gz OETQSRAWMOAJRU-JOCHJYFZSA-N 0 0 447.292 3.892 50 30 IHEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100875302 518342341 /nfs/dbraw/zinc/34/23/41/518342341.db2.gz IAJZJKOJMHGMBM-XDOYNYLZSA-N 0 0 439.290 3.946 50 30 IHEARN C#CCn1c2ccc(OCC)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100875914 518343519 /nfs/dbraw/zinc/34/35/19/518343519.db2.gz FRSLSFPFMOXBJA-FCQUAONHSA-N 0 0 426.494 3.502 50 30 IHEARN CC(C)(C)C1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)[C@@H](O)c2ccccc2)N1 ZINC000012381347 518599746 /nfs/dbraw/zinc/59/97/46/518599746.db2.gz BTVWJUMBRVINOZ-WFASDCNBSA-N 0 0 444.347 3.876 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccccn4)cc3)c(=O)c2c1 ZINC000020717684 518616666 /nfs/dbraw/zinc/61/66/66/518616666.db2.gz RVFWTMCAIORBHS-UHFFFAOYSA-N 0 0 440.503 3.974 50 30 IHEARN C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1)c1ccccc1 ZINC000012914749 518729733 /nfs/dbraw/zinc/72/97/33/518729733.db2.gz RQSJIWYXVPJJHB-UHFFFAOYSA-N 0 0 428.554 3.705 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)CC ZINC000036309012 518750682 /nfs/dbraw/zinc/75/06/82/518750682.db2.gz SUVIHMKFFZCIQS-UGKGYDQZSA-N 0 0 428.598 3.820 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)NCC ZINC000036122944 518752182 /nfs/dbraw/zinc/75/21/82/518752182.db2.gz RODGFNZQMPVWKW-HXUWFJFHSA-N 0 0 427.570 3.779 50 30 IHEARN C=CCN([C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C)S(=O)(=O)c1ccc(C)cc1 ZINC000036003919 518803312 /nfs/dbraw/zinc/80/33/12/518803312.db2.gz SKYQUQOTZVDJPU-KRWDZBQOSA-N 0 0 432.542 3.565 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCC(C)CC2)SC1=S ZINC000012621454 518824568 /nfs/dbraw/zinc/82/45/68/518824568.db2.gz CMIYLQCRKZLKSO-LGMDPLHJSA-N 0 0 440.594 3.626 50 30 IHEARN C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1 ZINC000012343852 518967509 /nfs/dbraw/zinc/96/75/09/518967509.db2.gz DSYALOPCAWVROX-CXUHLZMHSA-N 0 0 430.254 3.678 50 30 IHEARN CC(C)(C)c1ccc(C(=O)CCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1 ZINC000013147959 519012358 /nfs/dbraw/zinc/01/23/58/519012358.db2.gz USUQQISIZUEAMV-UHFFFAOYSA-N 0 0 431.492 3.924 50 30 IHEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)c1 ZINC000024610058 519053804 /nfs/dbraw/zinc/05/38/04/519053804.db2.gz IIWQLHJKLSMWOT-UHFFFAOYSA-N 0 0 432.517 3.571 50 30 IHEARN C=CCn1c(CN(C)Cc2ccc(OC)c(OC)c2OC)nnc1SCC(=C)Cl ZINC000012000291 519179409 /nfs/dbraw/zinc/17/94/09/519179409.db2.gz VPOCBNSYTOTGAU-UHFFFAOYSA-N 0 0 438.981 3.967 50 30 IHEARN C=CCn1c(SCCOc2ccc(Cl)cc2Cl)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021999355 519235355 /nfs/dbraw/zinc/23/53/55/519235355.db2.gz XGDJRZPUYUNCIG-GFCCVEGCSA-N 0 0 448.397 3.844 50 30 IHEARN C=CCn1c(SC[C@H]2CN=C(c3ccccc3)O2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013008746 519237040 /nfs/dbraw/zinc/23/70/40/519237040.db2.gz BAWCWTLNMWKCKE-XLIONFOSSA-N 0 0 434.521 3.914 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1 ZINC000004144809 519249575 /nfs/dbraw/zinc/24/95/75/519249575.db2.gz VVPVYVWYHMUJEO-INIZCTEOSA-N 0 0 425.558 3.963 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)N2CCCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000021603082 519255160 /nfs/dbraw/zinc/25/51/60/519255160.db2.gz PBCICYHUOGECBU-APWZRJJASA-N 0 0 428.558 3.860 50 30 IHEARN CC(=O)C1=C(C)N(Cc2ccco2)C(=O)[C@]1(NC(=O)CCc1ccccc1)C(F)(F)F ZINC000020568765 519365860 /nfs/dbraw/zinc/36/58/60/519365860.db2.gz RDKXNPXSQCRPMG-NRFANRHFSA-N 0 0 434.414 3.535 50 30 IHEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F ZINC000020568759 519367172 /nfs/dbraw/zinc/36/71/72/519367172.db2.gz VVDHLSKEIZCQGC-HSZRJFAPSA-N 0 0 444.453 3.942 50 30 IHEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(=O)c1ccccc1 ZINC000012402693 519701660 /nfs/dbraw/zinc/70/16/60/519701660.db2.gz JLBXNFOKAYFPFV-QFIPXVFZSA-N 0 0 430.426 3.665 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C ZINC000070691989 519754841 /nfs/dbraw/zinc/75/48/41/519754841.db2.gz JZPSRZBVUXAFOV-RQDINUAWSA-N 0 0 426.509 3.504 50 30 biogenic IHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F ZINC000002618953 519829042 /nfs/dbraw/zinc/82/90/42/519829042.db2.gz TYISPQCIVNMARB-QFIPXVFZSA-N 0 0 442.491 3.810 50 30 IHEARN CC(C)c1ccc(/C=C2\Oc3c(ccc4c3CN([C@H]3CCS(=O)(=O)C3)CO4)C2=O)cc1 ZINC000012442587 519834308 /nfs/dbraw/zinc/83/43/08/519834308.db2.gz RVEQYKZQGSSQOI-JGVLGKFESA-N 0 0 439.533 3.765 50 30 IHEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)c(Br)c1 ZINC000006238941 519838131 /nfs/dbraw/zinc/83/81/31/519838131.db2.gz RKVLPGQYWSOSBR-UHFFFAOYSA-N 0 0 436.262 3.723 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002055296 519971427 /nfs/dbraw/zinc/97/14/27/519971427.db2.gz LCQXWJPOHCUGJR-JOCHJYFZSA-N 0 0 443.540 3.975 50 30 IHEARN CCOCc1c2ccccc2oc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036441013 520182371 /nfs/dbraw/zinc/18/23/71/520182371.db2.gz XAXATCHORUGTNG-UHFFFAOYSA-N 0 0 441.509 3.692 50 30 IHEARN CCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000013056603 520337666 /nfs/dbraw/zinc/33/76/66/520337666.db2.gz BGMRDWSQOMJGBZ-UHFFFAOYSA-N 0 0 429.542 3.979 50 30 IHEARN CCOC(=O)C1=C(CC)Nc2ccccc2NC1=NS(=O)(=O)c1ccc(F)cc1F ZINC000009127124 520508823 /nfs/dbraw/zinc/50/88/23/520508823.db2.gz NRONNNPUJCCHGV-UHFFFAOYSA-N 0 0 435.452 3.817 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102521378 520557685 /nfs/dbraw/zinc/55/76/85/520557685.db2.gz LKOOBPHZPHRNII-YDJIHCHBSA-N 0 0 440.452 3.834 50 30 IHEARN CCCCN1C(C(C)=O)=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000020893985 520567869 /nfs/dbraw/zinc/56/78/69/520567869.db2.gz KKLAMTPZBJOKJU-UHFFFAOYSA-N 0 0 443.521 3.679 50 30 IHEARN CCOc1ccc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)cc1OC ZINC000002271314 520857326 /nfs/dbraw/zinc/85/73/26/520857326.db2.gz CAOMEOPJTAEDSM-AUEPDCJTSA-N 0 0 441.285 3.930 50 30 IHEARN CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)CC1 ZINC000012421227 521051124 /nfs/dbraw/zinc/05/11/24/521051124.db2.gz RPKXFZKWOXOFBL-UHFFFAOYSA-N 0 0 428.558 3.870 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(F)c3)S2)cc1 ZINC000017969121 521509216 /nfs/dbraw/zinc/50/92/16/521509216.db2.gz AGGAGXYZRAJIKH-NPNYCVGBSA-N 0 0 429.473 3.593 50 30 IHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)cc1 ZINC000013388838 521533294 /nfs/dbraw/zinc/53/32/94/521533294.db2.gz HFGZOKLLCUOUSD-ZABCRHKISA-N 0 0 425.510 3.901 50 30 IHEARN CCOC(=O)c1sc(=S)n(CC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002315164 521609558 /nfs/dbraw/zinc/60/95/58/521609558.db2.gz ATYJTWKSEWBFBR-UHFFFAOYSA-N 0 0 426.432 3.928 50 30 IHEARN COCCn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1-c1ccncc1 ZINC000012510475 522070030 /nfs/dbraw/zinc/07/00/30/522070030.db2.gz MVPANNCWPYMHRA-QNGOZBTKSA-N 0 0 449.580 3.959 50 30 IHEARN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1)OC ZINC000066088841 522528706 /nfs/dbraw/zinc/52/87/06/522528706.db2.gz ILAPZEZXVVOHLY-GOSISDBHSA-N 0 0 446.297 3.646 50 30 IHEARN COc1ccc(-c2csc(-c3c(O)cn(N=Cc4c[nH]c5ccccc45)c3N)n2)cc1 ZINC000013549332 523161331 /nfs/dbraw/zinc/16/13/31/523161331.db2.gz SGSHJNKWEZGAPQ-KBKYJPHKSA-N 0 0 429.505 3.846 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCc4ccco4)CC3=O)n2)cc1OC ZINC000013693443 523161836 /nfs/dbraw/zinc/16/18/36/523161836.db2.gz ROAPFGGEPRXYQZ-AWEZNQCLSA-N 0 0 439.537 3.954 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000016956558 523276984 /nfs/dbraw/zinc/27/69/84/523276984.db2.gz APHXCOPRBSLDET-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc1OC ZINC000032972372 523547361 /nfs/dbraw/zinc/54/73/61/523547361.db2.gz FCTSOKXIQIILSJ-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)cc1 ZINC000020606434 523570227 /nfs/dbraw/zinc/57/02/27/523570227.db2.gz PKQXUQPKSPXORB-NRFANRHFSA-N 0 0 446.459 3.890 50 30 IHEARN COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S/C1=N/c1ccccc1 ZINC000101639858 523786306 /nfs/dbraw/zinc/78/63/06/523786306.db2.gz BBIOQFNFIHIGCL-REHDBGDWSA-N 0 0 441.528 3.913 50 30 IHEARN CN(C)/C=C1\S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O ZINC000105770100 523968044 /nfs/dbraw/zinc/96/80/44/523968044.db2.gz PSLQEVQSCQLENB-SWTGTHOSSA-N 0 0 427.979 3.696 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F ZINC000033834247 524007944 /nfs/dbraw/zinc/00/79/44/524007944.db2.gz KDXHMEZVUDMKTE-YNXJIDDESA-N 0 0 429.488 3.780 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccco1 ZINC000102613291 524744759 /nfs/dbraw/zinc/74/47/59/524744759.db2.gz KOOTWGACDJSDEU-YDJIHCHBSA-N 0 0 434.404 3.818 50 30 IHEARN Cc1ccccc1-c1nnc(NC(=O)CN2CCN(C(=O)c3cccc(F)c3)CC2)s1 ZINC000021704563 525015037 /nfs/dbraw/zinc/01/50/37/525015037.db2.gz HOMNSPAVMYJSOG-UHFFFAOYSA-N 0 0 439.516 3.699 50 30 IHEARN C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000012916049 525321820 /nfs/dbraw/zinc/32/18/20/525321820.db2.gz WOCGZUSOIROIBC-HXUWFJFHSA-N 0 0 446.595 3.709 50 30 IHEARN COc1ccc([C@H](O)C(=NNc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 ZINC000005401281 525376425 /nfs/dbraw/zinc/37/64/25/525376425.db2.gz OYGOVYKLPFYIKN-KCRRDYLISA-N 0 0 445.435 3.802 50 30 IHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000013568669 525403530 /nfs/dbraw/zinc/40/35/30/525403530.db2.gz ITYMFLYXARBMID-CRAIPNDOSA-N 0 0 437.492 3.725 50 30 IHEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCC(C)C)ccc3C2=O)c1OC ZINC000263586103 525768128 /nfs/dbraw/zinc/76/81/28/525768128.db2.gz QDHQLOMDAFDLMR-MTJSOVHGSA-N 0 0 425.481 3.861 50 30 biogenic IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1 ZINC000095483370 525781345 /nfs/dbraw/zinc/78/13/45/525781345.db2.gz AMWSSRPPFQKLOU-JOCHJYFZSA-N 0 0 431.492 3.869 50 30 IHEARN Cc1c(NC(=O)c2cccc(NC=CC(=O)C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C ZINC000105895176 525863549 /nfs/dbraw/zinc/86/35/49/525863549.db2.gz VOSWALCPUHTTAC-QXMHVHEDSA-N 0 0 444.413 3.794 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009313394 526269582 /nfs/dbraw/zinc/26/95/82/526269582.db2.gz UESRJSOMTMLJAA-QFIPXVFZSA-N 0 0 446.434 3.770 50 30 IHEARN Fc1cnc(N=NCc2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1 ZINC000012590903 526421817 /nfs/dbraw/zinc/42/18/17/526421817.db2.gz KNAVMZLTCICDAB-FOKLQQMPSA-N 0 0 446.280 3.921 50 30 IHEARN N#CC1(C#N)[C@@H](c2ccc(F)c(Br)c2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21 ZINC000020458731 526430081 /nfs/dbraw/zinc/43/00/81/526430081.db2.gz JCNJCXBNBMJZCE-OTWHNJEPSA-N 0 0 437.272 3.600 50 30 IHEARN N#CCCCS(=O)(=O)N(Cc1ccccc1)C[C@@H](O)c1ccccc1C(F)(F)F ZINC000096006745 526448084 /nfs/dbraw/zinc/44/80/84/526448084.db2.gz WDYLDBAJNIZGBF-LJQANCHMSA-N 0 0 426.460 3.875 50 30 IHEARN N#CCCN(C(=O)COC(=O)CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000009396718 526449166 /nfs/dbraw/zinc/44/91/66/526449166.db2.gz NFTGOLQXKIGHAP-UHFFFAOYSA-N 0 0 446.912 3.693 50 30 IHEARN N#CCOc1ccc(NC(=O)C(=O)N[C@@H](Cc2cccc(F)c2)c2cccc(F)c2)cc1 ZINC000064297498 526475029 /nfs/dbraw/zinc/47/50/29/526475029.db2.gz OMBUSIFKQWPWEB-QFIPXVFZSA-N 0 0 435.430 3.906 50 30 IHEARN N#Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl ZINC000022414560 526657902 /nfs/dbraw/zinc/65/79/02/526657902.db2.gz WLWKKHVKBXNPIK-AWEZNQCLSA-N 0 0 438.336 3.904 50 30 IHEARN N#Cc1cccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000012795813 526720865 /nfs/dbraw/zinc/72/08/65/526720865.db2.gz SGADSNYOSRLMPE-SFHVURJKSA-N 0 0 448.342 3.503 50 30 IHEARN N#Cc1ccsc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1 ZINC000022781739 526769252 /nfs/dbraw/zinc/76/92/52/526769252.db2.gz AXJQTSGPJKYTAD-UHFFFAOYSA-N 0 0 439.404 3.590 50 30 IHEARN O=C(N[C@@]1(C(F)(F)F)NC(=O)N(c2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1 ZINC000009216112 526987139 /nfs/dbraw/zinc/98/71/39/526987139.db2.gz HFOWNLMBBMGYJU-MRXNPFEDSA-N 0 0 449.282 3.794 50 30 IHEARN O=C1CN(Cc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000036076708 527005958 /nfs/dbraw/zinc/00/59/58/527005958.db2.gz IXBCGGJPMFSLCA-RZZUAFPKSA-N 0 0 445.435 3.880 50 30 IHEARN Cn1c(CSC(=N)NN=Cc2ccccc2)c(Br)c(=O)n1-c1ccccc1 ZINC000008387091 527065508 /nfs/dbraw/zinc/06/55/08/527065508.db2.gz IKDQCSKJWXSHPJ-WSDLNYQXSA-N 0 0 444.358 3.521 50 30 IHEARN O=C(/C=C/c1cccc(Cl)c1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012800722 527625143 /nfs/dbraw/zinc/62/51/43/527625143.db2.gz DNMKVPZYUQKHDM-RMKNXTFCSA-N 0 0 426.321 3.910 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000000809880 555560630 /nfs/dbraw/zinc/56/06/30/555560630.db2.gz OFZVJVBMJZGWJN-IBGZPJMESA-N 0 0 435.476 3.844 50 30 IHEARN COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001059463 555615765 /nfs/dbraw/zinc/61/57/65/555615765.db2.gz FMVYLBAOQNDNNP-IBGZPJMESA-N 0 0 437.427 3.688 50 30 IHEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000001207932 555681149 /nfs/dbraw/zinc/68/11/49/555681149.db2.gz LXKBZGWGSXHUIO-LFVJCYFKSA-N 0 0 432.505 3.860 50 30 IHEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CC2)cc1 ZINC000001218474 555685112 /nfs/dbraw/zinc/68/51/12/555685112.db2.gz ILCBJGHWJVUWCZ-MTJSOVHGSA-N 0 0 436.331 3.500 50 30 IHEARN COc1ccc(C2N=NC(=S)N2N=Cc2c(C)nn(-c3ccccc3)c2C)cc1OC ZINC000001240240 555687201 /nfs/dbraw/zinc/68/72/01/555687201.db2.gz IKQIJOYOSNJFOL-YDZHTSKRSA-N 0 0 434.525 3.936 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC ZINC000001445807 555698704 /nfs/dbraw/zinc/69/87/04/555698704.db2.gz IKEWAUXBYZCGRA-HNNXBMFYSA-N 0 0 436.302 3.558 50 30 IHEARN COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000002880991 555855300 /nfs/dbraw/zinc/85/53/00/555855300.db2.gz ALPIQPBIOLBBTR-UHFFFAOYSA-N 0 0 435.505 3.839 50 30 IHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000003646271 555943612 /nfs/dbraw/zinc/94/36/12/555943612.db2.gz JORKYIKEYACHKF-HXUWFJFHSA-N 0 0 433.467 3.906 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)o1 ZINC000004763072 556010345 /nfs/dbraw/zinc/01/03/45/556010345.db2.gz YZDIYMJGUFTYDE-CECALHEMSA-N 0 0 427.497 3.687 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004786948 556011891 /nfs/dbraw/zinc/01/18/91/556011891.db2.gz LNPSSBMPBPXQBP-ONTRVFCTSA-N 0 0 441.524 3.650 50 30 IHEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c(OC)c2)C1=O ZINC000006227905 556081338 /nfs/dbraw/zinc/08/13/38/556081338.db2.gz RGTUHKWDIKDUCF-PDGQHHTCSA-N 0 0 439.489 3.571 50 30 IHEARN Cc1nn(-c2ccccc2)cc1CN=Nc1ncnc2c1nnn2Cc1ccccc1Cl ZINC000008382972 556158842 /nfs/dbraw/zinc/15/88/42/556158842.db2.gz GNGPWALFIJJUJV-KBKYJPHKSA-N 0 0 443.902 3.863 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008738837 556205451 /nfs/dbraw/zinc/20/54/51/556205451.db2.gz IUKVOHXIGRNGMT-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008871793 556229946 /nfs/dbraw/zinc/22/99/46/556229946.db2.gz JXJNFCGDAPHPRT-LJQANCHMSA-N 0 0 446.956 3.702 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000008926855 556234509 /nfs/dbraw/zinc/23/45/09/556234509.db2.gz FVJZIVGHQMIIPO-HXUWFJFHSA-N 0 0 445.899 3.972 50 30 IHEARN COc1cc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc(OC)c1OC ZINC000009129235 556248550 /nfs/dbraw/zinc/24/85/50/556248550.db2.gz UTWASNBXQDVRBE-ZSEKCTLFSA-N 0 0 436.468 3.621 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009236371 556263893 /nfs/dbraw/zinc/26/38/93/556263893.db2.gz WOEUURYPPQFOLX-RBBKRZOGSA-N 0 0 436.508 3.519 50 30 IHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1 ZINC000009559876 556298602 /nfs/dbraw/zinc/29/86/02/556298602.db2.gz FTCFCYFBPCFZLK-KSSFIOAISA-N 0 0 437.492 3.725 50 30 IHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)ccc1O ZINC000009560002 556299141 /nfs/dbraw/zinc/29/91/41/556299141.db2.gz GDCUNHHAPUCVHZ-CRAIPNDOSA-N 0 0 437.492 3.812 50 30 IHEARN C=CCn1c(SC[C@H](O)COc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000032750919 556313149 /nfs/dbraw/zinc/31/31/49/556313149.db2.gz TYGXPOWONFEQSF-OXQOHEQNSA-N 0 0 443.500 3.648 50 30 IHEARN CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011879833 556372089 /nfs/dbraw/zinc/37/20/89/556372089.db2.gz RNUDTNLCMBPTIT-CUVMYHFPSA-N 0 0 425.525 3.914 50 30 IHEARN CCC(CC)C(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C#N)c3)cc2[N+](=O)[O-])CC1 ZINC000032829807 556416448 /nfs/dbraw/zinc/41/64/48/556416448.db2.gz DCIWQQIWGDKBHE-UHFFFAOYSA-N 0 0 449.511 3.804 50 30 IHEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(Br)ccc2O)cc1 ZINC000015181083 556508486 /nfs/dbraw/zinc/50/84/86/556508486.db2.gz PXUQQLNQGMLCLW-UHFFFAOYSA-N 0 0 447.285 3.657 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973589 556594605 /nfs/dbraw/zinc/59/46/05/556594605.db2.gz FHMZUACHVCFYJY-UHFFFAOYSA-N 0 0 447.539 3.654 50 30 IHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000016805763 556643687 /nfs/dbraw/zinc/64/36/87/556643687.db2.gz CHDWXSBCQMMYSW-QFIPXVFZSA-N 0 0 437.492 3.875 50 30 IHEARN N#Cc1cccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc32)c1 ZINC000032926521 556655409 /nfs/dbraw/zinc/65/54/09/556655409.db2.gz LGQQBIPWTCYXTK-UHFFFAOYSA-N 0 0 425.897 3.829 50 30 IHEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000100749655 556662434 /nfs/dbraw/zinc/66/24/34/556662434.db2.gz DEEXMLRWHZXCBA-UHFFFAOYSA-N 0 0 447.557 3.605 50 30 IHEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)s1 ZINC000017101870 556666292 /nfs/dbraw/zinc/66/62/92/556666292.db2.gz XHPZBHOJGGGMAO-OVCLIPMQSA-N 0 0 438.166 3.976 50 30 IHEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1 ZINC000011914457 556673825 /nfs/dbraw/zinc/67/38/25/556673825.db2.gz BCAJUWVGHZEQJT-OAQYLSRUSA-N 0 0 427.472 3.821 50 30 IHEARN COC(CN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1)OC ZINC000018118928 556684487 /nfs/dbraw/zinc/68/44/87/556684487.db2.gz SNGDPVPSJZXDKU-FNWSHLARSA-N 0 0 427.526 3.574 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Br)c1 ZINC000018202365 556686586 /nfs/dbraw/zinc/68/65/86/556686586.db2.gz LAHRUNJIORHELV-KRWDZBQOSA-N 0 0 434.286 3.965 50 30 IHEARN C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O ZINC000299771126 556695274 /nfs/dbraw/zinc/69/52/74/556695274.db2.gz SRUHXGPGIWNEQT-AREMUKBSSA-N 0 0 432.520 3.579 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000013730755 556720418 /nfs/dbraw/zinc/72/04/18/556720418.db2.gz KMUFUHQYBQTQQO-IBGZPJMESA-N 0 0 435.505 3.942 50 30 IHEARN N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1 ZINC000013805986 556743251 /nfs/dbraw/zinc/74/32/51/556743251.db2.gz JBIIMLBJNKFAJI-IEIQPCSDSA-N 0 0 449.535 3.706 50 30 IHEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccccc3OCc3ccccc3)S2)CC1 ZINC000019893014 556939825 /nfs/dbraw/zinc/93/98/25/556939825.db2.gz ZEEAWTVVDOIQRJ-XLNRJJMWSA-N 0 0 432.549 3.767 50 30 IHEARN CSc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020028871 556967891 /nfs/dbraw/zinc/96/78/91/556967891.db2.gz WVDKQVHNBIAOEP-OAQYLSRUSA-N 0 0 426.582 3.871 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Cc1ccc(Cl)cc1)C2 ZINC000097137155 556991713 /nfs/dbraw/zinc/99/17/13/556991713.db2.gz RVXKWMKCRSNIKV-HSZRJFAPSA-N 0 0 426.948 3.826 50 30 IHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)Cc2noc3ccccc23)c1C#N ZINC000011249339 557001247 /nfs/dbraw/zinc/00/12/47/557001247.db2.gz VFWXEHDRDNTBMY-UHFFFAOYSA-N 0 0 428.448 3.831 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000020308952 557007054 /nfs/dbraw/zinc/00/70/54/557007054.db2.gz SVHMBMOQQVXVOL-FQEVSTJZSA-N 0 0 444.915 3.584 50 30 IHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NC[C@H]2CCCO2)c1 ZINC000046131230 557039823 /nfs/dbraw/zinc/03/98/23/557039823.db2.gz LZXMTSVIGNPNIO-GOSISDBHSA-N 0 0 449.429 3.869 50 30 IHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(Br)c1)c1ccc2c(c1)OCO2 ZINC000046132717 557042555 /nfs/dbraw/zinc/04/25/55/557042555.db2.gz BVDJSSNFFMOGOH-MRXNPFEDSA-N 0 0 446.301 3.555 50 30 IHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017268842 557048091 /nfs/dbraw/zinc/04/80/91/557048091.db2.gz HVRNRWYWGVMDRO-GTNSWQLSSA-N 0 0 427.526 3.939 50 30 IHEARN COc1ccc(/C=C2/S/C(=N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1OC ZINC000014922962 557121375 /nfs/dbraw/zinc/12/13/75/557121375.db2.gz VEXRFSXMIKFMSI-IEUAYOPESA-N 0 0 446.872 3.859 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1 ZINC000002744694 557130814 /nfs/dbraw/zinc/13/08/14/557130814.db2.gz RHGXJGRXKMTOBJ-UHFFFAOYSA-N 0 0 437.525 3.732 50 30 IHEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000011399927 557139916 /nfs/dbraw/zinc/13/99/16/557139916.db2.gz PGTMDARUYJIAGN-HNNXBMFYSA-N 0 0 447.944 3.792 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1F ZINC000009472337 557147002 /nfs/dbraw/zinc/14/70/02/557147002.db2.gz XLNZJZODMFHODU-OAQYLSRUSA-N 0 0 434.423 3.713 50 30 IHEARN O=C1c2ccccc2C(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)=CC1=Nc1ccc(O)cc1 ZINC000100822375 557188496 /nfs/dbraw/zinc/18/84/96/557188496.db2.gz AVDPMLTZTCUVGG-GFMRDNFCSA-N 0 0 449.444 3.671 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(N(C)C)cc3)C2)cc1OC ZINC000018200918 557249579 /nfs/dbraw/zinc/24/95/79/557249579.db2.gz GLOLKAKEVAKXBQ-XDHUDOTRSA-N 0 0 445.523 3.777 50 30 IHEARN COc1cc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)cc(OC)c1OC ZINC000018222898 557252974 /nfs/dbraw/zinc/25/29/74/557252974.db2.gz FVQPZAVWMSXMEQ-UHFFFAOYSA-N 0 0 430.508 3.787 50 30 IHEARN C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O ZINC000101239066 557264660 /nfs/dbraw/zinc/26/46/60/557264660.db2.gz VUGXZPAVVFLVGE-IBGZPJMESA-N 0 0 449.488 3.515 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000101287545 557267813 /nfs/dbraw/zinc/26/78/13/557267813.db2.gz XCJJPUSSXMIMRJ-AYWGPLOBSA-N 0 0 442.471 3.974 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000101288276 557268648 /nfs/dbraw/zinc/26/86/48/557268648.db2.gz QGZLCPYRAYABLE-HOGKFDNTSA-N 0 0 427.460 3.663 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000101288162 557268656 /nfs/dbraw/zinc/26/86/56/557268656.db2.gz FXQACYRSJSRKMG-HOGKFDNTSA-N 0 0 427.460 3.663 50 30 IHEARN CC1(C)CC(=O)C(=CN[C@@H]2[C@@H](c3ccccc3)Nc3ncnn3[C@@H]2c2ccccc2)C(=O)C1 ZINC000101299290 557270808 /nfs/dbraw/zinc/27/08/08/557270808.db2.gz ZKVGZJGFVDAIGY-WXFUMESZSA-N 0 0 441.535 3.835 50 30 IHEARN O=C(N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100946611 557279408 /nfs/dbraw/zinc/27/94/08/557279408.db2.gz OXRZEKRCICERJL-UHFFFAOYSA-N 0 0 427.242 3.582 50 30 IHEARN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)Nc1ccc2oc(=O)ccc2c1 ZINC000101474721 557287427 /nfs/dbraw/zinc/28/74/27/557287427.db2.gz FBKNRJQWQXFIPR-UHFFFAOYSA-N 0 0 438.443 3.639 50 30 IHEARN CCCCCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000101683450 557295083 /nfs/dbraw/zinc/29/50/83/557295083.db2.gz XYFAXOGSTNWGST-UHFFFAOYSA-N 0 0 447.601 3.793 50 30 IHEARN CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 ZINC000102559496 557303750 /nfs/dbraw/zinc/30/37/50/557303750.db2.gz KUZRGNMDRJPKED-YFZFPPMRSA-N 0 0 441.524 3.650 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccoc1C ZINC000014129408 557308137 /nfs/dbraw/zinc/30/81/37/557308137.db2.gz ZNVSURJVXFFGJT-UHFFFAOYSA-N 0 0 437.525 3.656 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000102820053 557308752 /nfs/dbraw/zinc/30/87/52/557308752.db2.gz QYYFJCSVYHKMBF-KSEOMHKRSA-N 0 0 444.487 3.992 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102369308 557318767 /nfs/dbraw/zinc/31/87/67/557318767.db2.gz JMGIYKIAUKBQGY-HOGKFDNTSA-N 0 0 429.476 3.886 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102402532 557323131 /nfs/dbraw/zinc/32/31/31/557323131.db2.gz JASNSZBHCLGNMM-MOBKVPTQSA-N 0 0 447.539 3.858 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1 ZINC000102484056 557330739 /nfs/dbraw/zinc/33/07/39/557330739.db2.gz ZGWJSHMZTUDSID-MOBKVPTQSA-N 0 0 431.492 3.712 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102618923 557359629 /nfs/dbraw/zinc/35/96/29/557359629.db2.gz NIOJASFNNPBCKZ-BGJULJLKSA-N 0 0 442.471 3.733 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000102747522 557378408 /nfs/dbraw/zinc/37/84/08/557378408.db2.gz ZDFDHCWOSPQRML-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccco3)oc21 ZINC000102737445 557379951 /nfs/dbraw/zinc/37/99/51/557379951.db2.gz WKEGYVXLAADTTR-YDJIHCHBSA-N 0 0 447.447 3.743 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102754347 557383953 /nfs/dbraw/zinc/38/39/53/557383953.db2.gz MMMHWDHVZPRMLV-LFVOPCPISA-N 0 0 435.505 3.785 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803471 557385657 /nfs/dbraw/zinc/38/56/57/557385657.db2.gz ABJCIZDXNOMREF-YDJIHCHBSA-N 0 0 437.521 3.855 50 30 IHEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C ZINC000102803594 557385878 /nfs/dbraw/zinc/38/58/78/557385878.db2.gz PIZHOKQIGAEZIY-HVESIFNPSA-N 0 0 434.473 3.864 50 30 IHEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C ZINC000102803590 557385946 /nfs/dbraw/zinc/38/59/46/557385946.db2.gz PIZHOKQIGAEZIY-GROYHEBESA-N 0 0 434.473 3.864 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000102884484 557408957 /nfs/dbraw/zinc/40/89/57/557408957.db2.gz BFZASXUCLMJPEO-HOGKFDNTSA-N 0 0 439.508 3.941 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102896923 557411199 /nfs/dbraw/zinc/41/11/99/557411199.db2.gz FYCLLHODDMKSSH-HOGKFDNTSA-N 0 0 447.443 3.681 50 30 IHEARN CCCCCCCCCC(=O)N1CCC(C(=O)NCCNC(=O)c2ccccc2)CC1 ZINC000102997855 557415045 /nfs/dbraw/zinc/41/50/45/557415045.db2.gz DUPWMVAZQLWQPU-UHFFFAOYSA-N 0 0 429.605 3.912 50 30 IHEARN COC(=O)[C@@H]1C(=O)C(=C(C)NN=c2[nH]c3ccccc3c3ccccc32)C(=O)CC1(C)C ZINC000103694581 557440956 /nfs/dbraw/zinc/44/09/56/557440956.db2.gz OPCJWNHKJFKZHZ-URBQWANRSA-N 0 0 431.492 3.936 50 30 IHEARN Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000103932765 557442791 /nfs/dbraw/zinc/44/27/91/557442791.db2.gz NCBLYQXJQPMSAE-XGHQBKJUSA-N 0 0 436.537 3.590 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)o1 ZINC000012031077 557524196 /nfs/dbraw/zinc/52/41/96/557524196.db2.gz ACBIRMGVYNRQAS-RUZDIDTESA-N 0 0 444.531 3.768 50 30 IHEARN Cc1ccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)cc1 ZINC000045940131 557548617 /nfs/dbraw/zinc/54/86/17/557548617.db2.gz MUSJQDCKNWQUTQ-UHFFFAOYSA-N 0 0 443.551 3.620 50 30 IHEARN C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000008630065 562960051 /nfs/dbraw/zinc/96/00/51/562960051.db2.gz NBYLHKITMZUSLG-CYBMUJFWSA-N 0 0 447.944 3.559 50 30 IHEARN C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1 ZINC000008670897 562960786 /nfs/dbraw/zinc/96/07/86/562960786.db2.gz LGJBTFOFTLOYMR-UHFFFAOYSA-N 0 0 429.484 3.858 50 30 IHEARN COc1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009487326 562971836 /nfs/dbraw/zinc/97/18/36/562971836.db2.gz PENICLBLZCPIGF-VXHFXFQXSA-N 0 0 442.990 3.530 50 30 IHEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000009813098 562977167 /nfs/dbraw/zinc/97/71/67/562977167.db2.gz LBVFWHHDNQBGKD-SFHVURJKSA-N 0 0 441.487 3.990 50 30 IHEARN C=CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000104984007 568623080 /nfs/dbraw/zinc/62/30/80/568623080.db2.gz YBBZWKMKJLGMEF-IFMALSPDSA-N 0 0 444.959 3.907 50 30 IHEARN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]12C ZINC000257358154 568731611 /nfs/dbraw/zinc/73/16/11/568731611.db2.gz RXVCRWOAAHYCJZ-QAZRZVNRSA-N 0 0 440.536 3.847 50 30 IHEARN Cc1ccc(C(=O)N=C2SC3=C(CCCC3)C2C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000334158325 568750923 /nfs/dbraw/zinc/75/09/23/568750923.db2.gz GXVJTQNNSSLNEB-XJZGARLBSA-N 0 0 432.567 3.655 50 30 IHEARN COC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F ZINC000003666765 568753925 /nfs/dbraw/zinc/75/39/25/568753925.db2.gz ULFIQYSSCLNWRW-MRXNPFEDSA-N 0 0 443.246 3.557 50 30 IHEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O ZINC000001256528 568775182 /nfs/dbraw/zinc/77/51/82/568775182.db2.gz QTDDSZIPZCQXFI-RPPGKUMJSA-N 0 0 442.504 3.746 50 30 IHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1OC ZINC000003655684 568803564 /nfs/dbraw/zinc/80/35/64/568803564.db2.gz ILRMZYMOORZMHN-OAQYLSRUSA-N 0 0 439.439 3.697 50 30 IHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(OC)cc1 ZINC000100951233 568803825 /nfs/dbraw/zinc/80/38/25/568803825.db2.gz SRQSEQBQWUEVTE-QGZVFWFLSA-N 0 0 427.526 3.841 50 30 IHEARN COc1cccc(C(=O)N/C(=N/c2ccccc2OC)N2CCN(c3ccccc3)CC2)c1 ZINC000015729022 568813327 /nfs/dbraw/zinc/81/33/27/568813327.db2.gz LXMMFTAXNQFPRZ-UHFFFAOYSA-N 0 0 444.535 3.944 50 30 IHEARN C=CCn1c(CN(C)Cc2cccn2-c2nccs2)nnc1SC[C@@H]1CCCO1 ZINC000014974833 568827652 /nfs/dbraw/zinc/82/76/52/568827652.db2.gz AMRKKCNHKQBTPQ-KRWDZBQOSA-N 0 0 430.603 3.614 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O ZINC000000628419 568832067 /nfs/dbraw/zinc/83/20/67/568832067.db2.gz DHKFAJKIOAOUJR-UHFFFAOYSA-N 0 0 429.523 3.720 50 30 IHEARN C=CCN1C(=O)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O ZINC000001115775 568833307 /nfs/dbraw/zinc/83/33/07/568833307.db2.gz MGIZEGGBMOLRPH-WQLSENKSSA-N 0 0 431.251 3.618 50 30 IHEARN N#Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 ZINC000001505458 568834144 /nfs/dbraw/zinc/83/41/44/568834144.db2.gz GQVCWCNJERTSRU-UHFFFAOYSA-N 0 0 438.534 3.719 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc3c(c2c1=O)CCC3 ZINC000001801684 568834374 /nfs/dbraw/zinc/83/43/74/568834374.db2.gz IHLRMRIFNJUADX-UHFFFAOYSA-N 0 0 428.564 3.797 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCCCCO)cc3)c(=O)c2c1 ZINC000020426957 568856083 /nfs/dbraw/zinc/85/60/83/568856083.db2.gz VYXSQEWRRKYVLM-UHFFFAOYSA-N 0 0 435.524 3.541 50 30 IHEARN COc1ccc(C(=O)N[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1 ZINC000024506600 568860659 /nfs/dbraw/zinc/86/06/59/568860659.db2.gz FSNNVXXTCMNBPB-HXUWFJFHSA-N 0 0 432.442 3.636 50 30 IHEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c1 ZINC000024611404 568860665 /nfs/dbraw/zinc/86/06/65/568860665.db2.gz HFKRNPDLBXWSQQ-UHFFFAOYSA-N 0 0 428.554 3.740 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)c3cccc(NC(=O)OCC)c3)n2)n[nH]c1=S ZINC000026093096 568862695 /nfs/dbraw/zinc/86/26/95/568862695.db2.gz HUGWRDJSYBCZGI-UHFFFAOYSA-N 0 0 444.542 3.995 50 30 IHEARN C=CCn1c(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)[NH+](CC)CC)cc2[n-]c1=S ZINC000029166183 568864735 /nfs/dbraw/zinc/86/47/35/568864735.db2.gz DDNLMFKMKWOYME-OAQYLSRUSA-N 0 0 436.581 3.684 50 30 IHEARN C=CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000030028826 568865719 /nfs/dbraw/zinc/86/57/19/568865719.db2.gz QPZIBOBLJZDFJK-MRXNPFEDSA-N 0 0 444.582 3.930 50 30 IHEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1cccc(C#N)c1)CC2 ZINC000016085543 568869893 /nfs/dbraw/zinc/86/98/93/568869893.db2.gz WJSCRIVGNNLNIR-XMMPIXPASA-N 0 0 434.517 3.912 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000217602005 568883390 /nfs/dbraw/zinc/88/33/90/568883390.db2.gz ZKURANFXYXMRLU-QHLBDZCJSA-N 0 0 443.546 3.743 50 30 IHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O ZINC000001790855 568907987 /nfs/dbraw/zinc/90/79/87/568907987.db2.gz RQEZPOWKYKRKGY-VULFUBBASA-N 0 0 428.496 3.817 50 30 IHEARN Cc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)nc2C#N)cc1 ZINC000026841738 568918018 /nfs/dbraw/zinc/91/80/18/568918018.db2.gz RFTUJUZLGKZHGY-FSEGOYHTSA-N 0 0 426.523 3.979 50 30 IHEARN COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccco3)c(=O)n21 ZINC000006461702 568918407 /nfs/dbraw/zinc/91/84/07/568918407.db2.gz MANTVZJKFXTYTI-BXDIUNCMSA-N 0 0 444.512 3.579 50 30 IHEARN CCN1C(=S)N[C@@H](c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)C(C(=O)OC)=C1C ZINC000016611200 568925797 /nfs/dbraw/zinc/92/57/97/568925797.db2.gz VPVWNXYLBUTZOD-FQEVSTJZSA-N 0 0 449.536 3.900 50 30 IHEARN CC[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O ZINC000016647465 568927033 /nfs/dbraw/zinc/92/70/33/568927033.db2.gz GLGJMWFLPAAUCY-JOCHJYFZSA-N 0 0 429.480 3.639 50 30 IHEARN Cc1ccc(NC(=S)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)cc1 ZINC000169301894 568931427 /nfs/dbraw/zinc/93/14/27/568931427.db2.gz UAKHLGWRPMSYGS-ZBNTXBBCSA-N 0 0 433.533 3.514 50 30 IHEARN Cc1ccc(CNC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)cc1 ZINC000064747940 568950671 /nfs/dbraw/zinc/95/06/71/568950671.db2.gz IJFCUVJRFLXTHU-UHFFFAOYSA-N 0 0 430.493 3.511 50 30 IHEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000006878906 569096548 /nfs/dbraw/zinc/09/65/48/569096548.db2.gz FCTNYSAXMJWLSP-BLRPHQBRSA-N 0 0 431.901 3.717 50 30 IHEARN CC(C)(C)c1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000065565451 569139396 /nfs/dbraw/zinc/13/93/96/569139396.db2.gz KJURYQILFKNPAO-IBGZPJMESA-N 0 0 429.567 3.558 50 30 IHEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000016839820 569163029 /nfs/dbraw/zinc/16/30/29/569163029.db2.gz WDSCKWCDNXPTFD-NRFANRHFSA-N 0 0 425.456 3.760 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1nc(-c2ccccc2)cs1 ZINC000014723620 569170223 /nfs/dbraw/zinc/17/02/23/569170223.db2.gz CKJDTMBYLPKYBQ-QMHKHESXSA-N 0 0 438.553 3.830 50 30 IHEARN CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccccc2)C[C@]1(C)O ZINC000252599770 569193525 /nfs/dbraw/zinc/19/35/25/569193525.db2.gz DLNWQENGZDNWIT-APDHKMKFSA-N 0 0 438.524 3.752 50 30 IHEARN CC(=NNC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000252607682 569194690 /nfs/dbraw/zinc/19/46/90/569194690.db2.gz HEAIZBZTMIKVKC-QRWLVFNGSA-N 0 0 448.570 3.695 50 30 IHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)SC1=Nc1ccc(OC)cc1 ZINC000252624847 569202929 /nfs/dbraw/zinc/20/29/29/569202929.db2.gz PWKGCFLWGVGUHO-IBGZPJMESA-N 0 0 443.525 3.693 50 30 IHEARN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000252626547 569203330 /nfs/dbraw/zinc/20/33/30/569203330.db2.gz RBBDAWMHKIZLJW-UHFFFAOYSA-N 0 0 446.559 3.744 50 30 IHEARN CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1 ZINC000252629979 569204029 /nfs/dbraw/zinc/20/40/29/569204029.db2.gz URQUGTZPXFXYAK-GOSISDBHSA-N 0 0 425.510 3.762 50 30 IHEARN CN(CCCNC(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F)CC(F)(F)F ZINC000195591510 569204368 /nfs/dbraw/zinc/20/43/68/569204368.db2.gz KPEGNZGHCXVJCX-UHFFFAOYSA-N 0 0 426.336 3.644 50 30 IHEARN CCCC[C@H]1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O ZINC000252634257 569206205 /nfs/dbraw/zinc/20/62/05/569206205.db2.gz WLYXFXLRHDVTNN-LJQANCHMSA-N 0 0 445.566 3.874 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(F)c1 ZINC000252677229 569210475 /nfs/dbraw/zinc/21/04/75/569210475.db2.gz YGGXHKJTYWFIJQ-UHFFFAOYSA-N 0 0 429.455 3.591 50 30 IHEARN C[S@@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1 ZINC000253415783 569266348 /nfs/dbraw/zinc/26/63/48/569266348.db2.gz LZYKGJBVTJSDKO-AREMUKBSSA-N 0 0 436.864 3.910 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000027533289 569266977 /nfs/dbraw/zinc/26/69/77/569266977.db2.gz BSEDCFIBNMGXOD-OPAMFIHVSA-N 0 0 449.503 3.952 50 30 IHEARN CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1 ZINC000027548468 569271420 /nfs/dbraw/zinc/27/14/20/569271420.db2.gz BOBPYBNIWXUQPL-UHFFFAOYSA-N 0 0 446.488 3.859 50 30 IHEARN CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@]23C)OCCO6)OCCO1 ZINC000253499756 569283344 /nfs/dbraw/zinc/28/33/44/569283344.db2.gz NAEYIXYMDLDGKL-WUCZDVBNSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)c(C#N)c1C ZINC000008451098 569289894 /nfs/dbraw/zinc/28/98/94/569289894.db2.gz RTYPSFTVQXXDBM-UHFFFAOYSA-N 0 0 440.550 3.981 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3Cl)n1CC(C)C)c2=O ZINC000008739508 569290136 /nfs/dbraw/zinc/29/01/36/569290136.db2.gz AVNISIGRCMLTOV-SGWCAAJKSA-N 0 0 445.910 3.880 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(Cl)cc3)n1CC(C)C)c2=O ZINC000008738051 569290198 /nfs/dbraw/zinc/29/01/98/569290198.db2.gz PVDDGRSCINXYSO-SGWCAAJKSA-N 0 0 445.910 3.880 50 30 IHEARN CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009095800 569293722 /nfs/dbraw/zinc/29/37/22/569293722.db2.gz OOVTZEMKEDVMAL-UHFFFAOYSA-N 0 0 433.537 3.943 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3c(F)cccc3F)n1CC(C)C)c2=O ZINC000009222226 569294439 /nfs/dbraw/zinc/29/44/39/569294439.db2.gz OOKFMEOGCBKRCS-XHLNEMQHSA-N 0 0 447.445 3.505 50 30 IHEARN CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C ZINC000009583079 569297346 /nfs/dbraw/zinc/29/73/46/569297346.db2.gz HINVUIQZZDFGSE-HXUWFJFHSA-N 0 0 448.552 3.545 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 ZINC000013005946 569306093 /nfs/dbraw/zinc/30/60/93/569306093.db2.gz DCYGYYODFXHLGX-UHFFFAOYSA-N 0 0 443.529 3.718 50 30 IHEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C#N)cc1 ZINC000013134556 569311363 /nfs/dbraw/zinc/31/13/63/569311363.db2.gz AHSPSNBXEUJGHR-UHFFFAOYSA-N 0 0 435.505 3.791 50 30 IHEARN Cc1ccc(-n2nc(C(=O)N3CCC(C#N)CC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000002456117 569311764 /nfs/dbraw/zinc/31/17/64/569311764.db2.gz SQPKDMIAXVGOEJ-UHFFFAOYSA-N 0 0 425.492 3.562 50 30 IHEARN O=C(C=Cc1ccccc1)N1CCN(CC(=O)Nc2nnc(-c3ccccc3)s2)CC1 ZINC000013347293 569313074 /nfs/dbraw/zinc/31/30/74/569313074.db2.gz VXDVGLPMMCGDKF-VAWYXSNFSA-N 0 0 433.537 3.651 50 30 IHEARN CCOC(=O)c1ncc(C(=O)NC2CCN(C(=O)[C@@H](CC)c3ccccc3)CC2)s1 ZINC000328590170 569316827 /nfs/dbraw/zinc/31/68/27/569316827.db2.gz ZPTPNTJYWALLER-KRWDZBQOSA-N 0 0 429.542 3.809 50 30 IHEARN C=CCNC(=S)N/N=C/c1ccc(OCCCOc2ccccc2OC)c(OC)c1 ZINC000013940116 569321502 /nfs/dbraw/zinc/32/15/02/569321502.db2.gz JVBCNJVKGBQGFV-LFVJCYFKSA-N 0 0 429.542 3.536 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)ccc2N1S(C)(=O)=O ZINC000019683022 569326325 /nfs/dbraw/zinc/32/63/25/569326325.db2.gz HTQLLXMTMAQKJV-CYBMUJFWSA-N 0 0 438.534 3.645 50 30 IHEARN COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)OCc3ccccc3)c2C#N)cc1 ZINC000019904885 569331812 /nfs/dbraw/zinc/33/18/12/569331812.db2.gz LMBXVCAOZQKLEV-UHFFFAOYSA-N 0 0 430.489 3.918 50 30 IHEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccccc1 ZINC000020310279 569360134 /nfs/dbraw/zinc/36/01/34/569360134.db2.gz CKUWSBSHFRALDA-QFIPXVFZSA-N 0 0 438.524 3.711 50 30 IHEARN CCOc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCOCC3)c3ccccc23)cc1 ZINC000020439374 569365697 /nfs/dbraw/zinc/36/56/97/569365697.db2.gz QVTNERAHLAZALL-FQTAANOTSA-N 0 0 434.536 3.629 50 30 IHEARN CC(C)CCn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(-c2ccc(Cl)cc2)c1=O ZINC000096280791 569389659 /nfs/dbraw/zinc/38/96/59/569389659.db2.gz BQGHTIYQOZYYEF-UHFFFAOYSA-N 0 0 447.926 3.968 50 30 IHEARN C=CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002486975 569405076 /nfs/dbraw/zinc/40/50/76/569405076.db2.gz SZWVTWKTRMMXOM-FQEVSTJZSA-N 0 0 430.526 3.862 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 ZINC000002625542 569411634 /nfs/dbraw/zinc/41/16/34/569411634.db2.gz MPHJKRQWGVZJSI-LAUBAEHRSA-N 0 0 447.992 3.924 50 30 IHEARN Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C#N)cc3)cc2)cc1 ZINC000002659891 569415894 /nfs/dbraw/zinc/41/58/94/569415894.db2.gz IDWCBQBIHQKUFY-UHFFFAOYSA-N 0 0 435.505 3.709 50 30 IHEARN CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccccc3OC)c(=O)c2c1C ZINC000003010506 569435383 /nfs/dbraw/zinc/43/53/83/569435383.db2.gz WCPXKZJZYZZPFI-UHFFFAOYSA-N 0 0 429.523 3.616 50 30 IHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000003280931 569443899 /nfs/dbraw/zinc/44/38/99/569443899.db2.gz LQVYJLQWLWGODA-UHFFFAOYSA-N 0 0 433.415 3.564 50 30 IHEARN COc1ccc(N(CC(=O)Nc2ccccc2C#N)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000003288869 569444227 /nfs/dbraw/zinc/44/42/27/569444227.db2.gz YXRIOBQJHFNLSE-UHFFFAOYSA-N 0 0 439.468 3.540 50 30 IHEARN CN(CCC#N)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 ZINC000003290838 569444425 /nfs/dbraw/zinc/44/44/25/569444425.db2.gz LYGCXTXIDJYYNE-UHFFFAOYSA-N 0 0 438.578 3.790 50 30 IHEARN C=CCn1c(SCC(=O)NCC(F)(F)F)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003330694 569446403 /nfs/dbraw/zinc/44/64/03/569446403.db2.gz LSPQSXIBYYMYPO-SNVBAGLBSA-N 0 0 431.505 3.539 50 30 IHEARN CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000003337918 569446725 /nfs/dbraw/zinc/44/67/25/569446725.db2.gz HYDSWDGQGRELPF-LJQANCHMSA-N 0 0 427.888 3.538 50 30 IHEARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003352727 569447476 /nfs/dbraw/zinc/44/74/76/569447476.db2.gz RGYGTNMMWWYPBP-UHFFFAOYSA-N 0 0 437.433 3.795 50 30 IHEARN CNC(=O)c1c(C)nc(SCC(=O)NC2CCCCCC2)c(C#N)c1-c1ccco1 ZINC000003423510 569450507 /nfs/dbraw/zinc/45/05/07/569450507.db2.gz WBYUMDQCZYOPGL-UHFFFAOYSA-N 0 0 426.542 3.812 50 30 IHEARN C[C@@]1(c2ccc(F)cc2Br)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O ZINC000058404312 569454162 /nfs/dbraw/zinc/45/41/62/569454162.db2.gz BRLBYNZNYVYBBI-FQEVSTJZSA-N 0 0 441.260 3.680 50 30 IHEARN CCOC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000003669994 569455914 /nfs/dbraw/zinc/45/59/14/569455914.db2.gz RMHPGWUWSKEMFO-SFHVURJKSA-N 0 0 441.431 3.755 50 30 biogenic IHEARN COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000004092433 569458916 /nfs/dbraw/zinc/45/89/16/569458916.db2.gz SIYZBWZKFKNDIK-BRNMAAFJSA-N 0 0 437.521 3.544 50 30 IHEARN Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(C#N)c(C)c1C ZINC000008708151 569470677 /nfs/dbraw/zinc/47/06/77/569470677.db2.gz SHSFXJOIBOHKHB-UHFFFAOYSA-N 0 0 446.598 3.686 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1 ZINC000008834053 569477871 /nfs/dbraw/zinc/47/78/71/569477871.db2.gz FXRGNDQPKYYWPA-JXMROGBWSA-N 0 0 429.523 3.904 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccn4)CC3)c(=O)oc2c1 ZINC000008879401 569481393 /nfs/dbraw/zinc/48/13/93/569481393.db2.gz NBDDLODBDKYRMQ-UHFFFAOYSA-N 0 0 447.535 3.733 50 30 biogenic IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)c1C#N ZINC000008883409 569483061 /nfs/dbraw/zinc/48/30/61/569483061.db2.gz LBKLMKIONLDDIT-UHFFFAOYSA-N 0 0 442.523 3.874 50 30 IHEARN C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ncccc2C#N)CC1 ZINC000040033501 569483126 /nfs/dbraw/zinc/48/31/26/569483126.db2.gz OJEIYHOYVWRRKH-CQSZACIVSA-N 0 0 428.418 3.905 50 30 IHEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)OC(C)C)ccc2C1=O ZINC000008917938 569486190 /nfs/dbraw/zinc/48/61/90/569486190.db2.gz YXOLWAZSGKWNAA-NKVSQWTQSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008951443 569489892 /nfs/dbraw/zinc/48/98/92/569489892.db2.gz WBDOIWFEEHVLGR-YFEUJDIGSA-N 0 0 435.487 3.883 50 30 IHEARN C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OCC)c2)SC1=S ZINC000009233759 569513935 /nfs/dbraw/zinc/51/39/35/569513935.db2.gz TVJJJSJKYCRVKW-XYOKQWHBSA-N 0 0 447.319 3.783 50 30 IHEARN C[C@@H](CCc1ccccc1)NC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1 ZINC000008987526 569494890 /nfs/dbraw/zinc/49/48/90/569494890.db2.gz RULOXAHHXPWXPT-IBGZPJMESA-N 0 0 447.560 3.788 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4ccccn4)c3ncn2n1 ZINC000009060599 569499467 /nfs/dbraw/zinc/49/94/67/569499467.db2.gz AIUXXMWWQAFLPL-RPPGKUMJSA-N 0 0 427.468 3.639 50 30 IHEARN Cc1cc(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1-c1ccc(F)cc1 ZINC000009120805 569503970 /nfs/dbraw/zinc/50/39/70/569503970.db2.gz NKJPYTIBVBDWFF-UHFFFAOYSA-N 0 0 430.439 3.824 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000009187534 569510428 /nfs/dbraw/zinc/51/04/28/569510428.db2.gz DBLBXGQHUZWWIB-NPWLIUPYSA-N 0 0 448.997 3.570 50 30 IHEARN N#CCCn1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc21 ZINC000009205993 569511357 /nfs/dbraw/zinc/51/13/57/569511357.db2.gz KRRABWYURLGQLF-VWLOTQADSA-N 0 0 426.476 3.521 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1c(F)cccc1F ZINC000009222960 569512825 /nfs/dbraw/zinc/51/28/25/569512825.db2.gz OZBMHZZEFYZMJJ-XHLNEMQHSA-N 0 0 447.445 3.730 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009233547 569513863 /nfs/dbraw/zinc/51/38/63/569513863.db2.gz UWBZXVYDKZKMGC-ZPTLURPKSA-N 0 0 430.551 3.736 50 30 IHEARN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000009272386 569517944 /nfs/dbraw/zinc/51/79/44/569517944.db2.gz FDMWSRYQFOYRLA-IBGZPJMESA-N 0 0 433.487 3.654 50 30 IHEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000009288087 569519359 /nfs/dbraw/zinc/51/93/59/569519359.db2.gz VUKJIDNZHMTXHN-HXUWFJFHSA-N 0 0 435.480 3.524 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl ZINC000009302993 569520947 /nfs/dbraw/zinc/52/09/47/569520947.db2.gz BYJVCJOWZCJPST-FXGXAGHBSA-N 0 0 441.361 3.909 50 30 IHEARN N#CCCN(C(=O)CSc1nccn1-c1cccc(F)c1)c1ccc2c(c1)OCCO2 ZINC000009350339 569524778 /nfs/dbraw/zinc/52/47/78/569524778.db2.gz MTZYDSILUYKOQR-UHFFFAOYSA-N 0 0 438.484 3.822 50 30 IHEARN CC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009359111 569525738 /nfs/dbraw/zinc/52/57/38/569525738.db2.gz HAQONTJNJHWJSC-VDDKDFEESA-N 0 0 427.526 3.957 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000009380372 569527874 /nfs/dbraw/zinc/52/78/74/569527874.db2.gz FJVMUJPTPLWSEP-KUHUBIRLSA-N 0 0 429.494 3.523 50 30 IHEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)N4CCOCC4)ccc3C1=O)cn2C ZINC000009420560 569532648 /nfs/dbraw/zinc/53/26/48/569532648.db2.gz FSSKJYGRPCPGOA-SSDVNMTOSA-N 0 0 434.448 3.634 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000009435355 569534796 /nfs/dbraw/zinc/53/47/96/569534796.db2.gz OLYVEDZEHQTVRG-AOMKIAJQSA-N 0 0 447.491 3.777 50 30 IHEARN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1 ZINC000009441840 569535413 /nfs/dbraw/zinc/53/54/13/569535413.db2.gz XRQMTRQRAMSVKH-UHFFFAOYSA-N 0 0 447.007 3.752 50 30 IHEARN Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1[C@@H](C)c1ccccc1 ZINC000009448047 569536055 /nfs/dbraw/zinc/53/60/55/569536055.db2.gz PRJCDLBVHFTJHX-SFHVURJKSA-N 0 0 444.535 3.519 50 30 IHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCCC2 ZINC000009581103 569549143 /nfs/dbraw/zinc/54/91/43/569549143.db2.gz IOELYYVNXAXJDS-UHFFFAOYSA-N 0 0 430.420 3.689 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1 ZINC000009640464 569555387 /nfs/dbraw/zinc/55/53/87/569555387.db2.gz LBUZWJVFJUYFJW-UHFFFAOYSA-N 0 0 430.530 3.732 50 30 IHEARN C#CCNC(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(Cl)cc1Cl ZINC000010415186 569581996 /nfs/dbraw/zinc/58/19/96/569581996.db2.gz ISFSMQXOGDESDZ-UHFFFAOYSA-N 0 0 446.359 3.788 50 30 IHEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000011614266 132338315 /nfs/dbraw/zinc/33/83/15/132338315.db2.gz HWEIJTONBOOPPV-JVVDOCDTSA-N 0 0 444.626 3.801 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1 ZINC000046016972 518329214 /nfs/dbraw/zinc/32/92/14/518329214.db2.gz LGCJDAPSVQZASO-HXUWFJFHSA-N 0 0 445.544 3.867 50 30 IHEARN CC(C)(C)C1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)[C@H](O)c2ccccc2)N1 ZINC000012381344 518600160 /nfs/dbraw/zinc/60/01/60/518600160.db2.gz BTVWJUMBRVINOZ-IUODEOHRSA-N 0 0 444.347 3.876 50 30 IHEARN C=CCN(CC(=O)Nc1ccc(OC(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000022739112 518756875 /nfs/dbraw/zinc/75/68/75/518756875.db2.gz DQLLRAQVLJOUPF-UHFFFAOYSA-N 0 0 430.860 3.757 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cccc3OC)s2)cc1 ZINC000009404131 518772788 /nfs/dbraw/zinc/77/27/88/518772788.db2.gz FAWSQZCZVXNJTO-UHFFFAOYSA-N 0 0 443.550 3.920 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S ZINC000001474211 518824430 /nfs/dbraw/zinc/82/44/30/518824430.db2.gz HXDWZMDBVDLXPV-WJDWOHSUSA-N 0 0 438.534 3.595 50 30 IHEARN C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1 ZINC000012343850 518968406 /nfs/dbraw/zinc/96/84/06/518968406.db2.gz BCLMKMAYIWBDSM-GZTJUZNOSA-N 0 0 431.242 3.857 50 30 IHEARN CC(C)(C)c1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000012565483 519013848 /nfs/dbraw/zinc/01/38/48/519013848.db2.gz AMJUKDQRKYYTFS-UHFFFAOYSA-N 0 0 437.452 3.909 50 30 IHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102498098 519046633 /nfs/dbraw/zinc/04/66/33/519046633.db2.gz JWKULSPUMKXKLT-NHFXJNLRSA-N 0 0 427.884 3.973 50 30 IHEARN C=CCOc1cccc2c1cc(C(=O)NCCN1CCOCC1)n2Cc1ccccc1C ZINC000035927747 519064115 /nfs/dbraw/zinc/06/41/15/519064115.db2.gz QRZZHMNMDANIRA-UHFFFAOYSA-N 0 0 433.552 3.625 50 30 IHEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(C)cc2)c1=O ZINC000008690968 519159496 /nfs/dbraw/zinc/15/94/96/519159496.db2.gz WPNKDUDJIYYWAC-UHFFFAOYSA-N 0 0 439.515 3.636 50 30 aggregator IHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CCc2cc(OC)cc(OC)c2)nc1C ZINC000012946606 519197476 /nfs/dbraw/zinc/19/74/76/519197476.db2.gz DSKVCOHRJHYQDF-UHFFFAOYSA-N 0 0 445.570 3.773 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccccc1F ZINC000012487203 519220080 /nfs/dbraw/zinc/22/00/80/519220080.db2.gz UCYOPOFIDRAYDH-UHFFFAOYSA-N 0 0 438.444 3.781 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320038 519222510 /nfs/dbraw/zinc/22/25/10/519222510.db2.gz UDUIKTZTTHFQOD-UHFFFAOYSA-N 0 0 447.561 3.755 50 30 IHEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccncc1 ZINC000009318291 519228427 /nfs/dbraw/zinc/22/84/27/519228427.db2.gz SFTROQALGXESQH-UHFFFAOYSA-N 0 0 425.514 3.623 50 30 IHEARN C=CCn1c(SCCOc2ccc(Cl)cc2Cl)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021999360 519236229 /nfs/dbraw/zinc/23/62/29/519236229.db2.gz XGDJRZPUYUNCIG-LBPRGKRZSA-N 0 0 448.397 3.844 50 30 IHEARN C=CCn1c(SC[C@H]2CN=C(c3ccccc3)O2)nnc1[C@H]1COc2ccccc2O1 ZINC000013008748 519237446 /nfs/dbraw/zinc/23/74/46/519237446.db2.gz BAWCWTLNMWKCKE-YLJYHZDGSA-N 0 0 434.521 3.914 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cccc(C)c2C)c1C ZINC000064813542 519270488 /nfs/dbraw/zinc/27/04/88/519270488.db2.gz OKXXHVPFZSABPF-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cc(F)ccc2C)c1C ZINC000021807613 519270849 /nfs/dbraw/zinc/27/08/49/519270849.db2.gz OTCZZEILTNZICY-UHFFFAOYSA-N 0 0 431.471 3.681 50 30 IHEARN CC(C)Oc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000013072685 519778849 /nfs/dbraw/zinc/77/88/49/519778849.db2.gz JDWSKALCGCBCER-UHFFFAOYSA-N 0 0 429.542 3.977 50 30 IHEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309688 519861571 /nfs/dbraw/zinc/86/15/71/519861571.db2.gz TYQITRANSBZZRH-XYBFLQDLSA-N 0 0 440.896 3.760 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000020561392 520211080 /nfs/dbraw/zinc/21/10/80/520211080.db2.gz NAMNWSRSYWTPFU-WILYLXEWSA-N 0 0 431.916 3.906 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 ZINC000095950919 520328969 /nfs/dbraw/zinc/32/89/69/520328969.db2.gz LSARXZFYIICSGG-QFIPXVFZSA-N 0 0 446.507 3.736 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000033936364 520502575 /nfs/dbraw/zinc/50/25/75/520502575.db2.gz LCDCXQRBGZMGFG-KRNUTZAJSA-N 0 0 435.879 3.655 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036258065 520541278 /nfs/dbraw/zinc/54/12/78/520541278.db2.gz GYDXXKBZLQWOSK-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccc(N3CCOCC3)cc2)C1=O ZINC000016115896 520617194 /nfs/dbraw/zinc/61/71/94/520617194.db2.gz OYOYOKVFZMRDTI-CYVLTUHYSA-N 0 0 432.476 3.823 50 30 IHEARN CCOc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OCC)c1OCC ZINC000009096911 520669453 /nfs/dbraw/zinc/66/94/53/520669453.db2.gz XTGAKUDYTSAEQB-UHFFFAOYSA-N 0 0 440.496 3.986 50 30 IHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000009559944 520783133 /nfs/dbraw/zinc/78/31/33/520783133.db2.gz IGOSTFZBAVVBGU-DLBZAZTESA-N 0 0 437.492 3.812 50 30 IHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OCC)cc4)nc3C#N)CC2)cc1 ZINC000012418419 520897568 /nfs/dbraw/zinc/89/75/68/520897568.db2.gz GTKOWRYWWVTICJ-UHFFFAOYSA-N 0 0 446.507 3.973 50 30 IHEARN CCOC(=O)N1C/C(=C\c2ccc(O)c(OC)c2)C(=O)/C(=C/c2ccc(O)c(OC)c2)C1 ZINC000096766672 520923697 /nfs/dbraw/zinc/92/36/97/520923697.db2.gz UBSLXCFJEWISAI-BEQMOXJMSA-N 0 0 439.464 3.623 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2CC)cc1 ZINC000085959527 521463197 /nfs/dbraw/zinc/46/31/97/521463197.db2.gz UNQKEXLTIULWQJ-FNWSHLARSA-N 0 0 425.510 3.844 50 30 IHEARN CCOC(=O)c1cnc(N=NCc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1C ZINC000252478741 521572021 /nfs/dbraw/zinc/57/20/21/521572021.db2.gz AUGXOEQZGSORIY-WYMPLXKRSA-N 0 0 449.423 3.535 50 30 IHEARN CNC(=O)c1ccc(/C=C/C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)cc1 ZINC000012916547 521795888 /nfs/dbraw/zinc/79/58/88/521795888.db2.gz LWTBQGPFRAYXEC-DTQAZKPQSA-N 0 0 438.483 3.885 50 30 IHEARN COc1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)cc(C)c3C2=O)cc(OC)c1OC ZINC000011866400 521969059 /nfs/dbraw/zinc/96/90/59/521969059.db2.gz AFFSAQABMXRUJE-LSCVHKIXSA-N 0 0 442.464 3.967 50 30 IHEARN COc1cc(/C=C\C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCC#N ZINC000033660588 521979279 /nfs/dbraw/zinc/97/92/79/521979279.db2.gz JUEIPXPNPLKWDW-NTMALXAHSA-N 0 0 448.519 3.635 50 30 IHEARN CN(C)S(=O)(=O)c1ccc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)cc1 ZINC000002656122 521980480 /nfs/dbraw/zinc/98/04/80/521980480.db2.gz QCWSGKVDLYXLFN-UHFFFAOYSA-N 0 0 448.544 3.994 50 30 IHEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000034377602 522107301 /nfs/dbraw/zinc/10/73/01/522107301.db2.gz OGRCFGATKKZOSV-VVBXCHJUSA-N 0 0 430.599 3.555 50 30 IHEARN COc1cc(OC)c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OC ZINC000018114992 522789741 /nfs/dbraw/zinc/78/97/41/522789741.db2.gz WUIOZKUNOYQJET-JJFYIABZSA-N 0 0 425.481 3.750 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1 ZINC000001387133 522897948 /nfs/dbraw/zinc/89/79/48/522897948.db2.gz DUKLYTACAROTGN-HMXCVIKNSA-N 0 0 448.450 3.823 50 30 IHEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3)C2)cc(OC)c1OC ZINC000018190790 522959046 /nfs/dbraw/zinc/95/90/46/522959046.db2.gz XEAWTGAOONSKNR-IVZQSRNASA-N 0 0 432.480 3.720 50 30 IHEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1cccc(C#N)c1)CC2 ZINC000016085542 523050446 /nfs/dbraw/zinc/05/04/46/523050446.db2.gz WJSCRIVGNNLNIR-DEOSSOPVSA-N 0 0 434.517 3.912 50 30 IHEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccc(OC)c4)nc3C#N)CC2)cc1 ZINC000012418759 523652276 /nfs/dbraw/zinc/65/22/76/523652276.db2.gz UVHLAYAMONTLOO-IZZDOVSWSA-N 0 0 444.491 3.696 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 ZINC000013482834 523667040 /nfs/dbraw/zinc/66/70/40/523667040.db2.gz NYELOHXUYPMYHA-ZINOCKGTSA-N 0 0 429.538 3.847 50 30 IHEARN C[NH+]1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)CC1 ZINC000012604890 523747647 /nfs/dbraw/zinc/74/76/47/523747647.db2.gz FZPMSVHGOFNZRG-UHFFFAOYSA-N 0 0 437.909 3.543 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000102888974 523789324 /nfs/dbraw/zinc/78/93/24/523789324.db2.gz BKEJHNPKULJVKJ-JBCNATCCSA-N 0 0 425.481 3.551 50 30 IHEARN CCc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(CC)cc3)C=C2)cc1 ZINC000002262763 524013080 /nfs/dbraw/zinc/01/30/80/524013080.db2.gz XPDFZTDXHNGYNG-UHFFFAOYSA-N 0 0 442.562 3.897 50 30 IHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)n1 ZINC000012555562 524201490 /nfs/dbraw/zinc/20/14/90/524201490.db2.gz DSBWWNKDBMXORW-GOSISDBHSA-N 0 0 449.454 3.936 50 30 IHEARN Cc1ccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(c3ccccn3)CC2)cc1 ZINC000021046804 524426245 /nfs/dbraw/zinc/42/62/45/524426245.db2.gz IATOMEQNLVQNOE-UHFFFAOYSA-N 0 0 429.524 3.688 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCCC3=CCCCC3)c2)c(=O)c1C#N ZINC000021354132 524513365 /nfs/dbraw/zinc/51/33/65/524513365.db2.gz NVMIEHOPWLJKDC-UHFFFAOYSA-N 0 0 432.524 3.596 50 30 IHEARN Cc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1C ZINC000013041998 524720895 /nfs/dbraw/zinc/72/08/95/524720895.db2.gz NYEDFBQFMAGRGP-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000009271940 524892091 /nfs/dbraw/zinc/89/20/91/524892091.db2.gz HDSNRDRKRFPXDT-AUUYWEPGSA-N 0 0 429.494 3.523 50 30 IHEARN Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012699421 524903868 /nfs/dbraw/zinc/90/38/68/524903868.db2.gz FODAMYYDSVPSIS-UHFFFAOYSA-N 0 0 449.960 3.917 50 30 IHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cnc3ccccc3n2)nc1 ZINC000013300461 525020159 /nfs/dbraw/zinc/02/01/59/525020159.db2.gz FPZCVFHJKPSLSG-DEOSSOPVSA-N 0 0 425.492 3.940 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390305 525233169 /nfs/dbraw/zinc/23/31/69/525233169.db2.gz CUHMFPRHYAFOJY-OYHNWAKOSA-N 0 0 446.463 3.829 50 30 IHEARN Cc1ccccc1S(=O)(=O)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309852 525328267 /nfs/dbraw/zinc/32/82/67/525328267.db2.gz AOFQVFQPVVJGPF-QHCPKHFHSA-N 0 0 439.585 3.792 50 30 biogenic IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096101661 525387061 /nfs/dbraw/zinc/38/70/61/525387061.db2.gz WMZCQHYNAAIUSY-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095393468 525387927 /nfs/dbraw/zinc/38/79/27/525387927.db2.gz BGEYCXUMDLYRJD-QFIPXVFZSA-N 0 0 431.492 3.869 50 30 IHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000009559918 525403291 /nfs/dbraw/zinc/40/32/91/525403291.db2.gz OOTWJIOKBQQSSH-CRAIPNDOSA-N 0 0 437.492 3.725 50 30 IHEARN Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)[nH]c1Cc1ccccc1 ZINC000012372013 525531386 /nfs/dbraw/zinc/53/13/86/525531386.db2.gz CRVJTDQXBBYHME-UHFFFAOYSA-N 0 0 429.505 3.753 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c1 ZINC000102861258 525758642 /nfs/dbraw/zinc/75/86/42/525758642.db2.gz LHHOHJOTDXAADF-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)s1 ZINC000012790777 525783391 /nfs/dbraw/zinc/78/33/91/525783391.db2.gz HHZFYBGHRIINRT-UHFFFAOYSA-N 0 0 432.552 3.624 50 30 IHEARN Cc1c(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000015777265 525821017 /nfs/dbraw/zinc/82/10/17/525821017.db2.gz LIXZWNXSDGRIGU-UHFFFAOYSA-N 0 0 446.532 3.732 50 30 IHEARN C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1N)C(=O)N(CCC#N)c1ccccc1 ZINC000009669801 526008348 /nfs/dbraw/zinc/00/83/48/526008348.db2.gz NLNFIUUQJQOGDV-AWEZNQCLSA-N 0 0 426.933 3.740 50 30 IHEARN COc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000000670178 526136738 /nfs/dbraw/zinc/13/67/38/526136738.db2.gz SOBCKGRPRUMBAC-UHFFFAOYSA-N 0 0 449.532 3.904 50 30 IHEARN N#CCCN(C(=O)CSc1nnc(C2CC2)n1Cc1ccco1)c1ccc(F)cc1 ZINC000012788955 526452039 /nfs/dbraw/zinc/45/20/39/526452039.db2.gz QWXFKGRUPATRNY-UHFFFAOYSA-N 0 0 425.489 3.975 50 30 IHEARN O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000102440387 526479518 /nfs/dbraw/zinc/47/95/18/526479518.db2.gz BEHIXSGGHLVSLN-HTQZYQBOSA-N 0 0 440.315 3.766 50 30 IHEARN N#Cc1ccc(-c2ccc(OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000012582559 526582177 /nfs/dbraw/zinc/58/21/77/526582177.db2.gz TVVDLPGRILYTFU-QFIPXVFZSA-N 0 0 438.549 3.562 50 30 IHEARN N#Cc1cccc(NC(=O)/C=C\c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 ZINC000033758612 526714913 /nfs/dbraw/zinc/71/49/13/526714913.db2.gz FPHILBIWMKEIAA-RAXLEYEMSA-N 0 0 429.501 3.962 50 30 IHEARN N#Cc1cccc(NC(=O)C2CCN(C(=O)c3ccc(-c4noc(C5CC5)n4)cc3)CC2)c1 ZINC000032971502 526717110 /nfs/dbraw/zinc/71/71/10/526717110.db2.gz SLRQPWIYYJRYOX-UHFFFAOYSA-N 0 0 441.491 3.977 50 30 IHEARN N#Cc1cccnc1N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 ZINC000012568132 526753316 /nfs/dbraw/zinc/75/33/16/526753316.db2.gz NTBSKIORIYBEGM-UHFFFAOYSA-N 0 0 434.503 3.768 50 30 IHEARN N#Cc1cnc(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)nc1N ZINC000012609137 526776435 /nfs/dbraw/zinc/77/64/35/526776435.db2.gz ZOZFIOYJXFSCNF-MRXNPFEDSA-N 0 0 444.476 3.740 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCCCC1 ZINC000012421289 526785701 /nfs/dbraw/zinc/78/57/01/526785701.db2.gz KTETTYIKOICDIV-UHFFFAOYSA-N 0 0 448.548 3.951 50 30 IHEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1ccco1)N1CCOCC1 ZINC000035671672 526786068 /nfs/dbraw/zinc/78/60/68/526786068.db2.gz SNJJAXBEQUGZTC-GOSISDBHSA-N 0 0 428.876 3.857 50 30 IHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000018198871 526969284 /nfs/dbraw/zinc/96/92/84/526969284.db2.gz ZUCGUXNYTAMFOV-IBGZPJMESA-N 0 0 434.481 3.896 50 30 IHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C1(c2ccccc2)CCC1 ZINC000012785469 527253114 /nfs/dbraw/zinc/25/31/14/527253114.db2.gz SRIOEJWSPJCNEB-UHFFFAOYSA-N 0 0 425.554 3.998 50 30 IHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)c(F)c1)Nc1ccc(F)cc1 ZINC000032973767 527622298 /nfs/dbraw/zinc/62/22/98/527622298.db2.gz FXTNZOCRCPGUTA-UHFFFAOYSA-N 0 0 429.446 3.895 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000000662246 555527047 /nfs/dbraw/zinc/52/70/47/555527047.db2.gz JDPCIBBAUGXNEA-JEBJBBSMSA-N 0 0 429.473 3.593 50 30 IHEARN COc1ccc([C@H]2c3c(N)nc(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000702468 555543319 /nfs/dbraw/zinc/54/33/19/555543319.db2.gz ZMOOEYPNPQREIY-MRXNPFEDSA-N 0 0 426.542 3.999 50 30 IHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)cc1OC ZINC000000780342 555554721 /nfs/dbraw/zinc/55/47/21/555554721.db2.gz VULYLHMDYLBPIG-GOSISDBHSA-N 0 0 432.270 3.955 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000000856701 555571397 /nfs/dbraw/zinc/57/13/97/555571397.db2.gz QYWQHIDCLMDJFD-OAQYLSRUSA-N 0 0 446.463 3.768 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203738 555679669 /nfs/dbraw/zinc/67/96/69/555679669.db2.gz ZHRONQWFOSFDES-UTKZUKDTSA-N 0 0 440.496 3.921 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002055119 555730081 /nfs/dbraw/zinc/73/00/81/555730081.db2.gz ICROALRCPJOHOA-NRFANRHFSA-N 0 0 441.524 3.657 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002055248 555730332 /nfs/dbraw/zinc/73/03/32/555730332.db2.gz GCPIVAWFBJYDCH-JOCHJYFZSA-N 0 0 441.524 3.796 50 30 IHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC ZINC000002190638 555756597 /nfs/dbraw/zinc/75/65/97/555756597.db2.gz RCHAQFKHOJTUGU-QFIPXVFZSA-N 0 0 429.513 3.642 50 30 IHEARN N#CC1=C([O-])NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=NC12CCCCC2 ZINC000002332634 555769597 /nfs/dbraw/zinc/76/95/97/555769597.db2.gz FGWABJMKANXOCG-QHCPKHFHSA-N 0 0 441.579 3.722 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccccc2C)c1=O ZINC000034692832 555805301 /nfs/dbraw/zinc/80/53/01/555805301.db2.gz WYPONWQHEZMMKH-UHFFFAOYSA-N 0 0 440.425 3.910 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002776006 555818128 /nfs/dbraw/zinc/81/81/28/555818128.db2.gz ZFIAVHXRZKANMJ-FQEVSTJZSA-N 0 0 429.538 3.737 50 30 IHEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc(Br)cc1 ZINC000002958190 555867299 /nfs/dbraw/zinc/86/72/99/555867299.db2.gz LXWUMCDPAQORMW-FSJBWODESA-N 0 0 431.290 3.779 50 30 IHEARN Cc1ccc(S(=O)(=O)OC[C@@H]2C=C[C@@H](COS(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000003120036 555889140 /nfs/dbraw/zinc/88/91/40/555889140.db2.gz NITNQFYRISSTAT-RTBURBONSA-N 0 0 436.551 3.607 50 30 IHEARN N=C(NOC(=O)Nc1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2ccccn2)c1 ZINC000006143248 556077800 /nfs/dbraw/zinc/07/78/00/556077800.db2.gz XWDQIQBJPXIVOD-UHFFFAOYSA-N 0 0 444.900 3.578 50 30 IHEARN O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3)CC2)=C1n1nnc2ccccc21 ZINC000002697774 556121524 /nfs/dbraw/zinc/12/15/24/556121524.db2.gz XYBQFJVUIVFOEO-UHFFFAOYSA-N 0 0 435.487 3.501 50 30 IHEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3[C@H]4C=C[C@H](C4)[C@@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453230 556184132 /nfs/dbraw/zinc/18/41/32/556184132.db2.gz MZQHFXGRJOXEQH-SUHAHPPJSA-N 0 0 441.483 3.536 50 30 IHEARN CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(F)cc2)C1=O ZINC000008892182 556230664 /nfs/dbraw/zinc/23/06/64/556230664.db2.gz YUWAKQAHKBLAOH-ATVHPVEESA-N 0 0 427.453 3.696 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000008926687 556234415 /nfs/dbraw/zinc/23/44/15/556234415.db2.gz AWBBHKPBMKKUQV-FQEVSTJZSA-N 0 0 445.899 3.972 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000009008459 556240300 /nfs/dbraw/zinc/24/03/00/556240300.db2.gz YMEBUZPXCKYMQM-OAQYLSRUSA-N 0 0 428.448 3.693 50 30 IHEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)COc2ccccc2)n1 ZINC000009252748 556267291 /nfs/dbraw/zinc/26/72/91/556267291.db2.gz CACNSSXRUVRSSS-UHFFFAOYSA-N 0 0 442.523 3.781 50 30 IHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 ZINC000009559920 556298938 /nfs/dbraw/zinc/29/89/38/556298938.db2.gz OOTWJIOKBQQSSH-MAUKXSAKSA-N 0 0 437.492 3.725 50 30 IHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)ccc1O ZINC000009560001 556299150 /nfs/dbraw/zinc/29/91/50/556299150.db2.gz GDCUNHHAPUCVHZ-QAPCUYQASA-N 0 0 437.492 3.812 50 30 IHEARN Cc1ccc2occ([C@@H]3C(C(=O)OC[C@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000009680306 556306115 /nfs/dbraw/zinc/30/61/15/556306115.db2.gz JEDNMHWFYJYRNP-WAIKUNEKSA-N 0 0 449.503 3.792 50 30 biogenic IHEARN Cc1ccc2occ([C@@H]3C(C(=O)OC[C@@H]4CCCO4)=C(C)NC4=C3C(=O)CCC4)c(=O)c2c1 ZINC000009680304 556306312 /nfs/dbraw/zinc/30/63/12/556306312.db2.gz JEDNMHWFYJYRNP-QMHKHESXSA-N 0 0 449.503 3.792 50 30 biogenic IHEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)sc2C1 ZINC000032666465 556417670 /nfs/dbraw/zinc/41/76/70/556417670.db2.gz CDHCUOGAVADSDB-LFVRLGFBSA-N 0 0 442.585 3.820 50 30 IHEARN COCc1cc(C)nc(N=NCc2cc(OC)c(OCC#N)cc2Br)c1C#N ZINC000030738752 556502629 /nfs/dbraw/zinc/50/26/29/556502629.db2.gz UVJSCTPNUJIFLY-RMORIDSASA-N 0 0 444.289 3.528 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1cc(Cl)ccc1Cl)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015306213 556517922 /nfs/dbraw/zinc/51/79/22/556517922.db2.gz BSJGCPRSXNOXIC-WFASDCNBSA-N 0 0 437.345 3.812 50 30 IHEARN O=C(CCSc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015886934 556561598 /nfs/dbraw/zinc/56/15/98/556561598.db2.gz GROVFJINAVONEY-UHFFFAOYSA-N 0 0 437.974 3.932 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000015952670 556569136 /nfs/dbraw/zinc/56/91/36/556569136.db2.gz OEZWAYHNCIMUPY-JOCHJYFZSA-N 0 0 446.459 3.890 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 ZINC000015961979 556569371 /nfs/dbraw/zinc/56/93/71/556569371.db2.gz LKHLGOWMYMBTMJ-NRFANRHFSA-N 0 0 433.464 3.710 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000033936445 556569978 /nfs/dbraw/zinc/56/99/78/556569978.db2.gz XVEGRUSQXQAACN-LLSQANQASA-N 0 0 431.916 3.906 50 30 IHEARN CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2c(C)nn(C)c2C)c1 ZINC000032972443 556590693 /nfs/dbraw/zinc/59/06/93/556590693.db2.gz PPWQBWGHKOMQEF-UHFFFAOYSA-N 0 0 433.512 3.726 50 30 IHEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NCc2c(C)nn(C)c2C)cc(OC)c1 ZINC000032972596 556590992 /nfs/dbraw/zinc/59/09/92/556590992.db2.gz YYRAHCXEKCUNHN-UHFFFAOYSA-N 0 0 439.491 3.591 50 30 IHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1OC ZINC000003655683 556601066 /nfs/dbraw/zinc/60/10/66/556601066.db2.gz ILRMZYMOORZMHN-NRFANRHFSA-N 0 0 439.439 3.697 50 30 IHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1Cl ZINC000016742380 556636316 /nfs/dbraw/zinc/63/63/16/556636316.db2.gz UWMJDQLBFCVKBF-LJQANCHMSA-N 0 0 431.872 3.669 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000016754003 556638669 /nfs/dbraw/zinc/63/86/69/556638669.db2.gz DHAMZXGUNOHJFT-HXUWFJFHSA-N 0 0 434.473 3.693 50 30 IHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000016805765 556643676 /nfs/dbraw/zinc/64/36/76/556643676.db2.gz CHDWXSBCQMMYSW-JOCHJYFZSA-N 0 0 437.492 3.875 50 30 IHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1Cl ZINC000018322759 556689367 /nfs/dbraw/zinc/68/93/67/556689367.db2.gz LOCIOMYTTYQZRC-CYBMUJFWSA-N 0 0 426.259 3.545 50 30 biogenic IHEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1 ZINC000019633665 556833746 /nfs/dbraw/zinc/83/37/46/556833746.db2.gz SRPPPFIRPHBIAO-ZVHZXABRSA-N 0 0 441.484 3.676 50 30 IHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC1CCCC1 ZINC000019647437 556840899 /nfs/dbraw/zinc/84/08/99/556840899.db2.gz QXNYXZINQVRPFU-HZHRSRAPSA-N 0 0 448.541 3.736 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033088170 556855988 /nfs/dbraw/zinc/85/59/88/556855988.db2.gz VSLQDRHXWFWSSA-QGZVFWFLSA-N 0 0 430.489 3.977 50 30 IHEARN CCOC1(OCC)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC ZINC000019944884 556954309 /nfs/dbraw/zinc/95/43/09/556954309.db2.gz CNNIWWDRCRKZFB-VUVZNRFTSA-N 0 0 429.473 3.810 50 30 IHEARN C=CCn1c(=O)c2sccc2nc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000011270012 557015305 /nfs/dbraw/zinc/01/53/05/557015305.db2.gz FIGNSVIRRMSYCL-UHFFFAOYSA-N 0 0 436.902 3.936 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)c(Cl)c2)cc1 ZINC000046133676 557040448 /nfs/dbraw/zinc/04/04/48/557040448.db2.gz XTMSVMULRSCHAJ-UHFFFAOYSA-N 0 0 444.963 3.577 50 30 IHEARN CCc1ccccc1O[C@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@H]1c1ccc(C#N)cc1 ZINC000048235812 557046914 /nfs/dbraw/zinc/04/69/14/557046914.db2.gz NBNPIRVBEMRIHP-BJKOFHAPSA-N 0 0 433.552 3.562 50 30 IHEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)c(=O)c1=O ZINC000033272732 557052366 /nfs/dbraw/zinc/05/23/66/557052366.db2.gz CCRRMGWBBLLJOV-LJQANCHMSA-N 0 0 439.515 3.889 50 30 IHEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(OCc3nnc(-c4ccccc4)o3)cc2)c1 ZINC000033308208 557088150 /nfs/dbraw/zinc/08/81/50/557088150.db2.gz QJDFIYBDGRKPDB-UHFFFAOYSA-N 0 0 432.461 3.988 50 30 IHEARN N#Cc1ccc(C(=O)NC2CCN(C(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 ZINC000049406874 557102520 /nfs/dbraw/zinc/10/25/20/557102520.db2.gz DYEJUEHMMYMKCO-UHFFFAOYSA-N 0 0 433.899 3.636 50 30 IHEARN N#C[C@@]1([C@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000585152446 557113040 /nfs/dbraw/zinc/11/30/40/557113040.db2.gz FXQIMPSDJGMJQX-BXKMTCNYSA-N 0 0 430.464 3.546 50 30 IHEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)ccc1Cl ZINC000100874704 557197079 /nfs/dbraw/zinc/19/70/79/557197079.db2.gz UFGSFFDCJZUZCM-FXBPSFAMSA-N 0 0 442.349 3.584 50 30 IHEARN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000002868622 557303362 /nfs/dbraw/zinc/30/33/62/557303362.db2.gz JAOAJVJKNOLHTP-UHFFFAOYSA-N 0 0 439.497 3.603 50 30 IHEARN COc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc1OC ZINC000032973593 557319813 /nfs/dbraw/zinc/31/98/13/557319813.db2.gz PORSWCOBEBMMKW-UHFFFAOYSA-N 0 0 449.555 3.803 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102374821 557321254 /nfs/dbraw/zinc/32/12/54/557321254.db2.gz JKDQLKKHEZDKHW-MOBKVPTQSA-N 0 0 446.507 3.831 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000102487964 557331625 /nfs/dbraw/zinc/33/16/25/557331625.db2.gz BFDIHBPPVCXQBU-MRJHHRETSA-N 0 0 446.415 3.935 50 30 IHEARN COc1ccc(C)cc1N=C1SCCCN1C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000263631989 557339900 /nfs/dbraw/zinc/33/99/00/557339900.db2.gz GCPRCJHYKRCCMR-UHFFFAOYSA-N 0 0 437.521 3.924 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102514653 557350637 /nfs/dbraw/zinc/35/06/37/557350637.db2.gz IYLRGEJIENTFSE-YDJIHCHBSA-N 0 0 431.404 3.625 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F ZINC000102519818 557351440 /nfs/dbraw/zinc/35/14/40/557351440.db2.gz XBCFBCDXMWAPIA-QZKVPLAPSA-N 0 0 425.456 3.607 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000102596605 557357546 /nfs/dbraw/zinc/35/75/46/557357546.db2.gz NTGWHGIXQGAVCG-LFVOPCPISA-N 0 0 449.375 3.718 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N\C(=O)C2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000102555163 557358383 /nfs/dbraw/zinc/35/83/83/557358383.db2.gz HIMZMMQCWTUDBM-DBZGDUTOSA-N 0 0 442.990 3.530 50 30 IHEARN CCN(CC)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102668431 557362582 /nfs/dbraw/zinc/36/25/82/557362582.db2.gz NUYDBNSIIXYZLT-LPDJZZSPSA-N 0 0 449.642 3.715 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102644026 557363645 /nfs/dbraw/zinc/36/36/45/557363645.db2.gz APGWUQLVRKYAGT-JXQDGVRSSA-N 0 0 427.884 3.949 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000102736244 557373725 /nfs/dbraw/zinc/37/37/25/557373725.db2.gz URXFNLYFECQNJV-LFVOPCPISA-N 0 0 435.505 3.785 50 30 IHEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023816422 557375901 /nfs/dbraw/zinc/37/59/01/557375901.db2.gz YJLCXRXETIXIDV-ZDUSSCGKSA-N 0 0 437.853 3.775 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1 ZINC000102771520 557382017 /nfs/dbraw/zinc/38/20/17/557382017.db2.gz ZOHNOPOXQHYKFC-UGUUBBIDSA-N 0 0 449.532 3.780 50 30 IHEARN CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102806302 557387140 /nfs/dbraw/zinc/38/71/40/557387140.db2.gz ZZDRLHGVQSWUFI-NHFXJNLRSA-N 0 0 449.419 3.916 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102798802 557389337 /nfs/dbraw/zinc/38/93/37/557389337.db2.gz DAMLXAHREYMWCF-GHNGSUTGSA-N 0 0 430.844 3.706 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102800284 557390225 /nfs/dbraw/zinc/39/02/25/557390225.db2.gz WRHRYLDKCZSFHV-BCTIHFFESA-N 0 0 442.855 3.849 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000100447387 557403616 /nfs/dbraw/zinc/40/36/16/557403616.db2.gz OGDDSMHAIRWVBQ-MOBKVPTQSA-N 0 0 449.459 3.927 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102889183 557405033 /nfs/dbraw/zinc/40/50/33/557405033.db2.gz MMRUJKBEVRLHHZ-JBCNATCCSA-N 0 0 425.481 3.638 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102896069 557406311 /nfs/dbraw/zinc/40/63/11/557406311.db2.gz FCSDOLSIYWLXKW-MOBKVPTQSA-N 0 0 437.492 3.649 50 30 IHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1C ZINC000102877947 557407076 /nfs/dbraw/zinc/40/70/76/557407076.db2.gz AGSPWCRTHGLEGV-HOGKFDNTSA-N 0 0 439.508 3.948 50 30 IHEARN CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102882526 557408315 /nfs/dbraw/zinc/40/83/15/557408315.db2.gz FRBPRIQSTKKXLB-MRJHHRETSA-N 0 0 435.480 3.777 50 30 IHEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000103002678 557415378 /nfs/dbraw/zinc/41/53/78/557415378.db2.gz RPZFCVKTPLFZJU-YTFSRNRJSA-N 0 0 425.444 3.618 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1 ZINC000103931806 557442860 /nfs/dbraw/zinc/44/28/60/557442860.db2.gz YSRDWUMMSUQXBU-HOGKFDNTSA-N 0 0 430.460 3.726 50 30 IHEARN Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1I ZINC000001432676 562921977 /nfs/dbraw/zinc/92/19/77/562921977.db2.gz RPXZJSKNUHMEPJ-UHFFFAOYSA-N 0 0 440.310 3.555 50 30 IHEARN N#Cc1c(=O)n2c(C(=O)Nc3ccccc3)nn(-c3ccccc3)c2nc1-c1ccccc1 ZINC000000624443 562918846 /nfs/dbraw/zinc/91/88/46/562918846.db2.gz SHJVNRUZJLVVGY-UHFFFAOYSA-N 0 0 432.443 3.671 50 30 IHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1 ZINC000002223644 562926424 /nfs/dbraw/zinc/92/64/24/562926424.db2.gz QGUBTIAVPHOMPM-UHFFFAOYSA-N 0 0 430.555 3.864 50 30 IHEARN CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc(C#N)c(SC)nc2C)nc1C ZINC000003201692 562932735 /nfs/dbraw/zinc/93/27/35/562932735.db2.gz LANTWTDYHSIABX-UHFFFAOYSA-N 0 0 426.523 3.710 50 30 IHEARN COc1ccc(NC(C)=C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000004295097 562943043 /nfs/dbraw/zinc/94/30/43/562943043.db2.gz RGNGHTDLZGVFBA-QMFLXTPQSA-N 0 0 445.313 3.938 50 30 IHEARN C=CCOC[C@H](O)CN(Cc1ccc(F)cc1F)C[C@H]1CC(c2ccccc2C)=NO1 ZINC000104983572 568623939 /nfs/dbraw/zinc/62/39/39/568623939.db2.gz QFWFRZYIHYOJMR-NHCUHLMSSA-N 0 0 430.495 3.832 50 30 IHEARN CCOc1c(Br)cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc1OC ZINC000000959423 568646326 /nfs/dbraw/zinc/64/63/26/568646326.db2.gz SWHKLLHJTNXLDO-MRXNPFEDSA-N 0 0 448.321 3.501 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000000978062 568648597 /nfs/dbraw/zinc/64/85/97/568648597.db2.gz RXAPHUQBSQWGHD-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN CCOc1ccc(N(CCC#N)C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1 ZINC000031683003 568741696 /nfs/dbraw/zinc/74/16/96/568741696.db2.gz CKXZHBNYQVHWPU-UHFFFAOYSA-N 0 0 444.417 3.704 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000019137958 568745157 /nfs/dbraw/zinc/74/51/57/568745157.db2.gz WYBBNPHRUYSCJZ-JOCHJYFZSA-N 0 0 430.460 3.883 50 30 IHEARN COc1cc(OC)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000003320849 568746053 /nfs/dbraw/zinc/74/60/53/568746053.db2.gz UMFRZVSFJQVTIZ-UHFFFAOYSA-N 0 0 444.509 3.710 50 30 IHEARN C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000334158056 568750862 /nfs/dbraw/zinc/75/08/62/568750862.db2.gz LUFDBFJULSUKBP-LEXIPYQWSA-N 0 0 438.596 3.654 50 30 IHEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)NCc4ccco4)ccc3C2=O)c1OC ZINC000263584992 568758998 /nfs/dbraw/zinc/75/89/98/568758998.db2.gz CVDOJDNNTPPIRU-NHDPSOOVSA-N 0 0 435.432 3.608 50 30 biogenic IHEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)cc1 ZINC000263585949 568759252 /nfs/dbraw/zinc/75/92/52/568759252.db2.gz OCOQEXQGVFQJPQ-HDOAHBKWSA-N 0 0 427.412 3.925 50 30 biogenic IHEARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1CCc1ccc(Cl)cc1 ZINC000019199061 568791970 /nfs/dbraw/zinc/79/19/70/568791970.db2.gz WHNGXOTZCBBRNB-UHFFFAOYSA-N 0 0 438.871 3.826 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)[C@@H]3CCCN3Cc3ccccc3)n2)n[nH]c1=S ZINC000084670707 568799849 /nfs/dbraw/zinc/79/98/49/568799849.db2.gz TUKGEUGZIPKDMN-KRWDZBQOSA-N 0 0 440.598 3.777 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OCC)cc1 ZINC000014943818 568800645 /nfs/dbraw/zinc/80/06/45/568800645.db2.gz WXGQZUHJFQKJAR-REHUZNOOSA-N 0 0 433.504 3.879 50 30 IHEARN C=CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000016361447 568829573 /nfs/dbraw/zinc/82/95/73/568829573.db2.gz JQALRKJRZDRYEH-UHFFFAOYSA-N 0 0 437.525 3.946 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000001133121 568836655 /nfs/dbraw/zinc/83/66/55/568836655.db2.gz ZRYSVVJPRRJINR-UTKZUKDTSA-N 0 0 425.456 3.982 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@H](O)CC ZINC000105002680 568838734 /nfs/dbraw/zinc/83/87/34/568838734.db2.gz YBRISFZQVQCDHA-UYAOXDASSA-N 0 0 444.597 3.520 50 30 IHEARN CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(Cl)c2C)NCc2cccnc2)cc1 ZINC000015828079 568841009 /nfs/dbraw/zinc/84/10/09/568841009.db2.gz HKZDZBSIGVGZCL-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN C=C1[C@@H](OCOC)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3[C@@H]3[C@@]4(CO4)C(=O)C[C@H](C[C@H]12)C3(C)C ZINC000071786591 568843572 /nfs/dbraw/zinc/84/35/72/568843572.db2.gz AAYILNOIKRASKH-IWOCTFIFSA-N 0 0 434.573 3.872 50 30 IHEARN Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](OS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000101921063 568843694 /nfs/dbraw/zinc/84/36/94/568843694.db2.gz SXWIMWVSNNGQEJ-KDURUIRLSA-N 0 0 438.567 3.973 50 30 IHEARN C#Cc1cccc(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000023009766 568859270 /nfs/dbraw/zinc/85/92/70/568859270.db2.gz RWUIJDNOAWVXQJ-UHFFFAOYSA-N 0 0 431.473 3.775 50 30 IHEARN C=CCn1c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)nnc1-c1ccco1 ZINC000029550856 568865388 /nfs/dbraw/zinc/86/53/88/568865388.db2.gz NCNDBMBRXZCLQP-UHFFFAOYSA-N 0 0 434.525 3.661 50 30 IHEARN O=C([O-])COc1ccccc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239184836 568910747 /nfs/dbraw/zinc/91/07/47/568910747.db2.gz RBNPBCKKOTUXGL-UHFFFAOYSA-N 0 0 427.504 3.872 50 30 IHEARN COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)ccc1OCC#N ZINC000016767770 569161519 /nfs/dbraw/zinc/16/15/19/569161519.db2.gz YABRVLNQTVSKHJ-FLUIGGAXSA-N 0 0 432.835 3.974 50 30 IHEARN CCN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(C#N)c(Cl)c1 ZINC000089969435 569169436 /nfs/dbraw/zinc/16/94/36/569169436.db2.gz QCFXHRXJECFZGK-UHFFFAOYSA-N 0 0 426.325 3.539 50 30 IHEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3c(F)cccc3Cl)CC(=O)N21 ZINC000002098090 569179428 /nfs/dbraw/zinc/17/94/28/569179428.db2.gz GWPMRMOSZQDYGC-PBWVZGNXSA-N 0 0 438.890 3.825 50 30 biogenic IHEARN O=C1CN(/N=C/c2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccccc3)N12 ZINC000002104144 569180247 /nfs/dbraw/zinc/18/02/47/569180247.db2.gz RPTRLRALCMUVPZ-QNWUODSUSA-N 0 0 434.499 3.887 50 30 biogenic IHEARN O=C1CN(/N=C/c2cccc(Cl)c2Cl)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002149220 569187107 /nfs/dbraw/zinc/18/71/07/569187107.db2.gz HIQWRICCCFROSH-KXDWNBDISA-N 0 0 427.291 3.604 50 30 biogenic IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1C ZINC000252670459 569209905 /nfs/dbraw/zinc/20/99/05/569209905.db2.gz KQJWKSBBPIFBQB-UHFFFAOYSA-N 0 0 425.492 3.761 50 30 IHEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc21 ZINC000002246012 569214432 /nfs/dbraw/zinc/21/44/32/569214432.db2.gz GMGCGULDVOUAPG-MZJWZYIUSA-N 0 0 446.511 3.770 50 30 IHEARN C=CCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000009203240 569215007 /nfs/dbraw/zinc/21/50/07/569215007.db2.gz ZKWULSUMHDFNJK-UHFFFAOYSA-N 0 0 434.564 3.715 50 30 IHEARN COc1ccc(/C=N/n2c(C)nc3c4cc(Br)ccc4[nH]c3c2=O)cc1OC ZINC000002270531 569217091 /nfs/dbraw/zinc/21/70/91/569217091.db2.gz IWLSWTHEGOFWOL-LSHDLFTRSA-N 0 0 441.285 3.848 50 30 IHEARN C/C(=N\[O-])[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253501868 569283499 /nfs/dbraw/zinc/28/34/99/569283499.db2.gz GVQQNLKRJFAPTL-TYHUSQPNSA-O 0 0 425.593 3.814 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H]3C=C(C)c4cc(C)ccc4N3[C@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000253529943 569283793 /nfs/dbraw/zinc/28/37/93/569283793.db2.gz ZJOZCNSKFUTVCG-SBFWRKJZSA-N 0 0 442.515 3.648 50 30 IHEARN COc1cc(C=NNc2nnc(C)c(=O)[n-]2)cc(Br)c1OCc1ccccc1 ZINC000253534242 569284060 /nfs/dbraw/zinc/28/40/60/569284060.db2.gz WSFAGXMIOLKLHN-UHFFFAOYSA-N 0 0 444.289 3.682 50 30 IHEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccccc3Br)nn2c1=O ZINC000002356472 569286026 /nfs/dbraw/zinc/28/60/26/569286026.db2.gz QGGMMGSXOQKPHK-ATVHPVEESA-N 0 0 440.322 3.693 50 30 IHEARN CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C(F)(F)F)c1 ZINC000008637027 569290078 /nfs/dbraw/zinc/29/00/78/569290078.db2.gz BCVHUVNMJRSCCK-UHFFFAOYSA-N 0 0 435.402 3.564 50 30 IHEARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000019229830 569316574 /nfs/dbraw/zinc/31/65/74/569316574.db2.gz JVPKFYNULWBBJR-UHFFFAOYSA-N 0 0 444.369 3.937 50 30 IHEARN CC[C@@H](C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCO[C@@H](CC)C1 ZINC000328590013 569316821 /nfs/dbraw/zinc/31/68/21/569316821.db2.gz VPIQEBVMGWMQTF-PMACEKPBSA-N 0 0 437.606 3.647 50 30 IHEARN Cc1ccc2nc(-c3ccc(NC(=O)Cn4nc(C)c(C)c(C#N)c4=O)cc3)sc2c1 ZINC000019354982 569318848 /nfs/dbraw/zinc/31/88/48/569318848.db2.gz NJSKGXKZTNSLSP-UHFFFAOYSA-N 0 0 429.505 3.956 50 30 IHEARN N#Cc1cccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc43)CC2)c1 ZINC000019834608 569330175 /nfs/dbraw/zinc/33/01/75/569330175.db2.gz PEAVUSBMPJEWJY-UHFFFAOYSA-N 0 0 446.454 3.636 50 30 IHEARN CCCCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c2c1N ZINC000019904873 569331793 /nfs/dbraw/zinc/33/17/93/569331793.db2.gz OMIFREFKSCRPOM-UHFFFAOYSA-N 0 0 426.498 3.973 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccco1 ZINC000019900937 569331814 /nfs/dbraw/zinc/33/18/14/569331814.db2.gz WOGPRTRSXHKFGJ-UHFFFAOYSA-N 0 0 428.429 3.749 50 30 IHEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(/C=N\CCO)c4ccccc4C3c3ccccc32)cc1 ZINC000019938700 569332161 /nfs/dbraw/zinc/33/21/61/569332161.db2.gz PXYJASOTVKPJHJ-LRPQOEJCSA-N 0 0 436.511 3.609 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl ZINC000020082529 569333843 /nfs/dbraw/zinc/33/38/43/569333843.db2.gz YFSKVUYXKBWBGI-IBGZPJMESA-N 0 0 446.956 3.702 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1F ZINC000020309364 569359577 /nfs/dbraw/zinc/35/95/77/569359577.db2.gz ZEUALHBEVUVLNB-NRFANRHFSA-N 0 0 434.467 3.824 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1cc(Cl)ccc1OC)C2 ZINC000096309630 569392298 /nfs/dbraw/zinc/39/22/98/569392298.db2.gz FWNZGSJOTIFOHV-HSZRJFAPSA-N 0 0 442.947 3.906 50 30 biogenic IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1 ZINC000230001147 569417110 /nfs/dbraw/zinc/41/71/10/569417110.db2.gz PRXFMTTUJTWQJI-AABGKKOBSA-N 0 0 434.423 3.515 50 30 IHEARN COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c1 ZINC000230034725 569418230 /nfs/dbraw/zinc/41/82/30/569418230.db2.gz HKOMONGSAWTIIM-YTFSRNRJSA-N 0 0 425.444 3.618 50 30 IHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)cc1 ZINC000029169206 569428478 /nfs/dbraw/zinc/42/84/78/569428478.db2.gz LGDWRLKDRFUZII-UHFFFAOYSA-N 0 0 443.550 3.844 50 30 IHEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCCN1C(=O)c2ccccc2C1=O ZINC000003286354 569444115 /nfs/dbraw/zinc/44/41/15/569444115.db2.gz BDOHMAKTIAUIRN-UHFFFAOYSA-N 0 0 448.548 3.994 50 30 IHEARN COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)ccc1OCC#N ZINC000003359578 569447798 /nfs/dbraw/zinc/44/77/98/569447798.db2.gz CRUZRAMPZJAACQ-YCRREMRBSA-N 0 0 434.233 3.854 50 30 IHEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000003370067 569448330 /nfs/dbraw/zinc/44/83/30/569448330.db2.gz RJFFWLFVFQFHMS-UHFFFAOYSA-N 0 0 429.885 3.695 50 30 IHEARN COC[C@H](C)n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O ZINC000003403259 569449823 /nfs/dbraw/zinc/44/98/23/569449823.db2.gz CIXIIAQZHUAIPT-ZDUSSCGKSA-N 0 0 442.928 3.860 50 30 IHEARN COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)n(C)c2c1 ZINC000217665045 569451187 /nfs/dbraw/zinc/45/11/87/569451187.db2.gz QUTMNYSZNJEUCR-MRXNPFEDSA-N 0 0 431.444 3.857 50 30 biogenic IHEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000003491432 569452600 /nfs/dbraw/zinc/45/26/00/569452600.db2.gz GDQLFLCAAXJKJW-UHFFFAOYSA-N 0 0 436.541 3.635 50 30 IHEARN COc1cc2c(cc1OC)C1=CC(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)N1CC2 ZINC000004084366 569458816 /nfs/dbraw/zinc/45/88/16/569458816.db2.gz XTWOQEJDTAFRFV-SFHVURJKSA-N 0 0 425.481 3.643 50 30 biogenic IHEARN COC(=O)c1c2c(sc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)CCCCC2 ZINC000059253586 569460615 /nfs/dbraw/zinc/46/06/15/569460615.db2.gz UGUQZQBXCSDDHB-UHFFFAOYSA-N 0 0 427.526 3.552 50 30 IHEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000038653240 569465714 /nfs/dbraw/zinc/46/57/14/569465714.db2.gz HCPNZQLUUXTAIX-UHFFFAOYSA-N 0 0 432.455 3.872 50 30 IHEARN C=CCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1-c1cccc(C)c1 ZINC000008777763 569475454 /nfs/dbraw/zinc/47/54/54/569475454.db2.gz DRESABFAGQSKSY-UHFFFAOYSA-N 0 0 446.536 3.828 50 30 IHEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnc(C3CC3)n2C)c1C#N ZINC000008901578 569484340 /nfs/dbraw/zinc/48/43/40/569484340.db2.gz APYDDQLTXXDOSH-UHFFFAOYSA-N 0 0 426.571 3.823 50 30 IHEARN CSCC[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)c2ccccc2C1=O ZINC000008970323 569492016 /nfs/dbraw/zinc/49/20/16/569492016.db2.gz QIFKXTLXLGJDKT-QGZVFWFLSA-N 0 0 439.562 3.855 50 30 IHEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1c(Cl)cccc1Cl)C2=O ZINC000009034119 569497287 /nfs/dbraw/zinc/49/72/87/569497287.db2.gz WFYFXKPWAOXJDA-JRASGKOJSA-N 0 0 441.318 3.951 50 30 biogenic IHEARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000009036211 569497323 /nfs/dbraw/zinc/49/73/23/569497323.db2.gz IBSHIRMRZBWCHY-FGEXJBCWSA-N 0 0 438.439 3.653 50 30 IHEARN Cc1oc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040267660 569497489 /nfs/dbraw/zinc/49/74/89/569497489.db2.gz NSXKYBCZTKVXMS-UHFFFAOYSA-N 0 0 426.498 3.536 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5ccncc5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000009044747 569498024 /nfs/dbraw/zinc/49/80/24/569498024.db2.gz LGQRMASKZLFQDJ-FQEVSTJZSA-N 0 0 443.463 3.591 50 30 IHEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc(OC)c1OC ZINC000040286245 569498150 /nfs/dbraw/zinc/49/81/50/569498150.db2.gz JTGZBVSZTOEQPV-NRFANRHFSA-N 0 0 445.479 3.708 50 30 IHEARN CCOC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1 ZINC000009190604 569510565 /nfs/dbraw/zinc/51/05/65/569510565.db2.gz IMPPUGHQJMLEBQ-HMMYKYKNSA-N 0 0 447.318 3.506 50 30 IHEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000009192384 569510738 /nfs/dbraw/zinc/51/07/38/569510738.db2.gz RJBLNDDUWYPSEN-HLPJKERBSA-N 0 0 449.510 3.941 50 30 IHEARN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000009192383 569510797 /nfs/dbraw/zinc/51/07/97/569510797.db2.gz RJBLNDDUWYPSEN-YKKMPQLRSA-N 0 0 449.510 3.941 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009243566 569514961 /nfs/dbraw/zinc/51/49/61/569514961.db2.gz DJZKXPWZFKUFPM-WNSKOXEYSA-N 0 0 442.471 3.889 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccc2c(c1)OCO2 ZINC000009290067 569519717 /nfs/dbraw/zinc/51/97/17/569519717.db2.gz ZERSFQSKLPHTED-UHFFFAOYSA-N 0 0 438.509 3.908 50 30 IHEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309691 569521648 /nfs/dbraw/zinc/52/16/48/569521648.db2.gz TYQITRANSBZZRH-CQABLMBNSA-N 0 0 440.896 3.760 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1 ZINC000009312483 569521849 /nfs/dbraw/zinc/52/18/49/569521849.db2.gz MOZFYRFSTQSUJK-IVZQSRNASA-N 0 0 437.492 3.633 50 30 biogenic IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F ZINC000009353997 569525023 /nfs/dbraw/zinc/52/50/23/569525023.db2.gz DWJKGFCGWQYZLY-SZNDQCEHSA-N 0 0 425.456 3.764 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000009380370 569527855 /nfs/dbraw/zinc/52/78/55/569527855.db2.gz FJVMUJPTPLWSEP-LIRRHRJNSA-N 0 0 429.494 3.523 50 30 IHEARN CCOC(=O)C(Sc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N)=C(C)O ZINC000009420363 569532675 /nfs/dbraw/zinc/53/26/75/569532675.db2.gz XAOWGYDASOUFGS-AWEZNQCLSA-N 0 0 442.440 3.877 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009451223 569536398 /nfs/dbraw/zinc/53/63/98/569536398.db2.gz SMDMXUJVZPSMEZ-IOGQSSPCSA-N 0 0 434.970 3.574 50 30 IHEARN CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S ZINC000009462081 569537189 /nfs/dbraw/zinc/53/71/89/569537189.db2.gz VGFBKXAMTCMZSA-AQTBWJFISA-N 0 0 444.626 3.947 50 30 IHEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc4ccccc43)cc2C1=O ZINC000009702002 569561291 /nfs/dbraw/zinc/56/12/91/569561291.db2.gz LUUVUURJIOHLJW-HNNXBMFYSA-N 0 0 428.444 3.806 50 30 IHEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000009953318 569574675 /nfs/dbraw/zinc/57/46/75/569574675.db2.gz VOYNCIPTERMXNQ-QFIPXVFZSA-N 0 0 440.546 3.973 50 30 IHEARN CC(C)c1nc(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)c(C#N)c2c1CCC2 ZINC000009130629 132305935 /nfs/dbraw/zinc/30/59/35/132305935.db2.gz HYMJCJLMTQMDPK-UHFFFAOYSA-N 0 0 437.975 3.979 50 30 IHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccnc3)c2ncn1CCc1ccccc1 ZINC000002405734 518203350 /nfs/dbraw/zinc/20/33/50/518203350.db2.gz RARZQZSLEOGGIL-MUFRIFMGSA-N 0 0 445.486 3.814 50 30 IHEARN C#CCNC(=O)c1ccccc1NC(=O)c1cc(Br)c(Br)s1 ZINC000058312864 518286534 /nfs/dbraw/zinc/28/65/34/518286534.db2.gz TVSDMOSGXQXWHE-UHFFFAOYSA-N 0 0 442.132 3.888 50 30 IHEARN C#CCOC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000036207622 518308249 /nfs/dbraw/zinc/30/82/49/518308249.db2.gz BMFLHZKZOFLPQN-LJQANCHMSA-N 0 0 439.581 3.510 50 30 IHEARN C#CCOc1c(Cl)cc(CN[C@@H](c2nccn2C)c2ccccc2OC)cc1OC ZINC000072280293 518317162 /nfs/dbraw/zinc/31/71/62/518317162.db2.gz HVJNSXTXMKNPJC-OAQYLSRUSA-N 0 0 425.916 3.982 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc1 ZINC000046016895 518329194 /nfs/dbraw/zinc/32/91/94/518329194.db2.gz CCKPXXCTJAGYNM-LJQANCHMSA-N 0 0 431.517 3.559 50 30 IHEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100875297 518342695 /nfs/dbraw/zinc/34/26/95/518342695.db2.gz AWGGUVCFBLDPEQ-XDOYNYLZSA-N 0 0 439.290 3.946 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(NC(C)=O)cc3)c(=O)oc2c1 ZINC000009183961 518615244 /nfs/dbraw/zinc/61/52/44/518615244.db2.gz GXDNMFMPZQACOF-UHFFFAOYSA-N 0 0 434.492 3.874 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4cccnc4)cc3)c(=O)c2c1 ZINC000020714326 518617636 /nfs/dbraw/zinc/61/76/36/518617636.db2.gz UKSMUNPHTHUQJV-UHFFFAOYSA-N 0 0 440.503 3.974 50 30 IHEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 ZINC000009723177 518647280 /nfs/dbraw/zinc/64/72/80/518647280.db2.gz GTQPOSUVZCEXFF-UHFFFAOYSA-N 0 0 433.599 3.732 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1nc2ccccc2s1 ZINC000032772688 518731916 /nfs/dbraw/zinc/73/19/16/518731916.db2.gz TVMVEOYPCFWFAH-IQMFZBJNSA-N 0 0 440.569 3.952 50 30 IHEARN C=CCN(C(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1nc2c(s1)CCCC2 ZINC000020008663 518738507 /nfs/dbraw/zinc/73/85/07/518738507.db2.gz QLMFUQGAMIUYKQ-AWEZNQCLSA-N 0 0 431.583 3.565 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](O)CC ZINC000036309357 518752717 /nfs/dbraw/zinc/75/27/17/518752717.db2.gz YBRISFZQVQCDHA-ICSRJNTNSA-N 0 0 444.597 3.520 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000001004104 518773300 /nfs/dbraw/zinc/77/33/00/518773300.db2.gz VRVGFTVNGHLKSH-UHFFFAOYSA-N 0 0 449.985 3.830 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=O)C1CC1 ZINC000036040255 518793117 /nfs/dbraw/zinc/79/31/17/518793117.db2.gz MOJBYCUTBWWABZ-UHFFFAOYSA-N 0 0 449.576 3.830 50 30 IHEARN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000006144717 518826800 /nfs/dbraw/zinc/82/68/00/518826800.db2.gz VONQXQIQEGLANZ-LRXSNBMBSA-N 0 0 427.551 3.600 50 30 IHEARN C=CCN1C2=C(C(=O)N(Cc3ccccn3)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035203026 518856187 /nfs/dbraw/zinc/85/61/87/518856187.db2.gz CQRRAZKSJVUVGE-LJQANCHMSA-N 0 0 428.414 3.649 50 30 IHEARN C=CCNC(=O)N1CCS[C@]12c1cc(C)ccc1N(Cc1ccc(F)c(F)c1)C2=O ZINC000036163833 518904749 /nfs/dbraw/zinc/90/47/49/518904749.db2.gz MRYHMPOJADWKAK-QFIPXVFZSA-N 0 0 429.492 3.917 50 30 IHEARN C=CCNC(=O)N1CCS[C@@]12c1cc(C)ccc1N(Cc1c(F)cccc1F)C2=O ZINC000036163692 518905230 /nfs/dbraw/zinc/90/52/30/518905230.db2.gz OWQOZGISVMPLKI-JOCHJYFZSA-N 0 0 429.492 3.917 50 30 IHEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1OC ZINC000012419314 519048250 /nfs/dbraw/zinc/04/82/50/519048250.db2.gz DCARVGRKSAJUEY-QGZVFWFLSA-N 0 0 433.464 3.708 50 30 IHEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 ZINC000065363226 519072192 /nfs/dbraw/zinc/07/21/92/519072192.db2.gz DLEXIBIHNCVDNP-IBGZPJMESA-N 0 0 444.539 4.000 50 30 IHEARN C=CCc1ccc(OCC(=O)N2CC[C@@H]3[C@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 ZINC000241316680 519134128 /nfs/dbraw/zinc/13/41/28/519134128.db2.gz LTZJIRNGIBQJIY-RTBURBONSA-N 0 0 430.545 3.660 50 30 IHEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCCN1C(=O)c2ccccc2C1=O ZINC000032945288 519154827 /nfs/dbraw/zinc/15/48/27/519154827.db2.gz FQFYJOHOLGRWRM-UHFFFAOYSA-N 0 0 437.546 3.910 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2c(F)cccc2F)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037279816 519156930 /nfs/dbraw/zinc/15/69/30/519156930.db2.gz PXSFRJYDXTUSQZ-UHFFFAOYSA-N 0 0 436.462 3.985 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)c3cncc(Br)c3)n2)n[nH]c1=S ZINC000012890825 519194039 /nfs/dbraw/zinc/19/40/39/519194039.db2.gz KECANOYUCQEHMW-UHFFFAOYSA-N 0 0 437.348 3.584 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2nc(N(CC)CC)sc2c1=O ZINC000065320059 519215921 /nfs/dbraw/zinc/21/59/21/519215921.db2.gz RYNKCDGFDBKDOC-UHFFFAOYSA-N 0 0 443.598 3.924 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(OC)cc1 ZINC000009307576 519219590 /nfs/dbraw/zinc/21/95/90/519219590.db2.gz XORDGWHGLNFTFM-UHFFFAOYSA-N 0 0 440.525 3.888 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccnn2Cc2ccccc2Cl)nnc1C1CC1 ZINC000012902889 519225811 /nfs/dbraw/zinc/22/58/11/519225811.db2.gz LQXXPHDAKARLSX-UHFFFAOYSA-N 0 0 428.949 3.971 50 30 IHEARN C=CCn1c(SCC(N)=O)nnc1-c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 ZINC000017173046 519233365 /nfs/dbraw/zinc/23/33/65/519233365.db2.gz JKISKJNFOHGBED-UHFFFAOYSA-N 0 0 442.548 3.660 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(CC)cc2)c1C ZINC000064813511 519271191 /nfs/dbraw/zinc/27/11/91/519271191.db2.gz RIAKKKLHJXCKCN-UHFFFAOYSA-N 0 0 427.508 3.796 50 30 IHEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2Cl)C2=C1C(=O)CC(C)(C)C2 ZINC000013554393 519701635 /nfs/dbraw/zinc/70/16/35/519701635.db2.gz XVYIHISYEGLCAS-IBGZPJMESA-N 0 0 428.838 3.763 50 30 IHEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1 ZINC000011914458 519762105 /nfs/dbraw/zinc/76/21/05/519762105.db2.gz BCAJUWVGHZEQJT-NRFANRHFSA-N 0 0 427.472 3.821 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC ZINC000101284519 520040066 /nfs/dbraw/zinc/04/00/66/520040066.db2.gz DTKKJEZMZAGFFP-HXUWFJFHSA-N 0 0 429.521 3.883 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000020561389 520211097 /nfs/dbraw/zinc/21/10/97/520211097.db2.gz NAMNWSRSYWTPFU-OEPMTFCVSA-N 0 0 431.916 3.906 50 30 IHEARN CCOC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000009075390 520396335 /nfs/dbraw/zinc/39/63/35/520396335.db2.gz AYIGIQVRKPUTQF-LYBHJNIJSA-N 0 0 425.514 3.880 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000035880491 520502880 /nfs/dbraw/zinc/50/28/80/520502880.db2.gz KJGLYLYLQUUUHQ-QOJFYFMMSA-N 0 0 435.879 3.655 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000000809882 520504998 /nfs/dbraw/zinc/50/49/98/520504998.db2.gz OFZVJVBMJZGWJN-LJQANCHMSA-N 0 0 435.476 3.844 50 30 IHEARN CC1(C)Cc2c3c(nc(N4CCOCC4)c2CO1)sc1c3ncnc1SCCC#N ZINC000022525043 520579550 /nfs/dbraw/zinc/57/95/50/520579550.db2.gz OZUILLYWTMTLCN-UHFFFAOYSA-N 0 0 441.582 3.933 50 30 IHEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2OC)cc1 ZINC000004327453 520873634 /nfs/dbraw/zinc/87/36/34/520873634.db2.gz VICOJZCOJFLYDA-BUVRLJJBSA-N 0 0 429.542 3.911 50 30 IHEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)CC1 ZINC000012421255 521030555 /nfs/dbraw/zinc/03/05/55/521030555.db2.gz FBOMTSIXYLIYTA-UHFFFAOYSA-N 0 0 437.525 3.641 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001477121 521238286 /nfs/dbraw/zinc/23/82/86/521238286.db2.gz JLICEOPSGUJLDU-OAQYLSRUSA-N 0 0 434.448 3.860 50 30 IHEARN CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000000902898 521240933 /nfs/dbraw/zinc/24/09/33/521240933.db2.gz GBISHWOJLFUBCR-JOCHJYFZSA-N 0 0 425.481 3.630 50 30 IHEARN CCCCn1c(CSc2nc(C)c(C)c(C)c2C#N)nc2cc(S(N)(=O)=O)ccc21 ZINC000021410211 521363196 /nfs/dbraw/zinc/36/31/96/521363196.db2.gz FQNTXPHRIKSCFZ-UHFFFAOYSA-N 0 0 443.598 3.968 50 30 IHEARN COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1Cl ZINC000000657663 521989358 /nfs/dbraw/zinc/98/93/58/521989358.db2.gz YZHFKYKZHVETEP-DNTJNYDQSA-N 0 0 428.739 3.857 50 30 IHEARN COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1 ZINC000009585357 522254200 /nfs/dbraw/zinc/25/42/00/522254200.db2.gz XNJVFBXBWGYOTN-GXDHUFHOSA-N 0 0 439.489 3.880 50 30 IHEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3)C2)cc(OC)c1OC ZINC000018190792 522922569 /nfs/dbraw/zinc/92/25/69/522922569.db2.gz XEAWTGAOONSKNR-NYHFZMIOSA-N 0 0 432.480 3.720 50 30 IHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC ZINC000009559893 522924972 /nfs/dbraw/zinc/92/49/72/522924972.db2.gz HPTXIZFVIGWJBU-YOEHRIQHSA-N 0 0 425.456 3.856 50 30 IHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc(OC)c1OC ZINC000013568509 522956035 /nfs/dbraw/zinc/95/60/35/522956035.db2.gz GFFFOCPGMKUVHI-CJNGLKHVSA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc5oc(=O)ccc5c4)CC3=O)n2)cc1 ZINC000009422531 523161657 /nfs/dbraw/zinc/16/16/57/523161657.db2.gz GYNWOWCQXPBZNR-UHFFFAOYSA-N 0 0 431.473 3.642 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1 ZINC000009312482 523282047 /nfs/dbraw/zinc/28/20/47/523282047.db2.gz MOZFYRFSTQSUJK-NYHFZMIOSA-N 0 0 437.492 3.633 50 30 biogenic IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F ZINC000009354001 523282409 /nfs/dbraw/zinc/28/24/09/523282409.db2.gz DWJKGFCGWQYZLY-SPLOXXLWSA-N 0 0 425.456 3.764 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1 ZINC000013624356 523453523 /nfs/dbraw/zinc/45/35/23/523453523.db2.gz AKGVCFBYCCAILY-YSURURNPSA-N 0 0 433.497 3.701 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)c(C)c1 ZINC000017146399 523563569 /nfs/dbraw/zinc/56/35/69/523563569.db2.gz PQPQWUGHMPSJPN-JOCHJYFZSA-N 0 0 430.460 3.883 50 30 biogenic IHEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1OC ZINC000012418257 523652515 /nfs/dbraw/zinc/65/25/15/523652515.db2.gz DUXZOOILUKSLGD-UHFFFAOYSA-N 0 0 432.480 3.501 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973797 523816908 /nfs/dbraw/zinc/81/69/08/523816908.db2.gz WZQYXSADCLSHJZ-UHFFFAOYSA-N 0 0 437.519 3.934 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000035898378 524007704 /nfs/dbraw/zinc/00/77/04/524007704.db2.gz YDPREGGQZUTJRB-DHXFQYHUSA-N 0 0 441.524 3.650 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000035079473 524007843 /nfs/dbraw/zinc/00/78/43/524007843.db2.gz OKVQXVAYKDDNCZ-NGVQZCTJSA-N 0 0 429.488 3.780 50 30 IHEARN CCc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)coc2c1 ZINC000035326066 524058262 /nfs/dbraw/zinc/05/82/62/524058262.db2.gz RSJQNNUHSDEXAR-UHFFFAOYSA-N 0 0 425.510 3.647 50 30 IHEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)C1 ZINC000012421285 524102020 /nfs/dbraw/zinc/10/20/20/524102020.db2.gz PHVOIMOZEVADAB-INIZCTEOSA-N 0 0 437.525 3.641 50 30 IHEARN Cc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1 ZINC000012527819 524244396 /nfs/dbraw/zinc/24/43/96/524244396.db2.gz VBHWRSGTJDXGFU-HNNXBMFYSA-N 0 0 428.583 3.742 50 30 IHEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012567555 524287540 /nfs/dbraw/zinc/28/75/40/524287540.db2.gz BTEBKTDXIFBRQV-AWEZNQCLSA-N 0 0 435.553 3.584 50 30 IHEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)CC2)cc1 ZINC000049574696 525114724 /nfs/dbraw/zinc/11/47/24/525114724.db2.gz SXJJYCHRRXJGOO-OAQYLSRUSA-N 0 0 446.463 3.886 50 30 IHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000013568667 525403416 /nfs/dbraw/zinc/40/34/16/525403416.db2.gz ITYMFLYXARBMID-MAUKXSAKSA-N 0 0 437.492 3.725 50 30 IHEARN C[C@@H]1C[C@H]1c1ccc(CN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C2CC2)o1 ZINC000095462331 525507170 /nfs/dbraw/zinc/50/71/70/525507170.db2.gz OMMZUHYGOOXRQN-UIFIKXQLSA-N 0 0 438.597 3.838 50 30 IHEARN COc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1OC ZINC000012527411 525837689 /nfs/dbraw/zinc/83/76/89/525837689.db2.gz MIZWZMNQPCAIJP-UHFFFAOYSA-N 0 0 433.464 3.779 50 30 IHEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1nc2ccccc2c(=O)[nH]1 ZINC000012567554 526174782 /nfs/dbraw/zinc/17/47/82/526174782.db2.gz BTEBKTDXIFBRQV-CQSZACIVSA-N 0 0 435.553 3.584 50 30 IHEARN COc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000013686127 526199107 /nfs/dbraw/zinc/19/91/07/526199107.db2.gz XSSKXJDHFLHRAH-FQIOEHTJSA-N 0 0 430.917 3.689 50 30 IHEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(C/C=C/c4ccccc4)CC3)c2c1 ZINC000040283382 526474770 /nfs/dbraw/zinc/47/47/70/526474770.db2.gz MDXQGPSGDWOEOD-PTGVWUEVSA-N 0 0 430.508 3.527 50 30 IHEARN N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000012796814 526482427 /nfs/dbraw/zinc/48/24/27/526482427.db2.gz NFDCHZAXQMMKNU-UHFFFAOYSA-N 0 0 425.554 3.889 50 30 IHEARN N#C[C@@H](C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl ZINC000059369228 526493472 /nfs/dbraw/zinc/49/34/72/526493472.db2.gz IGQDRKNHBCKABB-LLVKDONJSA-N 0 0 436.737 3.733 50 30 IHEARN O=C1/C(=C/c2ccc(O)c(Cl)c2)CS(=O)(=O)C/C1=C\c1ccc(O)c(Cl)c1 ZINC000096035408 526941199 /nfs/dbraw/zinc/94/11/99/526941199.db2.gz BXXSCFHSWMVOPX-ACFHMISVSA-N 0 0 425.289 3.869 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102856454 526955233 /nfs/dbraw/zinc/95/52/33/526955233.db2.gz MFZSXZMDUVZJET-BCHZJAEDSA-N 0 0 442.855 3.849 50 30 IHEARN O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 ZINC000012195174 527112032 /nfs/dbraw/zinc/11/20/32/527112032.db2.gz VUOJDCNYMSEPHU-VOSQQLOXSA-N 0 0 435.465 3.660 50 30 IHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(Br)o1 ZINC000030679117 527252298 /nfs/dbraw/zinc/25/22/98/527252298.db2.gz ZNOHZUCRZDEWSB-UHFFFAOYSA-N 0 0 440.319 3.545 50 30 IHEARN O=c1cc(NN2C(=O)C[C@H](c3cccc(F)c3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376901 527482555 /nfs/dbraw/zinc/48/25/55/527482555.db2.gz BBXQMHJZOBJHSP-GOSISDBHSA-N 0 0 444.466 3.926 50 30 IHEARN O=C(NCC#Cc1ccccn1)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000095429405 527546514 /nfs/dbraw/zinc/54/65/14/527546514.db2.gz SJEWUBACWRTTRD-UHFFFAOYSA-N 0 0 427.548 3.696 50 30 IHEARN O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCO2 ZINC000020767312 527587353 /nfs/dbraw/zinc/58/73/53/527587353.db2.gz JNVKKKTVQZDKLO-UHFFFAOYSA-N 0 0 444.919 3.605 50 30 IHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)c(F)c1)Nc1cccc(F)c1 ZINC000032973743 527622852 /nfs/dbraw/zinc/62/28/52/527622852.db2.gz XHEPOOZBWXUQJD-UHFFFAOYSA-N 0 0 429.446 3.895 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(C)c1)Nc1ccc2c(c1)OCCO2 ZINC000032972412 527628994 /nfs/dbraw/zinc/62/89/94/527628994.db2.gz ISKLHHAFBWOKAU-UHFFFAOYSA-N 0 0 447.539 3.823 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1 ZINC000009451628 527661621 /nfs/dbraw/zinc/66/16/21/527661621.db2.gz JWRXGQLYYRVUMQ-NMQZXRHPSA-N 0 0 426.991 3.517 50 30 IHEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C#N ZINC000006428957 536704273 /nfs/dbraw/zinc/70/42/73/536704273.db2.gz UTGDTJXJJKJSCL-UHFFFAOYSA-N 0 0 446.960 3.629 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000781178 555555032 /nfs/dbraw/zinc/55/50/32/555555032.db2.gz YJTDCEOBSOFYCN-NRFANRHFSA-N 0 0 427.497 3.788 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000808928 555560256 /nfs/dbraw/zinc/56/02/56/555560256.db2.gz HJIIOBASMSTLIN-KRWDZBQOSA-N 0 0 427.497 3.742 50 30 IHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(C)cc1 ZINC000000979592 555592811 /nfs/dbraw/zinc/59/28/11/555592811.db2.gz NCLMMYWRHPOENB-LFVJCYFKSA-N 0 0 438.505 3.925 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001204505 555680042 /nfs/dbraw/zinc/68/00/42/555680042.db2.gz KIHHDVCNOLZXOE-MZNJEOGPSA-N 0 0 449.503 3.944 50 30 IHEARN C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000009957472 555690581 /nfs/dbraw/zinc/69/05/81/555690581.db2.gz GKBYGBJTAPUSJE-HNNXBMFYSA-N 0 0 449.960 3.997 50 30 IHEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)cc1OC ZINC000001413349 555694697 /nfs/dbraw/zinc/69/46/97/555694697.db2.gz WELWJJOYEVOSDM-NRFANRHFSA-N 0 0 434.448 3.513 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000001477120 555701506 /nfs/dbraw/zinc/70/15/06/555701506.db2.gz JLICEOPSGUJLDU-NRFANRHFSA-N 0 0 434.448 3.860 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000002055353 555730569 /nfs/dbraw/zinc/73/05/69/555730569.db2.gz WQILFRMTUYSTSJ-NRFANRHFSA-N 0 0 443.540 3.888 50 30 IHEARN C=CCn1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1 ZINC000034692746 555805299 /nfs/dbraw/zinc/80/52/99/555805299.db2.gz DROZDKGPIHWNFU-UHFFFAOYSA-N 0 0 430.508 3.737 50 30 IHEARN N#CCNC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F ZINC000002756497 555811146 /nfs/dbraw/zinc/81/11/46/555811146.db2.gz CXFLCXKADUUTPN-QWRGUYRKSA-N 0 0 428.212 3.559 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 ZINC000002774771 555817176 /nfs/dbraw/zinc/81/71/76/555817176.db2.gz YPMQABYHJAQIBO-DVECYGJZSA-N 0 0 433.504 3.943 50 30 IHEARN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCCOc1ccc(C)c(C)c1 ZINC000002957985 555867012 /nfs/dbraw/zinc/86/70/12/555867012.db2.gz OMOHKWRBDFSBCJ-WSDLNYQXSA-N 0 0 430.551 3.964 50 30 IHEARN C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3OC)c2C1 ZINC000034757352 555902297 /nfs/dbraw/zinc/90/22/97/555902297.db2.gz FIDQIALVMMHLLB-UHFFFAOYSA-N 0 0 437.544 3.768 50 30 IHEARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O ZINC000003229618 555904811 /nfs/dbraw/zinc/90/48/11/555904811.db2.gz ZYDZEKKCZDAWBD-NRFANRHFSA-N 0 0 447.494 3.916 50 30 IHEARN CCCCC(=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 ZINC000004213520 555976393 /nfs/dbraw/zinc/97/63/93/555976393.db2.gz FZCHYNWYXKICIO-FZNHGJLXSA-N 0 0 446.584 3.523 50 30 in-man IHEARN CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004764462 556010526 /nfs/dbraw/zinc/01/05/26/556010526.db2.gz FJJFLTUHASQRSS-XWRIVVANSA-N 0 0 441.524 3.650 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 ZINC000009086135 556245462 /nfs/dbraw/zinc/24/54/62/556245462.db2.gz JAFPDQWGHWMWKQ-GOSISDBHSA-N 0 0 446.297 3.682 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009275420 556271855 /nfs/dbraw/zinc/27/18/55/556271855.db2.gz WOEUURYPPQFOLX-IFMALSPDSA-N 0 0 436.508 3.519 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc(OC)c1OC(C)=O ZINC000009358389 556285403 /nfs/dbraw/zinc/28/54/03/556285403.db2.gz AYVRFZHJJFJDNB-UFFVCSGVSA-N 0 0 432.889 3.712 50 30 IHEARN CCOC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000013799042 556309785 /nfs/dbraw/zinc/30/97/85/556309785.db2.gz KGCDZHXZLPRSGN-LYBHJNIJSA-N 0 0 425.514 3.880 50 30 IHEARN C=CCN1C(=O)[C@@H](Cc2ccc(F)cc2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 ZINC000011565529 556341905 /nfs/dbraw/zinc/34/19/05/556341905.db2.gz PFRNAUQNEDRVEI-AXMNZLFYSA-N 0 0 427.501 3.906 50 30 IHEARN CC(=O)N(c1ccc(Cl)c(Cl)c1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000012379329 556404015 /nfs/dbraw/zinc/40/40/15/556404015.db2.gz NPBNTTQCYIRUIE-UHFFFAOYSA-N 0 0 445.302 3.969 50 30 IHEARN N#Cc1ccc(CN2CCN(Cc3cc(=O)n4c(-c5ccccc5)csc4n3)CC2)cc1 ZINC000032665107 556417079 /nfs/dbraw/zinc/41/70/79/556417079.db2.gz QNEQZJDBSWEWMK-UHFFFAOYSA-N 0 0 441.560 3.612 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1cccc(C(F)(F)F)c1)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015320303 556519866 /nfs/dbraw/zinc/51/98/66/556519866.db2.gz GDFLYRPSKIETNA-BBRMVZONSA-N 0 0 436.452 3.524 50 30 IHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000015659965 556541599 /nfs/dbraw/zinc/54/15/99/556541599.db2.gz UCYFFNTUWYLVPT-KKJJZKEWSA-N 0 0 431.359 3.679 50 30 IHEARN C=CCn1c(=O)c2ccccc2nc1NN=C1c2ccccc2N(Cc2ccccc2)C1=O ZINC000015776871 556550543 /nfs/dbraw/zinc/55/05/43/556550543.db2.gz MGTPKWRGVFPJEE-NFFVHWSESA-N 0 0 435.487 3.946 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000015837150 556556114 /nfs/dbraw/zinc/55/61/14/556556114.db2.gz SOXGLHRVEKFJKA-IQMFZBJNSA-N 0 0 442.471 3.889 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc1OC ZINC000032972371 556590961 /nfs/dbraw/zinc/59/09/61/556590961.db2.gz NXMMWNHLTIUQGK-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN COc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000016671657 556621689 /nfs/dbraw/zinc/62/16/89/556621689.db2.gz VCCRNEFNUZSUIA-UHFFFAOYSA-N 0 0 425.535 3.817 50 30 IHEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S ZINC000033757424 556630700 /nfs/dbraw/zinc/63/07/00/556630700.db2.gz OUMOVKGKKKARCN-CRRKTRLDSA-N 0 0 444.626 3.946 50 30 IHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc3ccccc3c2)cc1OC ZINC000017100209 556665232 /nfs/dbraw/zinc/66/52/32/556665232.db2.gz XFHMLFMFKDIRRH-OYKKKHCWSA-N 0 0 436.493 3.560 50 30 IHEARN COC(=O)c1ccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc1 ZINC000017113604 556668089 /nfs/dbraw/zinc/66/80/89/556668089.db2.gz NDSRJQYXYYZWNA-MRXNPFEDSA-N 0 0 425.510 3.622 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011913824 556672744 /nfs/dbraw/zinc/67/27/44/556672744.db2.gz RACZKQLAVFTJKK-TZIWHRDSSA-N 0 0 439.533 3.575 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017316790 556675314 /nfs/dbraw/zinc/67/53/14/556675314.db2.gz YPQSLXIDUBLOER-HNNXBMFYSA-N 0 0 426.498 3.991 50 30 IHEARN COCc1cc(=O)[nH]c(NC(=NC(=O)c2ccc(C)cc2)Nc2cccc(Cl)c2)n1 ZINC000018096638 556683923 /nfs/dbraw/zinc/68/39/23/556683923.db2.gz UYMWVWXFJBNOCT-UHFFFAOYSA-N 0 0 425.876 3.599 50 30 IHEARN CN=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018113434 556684094 /nfs/dbraw/zinc/68/40/94/556684094.db2.gz FVERHLBWTIPBQD-INIZCTEOSA-N 0 0 448.342 3.730 50 30 IHEARN CCOc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccoc3C)c2)cc1 ZINC000019633842 556833829 /nfs/dbraw/zinc/83/38/29/556833829.db2.gz DFJISMPGHPJBKY-IWIPYMOSSA-N 0 0 441.509 3.942 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883797 556937939 /nfs/dbraw/zinc/93/79/39/556937939.db2.gz QEIBDGHFJVVMEW-QHCPKHFHSA-N 0 0 434.536 3.721 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000019883609 556938016 /nfs/dbraw/zinc/93/80/16/556938016.db2.gz YSYHYGHBNIYFKD-FQEVSTJZSA-N 0 0 444.915 3.542 50 30 IHEARN CSc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020028870 556967868 /nfs/dbraw/zinc/96/78/68/556967868.db2.gz WVDKQVHNBIAOEP-NRFANRHFSA-N 0 0 426.582 3.871 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000020029018 556967874 /nfs/dbraw/zinc/96/78/74/556967874.db2.gz XVEGRUSQXQAACN-OEPMTFCVSA-N 0 0 431.916 3.906 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1cc(-c3ccccc3)n[nH]1)C2 ZINC000097124539 556991016 /nfs/dbraw/zinc/99/10/16/556991016.db2.gz VBLXCFQWMRGKFX-RUZDIDTESA-N 0 0 444.539 3.634 50 30 IHEARN O=C([O-])c1cccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000046021780 557021340 /nfs/dbraw/zinc/02/13/40/557021340.db2.gz UQNPARSVWRCNNM-OAQYLSRUSA-N 0 0 442.947 3.807 50 30 IHEARN Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)c12 ZINC000010772362 557025813 /nfs/dbraw/zinc/02/58/13/557025813.db2.gz JNDOVSQDKLLRBG-INIZCTEOSA-N 0 0 439.475 3.999 50 30 IHEARN C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)CC ZINC000004735168 557051186 /nfs/dbraw/zinc/05/11/86/557051186.db2.gz JIPVJAINPSRCJC-UHFFFAOYSA-N 0 0 428.529 3.601 50 30 IHEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H]3CN(C(=O)CCCc4ccccc4)CC[C@@H]32)O1 ZINC000023478898 557093943 /nfs/dbraw/zinc/09/39/43/557093943.db2.gz PXHBSXMJSGQXCZ-IRLDBZIGSA-N 0 0 438.568 3.501 50 30 IHEARN N#Cc1cccc(NC(=O)COC(=O)C2CCN(C(=O)c3cccc4ccccc43)CC2)c1 ZINC000049590322 557117005 /nfs/dbraw/zinc/11/70/05/557117005.db2.gz PFFQNOPBFPZLKK-UHFFFAOYSA-N 0 0 441.487 3.746 50 30 IHEARN Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000017968031 557133977 /nfs/dbraw/zinc/13/39/77/557133977.db2.gz NCBLYQXJQPMSAE-LLGFUMIMSA-N 0 0 436.537 3.590 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000000718054 557148499 /nfs/dbraw/zinc/14/84/99/557148499.db2.gz ULNYXWPHIJJYHQ-SPLOXXLWSA-N 0 0 425.506 3.997 50 30 IHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cc2c(cc1Br)OCCO2 ZINC000024946972 557182148 /nfs/dbraw/zinc/18/21/48/557182148.db2.gz VWYRUWREJVRSQQ-UHFFFAOYSA-N 0 0 433.306 3.519 50 30 IHEARN C=CCn1c2ccc(C)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100874070 557196425 /nfs/dbraw/zinc/19/64/25/557196425.db2.gz ZUWWQRYGDFCHHW-FCQUAONHSA-N 0 0 441.578 3.723 50 30 IHEARN C=CCn1c2ccc(C)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000100874064 557196439 /nfs/dbraw/zinc/19/64/39/557196439.db2.gz SJUCMVMOHAKSQL-FCQUAONHSA-N 0 0 443.594 3.969 50 30 IHEARN CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100972605 557206443 /nfs/dbraw/zinc/20/64/43/557206443.db2.gz LPKVKUHYOBBNBL-OIAJMNCSSA-N 0 0 449.554 3.877 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C)cc3)C2)cc1OC ZINC000018198944 557250764 /nfs/dbraw/zinc/25/07/64/557250764.db2.gz BKJLHNRCFCPSJY-ZHRRBRCNSA-N 0 0 431.496 3.602 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000101178876 557262687 /nfs/dbraw/zinc/26/26/87/557262687.db2.gz WBJLCOHNXIPUTA-LICLKQGHSA-N 0 0 442.449 3.853 50 30 IHEARN COc1cccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(Cl)cc3)C2=O)c1 ZINC000100511028 557263346 /nfs/dbraw/zinc/26/33/46/557263346.db2.gz LBIDRCBMXSDQFK-UXHMZNKVSA-N 0 0 430.917 3.662 50 30 IHEARN Cc1cc(=O)oc2cc3c(cc12)[C@H](C)CC(C)(C)N3CCCC(=O)ON1C(=O)CCC1=O ZINC000100655480 557267490 /nfs/dbraw/zinc/26/74/90/557267490.db2.gz ABNZEGUYPHJPQI-OAHLLOKOSA-N 0 0 440.496 3.581 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000101288160 557268622 /nfs/dbraw/zinc/26/86/22/557268622.db2.gz FXQACYRSJSRKMG-MOBKVPTQSA-N 0 0 427.460 3.663 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100914878 557278374 /nfs/dbraw/zinc/27/83/74/557278374.db2.gz IEEUZSVOEVZJAU-ACRUOGEOSA-N 0 0 448.450 3.823 50 30 IHEARN C=CCOc1c(Br)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OCC ZINC000002886365 557312571 /nfs/dbraw/zinc/31/25/71/557312571.db2.gz ALVPQCNZVQXAAT-UHFFFAOYSA-N 0 0 441.347 3.672 50 30 IHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCCC(=O)Nc1ccccc1 ZINC000002885361 557313770 /nfs/dbraw/zinc/31/37/70/557313770.db2.gz JOTLRCPVGSNYPB-UHFFFAOYSA-N 0 0 439.516 3.654 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(OC)cc2)c1C ZINC000032972254 557319743 /nfs/dbraw/zinc/31/97/43/557319743.db2.gz UMZGLAIIDVTMAB-UHFFFAOYSA-N 0 0 435.528 3.935 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102433816 557322601 /nfs/dbraw/zinc/32/26/01/557322601.db2.gz XHMPZZNLOLVZPZ-MOBKVPTQSA-N 0 0 439.508 3.861 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000033677517 557346505 /nfs/dbraw/zinc/34/65/05/557346505.db2.gz HEQTYGDOUJKCIL-MSMHZAPESA-N 0 0 435.520 3.797 50 30 IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102517113 557350520 /nfs/dbraw/zinc/35/05/20/557350520.db2.gz AQGGKSFLOJZXKI-XTNNDJGYSA-N 0 0 449.503 3.643 50 30 IHEARN C#Cc1cccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 ZINC000023359245 557350902 /nfs/dbraw/zinc/35/09/02/557350902.db2.gz ZEGIPZYEGKZMSZ-UHFFFAOYSA-N 0 0 426.519 3.572 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102520710 557352272 /nfs/dbraw/zinc/35/22/72/557352272.db2.gz KVYUWXAWZNKMCJ-LFVOPCPISA-N 0 0 426.425 3.531 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000102645987 557363885 /nfs/dbraw/zinc/36/38/85/557363885.db2.gz ZEHYJJVBOMQJCZ-YDJIHCHBSA-N 0 0 433.395 3.751 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000102692771 557364757 /nfs/dbraw/zinc/36/47/57/557364757.db2.gz WHTTZZJLPQDSPP-MRJHHRETSA-N 0 0 430.460 3.721 50 30 IHEARN Cc1c(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000023568788 557366553 /nfs/dbraw/zinc/36/65/53/557366553.db2.gz PCYBBYVWUWHICD-CYBMUJFWSA-N 0 0 443.385 3.650 50 30 IHEARN CCCn1c2ccccc2nc1SCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023873190 557377056 /nfs/dbraw/zinc/37/70/56/557377056.db2.gz VFOCKPSIRGDWDI-UHFFFAOYSA-N 0 0 433.581 3.754 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102743942 557377130 /nfs/dbraw/zinc/37/71/30/557377130.db2.gz AOGXBHRZVAGSIS-YDJIHCHBSA-N 0 0 435.867 3.761 50 30 IHEARN N#Cc1ccc(CN2CCN(C(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)CC2)cc1 ZINC000023982766 557389616 /nfs/dbraw/zinc/38/96/16/557389616.db2.gz FKUZRDDDIFFBBV-UHFFFAOYSA-N 0 0 448.530 3.764 50 30 IHEARN Cc1nc(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)[nH]c1Cc1ccccc1 ZINC000023990018 557390168 /nfs/dbraw/zinc/39/01/68/557390168.db2.gz UARFFPHPEQQNJO-UHFFFAOYSA-N 0 0 445.592 3.617 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 ZINC000033448630 557398671 /nfs/dbraw/zinc/39/86/71/557398671.db2.gz AAJMWIHPPOHERT-CJEDCZQKSA-N 0 0 427.456 3.822 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102857065 557398870 /nfs/dbraw/zinc/39/88/70/557398870.db2.gz NOPWXWQQHVHHIB-JBCNATCCSA-N 0 0 425.481 3.934 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102880320 557407783 /nfs/dbraw/zinc/40/77/83/557407783.db2.gz SLFVUFHSJLSPJI-YDJIHCHBSA-N 0 0 431.404 3.625 50 30 IHEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC ZINC000044843777 557539552 /nfs/dbraw/zinc/53/95/52/557539552.db2.gz WMQJQHKBMPLRRS-OUKQBFOZSA-N 0 0 430.526 3.687 50 30 IHEARN Cc1cccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)c1 ZINC000045940134 557548651 /nfs/dbraw/zinc/54/86/51/557548651.db2.gz SQFVPAVFRLOJJP-UHFFFAOYSA-N 0 0 443.551 3.620 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccco1 ZINC000012421207 557837696 /nfs/dbraw/zinc/83/76/96/557837696.db2.gz TZORXQVLHPBQGX-UHFFFAOYSA-N 0 0 426.498 3.983 50 30 IHEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)NC[C@@H]1CCCO1 ZINC000000937456 562919665 /nfs/dbraw/zinc/91/96/65/562919665.db2.gz XLWMQMRZWWGWGW-INIZCTEOSA-N 0 0 441.578 3.698 50 30 IHEARN O=[N+]([O-])c1ccc(-c2ccc(C=NN=c3nc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)cc1 ZINC000009296451 562968972 /nfs/dbraw/zinc/96/89/72/562968972.db2.gz HJHIUBHFDCXZBJ-HZHRSRAPSA-N 0 0 448.487 3.686 50 30 IHEARN CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)cc1OCC ZINC000058449047 563143497 /nfs/dbraw/zinc/14/34/97/563143497.db2.gz SVMUNLYTBPDERQ-UHFFFAOYSA-N 0 0 444.919 3.518 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1 ZINC000086057728 568642547 /nfs/dbraw/zinc/64/25/47/568642547.db2.gz GMCROTYKYBRFNC-GOSISDBHSA-N 0 0 435.480 3.687 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000001009999 568651401 /nfs/dbraw/zinc/65/14/01/568651401.db2.gz FOIKDNAEHCMZAQ-YWZLYKJASA-N 0 0 435.476 3.562 50 30 IHEARN CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000257350421 568731345 /nfs/dbraw/zinc/73/13/45/568731345.db2.gz XIFOPRUQTNRWFJ-SJQODHMPSA-N 0 0 430.541 3.808 50 30 IHEARN CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001245665 568774722 /nfs/dbraw/zinc/77/47/22/568774722.db2.gz KXXCNAKGHJBTIC-SFHVURJKSA-N 0 0 429.270 3.897 50 30 IHEARN N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2ccc(OCc3ccccc3)cc2)cc1 ZINC000001324228 568779648 /nfs/dbraw/zinc/77/96/48/568779648.db2.gz BLEKPGLUMDFAPX-UHFFFAOYSA-N 0 0 442.500 3.986 50 30 IHEARN O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1 ZINC000102241163 568781008 /nfs/dbraw/zinc/78/10/08/568781008.db2.gz JCHAWRDHMUSLMM-UPHRSURJSA-N 0 0 426.267 3.931 50 30 in-vitro IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001087491 568788019 /nfs/dbraw/zinc/78/80/19/568788019.db2.gz JQVXXAMGAFBUCA-JOCHJYFZSA-N 0 0 428.444 3.897 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=S)NCC ZINC000096211183 568792751 /nfs/dbraw/zinc/79/27/51/568792751.db2.gz QMOOVQBIXOMZNZ-UHFFFAOYSA-N 0 0 434.631 3.629 50 30 IHEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009307183 568818310 /nfs/dbraw/zinc/81/83/10/568818310.db2.gz XKILEFJYRVQCTK-UHFFFAOYSA-N 0 0 438.509 3.811 50 30 IHEARN C=CCn1c(CN(C)Cc2cccn2-c2nccs2)nnc1SC[C@H]1CCCO1 ZINC000014974836 568827803 /nfs/dbraw/zinc/82/78/03/568827803.db2.gz AMRKKCNHKQBTPQ-QGZVFWFLSA-N 0 0 430.603 3.614 50 30 IHEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1OC ZINC000016733078 568830442 /nfs/dbraw/zinc/83/04/42/568830442.db2.gz QSURXVLPZLEQAF-RCCKNPSSSA-N 0 0 449.532 3.728 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCc1ccccc1)CCCC3 ZINC000000628643 568832066 /nfs/dbraw/zinc/83/20/66/568832066.db2.gz VTGZJKKRYSDNKH-UHFFFAOYSA-N 0 0 425.579 3.931 50 30 IHEARN C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccco3)c2c1=O ZINC000000937457 568832596 /nfs/dbraw/zinc/83/25/96/568832596.db2.gz YHZSLUXWUITWOL-UHFFFAOYSA-N 0 0 427.507 3.906 50 30 IHEARN C=CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nnc1-c1ccco1 ZINC000001036092 568832700 /nfs/dbraw/zinc/83/27/00/568832700.db2.gz NYLSJXSLIOQAJF-UHFFFAOYSA-N 0 0 431.481 3.512 50 30 IHEARN COc1ccc(N2C(=O)[C@H]3CS[C@@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1 ZINC000001101478 568833330 /nfs/dbraw/zinc/83/33/30/568833330.db2.gz NNDGCNZDUUTIKS-CTNGQTDRSA-N 0 0 438.574 3.565 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000001133122 568836667 /nfs/dbraw/zinc/83/66/67/568836667.db2.gz ZRYSVVJPRRJINR-DYESRHJHSA-N 0 0 425.456 3.982 50 30 IHEARN CCc1nn2c(nc(CNc3cccc(C#Cc4cccc(C(=O)OC)c4)c3)cc2=O)s1 ZINC000030588203 568865854 /nfs/dbraw/zinc/86/58/54/568865854.db2.gz GJXBGVYAXSMYKX-UHFFFAOYSA-N 0 0 444.516 3.512 50 30 IHEARN O=C(/C=C/c1ccc(Br)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000016387388 568893663 /nfs/dbraw/zinc/89/36/63/568893663.db2.gz NZKFTRHZGIGTEM-XCVCLJGOSA-N 0 0 430.298 3.583 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000104188858 568900860 /nfs/dbraw/zinc/90/08/60/568900860.db2.gz JVVJNJZGGTXWBP-JBCNATCCSA-N 0 0 434.423 3.864 50 30 IHEARN COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc43)CC2)c1 ZINC000064473573 568930549 /nfs/dbraw/zinc/93/05/49/568930549.db2.gz UGLBSUFIXPWEMW-UHFFFAOYSA-N 0 0 446.507 3.987 50 30 IHEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)CC(C)C)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167574 568968483 /nfs/dbraw/zinc/96/84/83/568968483.db2.gz KWIOMPMUWKBYKE-XMMPIXPASA-N 0 0 435.549 3.888 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000006783978 568985260 /nfs/dbraw/zinc/98/52/60/568985260.db2.gz FJRSSRVZWVEIRS-NRFANRHFSA-N 0 0 425.481 3.714 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccc(O)cc2)C[C@H]1C ZINC000524730640 569126104 /nfs/dbraw/zinc/12/61/04/569126104.db2.gz QMSRPWDJPHJLBX-XFNZEKPQSA-N 0 0 429.856 3.982 50 30 biogenic IHEARN CCCOc1ccc(CN2C(=O)CSC2=NN=Cc2ccc(OC)c(OC)c2)cc1 ZINC000239347332 569138947 /nfs/dbraw/zinc/13/89/47/569138947.db2.gz MSUYTHVYEAQPGJ-UHFFFAOYSA-N 0 0 427.526 3.958 50 30 IHEARN CC(C)(C)c1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000065565450 569139425 /nfs/dbraw/zinc/13/94/25/569139425.db2.gz KJURYQILFKNPAO-LJQANCHMSA-N 0 0 429.567 3.558 50 30 IHEARN CCc1nc(C(=O)OCCNc2ncccc2C#N)nn1-c1c(Cl)cccc1Cl ZINC000065567134 569139784 /nfs/dbraw/zinc/13/97/84/569139784.db2.gz KCOLKIJDKMVHMD-UHFFFAOYSA-N 0 0 431.283 3.672 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc([C@H](O)c2ccccc2)s1 ZINC000207972826 569145653 /nfs/dbraw/zinc/14/56/53/569145653.db2.gz GPTXACUPFWRSJD-LJQANCHMSA-N 0 0 425.897 3.610 50 30 IHEARN C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000009883044 569149870 /nfs/dbraw/zinc/14/98/70/569149870.db2.gz JWDFLDBMGZGDOE-LBPRGKRZSA-N 0 0 443.431 3.909 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000010058830 569151894 /nfs/dbraw/zinc/15/18/94/569151894.db2.gz BXLZSYHJCGZPIG-MPBGBICISA-N 0 0 432.701 3.789 50 30 IHEARN Cc1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(C#N)c1C ZINC000014018200 569157518 /nfs/dbraw/zinc/15/75/18/569157518.db2.gz SVHCXFNYFBTCBC-CQSZACIVSA-N 0 0 437.974 3.929 50 30 IHEARN N#Cc1ncn(CC(=O)NC[C@@H](c2c[nH]c3ccccc32)c2ccc(Cl)cc2Cl)n1 ZINC000014143677 569157918 /nfs/dbraw/zinc/15/79/18/569157918.db2.gz HKHUVNTYLVPRKB-MRXNPFEDSA-N 0 0 439.306 3.886 50 30 IHEARN CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000016779356 569161882 /nfs/dbraw/zinc/16/18/82/569161882.db2.gz TUOWSGPPKHIBNL-FQEVSTJZSA-N 0 0 443.594 3.556 50 30 IHEARN COc1cccc(C=Nc2ccc(N3CCOCC3)cc2)c1OCC(=O)N1CCCCC1 ZINC000252462195 569184640 /nfs/dbraw/zinc/18/46/40/569184640.db2.gz QNPQYMJYDHODFY-UHFFFAOYSA-N 0 0 437.540 3.674 50 30 IHEARN CN(C)c1ccc(C=NN=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000252595012 569193058 /nfs/dbraw/zinc/19/30/58/569193058.db2.gz BXFLVHDPKGAVEP-FVMKLKLVSA-N 0 0 429.889 3.908 50 30 IHEARN CCOC(=O)c1c2c(sc1NC(=O)CON=Cc1cccc([N+](=O)[O-])c1)CCCC2 ZINC000252605294 569194320 /nfs/dbraw/zinc/19/43/20/569194320.db2.gz GHNOJEBKZPAOGF-UHFFFAOYSA-N 0 0 431.470 3.701 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(Cl)c1 ZINC000252676643 569210374 /nfs/dbraw/zinc/21/03/74/569210374.db2.gz XRFFKPONMRHMHL-UHFFFAOYSA-N 0 0 431.883 3.634 50 30 IHEARN COc1ccc(OC)c(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)c1 ZINC000002260494 569215716 /nfs/dbraw/zinc/21/57/16/569215716.db2.gz RMSLNFORYYSZDJ-LSFURLLWSA-N 0 0 427.258 3.540 50 30 IHEARN COc1nc(N=C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)nc2ccc(C)cc21 ZINC000002268215 569216304 /nfs/dbraw/zinc/21/63/04/569216304.db2.gz LEBHHNRHVDXBMM-UHFFFAOYSA-N 0 0 439.475 3.794 50 30 IHEARN CCCC(=O)Oc1ccc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000027530857 569265396 /nfs/dbraw/zinc/26/53/96/569265396.db2.gz NULRTEVYPDADEZ-LJQANCHMSA-N 0 0 427.497 3.883 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]12C ZINC000253500093 569283403 /nfs/dbraw/zinc/28/34/03/569283403.db2.gz VWUYCCFTZNMQOR-RGLMCZGFSA-N 0 0 444.499 3.597 50 30 biogenic IHEARN N#Cc1c(NCc2ccccc2)nc(N2CCOCC2)c2c1CCN(Cc1ccccc1)C2 ZINC000019418276 569319486 /nfs/dbraw/zinc/31/94/86/569319486.db2.gz XJIUNMSQAXRBJU-UHFFFAOYSA-N 0 0 439.563 3.960 50 30 IHEARN COc1cc2c(C#N)c(OC)nc3c2c(n1)N[C@](C)(c1ccc(Br)cc1)N3 ZINC000019791845 569329228 /nfs/dbraw/zinc/32/92/28/569329228.db2.gz BCJRUYHVSPPFPS-IBGZPJMESA-N 0 0 426.274 3.991 50 30 IHEARN COc1cccc(C(=O)Cc2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)c1 ZINC000020156503 569353678 /nfs/dbraw/zinc/35/36/78/569353678.db2.gz WCMFCLBFBZJBAR-XKZIYDEJSA-N 0 0 445.450 3.895 50 30 IHEARN CSc1nc(N2CCN(CCOc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095478574 569373504 /nfs/dbraw/zinc/37/35/04/569373504.db2.gz CDBWMQVBEITPHA-UHFFFAOYSA-N 0 0 438.597 3.727 50 30 IHEARN NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3ccccc3)C(=O)N21 ZINC000020642830 569374667 /nfs/dbraw/zinc/37/46/67/569374667.db2.gz UCRMJHYFBFLZOE-KRWDZBQOSA-N 0 0 435.509 3.850 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O ZINC000096403098 569400499 /nfs/dbraw/zinc/40/04/99/569400499.db2.gz GIJVFVOBIYBLKD-WKDXJHLXSA-N 0 0 437.927 3.988 50 30 IHEARN CC(=O)O[C@]1(c2ccccc2)OC(=O)C(=O)/C1=C(\C(=O)Nc1ccccc1)c1ccccc1 ZINC000096563939 569401284 /nfs/dbraw/zinc/40/12/84/569401284.db2.gz UVBCPTZRSYMIHL-VYNOCKSYSA-N 0 0 441.439 3.621 50 30 IHEARN N#Cc1cccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000028938479 569423588 /nfs/dbraw/zinc/42/35/88/569423588.db2.gz LXGZARGUXZHJGJ-UHFFFAOYSA-N 0 0 437.853 3.776 50 30 IHEARN CSCC[C@H](C(=O)[C@@H](C#N)c1nc2ccccc2s1)N1C(=O)c2ccccc2C1=O ZINC000003329627 569446395 /nfs/dbraw/zinc/44/63/95/569446395.db2.gz JJBLBINLDWSIGL-NVXWUHKLSA-N 0 0 435.530 3.890 50 30 IHEARN Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)OCc2ccc(C#N)cc2)cc1 ZINC000003343599 569447011 /nfs/dbraw/zinc/44/70/11/569447011.db2.gz XZLGWRJJDUCNTJ-DEOSSOPVSA-N 0 0 446.528 3.726 50 30 IHEARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1C ZINC000003409679 569450065 /nfs/dbraw/zinc/45/00/65/569450065.db2.gz NTYHMADHYZMJIS-UHFFFAOYSA-N 0 0 425.554 3.831 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1 ZINC000038486862 569462835 /nfs/dbraw/zinc/46/28/35/569462835.db2.gz WANQCYRZCPZYQV-UHFFFAOYSA-N 0 0 443.467 3.786 50 30 IHEARN C=CCN(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)Cc1ccc(Cl)s1 ZINC000008728002 569472357 /nfs/dbraw/zinc/47/23/57/569472357.db2.gz FAXUOHNVNOLMFQ-UHFFFAOYSA-N 0 0 442.006 3.587 50 30 IHEARN N#CCCOc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1Cl ZINC000008773577 569475277 /nfs/dbraw/zinc/47/52/77/569475277.db2.gz AHVHPTPLLGVRNP-UHFFFAOYSA-N 0 0 430.295 3.856 50 30 IHEARN COc1cc(/C=C2/S/C(=N\c3ccccc3)N(N(C)C)C2=O)c([N+](=O)[O-])cc1OC ZINC000008854700 569479622 /nfs/dbraw/zinc/47/96/22/569479622.db2.gz JKBQPBYFUBSYEV-QFAYSNGYSA-N 0 0 428.470 3.693 50 30 IHEARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000009036201 569497327 /nfs/dbraw/zinc/49/73/27/569497327.db2.gz IBSHIRMRZBWCHY-ZQFKLAOWSA-N 0 0 438.439 3.653 50 30 IHEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc(OC)c1OC ZINC000040286247 569498111 /nfs/dbraw/zinc/49/81/11/569498111.db2.gz JTGZBVSZTOEQPV-OAQYLSRUSA-N 0 0 445.479 3.708 50 30 IHEARN CCOC(=O)c1ccc2c(c1)nc(SCc1nc3ccccc3c(=O)n1CC#N)n2CC ZINC000009120214 569503777 /nfs/dbraw/zinc/50/37/77/569503777.db2.gz QRMHFRIFPKPDTP-UHFFFAOYSA-N 0 0 447.520 3.759 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000009187205 569510300 /nfs/dbraw/zinc/51/03/00/569510300.db2.gz ZXZCBGJITKWECU-NCCQTLTRSA-N 0 0 448.997 3.964 50 30 IHEARN CC(C)n1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccc(Cl)cc1 ZINC000009222215 569512652 /nfs/dbraw/zinc/51/26/52/569512652.db2.gz JUFQCZDNRZOAIA-QULHNANASA-N 0 0 443.894 3.896 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000009233542 569513840 /nfs/dbraw/zinc/51/38/40/569513840.db2.gz UWBZXVYDKZKMGC-DQBSXFRDSA-N 0 0 430.551 3.736 50 30 IHEARN N#Cc1ccc(-c2ccc(OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000009252833 569516083 /nfs/dbraw/zinc/51/60/83/569516083.db2.gz SZHABFHLODYDIE-QHCPKHFHSA-N 0 0 446.528 3.824 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)NCCC)nc2scc(-c3cccs3)c2c1=O ZINC000009284193 569519025 /nfs/dbraw/zinc/51/90/25/569519025.db2.gz HMUMATQNXVDEQH-UHFFFAOYSA-N 0 0 448.595 3.700 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1 ZINC000009306501 569521335 /nfs/dbraw/zinc/52/13/35/569521335.db2.gz ZXDHRVTUUCQUTP-OPEKNORGSA-N 0 0 430.468 3.896 50 30 IHEARN CC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009359114 569525725 /nfs/dbraw/zinc/52/57/25/569525725.db2.gz HAQONTJNJHWJSC-SOXUWCDVSA-N 0 0 427.526 3.957 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000009424084 569532978 /nfs/dbraw/zinc/53/29/78/569532978.db2.gz FRNVARJLBZXDTF-INIZCTEOSA-N 0 0 442.320 3.642 50 30 IHEARN C[C@@H](OC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000009463665 569537482 /nfs/dbraw/zinc/53/74/82/569537482.db2.gz LOLLSUZMIQHRCF-QGZVFWFLSA-N 0 0 432.476 3.640 50 30 IHEARN CCOc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C2CC2)nc2ccccc2c1=O ZINC000009495805 569541055 /nfs/dbraw/zinc/54/10/55/569541055.db2.gz ZRKHWAKNCXUCKZ-XMMPIXPASA-N 0 0 448.548 3.685 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000009669959 569558147 /nfs/dbraw/zinc/55/81/47/569558147.db2.gz CUYLWYHCTBAJLE-NRFANRHFSA-N 0 0 444.944 3.703 50 30 IHEARN CC(=O)c1ccc(NC(=O)COc2nc(N3CCCC3)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000071280575 569573615 /nfs/dbraw/zinc/57/36/15/569573615.db2.gz RFQUJSYGXUBJEP-UHFFFAOYSA-N 0 0 448.523 3.625 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(Cl)cc1 ZINC000009969617 569576074 /nfs/dbraw/zinc/57/60/74/569576074.db2.gz IUSZINPSURETBD-RBZFPXEDSA-N 0 0 427.884 3.888 50 30 IHEARN N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2c1CCC2 ZINC000010187180 569578524 /nfs/dbraw/zinc/57/85/24/569578524.db2.gz DWTIIQOJIQUQEB-GFCCVEGCSA-N 0 0 441.987 3.615 50 30 IHEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(C)cc2C)n(C)c1=O ZINC000010271926 569580128 /nfs/dbraw/zinc/58/01/28/569580128.db2.gz DTHKVIVJFAGWAB-UHFFFAOYSA-N 0 0 439.519 3.999 50 30 IHEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2nc(C)cc(C)n2)CC1 ZINC000000623092 132227812 /nfs/dbraw/zinc/22/78/12/132227812.db2.gz PHZIKNJJZOQMCR-UHFFFAOYSA-N 0 0 425.540 3.963 50 30 IHEARN COc1ccc(CN2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000010272506 132335246 /nfs/dbraw/zinc/33/52/46/132335246.db2.gz TZTJRVNMFWUKEK-UHFFFAOYSA-N 0 0 433.489 3.898 50 30 IHEARN CCCc1nc(N2CCN(CC(=O)Nc3cccc(Cl)c3)CC2)c(C#N)c2c1CCC2 ZINC000013608333 132351590 /nfs/dbraw/zinc/35/15/90/132351590.db2.gz BUILMZLHCVZIRE-UHFFFAOYSA-N 0 0 437.975 3.809 50 30 IHEARN C#CCOc1c(I)cc([C@H]2NC(=O)c3ccccc3O2)cc1OCC ZINC000012411410 518318163 /nfs/dbraw/zinc/31/81/63/518318163.db2.gz CPVVXWKTZASOIS-IBGZPJMESA-N 0 0 449.244 3.523 50 30 IHEARN C=CCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nc(-c2ccccc2)cs1 ZINC000012920994 518739443 /nfs/dbraw/zinc/73/94/43/518739443.db2.gz BRLZKYXKLRACOO-UHFFFAOYSA-N 0 0 439.562 3.965 50 30 IHEARN C=CCN(C(=S)Nc1ccc(N(C)C)cc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000101211459 518741953 /nfs/dbraw/zinc/74/19/53/518741953.db2.gz DCEPHFAOLNZLOZ-OAQYLSRUSA-N 0 0 436.581 3.832 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)C1CC1 ZINC000036121802 518749469 /nfs/dbraw/zinc/74/94/69/518749469.db2.gz LLOIYYDHKRIXJX-FQEVSTJZSA-N 0 0 428.529 3.817 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)NC(C)C ZINC000036123458 518750296 /nfs/dbraw/zinc/75/02/96/518750296.db2.gz AQZGIQXQPLWQOB-FQEVSTJZSA-N 0 0 445.560 3.998 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1 ZINC000035681115 518772573 /nfs/dbraw/zinc/77/25/73/518772573.db2.gz WTOUUQDQLGXNTF-GDNBJRDFSA-N 0 0 441.578 3.576 50 30 IHEARN C=CCN1CCN(C(=O)c2csc(NC(=O)c3ccc(Cl)c(Cl)c3)n2)CC1 ZINC000040355504 518866551 /nfs/dbraw/zinc/86/65/51/518866551.db2.gz GYJNBIPKHAVYII-UHFFFAOYSA-N 0 0 425.341 3.646 50 30 IHEARN C=CCN1c2ccc(Br)cc2[C@]2(NCCc3c4cc(OC)ccc4[nH]c32)C1=O ZINC000020064245 518874598 /nfs/dbraw/zinc/87/45/98/518874598.db2.gz QODMXAMSUSWFDC-JOCHJYFZSA-N 0 0 438.325 3.861 50 30 biogenic IHEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)C1 ZINC000021709304 518919399 /nfs/dbraw/zinc/91/93/99/518919399.db2.gz QOKNXCZJJGITDM-QGZVFWFLSA-N 0 0 425.916 3.747 50 30 IHEARN C=CCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc(Br)cc2)CC1 ZINC000037524874 518937712 /nfs/dbraw/zinc/93/77/12/518937712.db2.gz ZOWVJJLZOVDLTG-UHFFFAOYSA-N 0 0 442.357 3.764 50 30 IHEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3ccc(OC)cc3s2)ccc1Cl ZINC000012748263 518954786 /nfs/dbraw/zinc/95/47/86/518954786.db2.gz HGRPPAIRAIHFKJ-UHFFFAOYSA-N 0 0 437.930 3.675 50 30 IHEARN C=CCOc1ccc(C=CC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1 ZINC000096578069 519017019 /nfs/dbraw/zinc/01/70/19/519017019.db2.gz QBWPUPAMPMETBZ-YXAHYSCSSA-N 0 0 445.519 3.709 50 30 IHEARN C=CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1Br ZINC000021540889 519030325 /nfs/dbraw/zinc/03/03/25/519030325.db2.gz JUGVLUFCEIQSFG-UHFFFAOYSA-N 0 0 436.302 3.595 50 30 IHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2c(C)nn(C)c2C)cc1OC ZINC000013057526 519033833 /nfs/dbraw/zinc/03/38/33/519033833.db2.gz SJPHOUJRWMVUBR-ACUNGTFPSA-N 0 0 439.556 3.831 50 30 IHEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)NC1CCCCC1 ZINC000065320161 519164079 /nfs/dbraw/zinc/16/40/79/519164079.db2.gz OPFCLVCHDDQQSX-UHFFFAOYSA-N 0 0 447.630 3.570 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCCS(=O)(=O)c1ccccc1 ZINC000040024289 519190864 /nfs/dbraw/zinc/19/08/64/519190864.db2.gz KIKLIPDLANPESQ-UHFFFAOYSA-N 0 0 433.530 3.748 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)CCc3cc(OC)cc(OC)c3)n2)n[nH]c1=S ZINC000012791172 519193172 /nfs/dbraw/zinc/19/31/72/519193172.db2.gz PIIOAABZHCKRLB-UHFFFAOYSA-N 0 0 445.570 3.762 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccc(Cl)cc2c1=O ZINC000009091930 519211941 /nfs/dbraw/zinc/21/19/41/519211941.db2.gz CXKHEFPIKWCKHT-UHFFFAOYSA-N 0 0 445.928 3.984 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(OC)cc1 ZINC000009500221 519217102 /nfs/dbraw/zinc/21/71/02/519217102.db2.gz JCGZYDYRKHRBOM-UHFFFAOYSA-N 0 0 437.525 3.829 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nc2ccccc2c1=O ZINC000017231576 519258372 /nfs/dbraw/zinc/25/83/72/519258372.db2.gz JZOBWOQFFIRPJI-OAHLLOKOSA-N 0 0 433.533 3.855 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(F)c(F)c2)c1C ZINC000064813843 519269577 /nfs/dbraw/zinc/26/95/77/519269577.db2.gz KPXUGIQBIGFUAF-UHFFFAOYSA-N 0 0 449.461 3.820 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccccc2OC)c1C ZINC000021807197 519270404 /nfs/dbraw/zinc/27/04/04/519270404.db2.gz RJCQLFCFYPCYOE-UHFFFAOYSA-N 0 0 443.507 3.632 50 30 IHEARN CC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000020568744 519366264 /nfs/dbraw/zinc/36/62/64/519366264.db2.gz UMHMIBQXIRSSMX-JOCHJYFZSA-N 0 0 436.474 3.932 50 30 IHEARN CC(=O)Nc1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1 ZINC000113563846 519721101 /nfs/dbraw/zinc/72/11/01/519721101.db2.gz MHDNIVWXCFJOMN-QGZVFWFLSA-N 0 0 441.900 3.613 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020442127 519840346 /nfs/dbraw/zinc/84/03/46/519840346.db2.gz FIVSRGPVXPMJLG-QHCPKHFHSA-N 0 0 449.551 3.506 50 30 IHEARN CCCN1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(OC)cc5)nc4c23)C1 ZINC000020548660 519864084 /nfs/dbraw/zinc/86/40/84/519864084.db2.gz BFERIROOLNCHMP-BHGWPJFGSA-N 0 0 436.541 3.666 50 30 IHEARN CCCCCCCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100670877 520048878 /nfs/dbraw/zinc/04/88/78/520048878.db2.gz DUERPBQCRSGWFP-WGOQTCKBSA-N 0 0 440.548 3.629 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036257845 520535214 /nfs/dbraw/zinc/53/52/14/520535214.db2.gz AXGZIASPAQCIST-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOc1c(Br)cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)cc1OC ZINC000097993477 520588700 /nfs/dbraw/zinc/58/87/00/520588700.db2.gz CRPWEFNLZMTXNV-JYRVWZFOSA-N 0 0 437.311 3.910 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@@H]2[C@H]1[C@H]2C(F)(F)F ZINC000252673690 520652442 /nfs/dbraw/zinc/65/24/42/520652442.db2.gz RKMMQAABWDTORM-LKTVYLICSA-N 0 0 433.224 3.507 50 30 IHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002249598 520681090 /nfs/dbraw/zinc/68/10/90/520681090.db2.gz KFQJMHJDNNFXKU-MZJWZYIUSA-N 0 0 446.511 3.596 50 30 IHEARN CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)[C@H](C#N)c3ccccc3)nc2c1 ZINC000006147769 520694048 /nfs/dbraw/zinc/69/40/48/520694048.db2.gz ITRDQMJNEHGLLH-QGZVFWFLSA-N 0 0 442.566 3.610 50 30 IHEARN CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1 ZINC000019731669 520818197 /nfs/dbraw/zinc/81/81/97/520818197.db2.gz CTFLKYDGUBRDOA-NRFANRHFSA-N 0 0 440.452 3.777 50 30 IHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000010272059 521032021 /nfs/dbraw/zinc/03/20/21/521032021.db2.gz VPDXFCDTVAJBHY-ODGFMFMFSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN CCOc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972275 521032270 /nfs/dbraw/zinc/03/22/70/521032270.db2.gz JZNGILPDWRRDMP-UHFFFAOYSA-N 0 0 448.571 3.900 50 30 IHEARN CCOC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000008435063 521090347 /nfs/dbraw/zinc/09/03/47/521090347.db2.gz DLNWQENGZDNWIT-YLGULPNKSA-N 0 0 438.524 3.752 50 30 IHEARN CCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(OC(F)F)cc1 ZINC000013145579 521353844 /nfs/dbraw/zinc/35/38/44/521353844.db2.gz ODOFIYSORJTUBL-MRXNPFEDSA-N 0 0 431.439 3.503 50 30 IHEARN CCc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000013001934 521776678 /nfs/dbraw/zinc/77/66/78/521776678.db2.gz IBMGGEQGHXUVLO-UHFFFAOYSA-N 0 0 429.542 3.517 50 30 IHEARN COc1cc(/C=C\C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Br)c1O ZINC000096298645 521981225 /nfs/dbraw/zinc/98/12/25/521981225.db2.gz LGMNQRXHBGQCMA-WTKPLQERSA-N 0 0 434.286 3.526 50 30 IHEARN COc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC ZINC000001306791 522002725 /nfs/dbraw/zinc/00/27/25/522002725.db2.gz HNBNROMVFQBREH-CVKSISIWSA-N 0 0 445.475 3.884 50 30 IHEARN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2cccc(F)c2F)c1 ZINC000082087986 522139837 /nfs/dbraw/zinc/13/98/37/522139837.db2.gz WGLPYOQRGZXJTA-HXUWFJFHSA-N 0 0 442.422 3.676 50 30 IHEARN COc1cc(OC)c([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323094 522836210 /nfs/dbraw/zinc/83/62/10/522836210.db2.gz YMBHZJNKCBRMFF-BIBXISHDSA-N 0 0 438.440 3.668 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000106340699 522898162 /nfs/dbraw/zinc/89/81/62/522898162.db2.gz IEEUZSVOEVZJAU-PWRODBHTSA-N 0 0 448.450 3.823 50 30 IHEARN COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000000815993 522952538 /nfs/dbraw/zinc/95/25/38/522952538.db2.gz FGJPPBSBUSHNKV-QHCPKHFHSA-N 0 0 438.524 3.601 50 30 IHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(F)ccc2F)cc(OC)c1OC ZINC000013568541 522956020 /nfs/dbraw/zinc/95/60/20/522956020.db2.gz JHWULLYKSOPCIW-WBMJQRKESA-N 0 0 443.446 3.995 50 30 IHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1 ZINC000017095014 523180039 /nfs/dbraw/zinc/18/00/39/523180039.db2.gz DQONXCVXBNXHOL-MSXFZWOLSA-N 0 0 426.542 3.940 50 30 IHEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(Br)s2)cc1OC ZINC000001476013 523255255 /nfs/dbraw/zinc/25/52/55/523255255.db2.gz MIQIUXTXHQQDEW-CAOOACKPSA-N 0 0 425.333 3.957 50 30 IHEARN CCn1cc(/C=C/C(=O)/C(=C/c2cn(CC)nc2C)n2nc(C)c([N+](=O)[O-])c2C)c(C)n1 ZINC000020606099 523302933 /nfs/dbraw/zinc/30/29/33/523302933.db2.gz WOXFNRWXSSCETR-XXJPQEPQSA-N 0 0 437.504 3.738 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c(OC)c1 ZINC000102737503 523378228 /nfs/dbraw/zinc/37/82/28/523378228.db2.gz JDPXWAQGTGZLNI-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1 ZINC000019633807 523667565 /nfs/dbraw/zinc/66/75/65/523667565.db2.gz SWNBIJGPZMNYEY-XFPJRNFQSA-N 0 0 441.499 3.925 50 30 IHEARN CN1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)CC1 ZINC000020472216 523876450 /nfs/dbraw/zinc/87/64/50/523876450.db2.gz YTOKHBBGHBWMJV-UHFFFAOYSA-N 0 0 438.450 3.644 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000169693539 524008054 /nfs/dbraw/zinc/00/80/54/524008054.db2.gz YDPREGGQZUTJRB-JHUWSKFTSA-N 0 0 441.524 3.650 50 30 IHEARN COc1ccc(CN2C(=O)CS/C2=N\N=C\c2cc(Br)ccc2OC)cc1 ZINC000013618116 524019746 /nfs/dbraw/zinc/01/97/46/524019746.db2.gz YBVQKPOCTDHEDI-QLBZYLJCSA-N 0 0 448.342 3.932 50 30 IHEARN COCCOc1ccc(Br)cc1C(=O)N=C(N)NC1CCCCCCC1 ZINC000043190967 524041686 /nfs/dbraw/zinc/04/16/86/524041686.db2.gz AKFVEPGVJWBFBG-UHFFFAOYSA-N 0 0 426.355 3.632 50 30 IHEARN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(C)cc3)nc2C#N)CC1 ZINC000012418596 524344293 /nfs/dbraw/zinc/34/42/93/524344293.db2.gz MKTUJQMYTBNUOM-VAWYXSNFSA-N 0 0 428.492 3.996 50 30 IHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(Cl)c2)c1 ZINC000021532062 524410006 /nfs/dbraw/zinc/41/00/06/524410006.db2.gz SULAYXVTAXXKSY-UHFFFAOYSA-N 0 0 426.933 3.972 50 30 IHEARN Cc1ccc(NC(=O)CN2c3ccccc3C(=NNc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000013550319 525060888 /nfs/dbraw/zinc/06/08/88/525060888.db2.gz AGBLSLOCMLPLGR-ROMGYVFFSA-N 0 0 429.436 3.705 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c(OC)c1OC ZINC000065164970 525227223 /nfs/dbraw/zinc/22/72/23/525227223.db2.gz VGMWRDROHNOZLY-MRXNPFEDSA-N 0 0 430.530 3.684 50 30 IHEARN CS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)Nc2cccc(C#N)c2)c1 ZINC000035769610 525230931 /nfs/dbraw/zinc/23/09/31/525230931.db2.gz NOLXIOOZMPDPHI-UHFFFAOYSA-N 0 0 425.466 3.724 50 30 IHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000013568666 525236848 /nfs/dbraw/zinc/23/68/48/525236848.db2.gz ITYMFLYXARBMID-YJBOKZPZSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c(OC)c1OC ZINC000065164968 525394047 /nfs/dbraw/zinc/39/40/47/525394047.db2.gz VGMWRDROHNOZLY-INIZCTEOSA-N 0 0 430.530 3.684 50 30 IHEARN Cc1ccc(S(=O)(=O)NC(=NCc2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000018115607 525514032 /nfs/dbraw/zinc/51/40/32/525514032.db2.gz QAEDGQRVXDQPSN-UHFFFAOYSA-N 0 0 443.960 3.811 50 30 IHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2ccc3c(c2)CCC(=O)N3)c1C#N ZINC000021535278 525679225 /nfs/dbraw/zinc/67/92/25/525679225.db2.gz UUFMMTWIEKSRIX-UHFFFAOYSA-N 0 0 442.475 3.646 50 30 IHEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1 ZINC000012564431 525903441 /nfs/dbraw/zinc/90/34/41/525903441.db2.gz UFOFKXCYBNDRIB-JTSKRJEESA-N 0 0 426.590 3.711 50 30 IHEARN Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCC2)cc1 ZINC000012564427 525903877 /nfs/dbraw/zinc/90/38/77/525903877.db2.gz UFOFKXCYBNDRIB-VGSWGCGISA-N 0 0 426.590 3.711 50 30 IHEARN Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000012695435 526168913 /nfs/dbraw/zinc/16/89/13/526168913.db2.gz NBWDJWPZBYTPSD-CQSZACIVSA-N 0 0 429.318 3.527 50 30 IHEARN Cc1ccc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1NS(C)(=O)=O ZINC000012521153 526230202 /nfs/dbraw/zinc/23/02/02/526230202.db2.gz RGEORSBHTHYDHI-UHFFFAOYSA-N 0 0 426.523 3.538 50 30 IHEARN C[C@@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 ZINC000009469428 526239361 /nfs/dbraw/zinc/23/93/61/526239361.db2.gz XZPLQZJRCVYEEG-INIZCTEOSA-N 0 0 439.566 3.723 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000009424675 526268417 /nfs/dbraw/zinc/26/84/17/526268417.db2.gz AESZQOCNTVTVDI-HSZRJFAPSA-N 0 0 442.471 3.674 50 30 IHEARN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000024608705 526481720 /nfs/dbraw/zinc/48/17/20/526481720.db2.gz NCNJKAYSYYPDSI-UHFFFAOYSA-N 0 0 431.945 3.587 50 30 IHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000022405518 526496616 /nfs/dbraw/zinc/49/66/16/526496616.db2.gz ZVFLMHRNAPOOEX-KRWDZBQOSA-N 0 0 428.316 3.704 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)Nc2nccs2)c(C#N)c1-c1ccccc1Cl ZINC000020189633 526528415 /nfs/dbraw/zinc/52/84/15/526528415.db2.gz GZOZVELSKHAFPS-UHFFFAOYSA-N 0 0 426.914 3.915 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009580333 526606475 /nfs/dbraw/zinc/60/64/75/526606475.db2.gz SMDMXUJVZPSMEZ-XCJAOTHZSA-N 0 0 434.970 3.574 50 30 IHEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000012419021 526784932 /nfs/dbraw/zinc/78/49/32/526784932.db2.gz VRQXPCOCBUVWSY-UHFFFAOYSA-N 0 0 444.447 3.941 50 30 IHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccnc1 ZINC000021721954 526827301 /nfs/dbraw/zinc/82/73/01/526827301.db2.gz HAQKWQIOLOKTAA-RUZDIDTESA-N 0 0 428.492 3.971 50 30 IHEARN O=C(CSc1ccccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1)NC1CC1 ZINC000012912471 527043396 /nfs/dbraw/zinc/04/33/96/527043396.db2.gz DDSANMPTNRSXTO-UHFFFAOYSA-N 0 0 432.467 3.858 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(SC(F)F)cc1 ZINC000040039146 527370847 /nfs/dbraw/zinc/37/08/47/527370847.db2.gz QQWCYKLPNFFHIQ-UHFFFAOYSA-N 0 0 425.482 3.724 50 30 IHEARN O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)Nc1ccccc1 ZINC000056949798 527477486 /nfs/dbraw/zinc/47/74/86/527477486.db2.gz OPBAXCZTTMINBP-UHFFFAOYSA-N 0 0 437.471 3.768 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cc(C)ccc1C ZINC000032972439 527628202 /nfs/dbraw/zinc/62/82/02/527628202.db2.gz YEIADLHJHHDRJK-UHFFFAOYSA-N 0 0 433.512 3.781 50 30 IHEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000000815936 555562521 /nfs/dbraw/zinc/56/25/21/555562521.db2.gz DWMQTIUHYJUYHR-OAQYLSRUSA-N 0 0 432.923 3.942 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001161290 555662069 /nfs/dbraw/zinc/66/20/69/555662069.db2.gz ANLPILJLRSURTD-OAQYLSRUSA-N 0 0 445.431 3.777 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203735 555679667 /nfs/dbraw/zinc/67/96/67/555679667.db2.gz ZHRONQWFOSFDES-DYESRHJHSA-N 0 0 440.496 3.921 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000002784286 555820173 /nfs/dbraw/zinc/82/01/73/555820173.db2.gz ZHSRUSMLCHYICW-OAQYLSRUSA-N 0 0 429.513 3.585 50 30 IHEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4cccc(C)c4)n32)C[C@@H]1C ZINC000034707727 555822506 /nfs/dbraw/zinc/82/25/06/555822506.db2.gz VLPSDILNCBLRPK-SFHVURJKSA-N 0 0 441.539 3.659 50 30 IHEARN C=CCO[C@H](CN1CCN(C(=O)Nc2ccc(OC)cc2)CC1)c1cccc(OC)c1 ZINC000034915563 555930275 /nfs/dbraw/zinc/93/02/75/555930275.db2.gz XCVSWJMYPJJOGT-HSZRJFAPSA-N 0 0 425.529 3.797 50 30 IHEARN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Cl)c1O ZINC000004119385 555964129 /nfs/dbraw/zinc/96/41/29/555964129.db2.gz XEAHUSFUKXXBIR-OEAKJJBVSA-N 0 0 445.955 3.666 50 30 IHEARN COc1ccc([C@@H](O)C(=NNc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1 ZINC000005401285 556051052 /nfs/dbraw/zinc/05/10/52/556051052.db2.gz OYGOVYKLPFYIKN-FILJVYHVSA-N 0 0 445.435 3.802 50 30 IHEARN COc1cccc(C(=O)N=C(Nc2cc(OC)ccc2OC)Nc2nc(C)cc(C)n2)c1 ZINC000006194575 556080030 /nfs/dbraw/zinc/08/00/30/556080030.db2.gz VKFZNNMGGHDCCX-UHFFFAOYSA-N 0 0 435.484 3.840 50 30 IHEARN COc1ccc(C(=N)NOC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1OC ZINC000006672649 556100541 /nfs/dbraw/zinc/10/05/41/556100541.db2.gz HTKGMQDDIXUEQQ-UHFFFAOYSA-N 0 0 433.675 3.907 50 30 IHEARN Cc1cccc2c3nnc(N=NCc4cc(I)ccc4O)nc3[nH]c21 ZINC000008384596 556160310 /nfs/dbraw/zinc/16/03/10/556160310.db2.gz CMKLSJNEXVNPGC-UFWORHAWSA-N 0 0 444.236 3.571 50 30 IHEARN CCCC[C@@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccccc2)NC1=O ZINC000008400510 556166214 /nfs/dbraw/zinc/16/62/14/556166214.db2.gz WLYXFXLRHDVTNN-KWJZBXMYSA-N 0 0 445.566 3.874 50 30 IHEARN CCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008434865 556173112 /nfs/dbraw/zinc/17/31/12/556173112.db2.gz ISYUPUVXDIHCHV-UHFFFAOYSA-N 0 0 428.558 3.759 50 30 IHEARN O=C1c2ccccc2C(=O)C(N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)=C1Cl ZINC000009007672 556240204 /nfs/dbraw/zinc/24/02/04/556240204.db2.gz GNOLONAQXJLMPA-UHFFFAOYSA-N 0 0 432.263 3.900 50 30 IHEARN COc1ccc(-c2nnc(S/C(=N/Nc3ccc([N+](=O)[O-])cc3)C(C)=O)n2C)cc1 ZINC000013810523 556311839 /nfs/dbraw/zinc/31/18/39/556311839.db2.gz QUZKDNUHYFILKO-RELWKKBWSA-N 0 0 426.458 3.506 50 30 IHEARN C=CCn1c(SC[C@@H](O)COc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000032750913 556313145 /nfs/dbraw/zinc/31/31/45/556313145.db2.gz TYGXPOWONFEQSF-JXFKEZNVSA-N 0 0 443.500 3.648 50 30 IHEARN CN(C)/C=C1\S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O ZINC000013843606 556318183 /nfs/dbraw/zinc/31/81/83/556318183.db2.gz PSLQEVQSCQLENB-SOBIRXOSSA-N 0 0 427.979 3.696 50 30 IHEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3F)c2)C1 ZINC000032860238 556447108 /nfs/dbraw/zinc/44/71/08/556447108.db2.gz HFTJACFUCHXKGM-HOTGVXAUSA-N 0 0 430.501 3.721 50 30 IHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)NCc1ccc(Cl)cc1Cl ZINC000032878743 556501871 /nfs/dbraw/zinc/50/18/71/556501871.db2.gz KEIAGICPCAMGNI-JOCHJYFZSA-N 0 0 444.318 3.775 50 30 IHEARN Cc1c(/N=C2/c3ccccc3N(CN3CCC[C@@H](C)C3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000015218349 556511757 /nfs/dbraw/zinc/51/17/57/556511757.db2.gz KBFOETJIKIEJPB-XQJGLGPESA-N 0 0 443.551 3.641 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015306613 556517846 /nfs/dbraw/zinc/51/78/46/556517846.db2.gz MNLPKDSJBRFWGA-WBMJQRKESA-N 0 0 437.345 3.812 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000015952848 556569064 /nfs/dbraw/zinc/56/90/64/556569064.db2.gz AFMUKYGHMBPTNZ-RSDPBLMXSA-N 0 0 449.503 3.776 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000033936402 556570025 /nfs/dbraw/zinc/57/00/25/556570025.db2.gz BCXXITKLCFHEPT-YFZFPPMRSA-N 0 0 441.524 3.650 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000015973633 556570352 /nfs/dbraw/zinc/57/03/52/556570352.db2.gz FYBMPRSAOAXPTO-QFIPXVFZSA-N 0 0 446.507 3.734 50 30 IHEARN N#Cc1ccccc1OCC(=O)Nc1cc2c(cc1NC(=O)c1cccs1)OCCO2 ZINC000072309598 556572533 /nfs/dbraw/zinc/57/25/33/556572533.db2.gz DOVWBJSWQPUWCP-UHFFFAOYSA-N 0 0 435.461 3.661 50 30 IHEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973636 556594572 /nfs/dbraw/zinc/59/45/72/556594572.db2.gz QMBVGUVVTMFEQN-UHFFFAOYSA-N 0 0 437.519 3.934 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1 ZINC000003367860 556604513 /nfs/dbraw/zinc/60/45/13/556604513.db2.gz ULSMGQZUGSDQTK-UHFFFAOYSA-N 0 0 440.525 3.888 50 30 IHEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000033806880 556636593 /nfs/dbraw/zinc/63/65/93/556636593.db2.gz AJEAFVHEYLIPIE-UHFFFAOYSA-N 0 0 438.549 3.994 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1ccco1 ZINC000016807344 556644503 /nfs/dbraw/zinc/64/45/03/556644503.db2.gz LAAISLTYMUATIH-JOCHJYFZSA-N 0 0 447.443 3.838 50 30 IHEARN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1 ZINC000017096418 556660258 /nfs/dbraw/zinc/66/02/58/556660258.db2.gz YBVGUUCQFWNNDT-LPYMAVHISA-N 0 0 429.429 3.625 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccccc1OC ZINC000003364119 556661194 /nfs/dbraw/zinc/66/11/94/556661194.db2.gz JVSHFBOCIQCEDL-UHFFFAOYSA-N 0 0 440.525 3.888 50 30 IHEARN N=C(NN=Cc1ccccc1F)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000000830238 556700314 /nfs/dbraw/zinc/70/03/14/556700314.db2.gz GIRNHMIRISEXPA-GTQIFZCBSA-N 0 0 449.305 3.512 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1 ZINC000221572321 556723993 /nfs/dbraw/zinc/72/39/93/556723993.db2.gz DUKLYTACAROTGN-HLAWJBBLSA-N 0 0 448.450 3.823 50 30 IHEARN O=C(c1ccc2[nH]cnc2c1)N1CC[C@]2(C1)NCc1ccccc1NC2=NC1CCCC1 ZINC000097942157 556812914 /nfs/dbraw/zinc/81/29/14/556812914.db2.gz SLHIQUGOJXIFRK-RUZDIDTESA-N 0 0 428.540 3.704 50 30 IHEARN O=C(N1CCN(c2ccc(F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944598 556815121 /nfs/dbraw/zinc/81/51/21/556815121.db2.gz VSTJQRFJSTZILK-UHFFFAOYSA-N 0 0 426.254 3.943 50 30 IHEARN CC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000034378075 556825447 /nfs/dbraw/zinc/82/54/47/556825447.db2.gz ZPDGXCIMQQTTNE-WTLZDUFCSA-N 0 0 427.526 3.957 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)cc1Cl)OC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000019857215 556931537 /nfs/dbraw/zinc/93/15/37/556931537.db2.gz FSPJMFLBDJUDIG-SWLSCSKDSA-N 0 0 437.345 3.812 50 30 IHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NCc1ccccn1 ZINC000046126562 557038121 /nfs/dbraw/zinc/03/81/21/557038121.db2.gz AJBHPMBJRFPBGG-UHFFFAOYSA-N 0 0 431.496 3.755 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046129872 557039573 /nfs/dbraw/zinc/03/95/73/557039573.db2.gz ZALZJFLPZYTEIV-SFHVURJKSA-N 0 0 444.919 3.684 50 30 IHEARN COc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@@H]2CCCO2)cc1Cl ZINC000046131420 557039904 /nfs/dbraw/zinc/03/99/04/557039904.db2.gz FGBLMPKIWNOGFR-SFHVURJKSA-N 0 0 444.919 3.684 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2Cl)cc1 ZINC000046131953 557040214 /nfs/dbraw/zinc/04/02/14/557040214.db2.gz ANBQLSWAWKXBRD-KRWDZBQOSA-N 0 0 429.904 3.812 50 30 IHEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)cc1 ZINC000046134366 557040985 /nfs/dbraw/zinc/04/09/85/557040985.db2.gz FFRBDLOPEWQPMC-UHFFFAOYSA-N 0 0 438.572 3.523 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1nnnn1-c1ccccc1)CCCC3 ZINC000017652926 557105356 /nfs/dbraw/zinc/10/53/56/557105356.db2.gz AIKUQGDFDRADAF-UHFFFAOYSA-N 0 0 436.566 3.791 50 30 IHEARN N#C[C@]1([C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000585152448 557113056 /nfs/dbraw/zinc/11/30/56/557113056.db2.gz FXQIMPSDJGMJQX-OSPHWJPCSA-N 0 0 430.464 3.546 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 ZINC000024765726 557134972 /nfs/dbraw/zinc/13/49/72/557134972.db2.gz UNHZXEKJRBCFJJ-UHFFFAOYSA-N 0 0 446.598 3.640 50 30 IHEARN Cc1cc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000024770384 557136802 /nfs/dbraw/zinc/13/68/02/557136802.db2.gz UIWYSHOSTYRQTF-UHFFFAOYSA-N 0 0 445.548 3.615 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nnc(C)s1 ZINC000009263865 557185230 /nfs/dbraw/zinc/18/52/30/557185230.db2.gz PPTIPDFBCHDEPT-UHFFFAOYSA-N 0 0 430.559 3.551 50 30 IHEARN C=CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000100874274 557196709 /nfs/dbraw/zinc/19/67/09/557196709.db2.gz OBMASQXYLPVXMZ-VZCXRCSSSA-N 0 0 435.958 3.534 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000100914871 557200232 /nfs/dbraw/zinc/20/02/32/557200232.db2.gz YHNAOFDLFSVMGF-HLAWJBBLSA-N 0 0 430.460 3.684 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000169702918 557210521 /nfs/dbraw/zinc/21/05/21/557210521.db2.gz BPOSQZXVLJVTMY-JHUWSKFTSA-N 0 0 441.524 3.650 50 30 IHEARN Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)cc1 ZINC000024927957 557231488 /nfs/dbraw/zinc/23/14/88/557231488.db2.gz WASZSPLKTDBNFN-UHFFFAOYSA-N 0 0 426.523 3.563 50 30 IHEARN Cc1ccc(CN=Nc2nc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 ZINC000026779602 557248473 /nfs/dbraw/zinc/24/84/73/557248473.db2.gz LTRNVLBHLFCQCQ-HYARGMPZSA-N 0 0 442.566 3.585 50 30 IHEARN O=C1CCCC2=Nc3nnnn3[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C12 ZINC000014241877 557260012 /nfs/dbraw/zinc/26/00/12/557260012.db2.gz FTFOGLWCFVGGTL-QFIPXVFZSA-N 0 0 427.443 3.687 50 30 IHEARN CN=C(Nc1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100567296 557264834 /nfs/dbraw/zinc/26/48/34/557264834.db2.gz QDXOOXVGJLXHTL-MRXNPFEDSA-N 0 0 448.342 3.730 50 30 IHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)cc2)c1 ZINC000027662444 557268865 /nfs/dbraw/zinc/26/88/65/557268865.db2.gz GMHJHBXOZBXRPJ-JOCHJYFZSA-N 0 0 431.492 3.874 50 30 IHEARN O=S(=O)(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008386388 557269680 /nfs/dbraw/zinc/26/96/80/557269680.db2.gz OGTHGBLHCKHMNO-UHFFFAOYSA-N 0 0 444.319 3.564 50 30 IHEARN CCn1nnc2cc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3-c3ccccc3)ccc21 ZINC000014045190 557291402 /nfs/dbraw/zinc/29/14/02/557291402.db2.gz MSGHWFPVQHEJNN-UHFFFAOYSA-N 0 0 442.479 3.526 50 30 IHEARN N=C(NN=Cc1ccccc1O)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000102104371 557312419 /nfs/dbraw/zinc/31/24/19/557312419.db2.gz PQUFGJUBXHHMJM-XUMUCCENSA-N 0 0 437.308 3.623 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1 ZINC000102484049 557330869 /nfs/dbraw/zinc/33/08/69/557330869.db2.gz ZGWJSHMZTUDSID-HOGKFDNTSA-N 0 0 431.492 3.712 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102498327 557336713 /nfs/dbraw/zinc/33/67/13/557336713.db2.gz OCWZYZHRFWRRSI-MOBKVPTQSA-N 0 0 431.492 3.794 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000024971424 557339699 /nfs/dbraw/zinc/33/96/99/557339699.db2.gz BNPLWZCVKZOIDR-UHFFFAOYSA-N 0 0 443.488 3.711 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102536938 557345738 /nfs/dbraw/zinc/34/57/38/557345738.db2.gz IBVXAYVZLGKSLE-MRJHHRETSA-N 0 0 435.432 3.624 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102541597 557348437 /nfs/dbraw/zinc/34/84/37/557348437.db2.gz QOWBBKLGJYYQST-BGJULJLKSA-N 0 0 442.471 3.733 50 30 IHEARN COc1cccc(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccccc3)CC2)c1 ZINC000102590315 557356906 /nfs/dbraw/zinc/35/69/06/557356906.db2.gz IQVYZAPXOLBOBS-UHFFFAOYSA-N 0 0 444.535 3.993 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102646170 557363834 /nfs/dbraw/zinc/36/38/34/557363834.db2.gz AQGGKSFLOJZXKI-FIMCBBJJSA-N 0 0 449.503 3.643 50 30 IHEARN N#Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000023757510 557375687 /nfs/dbraw/zinc/37/56/87/557375687.db2.gz XXRTWDJBSLGACB-UHFFFAOYSA-N 0 0 443.878 3.737 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c(OC)c1 ZINC000102743826 557376973 /nfs/dbraw/zinc/37/69/73/557376973.db2.gz GVYFYOUYDMGVDW-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3)ccc2O1 ZINC000102771382 557381682 /nfs/dbraw/zinc/38/16/82/557381682.db2.gz ZQJSTVBQLVGSRC-DTHYWBCPSA-N 0 0 443.503 3.719 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102771369 557381765 /nfs/dbraw/zinc/38/17/65/557381765.db2.gz XOTNVCWDHJNBHT-PMLJWHLSSA-N 0 0 431.444 3.931 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102804351 557386536 /nfs/dbraw/zinc/38/65/36/557386536.db2.gz CCAAXQHUFXNFRH-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102797517 557388945 /nfs/dbraw/zinc/38/89/45/557388945.db2.gz LFCSKPMAOBGCJJ-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102800277 557390053 /nfs/dbraw/zinc/39/00/53/557390053.db2.gz WRHRYLDKCZSFHV-ISYIFQNYSA-N 0 0 442.855 3.849 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102875716 557396840 /nfs/dbraw/zinc/39/68/40/557396840.db2.gz RRQTXOGHQAIERC-ISYIFQNYSA-N 0 0 442.855 3.849 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102875858 557397240 /nfs/dbraw/zinc/39/72/40/557397240.db2.gz MEZJMNZCOBSUIE-HOGKFDNTSA-N 0 0 429.476 3.887 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102883907 557409090 /nfs/dbraw/zinc/40/90/90/557409090.db2.gz DHLJZMXTBHFYOZ-JBCNATCCSA-N 0 0 446.463 3.612 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000102925956 557410115 /nfs/dbraw/zinc/41/01/15/557410115.db2.gz VAUSENIJFDAUTF-UYAGBXLBSA-N 0 0 427.884 3.949 50 30 IHEARN C=C(Br)CN/C=C1\c2ccccc2C(=O)N(c2ccc(OC)c(OC)c2)C1=O ZINC000104155721 557451333 /nfs/dbraw/zinc/45/13/33/557451333.db2.gz LUZTWSZXWXMROI-SFQUDFHCSA-N 0 0 443.297 3.730 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@H](c3ccccc3)C2)o1 ZINC000012031074 557524238 /nfs/dbraw/zinc/52/42/38/557524238.db2.gz ACBIRMGVYNRQAS-VWLOTQADSA-N 0 0 444.531 3.768 50 30 IHEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1 ZINC000108498222 557543003 /nfs/dbraw/zinc/54/30/03/557543003.db2.gz KNFCDTPRASSALT-IHPCNDPISA-N 0 0 428.458 3.801 50 30 IHEARN COc1cc(NC(=NC(=O)c2cccc(C)c2)NCc2ccncc2)cc(OC)c1OC ZINC000045940464 557548850 /nfs/dbraw/zinc/54/88/50/557548850.db2.gz MQBYQTMVJPRQHH-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN CCCC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000019707126 563022827 /nfs/dbraw/zinc/02/28/27/563022827.db2.gz SKGXDQPJZPABQU-UHFFFAOYSA-N 0 0 432.568 3.844 50 30 IHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1 ZINC000044973775 568625422 /nfs/dbraw/zinc/62/54/22/568625422.db2.gz ZKSPHWWGAJXRFO-KRWDZBQOSA-N 0 0 425.510 3.617 50 30 IHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cnn(C)c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000001088166 568658345 /nfs/dbraw/zinc/65/83/45/568658345.db2.gz FVBRIGWUNAIOLS-HOYKHHGWSA-N 0 0 439.519 3.815 50 30 IHEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000044167734 568749388 /nfs/dbraw/zinc/74/93/88/568749388.db2.gz OHWVBRZRSSDEGN-UHFFFAOYSA-N 0 0 442.519 3.930 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc(CC)cc2c1=O ZINC000003572763 568750859 /nfs/dbraw/zinc/75/08/59/568750859.db2.gz YMZWHYDIXCCPFW-UHFFFAOYSA-N 0 0 441.534 3.512 50 30 IHEARN O=S1(=O)N=C(N(CCO)/N=C/c2c3ccccc3cc3ccccc32)c2ccccc21 ZINC000003642127 568752442 /nfs/dbraw/zinc/75/24/42/568752442.db2.gz ZFQYNXDMKYSTPX-PCLIKHOPSA-N 0 0 429.501 3.770 50 30 IHEARN Cn1cccc1CN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000218541001 568759842 /nfs/dbraw/zinc/75/98/42/568759842.db2.gz ZIMHCRQTKFNPLE-UHFFFAOYSA-N 0 0 429.343 3.623 50 30 IHEARN N#Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000263619634 568778402 /nfs/dbraw/zinc/77/84/02/568778402.db2.gz ZRUXYVUAFYTXAB-UHFFFAOYSA-N 0 0 427.913 3.991 50 30 IHEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2Cl)cc1 ZINC000046131957 568788672 /nfs/dbraw/zinc/78/86/72/568788672.db2.gz ANBQLSWAWKXBRD-QGZVFWFLSA-N 0 0 429.904 3.812 50 30 IHEARN Cc1ccc(/C=N/n2nnc(C(=O)NCc3ccccc3)c2OCc2ccccc2)cc1 ZINC000001418402 568790954 /nfs/dbraw/zinc/79/09/54/568790954.db2.gz UKDUHSRSDBUKEL-WPWMEQJKSA-N 0 0 425.492 3.978 50 30 IHEARN CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000015613147 568799565 /nfs/dbraw/zinc/79/95/65/568799565.db2.gz HHVKBEKGFRYDOM-HSZRJFAPSA-N 0 0 439.581 3.863 50 30 IHEARN C=CCN1C(=O)C(=O)N(CC(=O)N([C@@H](C)c2ccc(F)cc2)C2CCC(CC)CC2)C1=O ZINC000084735448 568800474 /nfs/dbraw/zinc/80/04/74/568800474.db2.gz ULYNZUZIYBMWBI-VXESANQCSA-N 0 0 443.519 3.661 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 ZINC000013839808 568824452 /nfs/dbraw/zinc/82/44/52/568824452.db2.gz KAVINLVSHWCQNV-UHFFFAOYSA-N 0 0 428.532 3.949 50 30 IHEARN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1csc(C)n1)C2 ZINC000014540709 568826347 /nfs/dbraw/zinc/82/63/47/568826347.db2.gz WDQAUSGONKHFID-IBGZPJMESA-N 0 0 427.618 3.840 50 30 IHEARN Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)C#Cc4ccccc4)CC3)cc2)n1 ZINC000015068006 568828035 /nfs/dbraw/zinc/82/80/35/568828035.db2.gz XVBUIUDRXMIHPW-UHFFFAOYSA-N 0 0 426.520 3.718 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCc1ccccc1)CCC3 ZINC000000628457 568832079 /nfs/dbraw/zinc/83/20/79/568832079.db2.gz WNEGCYVKFGQOOG-UHFFFAOYSA-N 0 0 425.579 3.584 50 30 IHEARN C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001114681 568832940 /nfs/dbraw/zinc/83/29/40/568832940.db2.gz TTYDYLUSOHRGQH-IBGZPJMESA-N 0 0 427.501 3.741 50 30 IHEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 ZINC000001112066 568833144 /nfs/dbraw/zinc/83/31/44/568833144.db2.gz KUROUHHVQHXYLJ-HSZRJFAPSA-N 0 0 449.304 3.680 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006156997 568848249 /nfs/dbraw/zinc/84/82/49/568848249.db2.gz ZXPPCUMGQXIGHS-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176916 568852440 /nfs/dbraw/zinc/85/24/40/568852440.db2.gz VNSXIHCHNYGLLH-JOCHJYFZSA-N 0 0 446.459 3.583 50 30 IHEARN C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(OC)c1 ZINC000020109784 568855757 /nfs/dbraw/zinc/85/57/57/568855757.db2.gz KAWSYYYQYHMXRS-NRFANRHFSA-N 0 0 430.976 3.947 50 30 IHEARN COc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1 ZINC000030679082 568895759 /nfs/dbraw/zinc/89/57/59/568895759.db2.gz TUXJDWUWXBVQKH-OVCLIPMQSA-N 0 0 427.526 3.598 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2ccccc2O)C[C@H]1C ZINC000524729087 568903533 /nfs/dbraw/zinc/90/35/33/568903533.db2.gz CCPDBAPMZVCAEF-XFNZEKPQSA-N 0 0 429.856 3.982 50 30 biogenic IHEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC1(CS(C)(=O)=O)CC1 ZINC000089484226 568926815 /nfs/dbraw/zinc/92/68/15/568926815.db2.gz NNJIYPFYSQZZIM-UHFFFAOYSA-N 0 0 427.979 3.613 50 30 IHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccccc2OC)CC1 ZINC000064473617 568930557 /nfs/dbraw/zinc/93/05/57/568930557.db2.gz QPDJQMDDVQEASS-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn31)CCCC2 ZINC000036618992 569124563 /nfs/dbraw/zinc/12/45/63/569124563.db2.gz NEVUXTBVOFBFII-UHFFFAOYSA-N 0 0 445.464 3.764 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3cccc(F)c3)S2)cc1 ZINC000252588953 569191742 /nfs/dbraw/zinc/19/17/42/569191742.db2.gz AGGAGXYZRAJIKH-KRWDZBQOSA-N 0 0 429.473 3.593 50 30 IHEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1ccc(OC)cc1OC ZINC000252589845 569191751 /nfs/dbraw/zinc/19/17/51/569191751.db2.gz ANVVRYWEDIXDOW-LJQANCHMSA-N 0 0 427.526 3.992 50 30 IHEARN CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000252589658 569191762 /nfs/dbraw/zinc/19/17/62/569191762.db2.gz AMAYHHYQYKBRFH-QGZVFWFLSA-N 0 0 429.473 3.593 50 30 IHEARN CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000252613743 569197418 /nfs/dbraw/zinc/19/74/18/569197418.db2.gz JDPCIBBAUGXNEA-KRWDZBQOSA-N 0 0 429.473 3.593 50 30 IHEARN COC(=O)c1ccc(N=C2S/C(=C/c3ccc(OC)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252612905 569197456 /nfs/dbraw/zinc/19/74/56/569197456.db2.gz IWWWKCVBCUBGGE-UQZIKHPZSA-N 0 0 427.438 3.624 50 30 IHEARN CCCCOC(=O)c1ccc(/N=C2\C=C(N3CCOCC3)C(=O)c3cccc(O)c32)cc1 ZINC000002214581 569202931 /nfs/dbraw/zinc/20/29/31/569202931.db2.gz IUIMRKJHDFZSIF-LHLOQNFPSA-N 0 0 434.492 3.882 50 30 IHEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000252644124 569209479 /nfs/dbraw/zinc/20/94/79/569209479.db2.gz ZZPYOCDZORZEGZ-UHFFFAOYSA-N 0 0 444.896 3.880 50 30 IHEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)n1 ZINC000002232950 569210773 /nfs/dbraw/zinc/21/07/73/569210773.db2.gz ZRTVAGCNXJCDAZ-UHFFFAOYSA-N 0 0 426.524 3.753 50 30 IHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1CCc1ccccc1 ZINC000002234380 569211402 /nfs/dbraw/zinc/21/14/02/569211402.db2.gz FWBIMVDJFVOWRE-MUFRIFMGSA-N 0 0 445.486 3.814 50 30 IHEARN COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C#N)c(C)n1-c1ccccc1 ZINC000002261312 569215599 /nfs/dbraw/zinc/21/55/99/569215599.db2.gz MXRQHOLVPQEBFZ-UHFFFAOYSA-N 0 0 449.379 3.513 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000027533292 569266897 /nfs/dbraw/zinc/26/68/97/569266897.db2.gz BSEDCFIBNMGXOD-AOMKIAJQSA-N 0 0 449.503 3.952 50 30 IHEARN CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002343282 569275318 /nfs/dbraw/zinc/27/53/18/569275318.db2.gz KDIOTXZVNHILBD-CCVNUDIWSA-N 0 0 448.502 3.733 50 30 IHEARN CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002376126 569289399 /nfs/dbraw/zinc/28/93/99/569289399.db2.gz CWXKNLMBUHBABM-HXUWFJFHSA-N 0 0 429.524 3.907 50 30 IHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc21 ZINC000002381722 569292539 /nfs/dbraw/zinc/29/25/39/569292539.db2.gz VKYUMYFOLJVTDT-WOLHVBPDSA-N 0 0 446.511 3.594 50 30 IHEARN Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1Cl ZINC000009426807 569296059 /nfs/dbraw/zinc/29/60/59/569296059.db2.gz LFLDQSHKYVSMHD-UHFFFAOYSA-N 0 0 439.928 3.805 50 30 IHEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)NCC[C@H]2C(=O)Nc3ccc(F)cc32)cc1C ZINC000328591514 569316931 /nfs/dbraw/zinc/31/69/31/569316931.db2.gz PHONRGGEURYDFD-QGZVFWFLSA-N 0 0 433.505 3.795 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020309152 569359580 /nfs/dbraw/zinc/35/95/80/569359580.db2.gz MBJCWKDYESMLJZ-GOSISDBHSA-N 0 0 435.307 3.839 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020309373 569359666 /nfs/dbraw/zinc/35/96/66/569359666.db2.gz PFKRVWMXTNLBDG-NRFANRHFSA-N 0 0 434.467 3.824 50 30 IHEARN CN(C)[C@H](CNC(=O)c1cccc(CNc2ncccc2C#N)c1)c1c(F)cccc1F ZINC000095468178 569371208 /nfs/dbraw/zinc/37/12/08/569371208.db2.gz LMDKWJORYZQPOV-OAQYLSRUSA-N 0 0 435.478 3.876 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(Cl)cc2)c1=O ZINC000096292382 569391335 /nfs/dbraw/zinc/39/13/35/569391335.db2.gz MJXVPEKJKUWHBU-UHFFFAOYSA-N 0 0 427.291 3.890 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O ZINC000096403099 569400464 /nfs/dbraw/zinc/40/04/64/569400464.db2.gz GIJVFVOBIYBLKD-RPISRQAYSA-N 0 0 437.927 3.988 50 30 IHEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(C(F)(F)F)ccc1Cl ZINC000002458512 569403331 /nfs/dbraw/zinc/40/33/31/569403331.db2.gz GZOULNITTKAGBA-UHFFFAOYSA-N 0 0 445.850 3.830 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487313 569405201 /nfs/dbraw/zinc/40/52/01/569405201.db2.gz DICSYICRYBDJOY-IFXJQAMLSA-N 0 0 430.526 3.862 50 30 IHEARN NC(=S)N/N=C/c1ccc(OC(=O)c2cccc3ccccc32)c(Br)c1 ZINC000002766037 569420716 /nfs/dbraw/zinc/42/07/16/569420716.db2.gz LOPGUXHTTAMRFU-SSDVNMTOSA-N 0 0 428.311 3.989 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c(C#N)c1C ZINC000002857764 569423503 /nfs/dbraw/zinc/42/35/03/569423503.db2.gz VRJNOJPHQSKVAV-UHFFFAOYSA-N 0 0 430.555 3.813 50 30 IHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cncc(Br)c1)CCCCC2 ZINC000003248202 569442792 /nfs/dbraw/zinc/44/27/92/569442792.db2.gz AOLNXNNJPMRLBZ-UHFFFAOYSA-N 0 0 434.315 3.842 50 30 IHEARN CCCN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000003373760 569448605 /nfs/dbraw/zinc/44/86/05/569448605.db2.gz MMBOXRWDVVYLHN-UHFFFAOYSA-N 0 0 425.432 3.616 50 30 IHEARN C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N ZINC000003420124 569450381 /nfs/dbraw/zinc/45/03/81/569450381.db2.gz RQTRKUOGIYIMOE-GFCCVEGCSA-N 0 0 441.896 3.727 50 30 IHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(N2CCOCC2)c(F)c1 ZINC000218472883 569458233 /nfs/dbraw/zinc/45/82/33/569458233.db2.gz QZBGJMQSZDJXFH-UHFFFAOYSA-N 0 0 436.512 3.502 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N(CCCc4nc5ccccc5[nH]4)CC3=O)n2)cc1 ZINC000218515657 569458392 /nfs/dbraw/zinc/45/83/92/569458392.db2.gz VDFCIUNXGFJRDL-UHFFFAOYSA-N 0 0 445.548 3.840 50 30 IHEARN N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000032092481 569459634 /nfs/dbraw/zinc/45/96/34/569459634.db2.gz OAWXYNXXTMSMKT-UHFFFAOYSA-N 0 0 438.871 3.834 50 30 IHEARN C=CCN(C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(N)c1)c1ccccc1 ZINC000008661910 569469924 /nfs/dbraw/zinc/46/99/24/569469924.db2.gz OEOKTUYWRSVOST-CTNGQTDRSA-N 0 0 440.547 3.887 50 30 IHEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1 ZINC000008836172 569478016 /nfs/dbraw/zinc/47/80/16/569478016.db2.gz MOESBBIFKNMYHG-MZJWZYIUSA-N 0 0 430.512 3.833 50 30 IHEARN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008904624 569484544 /nfs/dbraw/zinc/48/45/44/569484544.db2.gz BXASRTBVNDQJFK-MRJHHRETSA-N 0 0 440.565 3.625 50 30 IHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 ZINC000040130936 569490338 /nfs/dbraw/zinc/49/03/38/569490338.db2.gz ZBVCWQBAOOAOFR-UHFFFAOYSA-N 0 0 428.897 3.703 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1 ZINC000009031696 569497157 /nfs/dbraw/zinc/49/71/57/569497157.db2.gz NBDXGVYLXQUVCZ-CQSZACIVSA-N 0 0 438.509 3.988 50 30 IHEARN Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C ZINC000040287228 569498174 /nfs/dbraw/zinc/49/81/74/569498174.db2.gz WOAMOVMYNFXKFY-UHFFFAOYSA-N 0 0 428.514 3.780 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009271337 569517715 /nfs/dbraw/zinc/51/77/15/569517715.db2.gz FHURLQXWHBITDZ-FQEVSTJZSA-N 0 0 434.404 3.975 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009272510 569517907 /nfs/dbraw/zinc/51/79/07/569517907.db2.gz KDPHSEFCTODMJU-IRLDBZIGSA-N 0 0 437.492 3.851 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 ZINC000009304069 569521136 /nfs/dbraw/zinc/52/11/36/569521136.db2.gz OWMFNBZUGYZDLU-CQSZACIVSA-N 0 0 444.586 3.939 50 30 IHEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1 ZINC000009348506 569524521 /nfs/dbraw/zinc/52/45/21/569524521.db2.gz NUGOVBIDPLOYPS-NRFANRHFSA-N 0 0 428.448 3.848 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009350101 569524780 /nfs/dbraw/zinc/52/47/80/569524780.db2.gz UAUVWDZQOUFCER-FQEVSTJZSA-N 0 0 440.452 3.607 50 30 IHEARN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C ZINC000009375293 569527166 /nfs/dbraw/zinc/52/71/66/569527166.db2.gz OPATVISHSATJJA-NRFANRHFSA-N 0 0 445.475 3.592 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc(-c3ccccc3)cn2N)c1C#N ZINC000009376721 569527404 /nfs/dbraw/zinc/52/74/04/569527404.db2.gz GYNLRIRHFUVXDJ-UHFFFAOYSA-N 0 0 446.536 3.926 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000009425236 569533216 /nfs/dbraw/zinc/53/32/16/569533216.db2.gz PZEFZUQOYGGHSL-JOCHJYFZSA-N 0 0 428.444 3.631 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1 ZINC000009436899 569534864 /nfs/dbraw/zinc/53/48/64/569534864.db2.gz VJJLGPAVXCRHRM-QVKFZJNVSA-N 0 0 449.532 3.937 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000009436917 569534911 /nfs/dbraw/zinc/53/49/11/569534911.db2.gz AESZQOCNTVTVDI-QHCPKHFHSA-N 0 0 442.471 3.674 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1F ZINC000009454768 569536711 /nfs/dbraw/zinc/53/67/11/569536711.db2.gz COKBAADDIDEOLT-SGWCAAJKSA-N 0 0 429.455 3.510 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(Cl)cc3)n1C(C)C)c2=O ZINC000009456258 569536712 /nfs/dbraw/zinc/53/67/12/569536712.db2.gz SUTZVQWXBLGCEN-NHFJDJAPSA-N 0 0 431.883 3.805 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cncc(Br)c3)sc2C1 ZINC000009562111 569547219 /nfs/dbraw/zinc/54/72/19/569547219.db2.gz CILRKNLHITXHHI-SNVBAGLBSA-N 0 0 434.315 3.698 50 30 IHEARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)COc3ccc(C#N)cc3)c2C)cc1 ZINC000009631036 569553721 /nfs/dbraw/zinc/55/37/21/569553721.db2.gz PXBUEJPZTVPSOT-UHFFFAOYSA-N 0 0 446.459 3.557 50 30 IHEARN C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009635324 569554647 /nfs/dbraw/zinc/55/46/47/569554647.db2.gz IWMHYZQMMAMSHQ-OAHLLOKOSA-N 0 0 438.484 3.937 50 30 IHEARN C=CCc1ccccc1OCCSc1nc(-c2ccc(OC)cc2)nc2cc(=O)[nH]n21 ZINC000009641253 569555619 /nfs/dbraw/zinc/55/56/19/569555619.db2.gz AKFLUJVSIFWHBG-UHFFFAOYSA-N 0 0 434.521 3.993 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc(CC)cc2c1=O ZINC000009661766 569557039 /nfs/dbraw/zinc/55/70/39/569557039.db2.gz CWNKQBVSWHABKB-UHFFFAOYSA-N 0 0 428.535 3.953 50 30 IHEARN Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000009691829 569560993 /nfs/dbraw/zinc/56/09/93/569560993.db2.gz FHQDDCYHLARKDU-UHFFFAOYSA-N 0 0 430.580 3.768 50 30 IHEARN Cc1sc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C#N)c1C ZINC000009730382 569564454 /nfs/dbraw/zinc/56/44/54/569564454.db2.gz STPBGWYUDVACOX-UHFFFAOYSA-N 0 0 436.522 3.802 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2C(=O)CCCC2=N3)cc1OC ZINC000009731708 569564710 /nfs/dbraw/zinc/56/47/10/569564710.db2.gz CHKQNWAAIWIZTA-JOCHJYFZSA-N 0 0 446.463 3.713 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1N)CCCCC2 ZINC000009985091 569576703 /nfs/dbraw/zinc/57/67/03/569576703.db2.gz HOWIBKVHWXMUAM-UHFFFAOYSA-N 0 0 430.584 3.653 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C1 ZINC000010186981 569578522 /nfs/dbraw/zinc/57/85/22/569578522.db2.gz ZTNLKDUNZUDMMD-WFASDCNBSA-N 0 0 435.596 3.598 50 30 IHEARN CN(C)c1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)c1 ZINC000046132696 569586990 /nfs/dbraw/zinc/58/69/90/569586990.db2.gz IAALSHANKRXRAH-IBGZPJMESA-N 0 0 445.361 3.892 50 30 IHEARN C#CCOc1c(Cl)cc(CN[C@H](c2nccn2C)c2ccccc2OC)cc1OC ZINC000072280294 518318048 /nfs/dbraw/zinc/31/80/48/518318048.db2.gz HVJNSXTXMKNPJC-NRFANRHFSA-N 0 0 425.916 3.982 50 30 IHEARN C#C[C@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccc(OC)c(OC)c1)cc2C(F)(F)F ZINC000001421820 518357141 /nfs/dbraw/zinc/35/71/41/518357141.db2.gz FCGVDUNZDIMTRL-OAQYLSRUSA-N 0 0 446.429 3.964 50 30 IHEARN C/C(=N\N=C(/N=C/N(C)C)SCc1cc(F)cc2c1OCOC2)c1ccc(C)nc1 ZINC000095747893 518459080 /nfs/dbraw/zinc/45/90/80/518459080.db2.gz IMCDHWVQKYTEHP-FITVTAKCSA-N 0 0 429.521 3.999 50 30 IHEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F ZINC000055344365 518691151 /nfs/dbraw/zinc/69/11/51/518691151.db2.gz RVNKIVNQTOPOEO-HXUWFJFHSA-N 0 0 449.517 3.909 50 30 IHEARN C=CCN(C(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 ZINC000057900377 518732122 /nfs/dbraw/zinc/73/21/22/518732122.db2.gz AZHXCOXHFXBGFU-UHFFFAOYSA-N 0 0 427.570 3.882 50 30 IHEARN C=CCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1nc(-c2ccccc2)cs1 ZINC000012990569 518732357 /nfs/dbraw/zinc/73/23/57/518732357.db2.gz PSWDUXFCLXESHC-UHFFFAOYSA-N 0 0 434.565 3.857 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)C1CC1 ZINC000036117513 518753883 /nfs/dbraw/zinc/75/38/83/518753883.db2.gz CHDSZSZRLFBRTM-OAQYLSRUSA-N 0 0 440.565 3.686 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)C1CC1 ZINC000036039681 518793655 /nfs/dbraw/zinc/79/36/55/518793655.db2.gz ALNDSXRGNGIOCQ-UHFFFAOYSA-N 0 0 429.586 3.746 50 30 IHEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccn(C)n2)ccc1Cl ZINC000018948866 518812558 /nfs/dbraw/zinc/81/25/58/518812558.db2.gz GOQSSAVHDCFADH-UHFFFAOYSA-N 0 0 448.907 3.846 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccc(Cl)cc4C=C[C@H]3[C@H]2C1=O ZINC000013721165 518847144 /nfs/dbraw/zinc/84/71/44/518847144.db2.gz MXSBLONLZBEEEB-CBPXPLCBSA-N 0 0 448.906 3.603 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@H]2C1=O ZINC000013686755 518848079 /nfs/dbraw/zinc/84/80/79/518848079.db2.gz ZJOZCNSKFUTVCG-MOUTVQLLSA-N 0 0 442.515 3.648 50 30 IHEARN C=CCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 ZINC000002953618 518888466 /nfs/dbraw/zinc/88/84/66/518888466.db2.gz PJSVUBQSTJENPB-UHFFFAOYSA-N 0 0 432.851 3.856 50 30 IHEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000065059853 518942894 /nfs/dbraw/zinc/94/28/94/518942894.db2.gz HBXIPAACFKNDST-UHFFFAOYSA-N 0 0 427.457 3.730 50 30 IHEARN C=CCNS(=O)(=O)c1cc(C(=O)OCc2nc(-c3cccs3)oc2C)ccc1F ZINC000040072551 518956268 /nfs/dbraw/zinc/95/62/68/518956268.db2.gz PDSUESLSHSLDPI-UHFFFAOYSA-N 0 0 436.486 3.672 50 30 IHEARN C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S ZINC000014286353 519148546 /nfs/dbraw/zinc/14/85/46/519148546.db2.gz GAOYDGBSSUJSAB-GOSISDBHSA-N 0 0 434.631 3.641 50 30 IHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000020605385 519154871 /nfs/dbraw/zinc/15/48/71/519154871.db2.gz CUVZRUOFCAIIDI-UHFFFAOYSA-N 0 0 434.477 3.523 50 30 IHEARN C=CCn1c(CN(CC)C(=O)c2ccc(F)cc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031181 519179403 /nfs/dbraw/zinc/17/94/03/519179403.db2.gz WXPDSSPYMSUEQJ-UHFFFAOYSA-N 0 0 441.528 3.844 50 30 IHEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nncs1 ZINC000009303649 519187795 /nfs/dbraw/zinc/18/77/95/519187795.db2.gz DIWSOEPXDGAARS-UHFFFAOYSA-N 0 0 442.570 3.504 50 30 IHEARN C=CCn1c(NNC(=S)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000057505500 519195315 /nfs/dbraw/zinc/19/53/15/519195315.db2.gz ZVFNFVJOVOOSHJ-UHFFFAOYSA-N 0 0 441.582 3.845 50 30 IHEARN C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C1CCCCC1 ZINC000013057561 519208256 /nfs/dbraw/zinc/20/82/56/519208256.db2.gz ISSMHHXCDDUMKI-KRWDZBQOSA-N 0 0 428.558 3.560 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(OC)c2)c1C ZINC000021807230 519270307 /nfs/dbraw/zinc/27/03/07/519270307.db2.gz MLTYICGTAVTEIV-UHFFFAOYSA-N 0 0 443.507 3.632 50 30 IHEARN C=CCn1c2nnc(Nc3ccc([C@@H](O)OCC)cc3)n2c2sc3c(c2c1=O)CCC3 ZINC000057505450 519273521 /nfs/dbraw/zinc/27/35/21/519273521.db2.gz QQOBDKGENGKIKT-FQEVSTJZSA-N 0 0 437.525 3.551 50 30 IHEARN C=CCn1cnnc1SCC(=O)Nc1c(C(=O)OCC)sc2nc(C)cc(C)c21 ZINC000024774254 519285361 /nfs/dbraw/zinc/28/53/61/519285361.db2.gz IRHSSHXLMYBEBJ-UHFFFAOYSA-N 0 0 431.543 3.598 50 30 IHEARN CC(C)c1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nn1-c1ccncc1 ZINC000089893346 519832835 /nfs/dbraw/zinc/83/28/35/519832835.db2.gz NIDWFIHIKBXBJK-SFHVURJKSA-N 0 0 431.496 3.883 50 30 IHEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309689 519861399 /nfs/dbraw/zinc/86/13/99/519861399.db2.gz TYQITRANSBZZRH-MDXMNTSKSA-N 0 0 440.896 3.760 50 30 IHEARN CCOC(=O)/C(=N\Nc1cccc(OC)c1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000013648438 520396953 /nfs/dbraw/zinc/39/69/53/520396953.db2.gz PENYSKQNNKSOSQ-LYBHJNIJSA-N 0 0 441.513 3.580 50 30 IHEARN CCOC(=O)C(Cc1ccccc1)(C(=O)OCC)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000003040392 520426394 /nfs/dbraw/zinc/42/63/94/520426394.db2.gz QESVKQGDMQXZHL-UHFFFAOYSA-N 0 0 440.879 3.914 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1 ZINC000012421051 520788253 /nfs/dbraw/zinc/78/82/53/520788253.db2.gz QCNFNGHMTXGURH-UHFFFAOYSA-N 0 0 436.537 3.806 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2OC)cc1 ZINC000078549912 520875248 /nfs/dbraw/zinc/87/52/48/520875248.db2.gz SCHCJNOJDQYEHB-OAQYLSRUSA-N 0 0 425.481 3.709 50 30 IHEARN CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000019634022 521415170 /nfs/dbraw/zinc/41/51/70/521415170.db2.gz KUZRGNMDRJPKED-UQIDSAAFSA-N 0 0 441.524 3.650 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2CC)cc1 ZINC000085959531 521463925 /nfs/dbraw/zinc/46/39/25/521463925.db2.gz UNQKEXLTIULWQJ-LWVPEANGSA-N 0 0 425.510 3.844 50 30 IHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009601076 521529034 /nfs/dbraw/zinc/52/90/34/521529034.db2.gz XAVXJKWDKMOGRM-PJXFJRINSA-N 0 0 429.473 3.593 50 30 IHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(C)cc1 ZINC000013388836 521529216 /nfs/dbraw/zinc/52/92/16/521529216.db2.gz HFGZOKLLCUOUSD-VLZBMTSBSA-N 0 0 425.510 3.901 50 30 IHEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O ZINC000013628188 521541360 /nfs/dbraw/zinc/54/13/60/521541360.db2.gz LSEXTXXIEFCWPV-UHFFFAOYSA-N 0 0 434.473 3.514 50 30 IHEARN COc1cc(/C=C\C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1OCC#N ZINC000034806167 521980312 /nfs/dbraw/zinc/98/03/12/521980312.db2.gz DHHVMLUFTBLLKJ-VURMDHGXSA-N 0 0 445.269 3.555 50 30 IHEARN COc1cc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc(OC)c1OC ZINC000008565909 522002439 /nfs/dbraw/zinc/00/24/39/522002439.db2.gz KMKBZBRHBSJXGR-WSDLNYQXSA-N 0 0 436.497 3.532 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036257166 522895404 /nfs/dbraw/zinc/89/54/04/522895404.db2.gz KCIMGXCWWNJLAD-LDADJPATSA-N 0 0 427.478 3.866 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccccc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000106340690 522896743 /nfs/dbraw/zinc/89/67/43/522896743.db2.gz YHNAOFDLFSVMGF-CEWLAPEOSA-N 0 0 430.460 3.684 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000009019152 522918459 /nfs/dbraw/zinc/91/84/59/522918459.db2.gz MDJPLYHLSCUFHZ-OXJNMPFZSA-N 0 0 443.883 3.812 50 30 IHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(F)ccc2F)cc(OC)c1OC ZINC000013568539 522957049 /nfs/dbraw/zinc/95/70/49/522957049.db2.gz JHWULLYKSOPCIW-MLGOLLRUSA-N 0 0 443.446 3.995 50 30 IHEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1OC ZINC000012418449 523188674 /nfs/dbraw/zinc/18/86/74/523188674.db2.gz QVABRHIWMJDEBA-UHFFFAOYSA-N 0 0 432.480 3.501 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cc(C)ccn5)c4ncn3n2)cc1 ZINC000009344190 523451466 /nfs/dbraw/zinc/45/14/66/523451466.db2.gz ORCZFMWJMPOGMJ-KKMKTNMSSA-N 0 0 441.495 3.948 50 30 IHEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCCN(C(=O)OC(C)(C)C)C1CC1 ZINC000032927034 523479493 /nfs/dbraw/zinc/47/94/93/523479493.db2.gz UOCCLDDSUFNDDU-INIZCTEOSA-N 0 0 439.516 3.611 50 30 IHEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(-c2ccccc2)n1C ZINC000012796949 523498883 /nfs/dbraw/zinc/49/88/83/523498883.db2.gz RETMXQHYMUFELC-UHFFFAOYSA-N 0 0 438.557 3.539 50 30 IHEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4OC)nc3C#N)CC2)cc1 ZINC000012418783 523652432 /nfs/dbraw/zinc/65/24/32/523652432.db2.gz OYDMRTWFPSOWDD-FMIVXFBMSA-N 0 0 444.491 3.696 50 30 IHEARN CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2=Cc3ccccc3OC2)c1 ZINC000040146455 523790003 /nfs/dbraw/zinc/79/00/03/523790003.db2.gz WDROGNRTGCGQQA-YYDJUVGSSA-N 0 0 439.537 3.694 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000009424968 523795278 /nfs/dbraw/zinc/79/52/78/523795278.db2.gz PBOTVJAUWIETFX-RBZFPXEDSA-N 0 0 427.884 3.888 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000034902874 524008304 /nfs/dbraw/zinc/00/83/04/524008304.db2.gz JJODYIVJJCBWJV-HPTYEUTDSA-N 0 0 425.525 3.950 50 30 IHEARN CCc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1 ZINC000012536619 524062283 /nfs/dbraw/zinc/06/22/83/524062283.db2.gz RXTZXIKMCIJLKW-OAHLLOKOSA-N 0 0 442.610 3.996 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000013691542 524192961 /nfs/dbraw/zinc/19/29/61/524192961.db2.gz VTYCULBPKQSXLV-HXUWFJFHSA-N 0 0 435.867 3.917 50 30 IHEARN C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000095546204 524218264 /nfs/dbraw/zinc/21/82/64/524218264.db2.gz SEURDONILXFGPZ-CQSZACIVSA-N 0 0 444.940 3.641 50 30 IHEARN Cc1cccc(CN2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@@H]2CCO)n1 ZINC000020869645 524400009 /nfs/dbraw/zinc/40/00/09/524400009.db2.gz NUEFLBKDAINVCW-NDEPHWFRSA-N 0 0 425.576 3.859 50 30 IHEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(/N=C(\C)c3ccc(Cl)cc3)C(=N)S2)cc1 ZINC000008846314 524611018 /nfs/dbraw/zinc/61/10/18/524611018.db2.gz IOWNVSWWAKUILW-RMTXEZBHSA-N 0 0 430.917 3.980 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1OC ZINC000015951931 525217587 /nfs/dbraw/zinc/21/75/87/525217587.db2.gz NFGURHNVNRTTJJ-QGZVFWFLSA-N 0 0 432.270 3.674 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390306 525400727 /nfs/dbraw/zinc/40/07/27/525400727.db2.gz CUHMFPRHYAFOJY-IVZQSRNASA-N 0 0 446.463 3.829 50 30 IHEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000020486269 525536858 /nfs/dbraw/zinc/53/68/58/525536858.db2.gz GHZPWRIYYUICET-LLVKDONJSA-N 0 0 434.930 3.968 50 30 IHEARN Cc1ccc(SCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1C ZINC000023148920 525654184 /nfs/dbraw/zinc/65/41/84/525654184.db2.gz VCPSYFGJOMWADB-UHFFFAOYSA-N 0 0 431.583 3.895 50 30 IHEARN Cc1c(Cl)c(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc2ccccc12 ZINC000015545744 525743705 /nfs/dbraw/zinc/74/37/05/525743705.db2.gz MRBHRQIFVXLJFV-UHFFFAOYSA-N 0 0 440.956 3.575 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)c1 ZINC000012418740 525763858 /nfs/dbraw/zinc/76/38/58/525763858.db2.gz KOBUQECFDUDXTG-DHZHZOJOSA-N 0 0 428.492 3.996 50 30 IHEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000012825694 525894826 /nfs/dbraw/zinc/89/48/26/525894826.db2.gz GJDVJVXAIXTWKS-CQSZACIVSA-N 0 0 434.477 3.846 50 30 IHEARN Cc1ccc(/C(=N/S(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012312121 525938946 /nfs/dbraw/zinc/93/89/46/525938946.db2.gz YPBUSPXUDCSNJO-UHFFFAOYSA-N 0 0 442.562 3.726 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000102887975 525980108 /nfs/dbraw/zinc/98/01/08/525980108.db2.gz GTMJEYNEFXQZBF-MOBKVPTQSA-N 0 0 431.444 3.981 50 30 IHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023816317 526152566 /nfs/dbraw/zinc/15/25/66/526152566.db2.gz WXPFHOWQONZYNK-CYBMUJFWSA-N 0 0 437.853 3.775 50 30 IHEARN O=C(OCCN1CCN(c2cc(C(F)(F)F)nc3c(F)cccc23)CC1)C(F)(F)F ZINC000020443931 526420477 /nfs/dbraw/zinc/42/04/77/526420477.db2.gz FQMQGTWTTJLUFZ-UHFFFAOYSA-N 0 0 439.331 3.620 50 30 IHEARN N#CCCNS(=O)(=O)c1cccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)c1 ZINC000025286115 526462046 /nfs/dbraw/zinc/46/20/46/526462046.db2.gz YVMZNLCFHYKVHO-HSZRJFAPSA-N 0 0 433.533 3.592 50 30 IHEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(Cc4cccc(Cl)c4)CC3)c2c1 ZINC000040267239 526474797 /nfs/dbraw/zinc/47/47/97/526474797.db2.gz GBCGCMQGIFOCNS-QFIPXVFZSA-N 0 0 438.915 3.667 50 30 IHEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1Cl ZINC000012436721 527024432 /nfs/dbraw/zinc/02/44/32/527024432.db2.gz AZFBVACEHZOHRY-OAHLLOKOSA-N 0 0 440.286 3.556 50 30 IHEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNC[C@@H]1CCCO1 ZINC000020575752 527138286 /nfs/dbraw/zinc/13/82/86/527138286.db2.gz QTUWQMWQOHAWGZ-ZCQLHAAUSA-N 0 0 438.958 3.544 50 30 IHEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002264128 527436520 /nfs/dbraw/zinc/43/65/20/527436520.db2.gz KYECYYWJDNJNON-YDZHTSKRSA-N 0 0 433.518 3.943 50 30 IHEARN O=c1cc(NN2C(=O)C[C@@H](c3ccccc3)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1 ZINC000012376902 527482494 /nfs/dbraw/zinc/48/24/94/527482494.db2.gz QXRXTVBCFSDKRJ-SFHVURJKSA-N 0 0 426.476 3.787 50 30 IHEARN COc1ccc([C@@](C#N)(CCCN2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1OC ZINC000000627644 555513164 /nfs/dbraw/zinc/51/31/64/555513164.db2.gz JYGFEJYVHWDDMD-RUZDIDTESA-N 0 0 439.556 3.952 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001167265 555664710 /nfs/dbraw/zinc/66/47/10/555664710.db2.gz NYEAQUXYJFAYJG-HSZRJFAPSA-N 0 0 443.503 3.935 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001439632 555697078 /nfs/dbraw/zinc/69/70/78/555697078.db2.gz FUGRPPUDDSKKIK-ACJLOTCBSA-N 0 0 430.298 3.717 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C ZINC000001461051 555700546 /nfs/dbraw/zinc/70/05/46/555700546.db2.gz PBXIKDOGPGSDNF-VDKWYEAUSA-N 0 0 425.525 3.950 50 30 IHEARN COCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc21 ZINC000002248186 555762148 /nfs/dbraw/zinc/76/21/48/555762148.db2.gz OHINXQGIFIRXPZ-MZJWZYIUSA-N 0 0 430.512 3.549 50 30 IHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1OC ZINC000002304396 555766965 /nfs/dbraw/zinc/76/69/65/555766965.db2.gz CTKXFKYEFIVIMC-PKOLSWDWSA-N 0 0 437.443 3.887 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(C)cc1 ZINC000002506488 555784890 /nfs/dbraw/zinc/78/48/90/555784890.db2.gz SBYUHQMFWRMKMT-BUVRLJJBSA-N 0 0 438.505 3.844 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034694282 555809490 /nfs/dbraw/zinc/80/94/90/555809490.db2.gz NDLPKUSUGHVWHW-UHFFFAOYSA-N 0 0 425.492 3.578 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC ZINC000002775544 555817846 /nfs/dbraw/zinc/81/78/46/555817846.db2.gz MTJWJGLITXZAIB-NRFANRHFSA-N 0 0 431.554 3.968 50 30 IHEARN COc1ccccc1/C=N/N=C1/c2ccccc2N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000003211403 555898990 /nfs/dbraw/zinc/89/89/90/555898990.db2.gz CLQKAMWTODOXAM-QPXIHTFASA-N 0 0 426.476 3.812 50 30 IHEARN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003881618 555950520 /nfs/dbraw/zinc/95/05/20/555950520.db2.gz IASNEQDWRXBECK-IHKKISOYSA-N 0 0 430.541 3.952 50 30 biogenic IHEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000006238932 556082025 /nfs/dbraw/zinc/08/20/25/556082025.db2.gz GGEOJEVQMIGZLB-UHFFFAOYSA-N 0 0 436.262 3.723 50 30 IHEARN Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@@H](CC3=CC[C@H]4C[C@@H]3C4(C)C)C2=O)c(C)c1 ZINC000008383524 556159457 /nfs/dbraw/zinc/15/94/57/556159457.db2.gz WBDPFNXAPOIIAG-QYZOEREBSA-N 0 0 431.554 3.990 50 30 IHEARN Fc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)cc1 ZINC000008435485 556173333 /nfs/dbraw/zinc/17/33/33/556173333.db2.gz HVWLLKCWUJLEPM-YDZHTSKRSA-N 0 0 427.871 3.690 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009334462 556283079 /nfs/dbraw/zinc/28/30/79/556283079.db2.gz OLDRPWLLFDPSIM-FQEVSTJZSA-N 0 0 431.404 3.781 50 30 IHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC ZINC000009559894 556298617 /nfs/dbraw/zinc/29/86/17/556298617.db2.gz HPTXIZFVIGWJBU-WMLDXEAASA-N 0 0 425.456 3.856 50 30 IHEARN CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCC(=O)OC ZINC000013915174 556332265 /nfs/dbraw/zinc/33/22/65/556332265.db2.gz JQAFTDADXWAYSR-XDHOZWIPSA-N 0 0 426.494 3.837 50 30 IHEARN N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1cccc([N+](=O)[O-])c1 ZINC000013957804 556345646 /nfs/dbraw/zinc/34/56/46/556345646.db2.gz FKSZRQLSGOWGSV-UHFFFAOYSA-N 0 0 444.241 3.753 50 30 IHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC ZINC000032575569 556368263 /nfs/dbraw/zinc/36/82/63/556368263.db2.gz LYRDUHCRJVUWRO-OYKKKHCWSA-N 0 0 442.541 3.704 50 30 IHEARN CCSc1nnc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)s1 ZINC000032809599 556394552 /nfs/dbraw/zinc/39/45/52/556394552.db2.gz JRHOHQRAMPYVRB-UHFFFAOYSA-N 0 0 430.515 3.625 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000032674699 556415270 /nfs/dbraw/zinc/41/52/70/556415270.db2.gz CIDDSWVAWOCILT-CQSZACIVSA-N 0 0 449.573 3.923 50 30 IHEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)sc2C1 ZINC000032666464 556417620 /nfs/dbraw/zinc/41/76/20/556417620.db2.gz CDHCUOGAVADSDB-QKFKETGDSA-N 0 0 442.585 3.820 50 30 IHEARN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1Cl ZINC000015011393 556483472 /nfs/dbraw/zinc/48/34/72/556483472.db2.gz SYVWUJOUGAJLFI-HYARGMPZSA-N 0 0 444.927 3.860 50 30 IHEARN Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000032636252 556543849 /nfs/dbraw/zinc/54/38/49/556543849.db2.gz DPUVBNAPSFQTFW-JCMHNJIXSA-N 0 0 441.549 3.583 50 30 IHEARN COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1COc1ccc(F)cc1 ZINC000033334275 556562079 /nfs/dbraw/zinc/56/20/79/556562079.db2.gz AHNAXCOENLQTHI-CFRMEGHHSA-N 0 0 432.448 3.865 50 30 IHEARN Cc1ccc(C)n1-c1sccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034889866 556585837 /nfs/dbraw/zinc/58/58/37/556585837.db2.gz DCMUEYPPBLYQTB-UHFFFAOYSA-N 0 0 442.566 3.879 50 30 IHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc1 ZINC000032972500 556590658 /nfs/dbraw/zinc/59/06/58/556590658.db2.gz VBGXLNMVXWPTCR-UHFFFAOYSA-N 0 0 432.528 3.702 50 30 IHEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2c(C)nn(C)c2C)cc1OC ZINC000032972595 556591001 /nfs/dbraw/zinc/59/10/01/556591001.db2.gz XJYYIXXWFJBQIP-UHFFFAOYSA-N 0 0 439.491 3.591 50 30 IHEARN COc1ccc(C/N=C/c2c(=O)n3ccccc3nc2NCc2ccc(OC)cc2)cc1 ZINC000016700212 556629804 /nfs/dbraw/zinc/62/98/04/556629804.db2.gz SSPPCZXBLRDYBS-YZSQISJMSA-N 0 0 428.492 3.943 50 30 IHEARN CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000016790781 556642771 /nfs/dbraw/zinc/64/27/71/556642771.db2.gz QMIVXKYJEOARBF-KEKBTCDHSA-N 0 0 430.353 3.789 50 30 IHEARN C=CCOC(=O)c1sc(NC(=O)CSc2nnc3ccc4ccccc4n32)nc1C ZINC000011907904 556672129 /nfs/dbraw/zinc/67/21/29/556672129.db2.gz JDXQVEKECLIRBU-UHFFFAOYSA-N 0 0 439.522 3.721 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011913826 556672725 /nfs/dbraw/zinc/67/27/25/556672725.db2.gz RACZKQLAVFTJKK-PZJWPPBQSA-N 0 0 439.533 3.575 50 30 IHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000018067285 556682752 /nfs/dbraw/zinc/68/27/52/556682752.db2.gz MHQMOIDGFAPQLH-UNOMPAQXSA-N 0 0 449.475 3.720 50 30 IHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1Cl ZINC000018284005 556689130 /nfs/dbraw/zinc/68/91/30/556689130.db2.gz VXUWWDVOLYNZPL-CQSZACIVSA-N 0 0 426.259 3.545 50 30 biogenic IHEARN COc1ccc([N+](=O)[O-])cc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003216854 556805446 /nfs/dbraw/zinc/80/54/46/556805446.db2.gz QETMPWPKSASHMX-GFCCVEGCSA-N 0 0 442.190 3.737 50 30 IHEARN Cc1nc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc1C(=O)N(C)C ZINC000097944600 556815137 /nfs/dbraw/zinc/81/51/37/556815137.db2.gz KUGHEDQJKJQSLQ-UHFFFAOYSA-N 0 0 431.280 3.560 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 ZINC000019644041 556839050 /nfs/dbraw/zinc/83/90/50/556839050.db2.gz CCYIHSKRKWVUFP-LRTDBIEQSA-N 0 0 445.899 3.759 50 30 biogenic IHEARN N#CCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2O)c1 ZINC000019877622 556936080 /nfs/dbraw/zinc/93/60/80/556936080.db2.gz RMOMIGNZMUUKPA-UHFFFAOYSA-N 0 0 429.885 3.643 50 30 IHEARN CCOC(=O)C(N=Nc1ccccc1Cl)C(=O)CSc1nc(C)cc(C)c1C#N ZINC000020230095 557001764 /nfs/dbraw/zinc/00/17/64/557001764.db2.gz YTFIGRPGRYNVEF-BWAHOGKJSA-N 0 0 430.917 3.916 50 30 IHEARN CCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C#N)C(=O)c1ccccc1S2(=O)=O ZINC000032943526 557019681 /nfs/dbraw/zinc/01/96/81/557019681.db2.gz JSQLIEWWWKZUIY-UHFFFAOYSA-N 0 0 446.484 3.728 50 30 IHEARN COc1cc(NC(=O)[C@@H](C)OC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc(OC)c1 ZINC000010711666 557020368 /nfs/dbraw/zinc/02/03/68/557020368.db2.gz QBRJTSGMTDBRBY-GFCCVEGCSA-N 0 0 441.509 3.754 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)c2c(c(Cl)c(Cl)c(Cl)c2Cl)C1=O ZINC000010843555 557035055 /nfs/dbraw/zinc/03/50/55/557035055.db2.gz CXIOMCZDGNSGBT-MRXNPFEDSA-N 0 0 437.110 3.951 50 30 IHEARN N#Cc1ccc(C(=O)N2CCC[C@H](c3nnc(C(=O)Nc4cccc(F)c4)s3)C2)cc1 ZINC000046123157 557036936 /nfs/dbraw/zinc/03/69/36/557036936.db2.gz DAXCEBTZXAJGMT-INIZCTEOSA-N 0 0 435.484 3.821 50 30 IHEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2)cc(OC)c1OC ZINC000046125805 557038127 /nfs/dbraw/zinc/03/81/27/557038127.db2.gz LNALRKXZZXVNEJ-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(OC)c(Cl)c2)c1 ZINC000046131416 557039893 /nfs/dbraw/zinc/03/98/93/557039893.db2.gz RJLIIRMNIBVBIS-MRXNPFEDSA-N 0 0 447.919 3.743 50 30 IHEARN Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000033315006 557098908 /nfs/dbraw/zinc/09/89/08/557098908.db2.gz UOHZAZGVHPPPOJ-PMACEKPBSA-N 0 0 443.594 3.860 50 30 IHEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)COC ZINC000011478546 557152437 /nfs/dbraw/zinc/15/24/37/557152437.db2.gz NSFWTAXQAWLDNY-INIZCTEOSA-N 0 0 438.619 3.851 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(F)cc1 ZINC000009289904 557183572 /nfs/dbraw/zinc/18/35/72/557183572.db2.gz VRAUNSPEOIDCAN-UHFFFAOYSA-N 0 0 425.489 3.959 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000009328263 557186964 /nfs/dbraw/zinc/18/69/64/557186964.db2.gz YAKNXASRALSZPS-OAHLLOKOSA-N 0 0 449.511 3.941 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973560 557206819 /nfs/dbraw/zinc/20/68/19/557206819.db2.gz QEWNVNAONYKEOZ-NXCZOFCGSA-N 0 0 446.550 3.693 50 30 IHEARN COc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000100065262 557223521 /nfs/dbraw/zinc/22/35/21/557223521.db2.gz ZJGDWMIOFKEROJ-SGEDCAFJSA-N 0 0 440.547 3.938 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCc2csc(C)n2)C[C@H]1C ZINC000604405051 557248358 /nfs/dbraw/zinc/24/83/58/557248358.db2.gz PCKOUGWZYQOSCS-UZJPJQLHSA-N 0 0 448.928 3.719 50 30 biogenic IHEARN Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200692 557249476 /nfs/dbraw/zinc/24/94/76/557249476.db2.gz YKHHQHDZLASCGS-PIGZYNQJSA-N 0 0 431.374 3.768 50 30 IHEARN O=C1C(=O)N(c2nncs2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101100245 557255402 /nfs/dbraw/zinc/25/54/02/557255402.db2.gz KHPPQPHKGTUQOD-DPEHCCBOSA-N 0 0 442.294 3.927 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317330 557272797 /nfs/dbraw/zinc/27/27/97/557272797.db2.gz SMDMXUJVZPSMEZ-SCQYRGFBSA-N 0 0 434.970 3.574 50 30 IHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCc1ncccc1C ZINC000101433760 557285460 /nfs/dbraw/zinc/28/54/60/557285460.db2.gz PWSQVUIFMLKCHX-HXUWFJFHSA-N 0 0 432.609 3.677 50 30 IHEARN COCC1CCN(c2c3cc(F)ccc3ncc2S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000071775280 557292937 /nfs/dbraw/zinc/29/29/37/557292937.db2.gz KROOLXUQPLIKHU-UHFFFAOYSA-N 0 0 439.512 3.941 50 30 IHEARN CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccccc3)nn2c1=O ZINC000101878723 557304629 /nfs/dbraw/zinc/30/46/29/557304629.db2.gz VELYZRFYHRKAAD-UHFFFAOYSA-N 0 0 440.507 3.787 50 30 IHEARN CC(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 ZINC000102787625 557308446 /nfs/dbraw/zinc/30/84/46/557308446.db2.gz OAMJMGHWCMJCCW-DARPEHSRSA-N 0 0 429.542 3.640 50 30 IHEARN C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1nccs1 ZINC000002859688 557314644 /nfs/dbraw/zinc/31/46/44/557314644.db2.gz ADBXTCIRIDNAQI-UHFFFAOYSA-N 0 0 445.570 3.938 50 30 IHEARN N#Cc1ccccc1CS(=O)(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000014190330 557314960 /nfs/dbraw/zinc/31/49/60/557314960.db2.gz VCQGYMQJKYDNTO-UHFFFAOYSA-N 0 0 426.519 3.928 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000102483225 557330529 /nfs/dbraw/zinc/33/05/29/557330529.db2.gz AQXQAQJJBKCNJW-JBCNATCCSA-N 0 0 435.480 3.777 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102537509 557346021 /nfs/dbraw/zinc/34/60/21/557346021.db2.gz NVACZRCMBGCJBW-HOGKFDNTSA-N 0 0 449.459 3.927 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F ZINC000102519826 557351301 /nfs/dbraw/zinc/35/13/01/557351301.db2.gz XBCFBCDXMWAPIA-YHSLPNTHSA-N 0 0 425.456 3.607 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102583944 557355370 /nfs/dbraw/zinc/35/53/70/557355370.db2.gz PYJHQYYSXJRMMD-YDJIHCHBSA-N 0 0 434.404 3.818 50 30 IHEARN COc1ccc(N2CCN(C(=O)COc3ccc(-c4ccc(C#N)cc4)cc3)CC2)cc1 ZINC000023471550 557363653 /nfs/dbraw/zinc/36/36/53/557363653.db2.gz VERYWXNJHHRWMH-UHFFFAOYSA-N 0 0 427.504 3.961 50 30 IHEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 ZINC000102708630 557367533 /nfs/dbraw/zinc/36/75/33/557367533.db2.gz QZBSMSJCJYZMNL-PVEBNWGPSA-N 0 0 433.533 3.868 50 30 IHEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023816419 557375922 /nfs/dbraw/zinc/37/59/22/557375922.db2.gz YJLCXRXETIXIDV-CYBMUJFWSA-N 0 0 437.853 3.775 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102804322 557386503 /nfs/dbraw/zinc/38/65/03/557386503.db2.gz DLNGYJZMAVCYNR-MRJHHRETSA-N 0 0 444.443 3.503 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102873205 557396216 /nfs/dbraw/zinc/39/62/16/557396216.db2.gz IWCPHKJAEMSZSJ-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102878924 557407066 /nfs/dbraw/zinc/40/70/66/557407066.db2.gz TYALCQSCPYLKAP-HOGKFDNTSA-N 0 0 446.459 3.734 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000102883114 557408824 /nfs/dbraw/zinc/40/88/24/557408824.db2.gz KFNLQZYDVSAHIT-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000102993824 557416027 /nfs/dbraw/zinc/41/60/27/557416027.db2.gz SLGDFTYOXDNKQY-GZTJUZNOSA-N 0 0 425.466 3.814 50 30 IHEARN C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000103919186 557442760 /nfs/dbraw/zinc/44/27/60/557442760.db2.gz VONQXQIQEGLANZ-KQAARNMGSA-N 0 0 427.551 3.600 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3cccc(OC)c3)C[C@H]12 ZINC000104916568 557465214 /nfs/dbraw/zinc/46/52/14/557465214.db2.gz LKSPZXUTBWAOJF-IFMALSPDSA-N 0 0 445.485 3.884 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)CC ZINC000105002360 557470177 /nfs/dbraw/zinc/47/01/77/557470177.db2.gz SUVIHMKFFZCIQS-DENIHFKCSA-N 0 0 428.598 3.820 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCc2ccccc2C1 ZINC000012421175 557837707 /nfs/dbraw/zinc/83/77/07/557837707.db2.gz AKBPVKRSYXIBRI-UHFFFAOYSA-N 0 0 434.521 3.560 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000002454463 562927842 /nfs/dbraw/zinc/92/78/42/562927842.db2.gz BNQDJXUYEDJSJM-UHFFFAOYSA-N 0 0 438.509 3.545 50 30 IHEARN COc1ccc(O)c(CN=Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1 ZINC000008456272 562949581 /nfs/dbraw/zinc/94/95/81/562949581.db2.gz OXCULTGVCIXFKL-YDZHTSKRSA-N 0 0 430.472 3.578 50 30 IHEARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(C)c(C)c2)c1 ZINC000008683110 562961865 /nfs/dbraw/zinc/96/18/65/562961865.db2.gz YRKBCJMVPMXTSU-UHFFFAOYSA-N 0 0 430.460 3.967 50 30 aggregator IHEARN COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000019913573 563023218 /nfs/dbraw/zinc/02/32/18/563023218.db2.gz KLEPRYRYQKKFSR-UHFFFAOYSA-N 0 0 425.554 3.942 50 30 IHEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000000998323 568649545 /nfs/dbraw/zinc/64/95/45/568649545.db2.gz QZFFLKUAQBMBOC-UHFFFAOYSA-N 0 0 439.932 3.641 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000001010002 568651449 /nfs/dbraw/zinc/65/14/49/568651449.db2.gz FOIKDNAEHCMZAQ-FOIQADDNSA-N 0 0 435.476 3.562 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000001165613 568664670 /nfs/dbraw/zinc/66/46/70/568664670.db2.gz MFCDGCWEUBMVHS-LDADJPATSA-N 0 0 427.478 3.953 50 30 IHEARN CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257355940 568731353 /nfs/dbraw/zinc/73/13/53/568731353.db2.gz DTAHVNJOQVGRGJ-PCCAQPIBSA-N 0 0 432.557 3.744 50 30 IHEARN N#Cc1c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)sc2c1CCCCC2 ZINC000034854129 568738426 /nfs/dbraw/zinc/73/84/26/568738426.db2.gz FMFDXZQBDUNVMR-UHFFFAOYSA-N 0 0 439.541 3.558 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 ZINC000003649278 568752866 /nfs/dbraw/zinc/75/28/66/568752866.db2.gz NZJVLGPWZRNHLZ-ATVHPVEESA-N 0 0 440.322 3.693 50 30 IHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000001087490 568788026 /nfs/dbraw/zinc/78/80/26/568788026.db2.gz JQVXXAMGAFBUCA-QFIPXVFZSA-N 0 0 428.444 3.897 50 30 IHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OC)c(Br)c2)cc1 ZINC000016807941 568793174 /nfs/dbraw/zinc/79/31/74/568793174.db2.gz YRQPZKUPYHIFID-RGVLZGJSSA-N 0 0 448.346 3.981 50 30 IHEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)c1 ZINC000025963924 568806304 /nfs/dbraw/zinc/80/63/04/568806304.db2.gz ICTRQHBOVVRKLL-UHFFFAOYSA-N 0 0 435.505 3.519 50 30 IHEARN N#Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)OCO2 ZINC000001440897 568807250 /nfs/dbraw/zinc/80/72/50/568807250.db2.gz FBQMHLHMADDFES-UHFFFAOYSA-N 0 0 439.405 3.788 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)cc(C)cc2C)C1=O ZINC000008921494 568817513 /nfs/dbraw/zinc/81/75/13/568817513.db2.gz OUFKQNUTTJADRK-QFIPXVFZSA-N 0 0 426.310 3.815 50 30 IHEARN C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nc2ccccc2c1=O ZINC000016696367 568829917 /nfs/dbraw/zinc/82/99/17/568829917.db2.gz SWKMJRBGXKWCTG-UHFFFAOYSA-N 0 0 435.488 3.525 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NC2CCCCC2)SC1=S ZINC000016733565 568830215 /nfs/dbraw/zinc/83/02/15/568830215.db2.gz RHEXXOJNRICIIB-SSZFMOIBSA-N 0 0 426.567 3.826 50 30 IHEARN C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc(C)c(C)c2c1=O ZINC000000628309 568832011 /nfs/dbraw/zinc/83/20/11/568832011.db2.gz QBBJTQZCKDHUHL-UHFFFAOYSA-N 0 0 425.535 3.649 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000002083158 568834437 /nfs/dbraw/zinc/83/44/37/568834437.db2.gz ANLOKTJHPVOILZ-UHFFFAOYSA-N 0 0 427.551 3.872 50 30 IHEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc([N+](=O)[O-])c1 ZINC000002369693 568835198 /nfs/dbraw/zinc/83/51/98/568835198.db2.gz UZLVMQOUSHJRGF-UHFFFAOYSA-N 0 0 440.393 3.506 50 30 IHEARN C=CCOc1ccc([C@@H]2c3c([nH]c(=S)[nH]c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000006143979 568845878 /nfs/dbraw/zinc/84/58/78/568845878.db2.gz BWYPUPSQTWYCAS-KRWDZBQOSA-N 0 0 439.537 3.833 50 30 IHEARN CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1cccs1 ZINC000006147696 568846438 /nfs/dbraw/zinc/84/64/38/568846438.db2.gz HUBOHLXEHBZOTN-ZCXPIULRSA-N 0 0 437.593 3.799 50 30 IHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019923919 568855495 /nfs/dbraw/zinc/85/54/95/568855495.db2.gz PLVIGTHZDDHBIJ-HXUWFJFHSA-N 0 0 446.525 3.855 50 30 IHEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000024610060 568860598 /nfs/dbraw/zinc/86/05/98/568860598.db2.gz KITSPDNVNPUFED-UHFFFAOYSA-N 0 0 432.517 3.571 50 30 IHEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCOCC3)n2)cc1 ZINC000016393487 568887323 /nfs/dbraw/zinc/88/73/23/568887323.db2.gz NDMSEERDDFKFHW-UHFFFAOYSA-N 0 0 437.443 3.599 50 30 IHEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O ZINC000001875471 568917192 /nfs/dbraw/zinc/91/71/92/568917192.db2.gz ROYWMEWWBGZAGO-FSJBWODESA-N 0 0 449.517 3.649 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cccc(O)c2)C[C@H]1C ZINC000524729890 569125936 /nfs/dbraw/zinc/12/59/36/569125936.db2.gz NHCVTTGGRACUPE-XFNZEKPQSA-N 0 0 429.856 3.982 50 30 biogenic IHEARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000010218693 569153523 /nfs/dbraw/zinc/15/35/23/569153523.db2.gz FFKHZJPIDDHDCH-AWEZNQCLSA-N 0 0 432.567 3.946 50 30 IHEARN Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000009490428 569184738 /nfs/dbraw/zinc/18/47/38/569184738.db2.gz MJMBEIGKDIPVBV-UHFFFAOYSA-N 0 0 442.512 3.953 50 30 IHEARN COC(CN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1ccccc1)OC ZINC000252628310 569203677 /nfs/dbraw/zinc/20/36/77/569203677.db2.gz SNGDPVPSJZXDKU-SFHVURJKSA-N 0 0 427.526 3.574 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3c(F)cccc3F)n1CC(C)C)c2=O ZINC000252671909 569210016 /nfs/dbraw/zinc/21/00/16/569210016.db2.gz OOKFMEOGCBKRCS-UHFFFAOYSA-N 0 0 447.445 3.505 50 30 IHEARN COc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(OC)c1 ZINC000002294511 569268131 /nfs/dbraw/zinc/26/81/31/569268131.db2.gz DVUDYEFPWTZHTG-ZDUSSCGKSA-N 0 0 427.219 3.837 50 30 IHEARN N#Cc1c2c(sc1Nc1nc3ccccc3nc1N1CCC(C(N)=O)CC1)CCCC2 ZINC000002319231 569273497 /nfs/dbraw/zinc/27/34/97/569273497.db2.gz DEAUXBUDVRGUAX-UHFFFAOYSA-N 0 0 432.553 3.887 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]12C ZINC000253501583 569283426 /nfs/dbraw/zinc/28/34/26/569283426.db2.gz JZPSRZBVUXAFOV-CAXCCDQUSA-N 0 0 426.509 3.504 50 30 IHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000009281713 569294942 /nfs/dbraw/zinc/29/49/42/569294942.db2.gz MFKXAKJVZIDGSS-SGWCAAJKSA-N 0 0 429.455 3.591 50 30 IHEARN COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCCc4ccccc4)cc3[nH]c2=O)cc1 ZINC000020177067 569354523 /nfs/dbraw/zinc/35/45/23/569354523.db2.gz VQTRXMYKRZPCDE-KQWNVCNZSA-N 0 0 441.487 3.799 50 30 biogenic IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(F)c1 ZINC000020309225 569359619 /nfs/dbraw/zinc/35/96/19/569359619.db2.gz UXCNGXUHCCEOPX-LJQANCHMSA-N 0 0 432.879 3.715 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccc(F)c1 ZINC000020309348 569359641 /nfs/dbraw/zinc/35/96/41/569359641.db2.gz OECGIWLYYFGKPW-OAQYLSRUSA-N 0 0 434.467 3.824 50 30 IHEARN N#Cc1ccc(OS(=O)(=O)CC2CCN(C(=O)OCc3ccccc3)CC2)c(Cl)c1 ZINC000095394571 569363533 /nfs/dbraw/zinc/36/35/33/569363533.db2.gz NFOJRVHZBYBDOJ-UHFFFAOYSA-N 0 0 448.928 3.969 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2ccc(Cl)cc2)c1=O ZINC000096292345 569391328 /nfs/dbraw/zinc/39/13/28/569391328.db2.gz WDNNZZXDIDMYMV-UHFFFAOYSA-N 0 0 428.826 3.515 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc([N+](=O)[O-])c1)sc1c2CCC1 ZINC000002647336 569414350 /nfs/dbraw/zinc/41/43/50/569414350.db2.gz DAZZFVMCOQWODT-UHFFFAOYSA-N 0 0 442.522 3.772 50 30 IHEARN CCOc1cc(C#N)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000002762057 569420576 /nfs/dbraw/zinc/42/05/76/569420576.db2.gz ZAVJWHLKXUHPQG-UHFFFAOYSA-N 0 0 436.249 3.888 50 30 IHEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC#N ZINC000002772276 569420957 /nfs/dbraw/zinc/42/09/57/569420957.db2.gz LYVVRYUNHKIXBN-UHFFFAOYSA-N 0 0 445.212 3.665 50 30 IHEARN CCN(CC)C(=O)c1sc(NC(=O)c2nn(CC)cc2Br)c(C#N)c1C ZINC000002782494 569421212 /nfs/dbraw/zinc/42/12/12/569421212.db2.gz AWZRAIQUCCJMAT-UHFFFAOYSA-N 0 0 438.351 3.641 50 30 IHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)nc1-c1ccc(F)cc1 ZINC000029147035 569427503 /nfs/dbraw/zinc/42/75/03/569427503.db2.gz WHZJZWNACXYDHH-UHFFFAOYSA-N 0 0 444.513 3.702 50 30 IHEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)n2N)cc1 ZINC000003295806 569444650 /nfs/dbraw/zinc/44/46/50/569444650.db2.gz XUBFNCILKNZPEL-UHFFFAOYSA-N 0 0 434.569 3.995 50 30 IHEARN C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2sc(CC)cc2c1=O ZINC000003362767 569447972 /nfs/dbraw/zinc/44/79/72/569447972.db2.gz WNILROMNUULVEJ-UHFFFAOYSA-N 0 0 449.623 3.749 50 30 IHEARN Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1 ZINC000058144304 569448666 /nfs/dbraw/zinc/44/86/66/569448666.db2.gz WGWMVVATRUEOFZ-XAYXJRQQSA-N 0 0 425.492 3.535 50 30 IHEARN C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2ccc(Cl)cc2c1=O ZINC000003446906 569451461 /nfs/dbraw/zinc/45/14/61/569451461.db2.gz DAXFMWJSMCXQDX-UHFFFAOYSA-N 0 0 449.923 3.762 50 30 IHEARN N#Cc1cc2c(nc1N1CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(Cl)ccc43)CC1)CCCC2 ZINC000032101477 569460103 /nfs/dbraw/zinc/46/01/03/569460103.db2.gz ZUAMOCAQZCTEHJ-JOCHJYFZSA-N 0 0 449.942 3.915 50 30 IHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)Cn2nnc(-c3cccs3)n2)c1C#N ZINC000008736181 569472739 /nfs/dbraw/zinc/47/27/39/569472739.db2.gz VVZWFDLSHSYCOL-UHFFFAOYSA-N 0 0 435.488 3.518 50 30 IHEARN CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000008768687 569475023 /nfs/dbraw/zinc/47/50/23/569475023.db2.gz MIPDJQDBEDRGFZ-OAQYLSRUSA-N 0 0 438.446 3.762 50 30 IHEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000008836214 569478001 /nfs/dbraw/zinc/47/80/01/569478001.db2.gz ZPSNCVBAVDRDTQ-IPPBACCNSA-N 0 0 439.454 3.513 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008836148 569478018 /nfs/dbraw/zinc/47/80/18/569478018.db2.gz XYTKHQBBHFRZGJ-OAQYLSRUSA-N 0 0 445.431 3.777 50 30 IHEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCc1c(Cl)cccc1Cl ZINC000008927009 569487296 /nfs/dbraw/zinc/48/72/96/569487296.db2.gz HDRJTAKIKIYREJ-LSFURLLWSA-N 0 0 434.283 3.814 50 30 IHEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008951475 569489848 /nfs/dbraw/zinc/48/98/48/569489848.db2.gz OYCSEQGQRVDIAL-BBJIBYMTSA-N 0 0 446.514 3.685 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc43)n2N)cc1Cl ZINC000009119994 569503705 /nfs/dbraw/zinc/50/37/05/569503705.db2.gz GIDJIQAWHSVRHH-UHFFFAOYSA-N 0 0 448.939 3.992 50 30 IHEARN COc1ccc(CN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1 ZINC000009158715 569508505 /nfs/dbraw/zinc/50/85/05/569508505.db2.gz XTEUBLFAHKVAET-GZTJUZNOSA-N 0 0 440.550 3.947 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009187410 569510323 /nfs/dbraw/zinc/51/03/23/569510323.db2.gz ISLHRHZWFSGYIO-NCUQJHPUSA-N 0 0 448.997 3.964 50 30 IHEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009192744 569510753 /nfs/dbraw/zinc/51/07/53/569510753.db2.gz GXIVCNPTMVRXSC-NRFANRHFSA-N 0 0 435.480 3.932 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009243420 569514905 /nfs/dbraw/zinc/51/49/05/569514905.db2.gz DHBBNIDFLADKAI-FQEVSTJZSA-N 0 0 431.404 3.781 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000009272740 569517981 /nfs/dbraw/zinc/51/79/81/569517981.db2.gz HDSNRDRKRFPXDT-KUHUBIRLSA-N 0 0 429.494 3.523 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290040 569519672 /nfs/dbraw/zinc/51/96/72/569519672.db2.gz LQURLXKZDJJXDB-UHFFFAOYSA-N 0 0 429.527 3.664 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)c1ccc(Cl)cc1Cl ZINC000009302998 569520941 /nfs/dbraw/zinc/52/09/41/569520941.db2.gz BYJVCJOWZCJPST-FOQCPVEISA-N 0 0 441.361 3.909 50 30 IHEARN CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1cccc(C#N)c1 ZINC000009377384 569527456 /nfs/dbraw/zinc/52/74/56/569527456.db2.gz CBEPCLJJSGZOHW-UHFFFAOYSA-N 0 0 426.325 3.904 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000009380371 569527945 /nfs/dbraw/zinc/52/79/45/569527945.db2.gz FJVMUJPTPLWSEP-AUUYWEPGSA-N 0 0 429.494 3.523 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nncn2-c2ccccc2)c1C#N ZINC000009467045 569538297 /nfs/dbraw/zinc/53/82/97/569538297.db2.gz VPIXENQFZVOTDR-UHFFFAOYSA-N 0 0 432.509 3.929 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009488650 569539972 /nfs/dbraw/zinc/53/99/72/569539972.db2.gz NRUZOIJKHKPOIX-MMCXBBQTSA-N 0 0 448.997 3.964 50 30 IHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000009494377 569540963 /nfs/dbraw/zinc/54/09/63/569540963.db2.gz MBHSXBNWLBGUBS-APPDUMDISA-N 0 0 425.510 3.954 50 30 IHEARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000009499121 569541416 /nfs/dbraw/zinc/54/14/16/569541416.db2.gz RLQDXGYVYISRPG-SNVBAGLBSA-N 0 0 433.324 3.957 50 30 IHEARN N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000009508006 569542203 /nfs/dbraw/zinc/54/22/03/569542203.db2.gz VETNIMVGMSPONT-UHFFFAOYSA-N 0 0 447.944 3.794 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)Cc2ccc(Cl)cc2)c1C#N ZINC000009592385 569550302 /nfs/dbraw/zinc/55/03/02/569550302.db2.gz ATVVWYZIMHNPML-UHFFFAOYSA-N 0 0 425.872 3.996 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nnc1-c1ccncc1 ZINC000009714950 569562977 /nfs/dbraw/zinc/56/29/77/569562977.db2.gz SCUYPGDVKJWEGV-UHFFFAOYSA-N 0 0 430.877 3.819 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944510 569574092 /nfs/dbraw/zinc/57/40/92/569574092.db2.gz MXASTEDJTPCFIW-OLZOCXBDSA-N 0 0 433.603 3.644 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc4c(c3)OCO4)o1)CCC2 ZINC000009995236 569577024 /nfs/dbraw/zinc/57/70/24/569577024.db2.gz AYNOPNITLGVRAM-UHFFFAOYSA-N 0 0 426.479 3.618 50 30 IHEARN N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCCC2 ZINC000010186812 569578471 /nfs/dbraw/zinc/57/84/71/569578471.db2.gz PHZVNYBBILPYGQ-UHFFFAOYSA-N 0 0 449.623 3.990 50 30 IHEARN N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2 ZINC000010186806 569578507 /nfs/dbraw/zinc/57/85/07/569578507.db2.gz HJKFVVKFCDHGJI-UHFFFAOYSA-N 0 0 435.596 3.599 50 30 IHEARN Cc1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C ZINC000010187246 569578589 /nfs/dbraw/zinc/57/85/89/569578589.db2.gz VFAXWQNVOOTZLT-LBPRGKRZSA-N 0 0 429.976 3.743 50 30 IHEARN N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2c1CCCC2 ZINC000010337432 569581235 /nfs/dbraw/zinc/58/12/35/569581235.db2.gz HHAZHLUWGXPKLV-UHFFFAOYSA-N 0 0 447.557 3.677 50 30 IHEARN N#Cc1c2c(sc1NC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CCC2 ZINC000010337518 569581317 /nfs/dbraw/zinc/58/13/17/569581317.db2.gz WTXRMXPJCCZTNE-UHFFFAOYSA-N 0 0 449.985 3.801 50 30 IHEARN C#CCNC(=O)c1ccccc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000058309236 518286086 /nfs/dbraw/zinc/28/60/86/518286086.db2.gz FAHQXKKCIKQBNZ-UHFFFAOYSA-N 0 0 437.399 3.707 50 30 IHEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Cl ZINC000003005478 518317315 /nfs/dbraw/zinc/31/73/15/518317315.db2.gz BTKFEBFMBMMLRM-AHEVQNHNSA-N 0 0 428.293 3.993 50 30 IHEARN C=C(C)CN(CC)C(=O)COC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2 ZINC000021474978 518593508 /nfs/dbraw/zinc/59/35/08/518593508.db2.gz YIVTTZTUBWPMQC-UHFFFAOYSA-N 0 0 428.510 3.585 50 30 IHEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(Cl)ccc1OC1CCN(C(C)=O)CC1 ZINC000012580782 518688722 /nfs/dbraw/zinc/68/87/22/518688722.db2.gz UGQQOIIYAPMAFN-MRXNPFEDSA-N 0 0 434.964 3.731 50 30 IHEARN C=CCN(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003329727 518756246 /nfs/dbraw/zinc/75/62/46/518756246.db2.gz FCLDMRSOROGLCS-UHFFFAOYSA-N 0 0 427.353 3.529 50 30 IHEARN C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C(C(=O)OCCOC)=C1C ZINC000023219177 518839379 /nfs/dbraw/zinc/83/93/79/518839379.db2.gz RJHDVZMKYIVRFS-QHCPKHFHSA-N 0 0 436.508 3.982 50 30 IHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc2OCC(C)(C)C1=O ZINC000009167242 518875969 /nfs/dbraw/zinc/87/59/69/518875969.db2.gz LVKLEMVHEVVWSE-UHFFFAOYSA-N 0 0 448.516 3.963 50 30 IHEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NC[C@H]2CCCO2)c1 ZINC000037600487 518902506 /nfs/dbraw/zinc/90/25/06/518902506.db2.gz BDFVXUAXBSNIFY-JOCHJYFZSA-N 0 0 425.504 3.566 50 30 IHEARN C=CCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCC)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000034928264 518921962 /nfs/dbraw/zinc/92/19/62/518921962.db2.gz GNOVHQVENQVMCA-YADHBBJMSA-N 0 0 438.524 3.705 50 30 IHEARN C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccccc2CC=C)c(OC)c1 ZINC000004600018 518948838 /nfs/dbraw/zinc/94/88/38/518948838.db2.gz PJFBWFARVWDCHI-KOEQRZSOSA-N 0 0 425.554 3.866 50 30 IHEARN C=CCNc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000002495676 518964497 /nfs/dbraw/zinc/96/44/97/518964497.db2.gz TYMLTBFFYPMQNZ-UHFFFAOYSA-N 0 0 438.288 3.993 50 30 IHEARN C=CCOc1ccc(CN(C)Cc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 ZINC000012986605 519031443 /nfs/dbraw/zinc/03/14/43/519031443.db2.gz REOCUFXDGXMMRA-UHFFFAOYSA-N 0 0 425.485 3.959 50 30 IHEARN C=CCOc1ccc(CN(C)Cc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)cc1 ZINC000058176717 519033043 /nfs/dbraw/zinc/03/30/43/519033043.db2.gz QMLNWVOQKUXHGZ-UHFFFAOYSA-N 0 0 442.585 3.503 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354320 519060116 /nfs/dbraw/zinc/06/01/16/519060116.db2.gz OWWZMYDFKQCXJP-QMHKHESXSA-N 0 0 449.503 3.800 50 30 IHEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCC(=O)NC[C@H]1CCCO1 ZINC000021494358 519162712 /nfs/dbraw/zinc/16/27/12/519162712.db2.gz PHTQMVSWNNBZTR-MRXNPFEDSA-N 0 0 441.578 3.698 50 30 IHEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1cn(CC)c2ccccc12 ZINC000009095932 519182253 /nfs/dbraw/zinc/18/22/53/519182253.db2.gz JWDSETSNXGNOPI-UHFFFAOYSA-N 0 0 449.536 3.937 50 30 IHEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000009263518 519189046 /nfs/dbraw/zinc/18/90/46/519189046.db2.gz FXVWLIOMVZITEO-UHFFFAOYSA-N 0 0 438.509 3.811 50 30 IHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1sc2ncccc2c1N ZINC000064794687 519205830 /nfs/dbraw/zinc/20/58/30/519205830.db2.gz YLLOTSCYVIIAFF-UHFFFAOYSA-N 0 0 428.587 3.864 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(C)cc2)c1C ZINC000064813786 519269397 /nfs/dbraw/zinc/26/93/97/519269397.db2.gz RGTQUUBWOSHSMT-UHFFFAOYSA-N 0 0 427.508 3.850 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(OC)cc2)c1C ZINC000021807233 519271023 /nfs/dbraw/zinc/27/10/23/519271023.db2.gz WTRQVUDJRJHEJC-UHFFFAOYSA-N 0 0 443.507 3.632 50 30 IHEARN CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020789783 519457945 /nfs/dbraw/zinc/45/79/45/519457945.db2.gz PIMOEEBQNIIPRN-UHFFFAOYSA-N 0 0 432.568 3.965 50 30 IHEARN CC1(C)CC(=O)C(=CN[C@@H]2[C@H](c3ccccc3)Nc3ncnn3[C@H]2c2ccccc2)C(=O)C1 ZINC000245276910 520251863 /nfs/dbraw/zinc/25/18/63/520251863.db2.gz ZKVGZJGFVDAIGY-VXNXHJTFSA-N 0 0 441.535 3.835 50 30 IHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC ZINC000002190639 520252625 /nfs/dbraw/zinc/25/26/25/520252625.db2.gz RCHAQFKHOJTUGU-JOCHJYFZSA-N 0 0 429.513 3.642 50 30 IHEARN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccccc1 ZINC000020310281 520602564 /nfs/dbraw/zinc/60/25/64/520602564.db2.gz CKUWSBSHFRALDA-JOCHJYFZSA-N 0 0 438.524 3.711 50 30 IHEARN CC1CCN(c2ccc(C(=O)N3CCN([C@H](C#N)c4ccccc4)CC3)cc2[N+](=O)[O-])CC1 ZINC000049581240 521038710 /nfs/dbraw/zinc/03/87/10/521038710.db2.gz RPBRAZPYSNTGDU-XMMPIXPASA-N 0 0 447.539 3.854 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)cc1OC ZINC000008951534 521265628 /nfs/dbraw/zinc/26/56/28/521265628.db2.gz IUDSGXFODIGGJR-QFIPXVFZSA-N 0 0 439.508 3.935 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1 ZINC000033936391 521709996 /nfs/dbraw/zinc/70/99/96/521709996.db2.gz WRYFIHYCEODQDR-LXGCGDOSSA-N 0 0 443.565 3.596 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c2)c1 ZINC000012815223 522190296 /nfs/dbraw/zinc/19/02/96/522190296.db2.gz QRCHAQNPSHJLSH-UHFFFAOYSA-N 0 0 433.485 3.529 50 30 IHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccccc3S(C)(=O)=O)c2)c1 ZINC000032905882 522190685 /nfs/dbraw/zinc/19/06/85/522190685.db2.gz IIQSZGZJCTVHTM-UHFFFAOYSA-N 0 0 433.485 3.529 50 30 IHEARN COc1cc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2ccncc2)cc(OC)c1 ZINC000035480994 522629914 /nfs/dbraw/zinc/62/99/14/522629914.db2.gz YKHBSRAEISSSIV-UHFFFAOYSA-N 0 0 433.512 3.563 50 30 IHEARN COc1cc(OC)c([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1OC ZINC000012323091 522833046 /nfs/dbraw/zinc/83/30/46/522833046.db2.gz YMBHZJNKCBRMFF-YBTHPKLGSA-N 0 0 438.440 3.668 50 30 IHEARN COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(C#N)n(C)c1C ZINC000012513944 522869399 /nfs/dbraw/zinc/86/93/99/522869399.db2.gz GEKGRWTUTZWZBM-GOSISDBHSA-N 0 0 432.908 3.881 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 ZINC000000872720 522882956 /nfs/dbraw/zinc/88/29/56/522882956.db2.gz BMSSSBXCJNONFD-MZNJEOGPSA-N 0 0 449.503 3.944 50 30 IHEARN COC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001059979 522893094 /nfs/dbraw/zinc/89/30/94/522893094.db2.gz YSSDYIIAINQYGJ-OAQYLSRUSA-N 0 0 432.476 3.678 50 30 IHEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1OC(C)=O ZINC000217662812 522927134 /nfs/dbraw/zinc/92/71/34/522927134.db2.gz ZMOPRUXYEWGUAU-HNNXBMFYSA-N 0 0 438.432 3.939 50 30 biogenic IHEARN COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019760604 522954891 /nfs/dbraw/zinc/95/48/91/522954891.db2.gz UGNSBCMBXJAMMP-AOMKIAJQSA-N 0 0 441.524 3.727 50 30 IHEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc(OC)c1OC ZINC000020722532 522966253 /nfs/dbraw/zinc/96/62/53/522966253.db2.gz VTWLKJJPYVTBLU-NSPYISDASA-N 0 0 438.440 3.668 50 30 IHEARN COC(=O)COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC ZINC000217845549 523217740 /nfs/dbraw/zinc/21/77/40/523217740.db2.gz DHKLBHUBWUKMDA-OAHLLOKOSA-N 0 0 438.432 3.557 50 30 biogenic IHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-] ZINC000003356877 523247207 /nfs/dbraw/zinc/24/72/07/523247207.db2.gz QKPSRAARISQDCJ-UHFFFAOYSA-N 0 0 433.424 3.835 50 30 IHEARN COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2C2CCCCC2)cc1OC ZINC000013135001 523256553 /nfs/dbraw/zinc/25/65/53/523256553.db2.gz WPCCGXADOOFTQY-UHFFFAOYSA-N 0 0 443.573 3.932 50 30 IHEARN COc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2F)cc1CN1CCSCC1 ZINC000017100500 523443764 /nfs/dbraw/zinc/44/37/64/523443764.db2.gz WQQBYKAJUCQOPY-FSJBWODESA-N 0 0 436.553 3.843 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(F)cc2)c1C ZINC000032971853 523639167 /nfs/dbraw/zinc/63/91/67/523639167.db2.gz IJJGXISCCHUZDS-UHFFFAOYSA-N 0 0 437.475 3.786 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(F)c2)c1C ZINC000032971850 523639289 /nfs/dbraw/zinc/63/92/89/523639289.db2.gz DPGSIKBXVBUUPG-UHFFFAOYSA-N 0 0 437.475 3.786 50 30 IHEARN COc1ccc(CCNC(=NC(=O)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1OC ZINC000012661182 523952205 /nfs/dbraw/zinc/95/22/05/523952205.db2.gz LNSHVYDROJNBPY-UHFFFAOYSA-N 0 0 448.527 3.943 50 30 biogenic IHEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000035352883 524008715 /nfs/dbraw/zinc/00/87/15/524008715.db2.gz AMWJIZNDVJYGCZ-OCIPIQTLSA-N 0 0 443.594 3.996 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2cccc(Cl)c2)c(=O)c1C#N ZINC000033048834 524512736 /nfs/dbraw/zinc/51/27/36/524512736.db2.gz ZQROLBDKYRBTRW-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000013552382 524591088 /nfs/dbraw/zinc/59/10/88/524591088.db2.gz KVWLISQWCUPDEW-KZKMUKRCSA-N 0 0 430.917 3.689 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3nc(-n4cnnc4)ccc3Br)sc2C1 ZINC000021721203 524722478 /nfs/dbraw/zinc/72/24/78/524722478.db2.gz JRWLUCUNKGZYHY-SNVBAGLBSA-N 0 0 443.330 3.735 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccco1 ZINC000102613297 524802331 /nfs/dbraw/zinc/80/23/31/524802331.db2.gz KOOTWGACDJSDEU-NHFXJNLRSA-N 0 0 434.404 3.818 50 30 IHEARN COc1ccc(S(=O)(=O)O/N=C2\CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000012952307 525091153 /nfs/dbraw/zinc/09/11/53/525091153.db2.gz URMANQHESLCSOL-RJCBAWPRSA-N 0 0 449.441 3.931 50 30 IHEARN Cc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c(C)c1 ZINC000102787793 525404109 /nfs/dbraw/zinc/40/41/09/525404109.db2.gz BQKNHVFERWEWBE-FLFQWRMESA-N 0 0 429.542 3.524 50 30 IHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1OC ZINC000012321662 525430400 /nfs/dbraw/zinc/43/04/00/525430400.db2.gz XGFQSSPXBYORQZ-ADLMAVQZSA-N 0 0 438.440 3.668 50 30 IHEARN COc1ccc2c(c1)c(C(=O)C1=Cc3c(cc4c(c3OC)OCO4)CCN1C)c(C)n2C ZINC000040309917 525600748 /nfs/dbraw/zinc/60/07/48/525600748.db2.gz ORERAVAXTCLKKW-UHFFFAOYSA-N 0 0 434.492 3.944 50 30 biogenic IHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN(C)C[C@@H]2COc3ccccc3O2)c1C#N ZINC000012607024 525679327 /nfs/dbraw/zinc/67/93/27/525679327.db2.gz YAWKKXOAZPQUNS-HXUWFJFHSA-N 0 0 448.498 3.815 50 30 IHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN(C)Cc2nc3ccccc3s2)c1C#N ZINC000057290058 525682168 /nfs/dbraw/zinc/68/21/68/525682168.db2.gz LSIUELSUZOHBGC-QGZVFWFLSA-N 0 0 437.569 3.836 50 30 IHEARN N#CCc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 ZINC000032854230 526485491 /nfs/dbraw/zinc/48/54/91/526485491.db2.gz CSMPARYMOCFZJI-SFHVURJKSA-N 0 0 435.480 3.770 50 30 IHEARN N#Cc1c(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)sc2c1CCCC2 ZINC000012137584 526529490 /nfs/dbraw/zinc/52/94/90/526529490.db2.gz VJZNPRDXNVKVOU-UHFFFAOYSA-N 0 0 441.578 3.878 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000013554618 526606138 /nfs/dbraw/zinc/60/61/38/526606138.db2.gz USAILCUYPHGING-NPWLIUPYSA-N 0 0 448.997 3.570 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)N[C@H](c3cccs3)c3ccc(F)cc3)CC2)cc1 ZINC000022799491 526614825 /nfs/dbraw/zinc/61/48/25/526614825.db2.gz XVCBRTKFODETCO-VWLOTQADSA-N 0 0 448.567 3.782 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000021363734 526718384 /nfs/dbraw/zinc/71/83/84/526718384.db2.gz UCQNJKMBWVWGQT-UHFFFAOYSA-N 0 0 448.527 3.545 50 30 IHEARN N#Cc1cccc(S(=O)(=O)N(CC(=O)N2CCCc3cccc(F)c32)c2ccccc2)c1 ZINC000012746529 526730685 /nfs/dbraw/zinc/73/06/85/526730685.db2.gz HCNYFTJZJXMMRS-UHFFFAOYSA-N 0 0 449.507 3.872 50 30 IHEARN O=C1N/C(=N\N=C\c2ccc3c(c2)OCCO3)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000012192167 527043670 /nfs/dbraw/zinc/04/36/70/527043670.db2.gz ZROSCVUDXGRESW-HPMPDSITSA-N 0 0 449.504 3.937 50 30 IHEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccc2c(c1)OCO2 ZINC000009481185 527124072 /nfs/dbraw/zinc/12/40/72/527124072.db2.gz KVKMRKFZLLSMJJ-FBHDLOMBSA-N 0 0 440.404 3.938 50 30 IHEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNC[C@H]1CCCO1 ZINC000020575753 527138660 /nfs/dbraw/zinc/13/86/60/527138660.db2.gz QTUWQMWQOHAWGZ-QJISPJEISA-N 0 0 438.958 3.544 50 30 IHEARN O=C(Cc1csc(NC(=O)c2ccco2)n1)Nc1cccc(C#Cc2ccccn2)c1 ZINC000040051058 527338487 /nfs/dbraw/zinc/33/84/87/527338487.db2.gz PXJSNLBPYFGQMY-UHFFFAOYSA-N 0 0 428.473 3.964 50 30 IHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 ZINC000001205237 555680278 /nfs/dbraw/zinc/68/02/78/555680278.db2.gz AOMXRHHDKDXTAV-SFHVURJKSA-N 0 0 432.270 3.955 50 30 IHEARN N#CCNC(=O)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000002756498 555811185 /nfs/dbraw/zinc/81/11/85/555811185.db2.gz CXFLCXKADUUTPN-GHMZBOCLSA-N 0 0 428.212 3.559 50 30 IHEARN Oc1ccc(Br)cc1CN=Nc1cc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004119301 555964097 /nfs/dbraw/zinc/96/40/97/555964097.db2.gz PPYTWPWOPSVKLI-FYJGNVAPSA-N 0 0 431.338 3.591 50 30 IHEARN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(Br)c1O ZINC000002310052 556075509 /nfs/dbraw/zinc/07/55/09/556075509.db2.gz ICXLUPXTHSPICP-ODCIPOBUSA-N 0 0 434.315 3.696 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1 ZINC000006382186 556086223 /nfs/dbraw/zinc/08/62/23/556086223.db2.gz VQJAXHIZWZMKKU-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000006601498 556097405 /nfs/dbraw/zinc/09/74/05/556097405.db2.gz ILDJOVIXHQQKJO-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000008455498 556185608 /nfs/dbraw/zinc/18/56/08/556185608.db2.gz LBFIQKSXKXZWBE-INIZCTEOSA-N 0 0 434.283 3.524 50 30 IHEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000008927010 556234499 /nfs/dbraw/zinc/23/44/99/556234499.db2.gz ALQNRGIBURCXGH-LSFURLLWSA-N 0 0 434.283 3.814 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000008926697 556234518 /nfs/dbraw/zinc/23/45/18/556234518.db2.gz QTJIAFZWBDDYCM-LJQANCHMSA-N 0 0 431.872 3.669 50 30 IHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1 ZINC000009087144 556245503 /nfs/dbraw/zinc/24/55/03/556245503.db2.gz PJOKLKHGODBERS-INIZCTEOSA-N 0 0 436.689 3.673 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000009243939 556267050 /nfs/dbraw/zinc/26/70/50/556267050.db2.gz UMPUFYAMLJRACZ-NRFANRHFSA-N 0 0 433.416 3.535 50 30 IHEARN CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C(C)C)=C(Br)C1=O ZINC000009833207 556312651 /nfs/dbraw/zinc/31/26/51/556312651.db2.gz MPNKFFFYVZRXPQ-QGOAFFKASA-N 0 0 427.276 3.559 50 30 IHEARN COc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3ccccc32)cc1OC ZINC000010059213 556324123 /nfs/dbraw/zinc/32/41/23/556324123.db2.gz STSCHUQKNMNCNV-CFQHJMILSA-N 0 0 433.460 3.704 50 30 IHEARN COc1cccc(C[C@@H]2S/C(=N\N=C\c3ccc(OC(C)C)c(OC)c3)NC2=O)c1 ZINC000012042387 556391545 /nfs/dbraw/zinc/39/15/45/556391545.db2.gz RTXYDYYGONLNLJ-IYHCKTHZSA-N 0 0 427.526 3.655 50 30 IHEARN Cc1cc(CN2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)no1 ZINC000022930187 556402920 /nfs/dbraw/zinc/40/29/20/556402920.db2.gz GGXGADACYVKPRV-UHFFFAOYSA-N 0 0 438.576 3.535 50 30 IHEARN CCOc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)ccc1O ZINC000004541050 556430318 /nfs/dbraw/zinc/43/03/18/556430318.db2.gz ZDJIDBNHTBWLAM-NRFANRHFSA-N 0 0 425.481 3.632 50 30 IHEARN CC(N=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc(Br)cc1 ZINC000015012189 556483736 /nfs/dbraw/zinc/48/37/36/556483736.db2.gz IGCKOAZNRTUZIA-ZVHZXABRSA-N 0 0 430.354 3.671 50 30 IHEARN Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000015023931 556488799 /nfs/dbraw/zinc/48/87/99/556488799.db2.gz ZKCIZRUNBYAAHG-TTZMFTMZSA-N 0 0 434.499 3.636 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl ZINC000033936365 556569754 /nfs/dbraw/zinc/56/97/54/556569754.db2.gz LCDCXQRBGZMGFG-CYKIYJRWSA-N 0 0 435.879 3.655 50 30 IHEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NCC(F)(F)F ZINC000032910418 556575668 /nfs/dbraw/zinc/57/56/68/556575668.db2.gz AUXZLWWPWHKDEZ-UHFFFAOYSA-N 0 0 429.445 3.675 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016193118 556588986 /nfs/dbraw/zinc/58/89/86/556588986.db2.gz WBUJNSIBFIVXDL-HXUWFJFHSA-N 0 0 440.452 3.608 50 30 IHEARN C=CCc1cc(/C=C2/NC(=S)N(CC)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000220958327 556590971 /nfs/dbraw/zinc/59/09/71/556590971.db2.gz LBOGMCKERKDBBX-UDWIEESQSA-N 0 0 433.533 3.952 50 30 IHEARN COc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1OC ZINC000032973521 556594372 /nfs/dbraw/zinc/59/43/72/556594372.db2.gz FZJVITUVROWADL-UHFFFAOYSA-N 0 0 449.555 3.803 50 30 IHEARN COc1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973542 556594389 /nfs/dbraw/zinc/59/43/89/556594389.db2.gz VLFPGLQZNDYIET-UHFFFAOYSA-N 0 0 441.482 3.764 50 30 IHEARN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1 ZINC000033691735 556621593 /nfs/dbraw/zinc/62/15/93/556621593.db2.gz XULFJRVCKBHOOR-ZHZULCJRSA-N 0 0 436.489 3.772 50 30 IHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C(C)C)cc2)cc1OC ZINC000017095898 556659562 /nfs/dbraw/zinc/65/95/62/556659562.db2.gz SYJWDCOASWJDFH-QRVIBDJDSA-N 0 0 428.514 3.530 50 30 IHEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3)C2)cc(OC)c1OC ZINC000018190794 556686155 /nfs/dbraw/zinc/68/61/55/556686155.db2.gz XEAWTGAOONSKNR-QRQCRPRQSA-N 0 0 432.480 3.720 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c(OC)c1 ZINC000013735916 556722168 /nfs/dbraw/zinc/72/21/68/556722168.db2.gz CLEHWFRRVWNULV-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096309645 556760418 /nfs/dbraw/zinc/76/04/18/556760418.db2.gz KRFMPFZHGKIPKI-JOCHJYFZSA-N 0 0 445.475 3.589 50 30 IHEARN O=C(c1ccc2[nH]cnc2c1)N1CC[C@@]2(C1)NCc1ccccc1NC2=NC1CCCC1 ZINC000097942158 556812942 /nfs/dbraw/zinc/81/29/42/556812942.db2.gz SLHIQUGOJXIFRK-VWLOTQADSA-N 0 0 428.540 3.704 50 30 IHEARN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccccc3)cc2)nc1 ZINC000033138552 556872841 /nfs/dbraw/zinc/87/28/41/556872841.db2.gz FLAQCKXTXHICIH-UHFFFAOYSA-N 0 0 425.535 3.949 50 30 IHEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2)cc(OC)c1OC ZINC000046125877 557038169 /nfs/dbraw/zinc/03/81/69/557038169.db2.gz NCGXVPAWTRSIDA-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(F)c2)cc(OC)c1OC ZINC000046128216 557039044 /nfs/dbraw/zinc/03/90/44/557039044.db2.gz PEBQPGBXQMOVHQ-UHFFFAOYSA-N 0 0 438.459 3.645 50 30 IHEARN Cc1cccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)c1C ZINC000046134604 557041303 /nfs/dbraw/zinc/04/13/03/557041303.db2.gz LMOKUVWKELHYFD-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C(F)(F)F)cc2)cc1C ZINC000046140725 557041924 /nfs/dbraw/zinc/04/19/24/557041924.db2.gz AJHGSDCALRCRAG-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCOCC1 ZINC000033324460 557106349 /nfs/dbraw/zinc/10/63/49/557106349.db2.gz OUNQOGQGXQJERU-UHFFFAOYSA-N 0 0 430.258 3.984 50 30 IHEARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)N(CCC#N)c1ccccc1F ZINC000023820506 557119353 /nfs/dbraw/zinc/11/93/53/557119353.db2.gz QVPUFWBNGSFQAU-UHFFFAOYSA-N 0 0 437.302 3.950 50 30 IHEARN Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 ZINC000008696094 557120906 /nfs/dbraw/zinc/12/09/06/557120906.db2.gz HGQGBYVJRBYIQF-UHFFFAOYSA-N 0 0 433.424 3.704 50 30 IHEARN Cc1cccc(-n2nc(C(=O)Nc3ccccc3)n3c2nc(-c2ccccc2)c(C#N)c3=O)c1 ZINC000000624441 557121712 /nfs/dbraw/zinc/12/17/12/557121712.db2.gz DPRRMQVFHHWPPY-UHFFFAOYSA-N 0 0 446.470 3.980 50 30 IHEARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000024715307 557124794 /nfs/dbraw/zinc/12/47/94/557124794.db2.gz FXFPYFFQABFBKF-UHFFFAOYSA-N 0 0 448.445 3.852 50 30 IHEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)COC ZINC000011478551 557152422 /nfs/dbraw/zinc/15/24/22/557152422.db2.gz NSFWTAXQAWLDNY-MRXNPFEDSA-N 0 0 438.619 3.851 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100913621 557200922 /nfs/dbraw/zinc/20/09/22/557200922.db2.gz QYYFJCSVYHKMBF-HJNYFJLDSA-N 0 0 444.487 3.992 50 30 IHEARN Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200693 557249392 /nfs/dbraw/zinc/24/93/92/557249392.db2.gz YKHHQHDZLASCGS-DIFFPNOSSA-N 0 0 431.374 3.768 50 30 IHEARN Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200872 557249484 /nfs/dbraw/zinc/24/94/84/557249484.db2.gz ZOVGSZSDIRLJAV-BTDLBPIBSA-N 0 0 426.274 3.632 50 30 IHEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(OCc3ccccc3)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201092 557249688 /nfs/dbraw/zinc/24/96/88/557249688.db2.gz QFOHSEUXOZFJTJ-FQEVSTJZSA-N 0 0 449.466 3.807 50 30 IHEARN C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1 ZINC000072268216 557260133 /nfs/dbraw/zinc/26/01/33/557260133.db2.gz SDXSVHFEDGWATC-AVRDEDQJSA-N 0 0 437.515 3.892 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301054 557271158 /nfs/dbraw/zinc/27/11/58/557271158.db2.gz CZDYLJDXGCWRDW-LNQCCUSDSA-N 0 0 434.970 3.574 50 30 IHEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1Sc1nc[nH]n1 ZINC000100919002 557278651 /nfs/dbraw/zinc/27/86/51/557278651.db2.gz WGWYBMRNSNBHIT-HAHDFKILSA-N 0 0 430.898 3.509 50 30 IHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101228439 557280756 /nfs/dbraw/zinc/28/07/56/557280756.db2.gz QIHWAQMMQZCJSB-FXBHHXAOSA-N 0 0 443.253 3.965 50 30 IHEARN N#Cc1ccc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@@H]2c2cccnc2)cc1 ZINC000101377052 557281406 /nfs/dbraw/zinc/28/14/06/557281406.db2.gz DREURNNUPOOFQP-QGZVFWFLSA-N 0 0 433.497 3.816 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1O ZINC000002853065 557313054 /nfs/dbraw/zinc/31/30/54/557313054.db2.gz CIFYKAGUHJRYGC-UHFFFAOYSA-N 0 0 425.470 3.784 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002835358 557313374 /nfs/dbraw/zinc/31/33/74/557313374.db2.gz LAKIRQYTBAPQOI-UHFFFAOYSA-N 0 0 425.470 3.779 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102369304 557318773 /nfs/dbraw/zinc/31/87/73/557318773.db2.gz JMGIYKIAUKBQGY-MOBKVPTQSA-N 0 0 429.476 3.886 50 30 IHEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCCCC1 ZINC000000837480 557338217 /nfs/dbraw/zinc/33/82/17/557338217.db2.gz GHPUIBUXKSWAKS-UHFFFAOYSA-N 0 0 429.567 3.844 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102541602 557348297 /nfs/dbraw/zinc/34/82/97/557348297.db2.gz QOWBBKLGJYYQST-JEFHYQBXSA-N 0 0 442.471 3.733 50 30 IHEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102565093 557354479 /nfs/dbraw/zinc/35/44/79/557354479.db2.gz UEXLBCNLFQXHSK-MRJHHRETSA-N 0 0 447.447 3.876 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102641627 557363419 /nfs/dbraw/zinc/36/34/19/557363419.db2.gz XXZLBFOEAZYFRH-IUOUCKIRSA-N 0 0 430.460 3.928 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000102645989 557363825 /nfs/dbraw/zinc/36/38/25/557363825.db2.gz ZEHYJJVBOMQJCZ-NHFXJNLRSA-N 0 0 433.395 3.751 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1 ZINC000102645846 557363922 /nfs/dbraw/zinc/36/39/22/557363922.db2.gz WVULRUXAQAQIBK-UKTJGKINSA-N 0 0 427.884 3.949 50 30 IHEARN COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2ccccc2)nc1C ZINC000102725563 557369498 /nfs/dbraw/zinc/36/94/98/557369498.db2.gz NBUBRDFIBOXNLY-UYTDBDHRSA-N 0 0 438.461 3.766 50 30 IHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023816321 557376028 /nfs/dbraw/zinc/37/60/28/557376028.db2.gz WXPFHOWQONZYNK-ZDUSSCGKSA-N 0 0 437.853 3.775 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102771199 557381642 /nfs/dbraw/zinc/38/16/42/557381642.db2.gz BKKPXRRSEIDRME-MPFCKMIDSA-N 0 0 447.491 3.620 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000102804007 557386010 /nfs/dbraw/zinc/38/60/10/557386010.db2.gz XITPQAQUCBVINP-MRJHHRETSA-N 0 0 434.448 3.935 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102803733 557386049 /nfs/dbraw/zinc/38/60/49/557386049.db2.gz XXMSPOIFWVUQQP-NHFXJNLRSA-N 0 0 431.404 3.625 50 30 IHEARN N#Cc1ccc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@H]2c2cccnc2)cc1 ZINC000033436075 557397622 /nfs/dbraw/zinc/39/76/22/557397622.db2.gz DREURNNUPOOFQP-KRWDZBQOSA-N 0 0 433.497 3.816 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000102857352 557398866 /nfs/dbraw/zinc/39/88/66/557398866.db2.gz KIKPCDZEPHDSJC-ZYNFKTDBSA-N 0 0 443.883 3.655 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 ZINC000033448632 557398920 /nfs/dbraw/zinc/39/89/20/557398920.db2.gz AAJMWIHPPOHERT-YGWDUZDGSA-N 0 0 427.456 3.822 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000100447390 557403320 /nfs/dbraw/zinc/40/33/20/557403320.db2.gz OGDDSMHAIRWVBQ-HOGKFDNTSA-N 0 0 449.459 3.927 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102866482 557404482 /nfs/dbraw/zinc/40/44/82/557404482.db2.gz OJQUYTZPUXNFGF-HOGKFDNTSA-N 0 0 449.459 3.927 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1 ZINC000102879636 557407324 /nfs/dbraw/zinc/40/73/24/557407324.db2.gz KOLHOUBUUJTTEL-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102881466 557407650 /nfs/dbraw/zinc/40/76/50/557407650.db2.gz VCJSSBYGXPPOJB-JBCNATCCSA-N 0 0 445.431 3.620 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102880317 557407817 /nfs/dbraw/zinc/40/78/17/557407817.db2.gz SLFVUFHSJLSPJI-NHFXJNLRSA-N 0 0 431.404 3.625 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102930547 557413980 /nfs/dbraw/zinc/41/39/80/557413980.db2.gz JQFSEEBTUFVFMP-JBCNATCCSA-N 0 0 425.481 3.558 50 30 IHEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCOC ZINC000104183068 557452446 /nfs/dbraw/zinc/45/24/46/557452446.db2.gz PVNBLSABPYLRRK-MOBKVPTQSA-N 0 0 439.508 3.861 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2ccncc2)cc1 ZINC000045939443 557548400 /nfs/dbraw/zinc/54/84/00/557548400.db2.gz FYVUYICZPAMOBU-UHFFFAOYSA-N 0 0 445.523 3.722 50 30 IHEARN CCOC(=O)c1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc1 ZINC000045940041 557548601 /nfs/dbraw/zinc/54/86/01/557548601.db2.gz DDRGNVZZEMVMAP-UHFFFAOYSA-N 0 0 434.471 3.913 50 30 IHEARN O=C(N/C(=N/c1ccc(F)c(Cl)c1)NCc1ccncc1)c1ccc2c(c1)OCO2 ZINC000045939654 557548639 /nfs/dbraw/zinc/54/86/39/557548639.db2.gz LBNQTSOQFCFAOW-UHFFFAOYSA-N 0 0 426.835 3.810 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(CC)cc2c1=O ZINC000000641597 562918865 /nfs/dbraw/zinc/91/88/65/562918865.db2.gz XMBPYZLCBIKSFW-UHFFFAOYSA-N 0 0 425.579 3.883 50 30 IHEARN CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C ZINC000002869596 562930352 /nfs/dbraw/zinc/93/03/52/562930352.db2.gz XTDMSJJFEQHMRK-UHFFFAOYSA-N 0 0 442.522 3.810 50 30 IHEARN COc1cc(-c2c(C#N)c(N)nc(SCc3ccncc3)c2C#N)cc(OC)c1OC ZINC000020057637 563023491 /nfs/dbraw/zinc/02/34/91/563023491.db2.gz KUCLIJFLARCHBQ-UHFFFAOYSA-N 0 0 433.493 3.787 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102486613 568621291 /nfs/dbraw/zinc/62/12/91/568621291.db2.gz FEJGEZPOFYHAJE-CVCLFZMUSA-N 0 0 437.492 3.695 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000102803481 568621579 /nfs/dbraw/zinc/62/15/79/568621579.db2.gz GPDIGEPFFOOKNT-MOBKVPTQSA-N 0 0 446.459 3.734 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102883621 568621797 /nfs/dbraw/zinc/62/17/97/568621797.db2.gz BWPBBGBQRSHPKH-JBCNATCCSA-N 0 0 434.448 3.935 50 30 IHEARN CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000254877138 568645103 /nfs/dbraw/zinc/64/51/03/568645103.db2.gz DTAHVNJOQVGRGJ-VQCHMSJISA-N 0 0 432.557 3.744 50 30 IHEARN CC(=O)O[C@@H]1C[C@H]2[C@H]3CC[C@@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000257349709 568731337 /nfs/dbraw/zinc/73/13/37/568731337.db2.gz QMVKBOXOOMXFOM-AEKBVZLTSA-N 0 0 430.541 3.807 50 30 IHEARN COCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 ZINC000003349336 568746807 /nfs/dbraw/zinc/74/68/07/568746807.db2.gz UJPJHORDVUSZNB-UHFFFAOYSA-N 0 0 427.917 3.847 50 30 IHEARN CC(C)c1ccc(N2c3nc(N)c4c(N)nc(N5CCCC5)c(C#N)c4c3CC2=O)cc1 ZINC000025702764 568775529 /nfs/dbraw/zinc/77/55/29/568775529.db2.gz VLNRIGWCPYJYKK-UHFFFAOYSA-N 0 0 427.512 3.610 50 30 IHEARN C=CCc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCOCC1 ZINC000011667105 568820562 /nfs/dbraw/zinc/82/05/62/568820562.db2.gz JDQLMTCJZNCQAB-UHFFFAOYSA-N 0 0 437.565 3.795 50 30 IHEARN C=CCN(c1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1)S(C)(=O)=O ZINC000013896511 568824331 /nfs/dbraw/zinc/82/43/31/568824331.db2.gz UHSWWPJEVDCLMA-UHFFFAOYSA-N 0 0 447.988 3.563 50 30 IHEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(OC)cc3[N+](=O)[O-])c2C)C(=O)NC1=S ZINC000016225272 568829469 /nfs/dbraw/zinc/82/94/69/568829469.db2.gz SFRKYNMNNFAJNW-YBEGLDIGSA-N 0 0 440.481 3.664 50 30 IHEARN C=CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O ZINC000001134407 568833064 /nfs/dbraw/zinc/83/30/64/568833064.db2.gz VVKLOTWPWODMCF-XYOKQWHBSA-N 0 0 431.251 3.531 50 30 IHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccccc2)C1=S ZINC000001125745 568833169 /nfs/dbraw/zinc/83/31/69/568833169.db2.gz RSHWTRXDSOQXKR-LJQANCHMSA-N 0 0 427.957 3.895 50 30 IHEARN C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000001100412 568833294 /nfs/dbraw/zinc/83/32/94/568833294.db2.gz CJNSFIDXGGHFPQ-ZDUSSCGKSA-N 0 0 429.567 3.770 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1OC ZINC000002446111 568835813 /nfs/dbraw/zinc/83/58/13/568835813.db2.gz JEHYFLVPPSSEIQ-UHFFFAOYSA-N 0 0 438.509 3.642 50 30 IHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Br)c1 ZINC000001120616 568836616 /nfs/dbraw/zinc/83/66/16/568836616.db2.gz JYEZCLMGLBLDGW-PBHICJAKSA-N 0 0 432.270 3.799 50 30 IHEARN C=CCc1ccc(OC[C@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(OC)c1 ZINC000020109785 568855651 /nfs/dbraw/zinc/85/56/51/568855651.db2.gz KAWSYYYQYHMXRS-OAQYLSRUSA-N 0 0 430.976 3.947 50 30 IHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000033274680 568866447 /nfs/dbraw/zinc/86/64/47/568866447.db2.gz CHHHMKNRFABKMQ-UHFFFAOYSA-N 0 0 435.343 3.584 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1 ZINC000035681113 568897453 /nfs/dbraw/zinc/89/74/53/568897453.db2.gz YFNYACGBWPMCSO-XFXZXTDPSA-N 0 0 447.607 3.637 50 30 IHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2c1 ZINC000064473562 568930585 /nfs/dbraw/zinc/93/05/85/568930585.db2.gz LHZHUBPODZXCHW-UHFFFAOYSA-N 0 0 430.508 3.656 50 30 IHEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167555 568968526 /nfs/dbraw/zinc/96/85/26/568968526.db2.gz UCMJULYAFKYPBM-DEOSSOPVSA-N 0 0 445.500 3.749 50 30 IHEARN COc1ccccc1NC(=O)CSc1nnc(-c2cn(-c3ccc(C#N)cc3)cn2)o1 ZINC000065132304 569109860 /nfs/dbraw/zinc/10/98/60/569109860.db2.gz HCBYUNPBNOXWMH-UHFFFAOYSA-N 0 0 432.465 3.533 50 30 IHEARN C#CCN1c2ccc(Br)cc2[C@@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000010058828 569151923 /nfs/dbraw/zinc/15/19/23/569151923.db2.gz BXLZSYHJCGZPIG-ODXCJYRJSA-N 0 0 432.701 3.789 50 30 IHEARN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)cc1 ZINC000014626717 569159580 /nfs/dbraw/zinc/15/95/80/569159580.db2.gz VYYFZENQDWLKOV-UHFFFAOYSA-N 0 0 427.507 3.706 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)c1nc(-c2ccccc2)cs1 ZINC000014723618 569170158 /nfs/dbraw/zinc/17/01/58/569170158.db2.gz CKJDTMBYLPKYBQ-WAIKUNEKSA-N 0 0 438.553 3.830 50 30 IHEARN Cc1c(N=Cc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n(-c2ccccc2)n1C ZINC000252601028 569193801 /nfs/dbraw/zinc/19/38/01/569193801.db2.gz DXCCWGIHSLGKPX-UHFFFAOYSA-N 0 0 436.475 3.509 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C)c(C)c1 ZINC000252677732 569210547 /nfs/dbraw/zinc/21/05/47/569210547.db2.gz ZQLKKNQQBHPPCC-UHFFFAOYSA-N 0 0 425.492 3.597 50 30 IHEARN C=CCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc21 ZINC000002263427 569215921 /nfs/dbraw/zinc/21/59/21/569215921.db2.gz AUFXQUXUZSVPLU-BRJLIKDPSA-N 0 0 449.312 3.727 50 30 IHEARN CC1(C)[C@H](C(=O)Oc2ccc(/C=N/[C@H]3CCS(=O)(=O)C3)cc2)[C@H]1C=C(Cl)Cl ZINC000253390513 569264338 /nfs/dbraw/zinc/26/43/38/569264338.db2.gz QMIVXKYJEOARBF-STCQLOMDSA-N 0 0 430.353 3.789 50 30 IHEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002422067 569302156 /nfs/dbraw/zinc/30/21/56/569302156.db2.gz QDEQNCOZBSDVJI-MFKUBSTISA-N 0 0 427.489 3.882 50 30 IHEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000011690738 569302811 /nfs/dbraw/zinc/30/28/11/569302811.db2.gz CHKGDWXVYYCGOP-QUPMIFSKSA-N 0 0 443.482 3.900 50 30 IHEARN C[S@@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1 ZINC000225464196 569302983 /nfs/dbraw/zinc/30/29/83/569302983.db2.gz QQBUQLUFJBJGPB-HSZRJFAPSA-N 0 0 447.763 3.653 50 30 IHEARN Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)c1 ZINC000013029459 569307359 /nfs/dbraw/zinc/30/73/59/569307359.db2.gz GYNMKFRKOHJUCK-XAYXJRQQSA-N 0 0 425.492 3.535 50 30 IHEARN CC[C@@H](C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCO[C@H](CC)C1 ZINC000328590014 569316798 /nfs/dbraw/zinc/31/67/98/569316798.db2.gz VPIQEBVMGWMQTF-UXHICEINSA-N 0 0 437.606 3.647 50 30 IHEARN O=C(N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O)[C@H](O)c1ccc(Cl)cc1F ZINC000328596281 569317806 /nfs/dbraw/zinc/31/78/06/569317806.db2.gz AGTCKIQXCWJTOE-QZTJIDSGSA-N 0 0 426.822 3.938 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(Cl)c1 ZINC000020309140 569359547 /nfs/dbraw/zinc/35/95/47/569359547.db2.gz HYOGHINLAXRARV-SFHVURJKSA-N 0 0 435.307 3.839 50 30 IHEARN CCOC(=O)c1c(NC(=O)NCc2cccc(C(F)(F)F)c2)c(C#N)cn1CCOC ZINC000095942312 569375564 /nfs/dbraw/zinc/37/55/64/569375564.db2.gz IXLAWDRUFYTERD-UHFFFAOYSA-N 0 0 438.406 3.523 50 30 IHEARN Cc1ccc(-c2cc(/C=C\c3cn(C)c(=O)n(C)c3=O)c(C#N)c3nc4ccccc4n32)cc1 ZINC000096947580 569402686 /nfs/dbraw/zinc/40/26/86/569402686.db2.gz FVICCZLJBOZXAU-SEYXRHQNSA-N 0 0 447.498 3.902 50 30 IHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000027988915 569405423 /nfs/dbraw/zinc/40/54/23/569405423.db2.gz SPDCLBIZTUVRLC-HXUWFJFHSA-N 0 0 445.899 3.972 50 30 IHEARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(C#N)c1 ZINC000002622267 569411184 /nfs/dbraw/zinc/41/11/84/569411184.db2.gz MEZCLFHSWUEGLY-UHFFFAOYSA-N 0 0 433.489 3.571 50 30 IHEARN Cc1cccc(C)c1-n1c(S[C@H](C)C#N)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 ZINC000002657691 569415700 /nfs/dbraw/zinc/41/57/00/569415700.db2.gz XBEJWEQPAVADNL-MRXNPFEDSA-N 0 0 441.582 3.806 50 30 IHEARN Cc1c(C#N)c(NC(=O)[C@@H](C)n2nc(C(F)F)c(Cl)c2C)sc1C(=O)N(C)C ZINC000002779210 569420793 /nfs/dbraw/zinc/42/07/93/569420793.db2.gz PZOQRCPDTAMMNR-SECBINFHSA-N 0 0 429.880 3.926 50 30 IHEARN Cc1c(NC(=O)c2cccc(NC=CC(=O)C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C ZINC000003180975 569441349 /nfs/dbraw/zinc/44/13/49/569441349.db2.gz VOSWALCPUHTTAC-VAWYXSNFSA-N 0 0 444.413 3.794 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccc(OC)c(OC)c2)o1 ZINC000003349962 569447338 /nfs/dbraw/zinc/44/73/38/569447338.db2.gz SKLGPAFPWZDOAV-UHFFFAOYSA-N 0 0 446.510 3.738 50 30 IHEARN Cc1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c2ccccc2n1 ZINC000031118788 569453708 /nfs/dbraw/zinc/45/37/08/569453708.db2.gz YZGHKCSRCIIPHY-UHFFFAOYSA-N 0 0 428.471 3.685 50 30 IHEARN CCCCOc1ccc(-c2cc3c4nn(Cc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1 ZINC000067260515 569466360 /nfs/dbraw/zinc/46/63/60/569466360.db2.gz LPFYMMOJXTYXSQ-UHFFFAOYSA-N 0 0 438.491 3.910 50 30 IHEARN C=C(C)Cn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCC3 ZINC000008704583 569470286 /nfs/dbraw/zinc/47/02/86/569470286.db2.gz BJCRLCUVLUENJW-UHFFFAOYSA-N 0 0 439.606 3.974 50 30 IHEARN COc1cccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)c1 ZINC000008818450 569477011 /nfs/dbraw/zinc/47/70/11/569477011.db2.gz YCODLEAXTWDJFV-MZJWZYIUSA-N 0 0 430.512 3.833 50 30 IHEARN C=CCOc1ccccc1CN1c2ccc(Br)cc2[C@@](O)(CC(C)=O)C1=O ZINC000008818495 569477044 /nfs/dbraw/zinc/47/70/44/569477044.db2.gz RQMHWFLOJFNQIB-NRFANRHFSA-N 0 0 430.298 3.727 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008838270 569478353 /nfs/dbraw/zinc/47/83/53/569478353.db2.gz AIOHIPNDVWBDPJ-QFIPXVFZSA-N 0 0 447.491 3.569 50 30 IHEARN N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000008855958 569479756 /nfs/dbraw/zinc/47/97/56/569479756.db2.gz HAJGJBKCDQRBDA-UHFFFAOYSA-N 0 0 431.517 3.778 50 30 IHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OC)cc4)nc3C#N)CC2)cc1 ZINC000039404169 569481610 /nfs/dbraw/zinc/48/16/10/569481610.db2.gz MFBKIPXZUIQYHH-UHFFFAOYSA-N 0 0 432.480 3.583 50 30 IHEARN C[C@H](OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ccccc1C#N ZINC000008929063 569487394 /nfs/dbraw/zinc/48/73/94/569487394.db2.gz RRXLHFPNLMQISM-HNNXBMFYSA-N 0 0 439.427 3.543 50 30 IHEARN CCOc1ccccc1Nc1nnc(SCc2cc(=O)n3ncc(C#N)c3[nH]2)s1 ZINC000040114209 569489043 /nfs/dbraw/zinc/48/90/43/569489043.db2.gz BQKFXADULNHFMS-UHFFFAOYSA-N 0 0 425.499 3.593 50 30 IHEARN C=CCN1c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OCC(C)(C)C1=O ZINC000008959527 569490368 /nfs/dbraw/zinc/49/03/68/569490368.db2.gz HQYPZVMGTOJBEV-UHFFFAOYSA-N 0 0 440.496 3.902 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040287831 569498250 /nfs/dbraw/zinc/49/82/50/569498250.db2.gz NSJJTDPPIRMDJG-MRXNPFEDSA-N 0 0 442.497 3.531 50 30 IHEARN Cc1oc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040287830 569498290 /nfs/dbraw/zinc/49/82/90/569498290.db2.gz NSJJTDPPIRMDJG-INIZCTEOSA-N 0 0 442.497 3.531 50 30 IHEARN CC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000009052023 569498769 /nfs/dbraw/zinc/49/87/69/569498769.db2.gz DCGMANVPULSQRT-FXBPXSCXSA-N 0 0 431.238 3.900 50 30 IHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000009120563 569503888 /nfs/dbraw/zinc/50/38/88/569503888.db2.gz MJJGCDDKUXKKQY-UHFFFAOYSA-N 0 0 441.896 3.542 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(F)c1 ZINC000009222378 569512758 /nfs/dbraw/zinc/51/27/58/569512758.db2.gz MPTSMCDJLGMJJS-SGWCAAJKSA-N 0 0 429.455 3.510 50 30 IHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)c1C#N ZINC000009254502 569516346 /nfs/dbraw/zinc/51/63/46/569516346.db2.gz CVIQDQSSCIJONV-UHFFFAOYSA-N 0 0 448.498 3.963 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2ncnc3sccc32)c1C#N ZINC000009257469 569516823 /nfs/dbraw/zinc/51/68/23/569516823.db2.gz WQOXPLFUOILNST-AWEZNQCLSA-N 0 0 427.555 3.891 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009380698 569527991 /nfs/dbraw/zinc/52/79/91/569527991.db2.gz YAGSYHGEKNIZQH-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccn5)c4ncn3n2)cc1 ZINC000009411152 569531528 /nfs/dbraw/zinc/53/15/28/569531528.db2.gz FNCJQUSCLXHRME-RPPGKUMJSA-N 0 0 427.468 3.639 50 30 IHEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C2=O ZINC000009419310 569532557 /nfs/dbraw/zinc/53/25/57/569532557.db2.gz FXODEKGCWFABGU-BKUYFWCQSA-N 0 0 425.437 3.541 50 30 IHEARN N#Cc1cc(C(=O)c2cccs2)c(C(F)(F)F)nc1SCC(=O)N1CCCC1 ZINC000009420057 569532582 /nfs/dbraw/zinc/53/25/82/569532582.db2.gz OMHSNLDYXOZCDG-UHFFFAOYSA-N 0 0 425.457 3.979 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009424989 569533155 /nfs/dbraw/zinc/53/31/55/569533155.db2.gz FRNVARJLBZXDTF-MRXNPFEDSA-N 0 0 442.320 3.642 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000009425237 569533194 /nfs/dbraw/zinc/53/31/94/569533194.db2.gz PZEFZUQOYGGHSL-QFIPXVFZSA-N 0 0 428.444 3.631 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000009428304 569533527 /nfs/dbraw/zinc/53/35/27/569533527.db2.gz RWWWYDYDJFSHKW-IBGZPJMESA-N 0 0 449.375 3.875 50 30 IHEARN CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009452899 569536517 /nfs/dbraw/zinc/53/65/17/569536517.db2.gz NUYDBNSIIXYZLT-JGNZBCPXSA-N 0 0 449.642 3.715 50 30 IHEARN CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009452891 569536539 /nfs/dbraw/zinc/53/65/39/569536539.db2.gz NUYDBNSIIXYZLT-MFHOCOOASA-N 0 0 449.642 3.715 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2C2CCCCC2)c1C#N ZINC000009477869 569539283 /nfs/dbraw/zinc/53/92/83/569539283.db2.gz UPSVCKMLUUMIGE-UHFFFAOYSA-N 0 0 439.545 3.840 50 30 IHEARN N#CCn1c(CSc2nnc(Cc3cccs3)n2C2CC2)nc2ccccc2c1=O ZINC000009500965 569541633 /nfs/dbraw/zinc/54/16/33/569541633.db2.gz XLIIHBPQQLHYHM-UHFFFAOYSA-N 0 0 434.550 3.791 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2C(=O)CCCC2=N3)cc1OC ZINC000009731710 569564672 /nfs/dbraw/zinc/56/46/72/569564672.db2.gz CHKQNWAAIWIZTA-QFIPXVFZSA-N 0 0 446.463 3.713 50 30 IHEARN CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O ZINC000009874429 569572582 /nfs/dbraw/zinc/57/25/82/569572582.db2.gz UZVOTUYXKFBLQF-HXUWFJFHSA-N 0 0 431.279 3.661 50 30 IHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000010187790 569578716 /nfs/dbraw/zinc/57/87/16/569578716.db2.gz NUXUIAMRTLNOAQ-UHFFFAOYSA-N 0 0 442.353 3.948 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc(CC)cc2c1=O ZINC000010418470 569581977 /nfs/dbraw/zinc/58/19/77/569581977.db2.gz DDFGMNZOUANCDP-BBRMVZONSA-N 0 0 448.614 3.703 50 30 IHEARN CC(C)OC(=O)c1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1 ZINC000013691915 132353554 /nfs/dbraw/zinc/35/35/54/132353554.db2.gz GDYKAASQTPFSGQ-UHFFFAOYSA-N 0 0 432.505 3.874 50 30 IHEARN C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(C)cc(C)c1)CCCC3 ZINC000012909957 518278381 /nfs/dbraw/zinc/27/83/81/518278381.db2.gz AMQNLKDIQODVDL-UHFFFAOYSA-N 0 0 437.590 3.784 50 30 IHEARN C#Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000012373090 518357901 /nfs/dbraw/zinc/35/79/01/518357901.db2.gz YWECBUPOHBPUSE-FQEVSTJZSA-N 0 0 434.536 3.634 50 30 IHEARN C=CCN(C(=O)CCCN(C)S(=O)(=O)c1cccs1)c1nc2c(s1)CCCC2 ZINC000021382555 518729978 /nfs/dbraw/zinc/72/99/78/518729978.db2.gz RQIZCXAZGCHUKO-UHFFFAOYSA-N 0 0 439.628 3.703 50 30 IHEARN C=CCN(C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1nc2c(s1)CCCC2 ZINC000012768826 518738607 /nfs/dbraw/zinc/73/86/07/518738607.db2.gz AJQTYEQFBQIIPS-UHFFFAOYSA-N 0 0 431.583 3.567 50 30 IHEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)C1CC1 ZINC000033422527 518746419 /nfs/dbraw/zinc/74/64/19/518746419.db2.gz FNNQSKDVHIUYNF-UHFFFAOYSA-N 0 0 426.538 3.739 50 30 IHEARN C=CCN(CC=C)C(=O)CN(CC(=O)N1CCS[C@H]1c1ccccc1Cl)C1CC1 ZINC000035843729 518763585 /nfs/dbraw/zinc/76/35/85/518763585.db2.gz DQVIXUNTAUJHAH-QFIPXVFZSA-N 0 0 434.005 3.579 50 30 IHEARN C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 ZINC000014991145 518767335 /nfs/dbraw/zinc/76/73/35/518767335.db2.gz WVDVBCBGSTVAGA-GOSISDBHSA-N 0 0 449.576 3.961 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=S)NCC ZINC000036040653 518795340 /nfs/dbraw/zinc/79/53/40/518795340.db2.gz KMTYHTNBNWSRGW-UHFFFAOYSA-N 0 0 448.658 3.704 50 30 IHEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000002388442 518964803 /nfs/dbraw/zinc/96/48/03/518964803.db2.gz MWAWCNKKCXSIHL-WJDWOHSUSA-N 0 0 438.534 3.595 50 30 IHEARN C=CCO[C@@H]1C[C@](OCc2cccc(C)c2)(C(=O)NCC2CC2)C[C@H]2OC(C)(C)O[C@H]21 ZINC000037421147 518997625 /nfs/dbraw/zinc/99/76/25/518997625.db2.gz XCCQRXFIFNQREM-ILSIFQBBSA-N 0 0 429.557 3.662 50 30 IHEARN C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)NCc4ccccn4)c3)c(=O)c2c1 ZINC000020745171 519051350 /nfs/dbraw/zinc/05/13/50/519051350.db2.gz RJLUPSKAKCDETE-UHFFFAOYSA-N 0 0 426.476 3.584 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NC(=O)c1ccccc1)CCCC3 ZINC000012930547 519159452 /nfs/dbraw/zinc/15/94/52/519159452.db2.gz VBBJECUJGKYGBW-UHFFFAOYSA-N 0 0 439.562 3.572 50 30 IHEARN C=CCn1c(C(=O)N[C@H](C)CCc2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561488 519167454 /nfs/dbraw/zinc/16/74/54/519167454.db2.gz WNDAJPWLKOYBHZ-GOSISDBHSA-N 0 0 439.581 3.829 50 30 IHEARN C=CCn1c(CN(C(=O)C2CCCC2)C(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031175 519177779 /nfs/dbraw/zinc/17/77/79/519177779.db2.gz OSUFQJGFPMHFSC-UHFFFAOYSA-N 0 0 429.586 3.970 50 30 IHEARN C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 ZINC000009304054 519183080 /nfs/dbraw/zinc/18/30/80/519183080.db2.gz PKOXIJZCMSBZIX-CQSZACIVSA-N 0 0 444.586 3.939 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccccc2OC)c1C ZINC000064813751 519269152 /nfs/dbraw/zinc/26/91/52/519269152.db2.gz GTUDDMNUUBBQIG-UHFFFAOYSA-N 0 0 443.507 3.551 50 30 IHEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 ZINC000013510100 519347021 /nfs/dbraw/zinc/34/70/21/519347021.db2.gz CCFIQKFYXUMYNG-DWRDWOEQSA-N 0 0 442.523 3.557 50 30 IHEARN CCCCCCCNC(=O)CC[C@H]1NC(=O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O ZINC000103015477 520053141 /nfs/dbraw/zinc/05/31/41/520053141.db2.gz DDQJJZBLUMYJTN-OAQYLSRUSA-N 0 0 442.560 3.711 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000033834364 520212116 /nfs/dbraw/zinc/21/21/16/520212116.db2.gz NAMNWSRSYWTPFU-QHLBDZCJSA-N 0 0 431.916 3.906 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2cccc(O)c2)C1=O ZINC000036301432 520535043 /nfs/dbraw/zinc/53/50/43/520535043.db2.gz YYGSIAAJROMTAL-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC#N)n2-c1ccc(OC)cc1 ZINC000012581570 520812769 /nfs/dbraw/zinc/81/27/69/520812769.db2.gz LHGHFYACHSCCGB-UHFFFAOYSA-N 0 0 430.555 3.680 50 30 IHEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1 ZINC000014008668 520861152 /nfs/dbraw/zinc/86/11/52/520861152.db2.gz YNCYZLXVUPPSET-VCHYOVAHSA-N 0 0 429.454 3.902 50 30 IHEARN CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000008768688 520993686 /nfs/dbraw/zinc/99/36/86/520993686.db2.gz MIPDJQDBEDRGFZ-NRFANRHFSA-N 0 0 438.446 3.762 50 30 IHEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1 ZINC000100213115 521464318 /nfs/dbraw/zinc/46/43/18/521464318.db2.gz URQUGTZPXFXYAK-IPVOUAOMSA-N 0 0 425.510 3.762 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974488 521513653 /nfs/dbraw/zinc/51/36/53/521513653.db2.gz CTJHMQCQCVUWDN-ROLOMRMFSA-N 0 0 429.548 3.977 50 30 IHEARN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013150274 521514375 /nfs/dbraw/zinc/51/43/75/521514375.db2.gz IMUYHLFFAOLDIQ-NFYBBCHUSA-N 0 0 446.550 3.693 50 30 IHEARN CCOCCCN1COc2ccc3c(c2C1)O/C(=C\c1cccc(OC)c1OC)C3=O ZINC000012442695 521708896 /nfs/dbraw/zinc/70/88/96/521708896.db2.gz UXDKZAZOBSBEGJ-BKUYFWCQSA-N 0 0 425.481 3.899 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC ZINC000002927194 521709843 /nfs/dbraw/zinc/70/98/43/521709843.db2.gz ZQERAKJIBGOXPL-FQEVSTJZSA-N 0 0 431.554 3.968 50 30 IHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102805276 522250570 /nfs/dbraw/zinc/25/05/70/522250570.db2.gz PBBRZNSHVSPRNY-MOBKVPTQSA-N 0 0 431.467 3.909 50 30 IHEARN COc1cc(CN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc(OC)c1OC ZINC000009530438 522365175 /nfs/dbraw/zinc/36/51/75/522365175.db2.gz HFEIDXZSQDZKBZ-UHFFFAOYSA-N 0 0 437.521 3.548 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1 ZINC000221572259 522896570 /nfs/dbraw/zinc/89/65/70/522896570.db2.gz DUKLYTACAROTGN-SESVDKBCSA-N 0 0 448.450 3.823 50 30 IHEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000019781555 522954485 /nfs/dbraw/zinc/95/44/85/522954485.db2.gz QXIVPGCTJBOJNY-NRFANRHFSA-N 0 0 427.497 3.863 50 30 IHEARN COCCC[NH+]=C(NCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)[O-])cc1 ZINC000065302151 522994829 /nfs/dbraw/zinc/99/48/29/522994829.db2.gz LVLCJOVGFMSWHT-UHFFFAOYSA-N 0 0 429.561 3.764 50 30 IHEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1OC ZINC000012418451 523188859 /nfs/dbraw/zinc/18/88/59/523188859.db2.gz XDZIDDQNMOFKTG-UHFFFAOYSA-N 0 0 432.480 3.501 50 30 IHEARN COc1ccc(-c2nn(-c3ccccc3)cc2CN(CCC#N)CCN2CCOCC2)cc1 ZINC000072318948 523245181 /nfs/dbraw/zinc/24/51/81/523245181.db2.gz RETNCHWIWCQRRZ-UHFFFAOYSA-N 0 0 445.567 3.596 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1 ZINC000006382184 523278746 /nfs/dbraw/zinc/27/87/46/523278746.db2.gz VQJAXHIZWZMKKU-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN COCCCN1COc2ccc3c(c2C1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C3=O ZINC000012442612 523303779 /nfs/dbraw/zinc/30/37/79/523303779.db2.gz LITPJJJMJQTQTF-GRSHGNNSSA-N 0 0 441.480 3.517 50 30 biogenic IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 ZINC000102514397 523378657 /nfs/dbraw/zinc/37/86/57/523378657.db2.gz WVULRUXAQAQIBK-ZYNFKTDBSA-N 0 0 427.884 3.949 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2OC)c1C ZINC000032971593 523639388 /nfs/dbraw/zinc/63/93/88/523639388.db2.gz FCIHPRAMINHYOK-UHFFFAOYSA-N 0 0 448.571 3.993 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 ZINC000239165323 523667090 /nfs/dbraw/zinc/66/70/90/523667090.db2.gz NYELOHXUYPMYHA-GIJMVEMTSA-N 0 0 429.538 3.847 50 30 IHEARN COc1ccc(CCc2nnc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)[nH]2)cc1 ZINC000095480879 523984488 /nfs/dbraw/zinc/98/44/88/523984488.db2.gz PPZHTXNHLRQFAK-UHFFFAOYSA-N 0 0 434.452 3.680 50 30 biogenic IHEARN COc1ccc(CN2C(=O)CS/C2=N/N=C/c2cc(Br)ccc2OC)cc1 ZINC000002361090 524019307 /nfs/dbraw/zinc/01/93/07/524019307.db2.gz YBVQKPOCTDHEDI-UIEFACPBSA-N 0 0 448.342 3.932 50 30 IHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013568690 524115154 /nfs/dbraw/zinc/11/51/54/524115154.db2.gz DFEBRJYOUANQOR-MAUKXSAKSA-N 0 0 437.492 3.725 50 30 IHEARN Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000013055910 524440330 /nfs/dbraw/zinc/44/03/30/524440330.db2.gz TXXWZYMGIUTRRZ-UHFFFAOYSA-N 0 0 429.542 3.572 50 30 IHEARN Cc1ccc(NC(=O)[C@@H]2CCCN(CC(=O)c3cn(CCC#N)c4ccccc34)C2)nc1 ZINC000072308197 525201480 /nfs/dbraw/zinc/20/14/80/525201480.db2.gz YCTKOZITFUANDG-LJQANCHMSA-N 0 0 429.524 3.792 50 30 IHEARN Cc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000012607578 525310404 /nfs/dbraw/zinc/31/04/04/525310404.db2.gz FXKYEEPLTNTUFZ-SFHVURJKSA-N 0 0 440.569 3.871 50 30 IHEARN C[C@]12C[C@@H](OS(C)(=O)=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000071770810 525355324 /nfs/dbraw/zinc/35/53/24/525355324.db2.gz YCQQBAKEXGNBHZ-RJKHXGPOSA-N 0 0 436.570 3.549 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1 ZINC000012438533 525517709 /nfs/dbraw/zinc/51/77/09/525517709.db2.gz VXQFKJGCCBCXHX-OWDMVUQNSA-N 0 0 425.506 3.829 50 30 IHEARN Cc1cc2occ(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2cc1C ZINC000012786164 525698832 /nfs/dbraw/zinc/69/88/32/525698832.db2.gz QIXKUHAXRAWUGG-UHFFFAOYSA-N 0 0 425.510 3.701 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412722 525781926 /nfs/dbraw/zinc/78/19/26/525781926.db2.gz BONOOJHOOPLSID-JOCHJYFZSA-N 0 0 444.443 3.597 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000085412726 525782420 /nfs/dbraw/zinc/78/24/20/525782420.db2.gz BONOOJHOOPLSID-QFIPXVFZSA-N 0 0 444.443 3.597 50 30 IHEARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C(C)=C2C(C)=O)c1 ZINC000020568763 525831999 /nfs/dbraw/zinc/83/19/99/525831999.db2.gz RGEHNFDKYBGSFC-QFIPXVFZSA-N 0 0 446.425 3.632 50 30 IHEARN C[C@H](C#N)Sc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1 ZINC000009469430 525924695 /nfs/dbraw/zinc/92/46/95/525924695.db2.gz XZPLQZJRCVYEEG-MRXNPFEDSA-N 0 0 439.566 3.723 50 30 IHEARN Cc1nn(Cc2ccc(C)cc2)c(Cl)c1/C=C\C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C ZINC000033470956 526289285 /nfs/dbraw/zinc/28/92/85/526289285.db2.gz XFYQRPUJTOWKIG-JCKUYFFHSA-N 0 0 442.947 3.813 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009580337 526606607 /nfs/dbraw/zinc/60/66/07/526606607.db2.gz SMDMXUJVZPSMEZ-FWRKBDRZSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000017169461 526840915 /nfs/dbraw/zinc/84/09/15/526840915.db2.gz FPDJNSWTGBOAQV-UHFFFAOYSA-N 0 0 433.287 3.769 50 30 IHEARN O=C(Nc1n[nH]c(-c2ccccn2)n1)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000040154826 527018669 /nfs/dbraw/zinc/01/86/69/527018669.db2.gz ZIFQHXQSHVDCLY-CYBMUJFWSA-N 0 0 430.390 3.522 50 30 IHEARN Cc1nc2c3cc(Br)ccc3[nH]c2c(=O)n1/N=C/c1ccc2c(c1)OCO2 ZINC000002225195 527114595 /nfs/dbraw/zinc/11/45/95/527114595.db2.gz FDHIHKNWOPAMIS-ODCIPOBUSA-N 0 0 425.242 3.560 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1csc(-c2ccsc2)n1 ZINC000035310575 527371262 /nfs/dbraw/zinc/37/12/62/527371262.db2.gz ZYCGLSKXUPQMFD-UHFFFAOYSA-N 0 0 432.552 3.595 50 30 IHEARN O=C(Nc1nc2cc(S(=O)(=O)N=C3CCCCCN3)ccc2s1)c1ccccc1 ZINC000013097966 527513915 /nfs/dbraw/zinc/51/39/15/527513915.db2.gz FYDAZFIAPRXLLF-UHFFFAOYSA-N 0 0 428.539 3.799 50 30 IHEARN FC(F)(F)C(=C(NC(=S)N1CCOCC1)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000102121381 527662081 /nfs/dbraw/zinc/66/20/81/527662081.db2.gz VRUUXXTUHYVNMJ-OUBWWKSTSA-N 0 0 426.251 3.983 50 30 IHEARN Cc1nn(CC(=O)NCC/N=C/c2ccc(-c3cccc(Cl)c3)o2)c(C)c1[N+](=O)[O-] ZINC000101647566 527702042 /nfs/dbraw/zinc/70/20/42/527702042.db2.gz PXLKVPJXHSVRRS-SSDVNMTOSA-N 0 0 429.864 3.557 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000000703053 555543650 /nfs/dbraw/zinc/54/36/50/555543650.db2.gz AFMUKYGHMBPTNZ-ZNRXUEPQSA-N 0 0 449.503 3.776 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)c(OC)c1 ZINC000000827909 555565714 /nfs/dbraw/zinc/56/57/14/555565714.db2.gz MLBSKZOVDAQAOJ-QGZVFWFLSA-N 0 0 432.270 3.674 50 30 IHEARN COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000861433 555572669 /nfs/dbraw/zinc/57/26/69/555572669.db2.gz KEQIRXZPJAGGIQ-VLIAUNLRSA-N 0 0 447.915 3.744 50 30 biogenic IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccs3)ccc2O1 ZINC000001019940 555603472 /nfs/dbraw/zinc/60/34/72/555603472.db2.gz VXQFKJGCCBCXHX-ZSOFBXJNSA-N 0 0 425.506 3.829 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000001136881 555647423 /nfs/dbraw/zinc/64/74/23/555647423.db2.gz YABRMYJTWFTRLA-OAQYLSRUSA-N 0 0 431.444 3.887 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1O ZINC000001197790 555677343 /nfs/dbraw/zinc/67/73/43/555677343.db2.gz RONRAABPTZYDBC-RGVLZGJSSA-N 0 0 435.299 3.629 50 30 IHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 ZINC000002055405 555730558 /nfs/dbraw/zinc/73/05/58/555730558.db2.gz PHAPMITZBRDYEX-GOSISDBHSA-N 0 0 449.288 3.988 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002055471 555730573 /nfs/dbraw/zinc/73/05/73/555730573.db2.gz PMCZZKWBWGJKNA-QFIPXVFZSA-N 0 0 429.513 3.642 50 30 IHEARN CNc1ccccc1C(=O)NC(=NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000002339044 555769971 /nfs/dbraw/zinc/76/99/71/555769971.db2.gz NGHVNCCERBIZOZ-UHFFFAOYSA-N 0 0 441.539 3.866 50 30 IHEARN Cc1ccc(S(=O)(=O)OC[C@H]2C=C[C@H](COS(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000003120035 555889058 /nfs/dbraw/zinc/88/90/58/555889058.db2.gz NITNQFYRISSTAT-OALUTQOASA-N 0 0 436.551 3.607 50 30 IHEARN CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@@]3(O)C2=CC1=O ZINC000003996035 555952530 /nfs/dbraw/zinc/95/25/30/555952530.db2.gz ACNHBCIZLNNLRS-UBGQALKQSA-N 0 0 435.564 3.957 50 30 endogenous,in-man IHEARN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1Cl ZINC000003005480 556156347 /nfs/dbraw/zinc/15/63/47/556156347.db2.gz BTKFEBFMBMMLRM-ADVUTCEVSA-N 0 0 428.293 3.993 50 30 IHEARN CN=C(Nc1ccccc1OC)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000008396296 556163617 /nfs/dbraw/zinc/16/36/17/556163617.db2.gz CLIYOILBXPKRFG-MRXNPFEDSA-N 0 0 448.342 3.730 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC ZINC000008742920 556207730 /nfs/dbraw/zinc/20/77/30/556207730.db2.gz XAGXVYRECHQAGV-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009065243 556244557 /nfs/dbraw/zinc/24/45/57/556244557.db2.gz RRYDQCJFOVDQPP-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccc2[nH]cc(CCNC(=NC(=O)c3ccco3)Nc3nc(C)cc(C)n3)c2c1 ZINC000009129277 556248553 /nfs/dbraw/zinc/24/85/53/556248553.db2.gz PZKDQQHDGFGYEO-UHFFFAOYSA-N 0 0 432.484 3.617 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000009240834 556266360 /nfs/dbraw/zinc/26/63/60/556266360.db2.gz DUBJMENTPIGOGO-FQEVSTJZSA-N 0 0 433.395 3.907 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c1 ZINC000009271516 556271118 /nfs/dbraw/zinc/27/11/18/556271118.db2.gz AVEOMYNIZMVHEE-NRFANRHFSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000009559903 556298919 /nfs/dbraw/zinc/29/89/19/556298919.db2.gz MRNHLPXPLCZRBO-IAGOWNOFSA-N 0 0 437.492 3.725 50 30 IHEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3cccc(OC)c3)C(=O)N2CC)cc1 ZINC000013843783 556318157 /nfs/dbraw/zinc/31/81/57/556318157.db2.gz GPFKYFPBXMPXOS-IECUCWQJSA-N 0 0 430.551 3.939 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(O)c(OC)c1 ZINC000004541051 556430235 /nfs/dbraw/zinc/43/02/35/556430235.db2.gz DKMYMACOUWJXBC-OAQYLSRUSA-N 0 0 425.481 3.632 50 30 IHEARN O=C(CSCc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000015887006 556561529 /nfs/dbraw/zinc/56/15/29/556561529.db2.gz LGWIYTCUVCEEIK-UHFFFAOYSA-N 0 0 437.974 3.683 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccccc2)s1 ZINC000015934775 556565663 /nfs/dbraw/zinc/56/56/63/556565663.db2.gz FCOGMQCREPSROM-CWTRNNRKSA-N 0 0 433.489 3.953 50 30 IHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2)s1 ZINC000015934776 556565678 /nfs/dbraw/zinc/56/56/78/556565678.db2.gz FCOGMQCREPSROM-HXPMCKFVSA-N 0 0 433.489 3.953 50 30 IHEARN Cc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@]23c2ccccc2NC3=O)cc1 ZINC000015972136 556570045 /nfs/dbraw/zinc/57/00/45/556570045.db2.gz YATTZYRYRHPMLV-BKMJKUGQSA-N 0 0 437.455 3.978 50 30 IHEARN COc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1c(C)nn(C)c1C ZINC000032972292 556590285 /nfs/dbraw/zinc/59/02/85/556590285.db2.gz XAGJPHTTXQULLZ-UHFFFAOYSA-N 0 0 434.544 3.510 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2F)cc1OC ZINC000032972377 556590593 /nfs/dbraw/zinc/59/05/93/556590593.db2.gz PWEBZMNKRSYVBL-UHFFFAOYSA-N 0 0 439.491 3.591 50 30 IHEARN CC1(C)[C@H](C(=O)Oc2ccc(/C=N/[C@@H]3CCS(=O)(=O)C3)cc2)[C@H]1C=C(Cl)Cl ZINC000016790785 556642761 /nfs/dbraw/zinc/64/27/61/556642761.db2.gz QMIVXKYJEOARBF-SMKREWLKSA-N 0 0 430.353 3.789 50 30 IHEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccccc1Br ZINC000016995379 556652371 /nfs/dbraw/zinc/65/23/71/556652371.db2.gz GNOHDEFTEVUCSV-KEBDBYFISA-N 0 0 449.330 3.904 50 30 IHEARN CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccccc2)C[C@]1(C)O ZINC000017293418 556674773 /nfs/dbraw/zinc/67/47/73/556674773.db2.gz DLNWQENGZDNWIT-LJOPEWLPSA-N 0 0 438.524 3.752 50 30 IHEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc2)n1 ZINC000018063631 556682718 /nfs/dbraw/zinc/68/27/18/556682718.db2.gz IYPRYESEHWZGCK-UHFFFAOYSA-N 0 0 448.552 3.564 50 30 IHEARN CC(C)c1ccc(CN2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1 ZINC000024193266 556689482 /nfs/dbraw/zinc/68/94/82/556689482.db2.gz KPYJQRXGXJQVMO-UHFFFAOYSA-N 0 0 431.584 3.637 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013723153 556717332 /nfs/dbraw/zinc/71/73/32/556717332.db2.gz SWCXFFVGXCBAES-LJQANCHMSA-N 0 0 435.505 3.942 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OCC)ccc1OCC ZINC000001103329 556719041 /nfs/dbraw/zinc/71/90/41/556719041.db2.gz KTNSSMKOXFBNCN-LJQANCHMSA-N 0 0 429.513 3.974 50 30 IHEARN CCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 ZINC000033048806 556745263 /nfs/dbraw/zinc/74/52/63/556745263.db2.gz GOGQCPLDSLWXLX-UHFFFAOYSA-N 0 0 442.519 3.638 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1 ZINC000019634131 556833938 /nfs/dbraw/zinc/83/39/38/556833938.db2.gz XQJVZSCLIRUUCJ-ZKYUUJBMSA-N 0 0 441.524 3.652 50 30 IHEARN CCNC(=O)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000004672799 556868140 /nfs/dbraw/zinc/86/81/40/556868140.db2.gz XCPPTSJAFLDNCK-ZPKJPUMHSA-N 0 0 425.554 3.786 50 30 IHEARN CCn1c(CSc2nc(C)c(C)c(C)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000011226716 556875479 /nfs/dbraw/zinc/87/54/79/556875479.db2.gz NMTYTFIJHOBHCQ-UHFFFAOYSA-N 0 0 443.598 3.791 50 30 IHEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC ZINC000019760512 556904042 /nfs/dbraw/zinc/90/40/42/556904042.db2.gz BISHZPYCLPPTGJ-HXUWFJFHSA-N 0 0 430.457 3.532 50 30 IHEARN CCOC(=O)C1(NC(=O)/C=C(\Br)C(=O)c2ccc(OC)cc2)CCCCC1 ZINC000019898868 556941450 /nfs/dbraw/zinc/94/14/50/556941450.db2.gz MKKKAUTXNYYQAE-SSZFMOIBSA-N 0 0 438.318 3.539 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 ZINC000020029015 556967893 /nfs/dbraw/zinc/96/78/93/556967893.db2.gz NYELOHXUYPMYHA-JTBRQZTESA-N 0 0 429.538 3.847 50 30 IHEARN Cc1sc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c(C#N)c1C ZINC000010773745 557025820 /nfs/dbraw/zinc/02/58/20/557025820.db2.gz AGIKKFXKZXNXLV-LBPRGKRZSA-N 0 0 444.003 3.991 50 30 IHEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2C)cc(OC)c1OC ZINC000046125356 557037803 /nfs/dbraw/zinc/03/78/03/557037803.db2.gz CXCGWKVMKGVOHA-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCc2ccccn2)cc1 ZINC000046125735 557038196 /nfs/dbraw/zinc/03/81/96/557038196.db2.gz FLBHTUAXZCYTLY-UHFFFAOYSA-N 0 0 438.434 3.935 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000017296866 557046859 /nfs/dbraw/zinc/04/68/59/557046859.db2.gz DBNAZTGXLFNXNM-AVRDEDQJSA-N 0 0 425.437 3.931 50 30 IHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000017268838 557048160 /nfs/dbraw/zinc/04/81/60/557048160.db2.gz HVRNRWYWGVMDRO-DIFFPNOSSA-N 0 0 427.526 3.939 50 30 IHEARN Cc1cc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)ccc1Br ZINC000049006184 557084824 /nfs/dbraw/zinc/08/48/24/557084824.db2.gz VMVLCQIFZWJYDP-UHFFFAOYSA-N 0 0 441.260 3.631 50 30 IHEARN N#Cc1cc2c(nc1SCC(=O)NCc1ccccc1)CCN(Cc1ccccc1)C2 ZINC000033317860 557099255 /nfs/dbraw/zinc/09/92/55/557099255.db2.gz YSCXLKUAVHHAGE-UHFFFAOYSA-N 0 0 428.561 3.920 50 30 IHEARN C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 ZINC000002700557 557119910 /nfs/dbraw/zinc/11/99/10/557119910.db2.gz MNZJVAJODPPTSI-UHFFFAOYSA-N 0 0 438.600 3.633 50 30 IHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000024737162 557161137 /nfs/dbraw/zinc/16/11/37/557161137.db2.gz LRQYAXAERWQPMU-UHFFFAOYSA-N 0 0 436.343 3.750 50 30 IHEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100874413 557196756 /nfs/dbraw/zinc/19/67/56/557196756.db2.gz CAIBHXMPSKIZBO-LNVKXUELSA-N 0 0 445.541 3.554 50 30 IHEARN C=CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100874289 557196759 /nfs/dbraw/zinc/19/67/59/557196759.db2.gz YGSODZISZVVQEC-LNVKXUELSA-N 0 0 425.897 3.937 50 30 IHEARN C=CCn1c2ccccc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000100874253 557196819 /nfs/dbraw/zinc/19/68/19/557196819.db2.gz RZNZKLNLHSCXQR-DQRAZIAOSA-N 0 0 429.567 3.660 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000169704121 557210601 /nfs/dbraw/zinc/21/06/01/557210601.db2.gz OKVQXVAYKDDNCZ-STJTYLQHSA-N 0 0 429.488 3.780 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000026532704 557243201 /nfs/dbraw/zinc/24/32/01/557243201.db2.gz LJMMCNLVYPHAKP-FQEVSTJZSA-N 0 0 441.459 3.572 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1OC ZINC000018198030 557250107 /nfs/dbraw/zinc/25/01/07/557250107.db2.gz WAMKCEXKGDBMSK-OYHNWAKOSA-N 0 0 447.451 3.619 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cc(OC)ccc1OC ZINC000101284522 557267634 /nfs/dbraw/zinc/26/76/34/557267634.db2.gz DTKKJEZMZAGFFP-FQEVSTJZSA-N 0 0 429.521 3.883 50 30 IHEARN Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000101415714 557284720 /nfs/dbraw/zinc/28/47/20/557284720.db2.gz NTVADKFXLMIECK-UHFFFAOYSA-N 0 0 437.503 3.734 50 30 IHEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000101316144 557290055 /nfs/dbraw/zinc/29/00/55/557290055.db2.gz DJXNIOUBZDVSAN-YFZFPPMRSA-N 0 0 441.524 3.652 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000100102488 557299166 /nfs/dbraw/zinc/29/91/66/557299166.db2.gz ULNYXWPHIJJYHQ-QKKBWIMNSA-N 0 0 425.506 3.997 50 30 IHEARN Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCc1ccc(-c2ccccc2C#N)cc1 ZINC000014201647 557316753 /nfs/dbraw/zinc/31/67/53/557316753.db2.gz RINVLSKNWOIGCZ-QGZVFWFLSA-N 0 0 438.578 3.623 50 30 IHEARN O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000102440392 557325750 /nfs/dbraw/zinc/32/57/50/557325750.db2.gz BEHIXSGGHLVSLN-YUMQZZPRSA-N 0 0 440.315 3.766 50 30 IHEARN COc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000102443764 557325797 /nfs/dbraw/zinc/32/57/97/557325797.db2.gz AREVBFQCLGCWGI-RFBIWTDZSA-N 0 0 426.520 3.942 50 30 IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102517106 557350678 /nfs/dbraw/zinc/35/06/78/557350678.db2.gz AQGGKSFLOJZXKI-KZVIGXRYSA-N 0 0 449.503 3.643 50 30 IHEARN C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000023402711 557352748 /nfs/dbraw/zinc/35/27/48/557352748.db2.gz QZCRDTFPBKPAHZ-SANMLTNESA-N 0 0 439.471 3.964 50 30 IHEARN O=C([O-])c1ccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccccc3Cl)CC2)cc1 ZINC000102590608 557357015 /nfs/dbraw/zinc/35/70/15/557357015.db2.gz HCFQBXRKKMVRCD-IBGZPJMESA-N 0 0 442.947 3.617 50 30 IHEARN O=C([O-])c1cccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3ccccc3Cl)CC2)c1 ZINC000102633556 557360623 /nfs/dbraw/zinc/36/06/23/557360623.db2.gz OIOZUWLODHEPPC-IBGZPJMESA-N 0 0 442.947 3.617 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102650439 557361304 /nfs/dbraw/zinc/36/13/04/557361304.db2.gz QOWBBKLGJYYQST-NMSSPVSYSA-N 0 0 442.471 3.733 50 30 IHEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2cc1OC ZINC000044167479 557364534 /nfs/dbraw/zinc/36/45/34/557364534.db2.gz LMCUYSZJWHXIDL-UHFFFAOYSA-N 0 0 444.535 3.965 50 30 IHEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 ZINC000102709972 557368028 /nfs/dbraw/zinc/36/80/28/557368028.db2.gz QZBSMSJCJYZMNL-UMBYXPAUSA-N 0 0 433.533 3.868 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102679035 557368253 /nfs/dbraw/zinc/36/82/53/557368253.db2.gz NIOJASFNNPBCKZ-NMSSPVSYSA-N 0 0 442.471 3.733 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1 ZINC000102734854 557372419 /nfs/dbraw/zinc/37/24/19/557372419.db2.gz MXMRFJQAFNWNIJ-JBCNATCCSA-N 0 0 426.488 3.596 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000102750242 557379473 /nfs/dbraw/zinc/37/94/73/557379473.db2.gz LJLWDTAFOSVUMY-NHFXJNLRSA-N 0 0 436.899 3.707 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000102771197 557381789 /nfs/dbraw/zinc/38/17/89/557381789.db2.gz BKKPXRRSEIDRME-NZXCCLHUSA-N 0 0 447.491 3.620 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803427 557385487 /nfs/dbraw/zinc/38/54/87/557385487.db2.gz CFQSETHYORABNB-MOBKVPTQSA-N 0 0 449.482 3.933 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000102887973 557405061 /nfs/dbraw/zinc/40/50/61/557405061.db2.gz GTMJEYNEFXQZBF-HOGKFDNTSA-N 0 0 431.444 3.981 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102894284 557406041 /nfs/dbraw/zinc/40/60/41/557406041.db2.gz FYMZCJBWYOYFTD-MRJHHRETSA-N 0 0 435.407 3.812 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102879209 557407290 /nfs/dbraw/zinc/40/72/90/557407290.db2.gz LHJLHPQVHPFBBG-AYWGPLOBSA-N 0 0 442.471 3.783 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102883620 557408749 /nfs/dbraw/zinc/40/87/49/557408749.db2.gz BWPBBGBQRSHPKH-MRJHHRETSA-N 0 0 434.448 3.935 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000102884482 557409055 /nfs/dbraw/zinc/40/90/55/557409055.db2.gz BFZASXUCLMJPEO-MOBKVPTQSA-N 0 0 439.508 3.941 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1OC ZINC000102928614 557410804 /nfs/dbraw/zinc/41/08/04/557410804.db2.gz IWJBMQOUYCKYQD-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000103165032 557424987 /nfs/dbraw/zinc/42/49/87/557424987.db2.gz SIXQFQBWIQKJGW-LICLKQGHSA-N 0 0 442.449 3.766 50 30 IHEARN COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000103166441 557425365 /nfs/dbraw/zinc/42/53/65/557425365.db2.gz VPZYFSUVBIDKTR-LICLKQGHSA-N 0 0 442.449 3.766 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc(N2CCOCC2)cc1 ZINC000044973914 557542015 /nfs/dbraw/zinc/54/20/15/557542015.db2.gz DRJAWUCXYNISSL-KRWDZBQOSA-N 0 0 438.553 3.882 50 30 IHEARN N#CCCCS(=O)(=O)N1CCN(c2cccc(OCc3ccccc3Cl)c2)CC1 ZINC000241383234 557846446 /nfs/dbraw/zinc/84/64/46/557846446.db2.gz MTPBVBBPYCKZMG-UHFFFAOYSA-N 0 0 433.961 3.675 50 30 IHEARN N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 ZINC000001048375 562920121 /nfs/dbraw/zinc/92/01/21/562920121.db2.gz SFEQRUIPODFBDL-UHFFFAOYSA-N 0 0 432.958 3.722 50 30 IHEARN CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1C ZINC000002618462 562928487 /nfs/dbraw/zinc/92/84/87/562928487.db2.gz COTDXTBETLUWFX-UHFFFAOYSA-N 0 0 443.525 3.806 50 30 IHEARN O=C(Nc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccn1 ZINC000008690230 562963208 /nfs/dbraw/zinc/96/32/08/562963208.db2.gz UWDURURHKJZKGV-UHFFFAOYSA-N 0 0 442.266 3.595 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009446717 562971309 /nfs/dbraw/zinc/97/13/09/562971309.db2.gz OCAPOSCPMFRKID-QFIPXVFZSA-N 0 0 446.434 3.770 50 30 IHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000017162090 563021465 /nfs/dbraw/zinc/02/14/65/563021465.db2.gz XEBYRMJMDWGRQK-OAQYLSRUSA-N 0 0 447.443 3.853 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[nH]c(=O)c32)cc1 ZINC000086057221 568642531 /nfs/dbraw/zinc/64/25/31/568642531.db2.gz LARUUZGGEODETR-IBGZPJMESA-N 0 0 431.517 3.857 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959776 568646504 /nfs/dbraw/zinc/64/65/04/568646504.db2.gz QUHMXDKIXGJJAV-HNNXBMFYSA-N 0 0 426.498 3.991 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000001010001 568651514 /nfs/dbraw/zinc/65/15/14/568651514.db2.gz FOIKDNAEHCMZAQ-QRWLVFNGSA-N 0 0 435.476 3.562 50 30 IHEARN COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)C2)cc1Cl ZINC000001061440 568655249 /nfs/dbraw/zinc/65/52/49/568655249.db2.gz QTYVFRHZUDENIZ-KRWDZBQOSA-N 0 0 431.901 3.911 50 30 IHEARN CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257355941 568731322 /nfs/dbraw/zinc/73/13/22/568731322.db2.gz DTAHVNJOQVGRGJ-YQHCMSGASA-N 0 0 432.557 3.744 50 30 IHEARN O=C(CNC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(F)cc1 ZINC000015183027 568732100 /nfs/dbraw/zinc/73/21/00/568732100.db2.gz JOCKOPXNNVJJDB-UHFFFAOYSA-N 0 0 438.299 3.997 50 30 IHEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C)CC2)SC1=S ZINC000034808087 568738113 /nfs/dbraw/zinc/73/81/13/568738113.db2.gz HWEIJTONBOOPPV-XWAFYUISSA-N 0 0 444.626 3.801 50 30 IHEARN C#CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000003659380 568752843 /nfs/dbraw/zinc/75/28/43/568752843.db2.gz XPMZEHWAVTYCNF-JCMHNJIXSA-N 0 0 439.471 3.692 50 30 IHEARN CCOc1cc(/C=N/n2c(N)c(C(=O)N[C@@H](C)CC)c3nc4ccccc4nc32)ccc1O ZINC000001278876 568775933 /nfs/dbraw/zinc/77/59/33/568775933.db2.gz BCVWKKMVFBEUFT-JUCPORTRSA-N 0 0 446.511 3.682 50 30 IHEARN C#CCOc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000072278478 568783065 /nfs/dbraw/zinc/78/30/65/568783065.db2.gz PHQLMNMLMAJEIJ-UHFFFAOYSA-N 0 0 447.457 3.918 50 30 IHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(SCC)s3)nc21 ZINC000008809760 568816188 /nfs/dbraw/zinc/81/61/88/568816188.db2.gz KEZRFLGQWKCGOF-UHFFFAOYSA-N 0 0 443.583 3.860 50 30 IHEARN C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000009262765 568818230 /nfs/dbraw/zinc/81/82/30/568818230.db2.gz YJMJZVKFOLFVRM-UHFFFAOYSA-N 0 0 435.509 3.581 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccc1 ZINC000009498816 568818857 /nfs/dbraw/zinc/81/88/57/568818857.db2.gz BIMUNZWYOLLJBD-UHFFFAOYSA-N 0 0 437.525 3.829 50 30 IHEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccccc1 ZINC000016091276 568829166 /nfs/dbraw/zinc/82/91/66/568829166.db2.gz DQBXYNWCXRURBO-UHFFFAOYSA-N 0 0 433.537 3.987 50 30 IHEARN C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(OC)cc1OC ZINC000016393959 568829673 /nfs/dbraw/zinc/82/96/73/568829673.db2.gz DIYLTIJULYCZOT-NRFANRHFSA-N 0 0 439.537 3.700 50 30 IHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)cc1OC ZINC000016732833 568830118 /nfs/dbraw/zinc/83/01/18/568830118.db2.gz NZHLSGBFLJMGBU-MOSHPQCFSA-N 0 0 445.500 3.994 50 30 IHEARN COc1ccc(N2C(=O)[C@@H]3CS[C@H](c4ccc(C#CC(C)(C)O)cc4)N3C2=S)cc1 ZINC000001101477 568833281 /nfs/dbraw/zinc/83/32/81/568833281.db2.gz NNDGCNZDUUTIKS-PZJWPPBQSA-N 0 0 438.574 3.565 50 30 IHEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O ZINC000002380128 568835226 /nfs/dbraw/zinc/83/52/26/568835226.db2.gz PGMLJDHUURZNMP-SDXDJHTJSA-N 0 0 448.573 3.736 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1OC ZINC000002449503 568835939 /nfs/dbraw/zinc/83/59/39/568835939.db2.gz MGDSPVIADKMTTF-UHFFFAOYSA-N 0 0 438.509 3.657 50 30 IHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1 ZINC000002447140 568835964 /nfs/dbraw/zinc/83/59/64/568835964.db2.gz BOQNWUWBFWMWSM-UHFFFAOYSA-N 0 0 440.525 3.791 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020167026 568836803 /nfs/dbraw/zinc/83/68/03/568836803.db2.gz LNZWSYBQNXRMIK-XMMPIXPASA-N 0 0 448.563 3.912 50 30 IHEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c1 ZINC000024612198 568860806 /nfs/dbraw/zinc/86/08/06/568860806.db2.gz DJQMROVAWDZGIZ-UHFFFAOYSA-N 0 0 428.554 3.740 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(Br)o3)n2)n[nH]c1=S ZINC000026091367 568862595 /nfs/dbraw/zinc/86/25/95/568862595.db2.gz ZWKWLVIXXXIPGN-UHFFFAOYSA-N 0 0 426.321 3.782 50 30 IHEARN N#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c(F)c1 ZINC000016448519 568903153 /nfs/dbraw/zinc/90/31/53/568903153.db2.gz CUUUBCSVHAEIBN-UHFFFAOYSA-N 0 0 437.475 3.558 50 30 IHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)c2c1 ZINC000064473550 568930539 /nfs/dbraw/zinc/93/05/39/568930539.db2.gz RQMPZPMBSHQNFY-UHFFFAOYSA-N 0 0 426.520 3.916 50 30 IHEARN COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc43)CC2)c1 ZINC000064473594 568930572 /nfs/dbraw/zinc/93/05/72/568930572.db2.gz GEARKECJOXCOPC-UHFFFAOYSA-N 0 0 444.491 3.757 50 30 IHEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167567 568968454 /nfs/dbraw/zinc/96/84/54/568968454.db2.gz NLJCTPJNZMJOMD-DEOSSOPVSA-N 0 0 433.533 3.642 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)CC ZINC000169680161 568990861 /nfs/dbraw/zinc/99/08/61/568990861.db2.gz MJWOHKGOMUXBCG-SIKLNZKXSA-N 0 0 428.598 3.820 50 30 IHEARN N#Cc1ccc(CN(CC(F)(F)F)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000036397778 569101021 /nfs/dbraw/zinc/10/10/21/569101021.db2.gz CRVUMWOFGSJZHE-UHFFFAOYSA-N 0 0 427.430 3.632 50 30 IHEARN O=C(N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000252597727 569193387 /nfs/dbraw/zinc/19/33/87/569193387.db2.gz CULCZRACWCOTSQ-CVEARBPZSA-N 0 0 440.468 3.621 50 30 IHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)SC1=Nc1ccc(C)cc1 ZINC000252607841 569195230 /nfs/dbraw/zinc/19/52/30/569195230.db2.gz HFGZOKLLCUOUSD-IBGZPJMESA-N 0 0 425.510 3.901 50 30 IHEARN COc1ccc(C(C)=NNC(=S)SCN2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 ZINC000252622292 569201912 /nfs/dbraw/zinc/20/19/12/569201912.db2.gz NRWGKQKXGQEXAQ-IERDGZPVSA-N 0 0 433.599 3.796 50 30 IHEARN CNc1nc(N=NCc2cc3c(cc2Br)OCO3)nc(Nc2ccccc2)n1 ZINC000252623391 569202143 /nfs/dbraw/zinc/20/21/43/569202143.db2.gz OQBRYHPRNVHBHJ-UHFFFAOYSA-N 0 0 442.277 3.594 50 30 IHEARN CCOC(=O)c1ccc(N=C2c3cc(Br)ccc3N(CN(C)C)C2=O)cc1 ZINC000252679959 569210592 /nfs/dbraw/zinc/21/05/92/569210592.db2.gz UCJJIJHZYOUEBH-UHFFFAOYSA-N 0 0 430.302 3.612 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCC3 ZINC000002239487 569213033 /nfs/dbraw/zinc/21/30/33/569213033.db2.gz KMHDOQYOLDBKOQ-UHFFFAOYSA-N 0 0 427.551 3.872 50 30 IHEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000002247103 569214509 /nfs/dbraw/zinc/21/45/09/569214509.db2.gz BFRJBJPALOXILD-RWPZCVJISA-N 0 0 436.475 3.685 50 30 IHEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002248387 569214701 /nfs/dbraw/zinc/21/47/01/569214701.db2.gz JFFXRRQNLOGRDM-OAQYLSRUSA-N 0 0 425.536 3.998 50 30 IHEARN COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)cc1OC ZINC000002271086 569217100 /nfs/dbraw/zinc/21/71/00/569217100.db2.gz QEBJOJSQHPKZHU-LSFURLLWSA-N 0 0 427.258 3.540 50 30 IHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(C(=O)OCC)cc2)c1=O ZINC000002310373 569272600 /nfs/dbraw/zinc/27/26/00/569272600.db2.gz WVVIRSIUXAKGNR-UHFFFAOYSA-N 0 0 425.448 3.646 50 30 IHEARN CCc1c(C)sc(N[C@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002322208 569274180 /nfs/dbraw/zinc/27/41/80/569274180.db2.gz AKWQNHIXMIENFW-LJQANCHMSA-N 0 0 439.459 3.693 50 30 IHEARN CC(=O)N1CCN(c2cccc(NC(=O)[C@H](C)n3ccc4ccccc4c3=O)c2C)C1=O ZINC000328591483 569316918 /nfs/dbraw/zinc/31/69/18/569316918.db2.gz JHENMNMPHGRNOT-INIZCTEOSA-N 0 0 432.480 3.948 50 30 IHEARN COCCNc1ccc(C(=O)NC[C@@H](NCc2ccccc2)C(F)(F)F)cc1[N+](=O)[O-] ZINC000328592383 569317164 /nfs/dbraw/zinc/31/71/64/569317164.db2.gz QHKBTAIRJSMLRX-GOSISDBHSA-N 0 0 440.422 3.678 50 30 IHEARN C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](Cc2ccccc2C(F)(F)F)C(C)(C)C)C1=O ZINC000328594006 569317412 /nfs/dbraw/zinc/31/74/12/569317412.db2.gz HTKMSTBPAJMBGM-HNNXBMFYSA-N 0 0 439.434 3.596 50 30 IHEARN C#CC[C@]1(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C ZINC000328595757 569317844 /nfs/dbraw/zinc/31/78/44/569317844.db2.gz DQIARHMJGLOLSF-PXDATVDWSA-N 0 0 441.572 3.809 50 30 IHEARN C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000019901742 569331935 /nfs/dbraw/zinc/33/19/35/569331935.db2.gz AZDGVFOEIHSGGO-OAQYLSRUSA-N 0 0 430.976 3.947 50 30 IHEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)cc1 ZINC000020074983 569333786 /nfs/dbraw/zinc/33/37/86/569333786.db2.gz VDAUTGANEYKKRG-PXLXIMEGSA-N 0 0 430.530 3.985 50 30 IHEARN CCOc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCOCC3)c3ccccc23)cc1 ZINC000020439378 569365642 /nfs/dbraw/zinc/36/56/42/569365642.db2.gz QVTNERAHLAZALL-RUCTVCJSSA-N 0 0 434.536 3.629 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccc(F)cc2F)c1=O ZINC000096281303 569389950 /nfs/dbraw/zinc/38/99/50/569389950.db2.gz SVVVOPLYLVZLEH-UHFFFAOYSA-N 0 0 428.826 3.515 50 30 IHEARN N#Cc1c(Br)cccc1S(=O)(=O)N(Cc1cccs1)C[C@@H]1CCCO1 ZINC000225833245 569409332 /nfs/dbraw/zinc/40/93/32/569409332.db2.gz SQXIWOQTJCLLRZ-ZDUSSCGKSA-N 0 0 441.372 3.752 50 30 IHEARN COC(=O)[C@@](O)(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC000002775710 569420965 /nfs/dbraw/zinc/42/09/65/569420965.db2.gz FNQUQVAQINANAR-NSHDSACASA-N 0 0 427.219 3.519 50 30 IHEARN CCn1cc([C@@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cn1 ZINC000002806278 569422751 /nfs/dbraw/zinc/42/27/51/569422751.db2.gz QWXIETBDWJKBTF-GFCCVEGCSA-N 0 0 428.827 3.924 50 30 IHEARN Cc1c(C#N)c(NC(=O)Cn2c3ccccc3oc2=O)sc1C(=O)Nc1ccccc1 ZINC000002871843 569423737 /nfs/dbraw/zinc/42/37/37/569423737.db2.gz YXKANEWKFTXOQB-UHFFFAOYSA-N 0 0 432.461 3.727 50 30 IHEARN Cc1cccc(Cc2cnc(NC(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)s2)c1 ZINC000029119535 569427312 /nfs/dbraw/zinc/42/73/12/569427312.db2.gz RDAQBHKHEJIOQQ-UHFFFAOYSA-N 0 0 445.592 3.670 50 30 IHEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc32)cc1 ZINC000003199215 569441529 /nfs/dbraw/zinc/44/15/29/569441529.db2.gz VJPPIBYGCMWVGC-UHFFFAOYSA-N 0 0 432.505 3.910 50 30 IHEARN C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc(CC)cc2c1=O ZINC000003245084 569442703 /nfs/dbraw/zinc/44/27/03/569442703.db2.gz HZVMZLUQQVUZHA-UHFFFAOYSA-N 0 0 443.594 3.666 50 30 IHEARN COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cccc(C)c2)cc1 ZINC000003357694 569447682 /nfs/dbraw/zinc/44/76/82/569447682.db2.gz HOTXTTSVAXHMAM-UHFFFAOYSA-N 0 0 435.505 3.709 50 30 IHEARN C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)Nc1ccccc1C#N ZINC000003420122 569450368 /nfs/dbraw/zinc/45/03/68/569450368.db2.gz RQTRKUOGIYIMOE-LBPRGKRZSA-N 0 0 441.896 3.727 50 30 IHEARN COc1ccc(OCc2cc(C=NNS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1 ZINC000008399891 569463595 /nfs/dbraw/zinc/46/35/95/569463595.db2.gz FFZKCCLLBCGGFI-UHFFFAOYSA-N 0 0 440.521 3.904 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008838269 569478280 /nfs/dbraw/zinc/47/82/80/569478280.db2.gz AIOHIPNDVWBDPJ-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN COc1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc(OC)c1OC ZINC000008917700 569486079 /nfs/dbraw/zinc/48/60/79/569486079.db2.gz JFUAFQLBLBWRBY-LSCVHKIXSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000008972243 569492777 /nfs/dbraw/zinc/49/27/77/569492777.db2.gz WGXJDZBMJUHQTQ-HXUWFJFHSA-N 0 0 428.448 3.893 50 30 IHEARN COc1ccc([C@H]2c3c4nc(-c5ccncc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008994602 569495576 /nfs/dbraw/zinc/49/55/76/569495576.db2.gz FBASBDDFMHSMIX-LJQANCHMSA-N 0 0 425.448 3.726 50 30 IHEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1cccc(Cl)c1Cl)C2=O ZINC000009034096 569497222 /nfs/dbraw/zinc/49/72/22/569497222.db2.gz LDUSRQJLHXNCEZ-JRASGKOJSA-N 0 0 441.318 3.951 50 30 biogenic IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000009075932 569500209 /nfs/dbraw/zinc/50/02/09/569500209.db2.gz QGRNORCOXDGMIS-IBGZPJMESA-N 0 0 449.375 3.875 50 30 IHEARN O=S(=O)(NN=Cc1cc(Br)ccc1F)c1ccc(Br)cc1 ZINC000245284667 569502224 /nfs/dbraw/zinc/50/22/24/569502224.db2.gz TVCFELATAOKHLE-UHFFFAOYSA-N 0 0 436.100 3.663 50 30 IHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OCC)c(F)c3)ccc2OCC(C)(C)C1=O ZINC000009171513 569509393 /nfs/dbraw/zinc/50/93/93/569509393.db2.gz UCAKXHVHIRPHRA-UHFFFAOYSA-N 0 0 448.516 3.963 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000009187579 569510387 /nfs/dbraw/zinc/51/03/87/569510387.db2.gz UXBKAOGNPHEWLN-OYHNWAKOSA-N 0 0 432.480 3.720 50 30 IHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N ZINC000009206666 569511399 /nfs/dbraw/zinc/51/13/99/569511399.db2.gz SRMQTSUHLLCDCN-UHFFFAOYSA-N 0 0 447.499 3.811 50 30 IHEARN C=CCN(C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1)c1ccccc1 ZINC000009211321 569511769 /nfs/dbraw/zinc/51/17/69/569511769.db2.gz NNSBRZFLDYBOPM-UHFFFAOYSA-N 0 0 430.556 3.988 50 30 IHEARN COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)C(C)C)c1 ZINC000009217741 569512326 /nfs/dbraw/zinc/51/23/26/569512326.db2.gz MQFQWJCZEALBGE-FQEVSTJZSA-N 0 0 441.553 3.909 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Cl ZINC000009222317 569512734 /nfs/dbraw/zinc/51/27/34/569512734.db2.gz ZKTVFFXPLRUVBK-NHFJDJAPSA-N 0 0 431.883 3.634 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009243562 569514979 /nfs/dbraw/zinc/51/49/79/569514979.db2.gz DJZKXPWZFKUFPM-NPMXOYFQSA-N 0 0 442.471 3.889 50 30 IHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009272791 569518007 /nfs/dbraw/zinc/51/80/07/569518007.db2.gz ODESYRIDZNROLN-JOCHJYFZSA-N 0 0 437.492 3.875 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000009356689 569525548 /nfs/dbraw/zinc/52/55/48/569525548.db2.gz OLYVEDZEHQTVRG-KSFYIVLOSA-N 0 0 447.491 3.777 50 30 IHEARN N#Cc1ccc(CN2CCCN(C(=O)c3cccc(OCc4cccnc4)c3)CC2)cc1 ZINC000069968943 569525967 /nfs/dbraw/zinc/52/59/67/569525967.db2.gz QFZVVTQPCWLTNM-UHFFFAOYSA-N 0 0 426.520 3.880 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009425220 569533174 /nfs/dbraw/zinc/53/31/74/569533174.db2.gz NUBSRWCFCJCNJN-QFIPXVFZSA-N 0 0 437.492 3.806 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000009454621 569536656 /nfs/dbraw/zinc/53/66/56/569536656.db2.gz WRLHVRHXCQBMFV-QFIPXVFZSA-N 0 0 431.444 3.872 50 30 IHEARN N#Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1Cl ZINC000009491311 569540319 /nfs/dbraw/zinc/54/03/19/569540319.db2.gz SDCWANMASBCMQS-UHFFFAOYSA-N 0 0 446.960 3.827 50 30 IHEARN COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(OC)c1OC ZINC000009492282 569540551 /nfs/dbraw/zinc/54/05/51/569540551.db2.gz ALZTWLWUXJXERJ-CQSZACIVSA-N 0 0 443.569 3.841 50 30 IHEARN COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(OC)c1OC ZINC000009492281 569540571 /nfs/dbraw/zinc/54/05/71/569540571.db2.gz ALZTWLWUXJXERJ-AWEZNQCLSA-N 0 0 443.569 3.841 50 30 IHEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009519025 569544185 /nfs/dbraw/zinc/54/41/85/569544185.db2.gz MUZFODUOSXBSPY-UHFFFAOYSA-N 0 0 443.507 3.807 50 30 IHEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccccc2C)n(C)c1=O ZINC000009713208 569562553 /nfs/dbraw/zinc/56/25/53/569562553.db2.gz MLPINXRHABOTKE-UHFFFAOYSA-N 0 0 425.492 3.690 50 30 IHEARN C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727945 569564040 /nfs/dbraw/zinc/56/40/40/569564040.db2.gz VJJYUQFNDOOUAR-GFCCVEGCSA-N 0 0 440.554 3.689 50 30 IHEARN Cc1ccc(-n2c(SC[C@@H](O)COc3ccc(C#N)cc3)nnc2N2CCCC2)cc1 ZINC000010377567 569581602 /nfs/dbraw/zinc/58/16/02/569581602.db2.gz LUEZYPDSMFFIEM-FQEVSTJZSA-N 0 0 435.553 3.580 50 30 IHEARN COc1ccc(OCC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc1 ZINC000010428711 569582019 /nfs/dbraw/zinc/58/20/19/569582019.db2.gz ZBKSOXXOZNEDLO-UHFFFAOYSA-N 0 0 433.464 3.535 50 30 IHEARN COc1ccccc1OCC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000010429799 569582040 /nfs/dbraw/zinc/58/20/40/569582040.db2.gz GSPOOWYSPMPLLV-UHFFFAOYSA-N 0 0 425.485 3.661 50 30 IHEARN CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000032840692 571745444 /nfs/dbraw/zinc/74/54/44/571745444.db2.gz RPXHXZNGZBHSMJ-GOSISDBHSA-N 0 0 425.503 3.684 50 30 endogenous,in-man IHEARN N#Cc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN32)cc1Cl ZINC000009120036 132304767 /nfs/dbraw/zinc/30/47/67/132304767.db2.gz GHVFOXDAOWFGOB-UHFFFAOYSA-N 0 0 428.901 3.945 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)cc1 ZINC000046017436 518327780 /nfs/dbraw/zinc/32/77/80/518327780.db2.gz KSYUOPDRIXXITD-SFHVURJKSA-N 0 0 449.507 3.698 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC ZINC000021725552 518330618 /nfs/dbraw/zinc/33/06/18/518330618.db2.gz MJSHZRXDBPRNKQ-OAHLLOKOSA-N 0 0 430.489 3.977 50 30 IHEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100875265 518342081 /nfs/dbraw/zinc/34/20/81/518342081.db2.gz GBUTYDPTMWHIGC-VZCXRCSSSA-N 0 0 431.311 3.857 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1 ZINC000013628131 518614805 /nfs/dbraw/zinc/61/48/05/518614805.db2.gz CPBFMEFTNHPKOD-UHFFFAOYSA-N 0 0 444.491 3.877 50 30 IHEARN C=C(C)COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1OC ZINC000040268070 518615267 /nfs/dbraw/zinc/61/52/67/518615267.db2.gz JEDWVIAFPYNMII-INIZCTEOSA-N 0 0 445.483 3.706 50 30 IHEARN C=CCN(C(=O)c1ccc(OC)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025740 518739147 /nfs/dbraw/zinc/73/91/47/518739147.db2.gz KKGGLWYOMMXIEY-QGZVFWFLSA-N 0 0 426.513 3.820 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3ccccn3c2=O)SC1=S ZINC000013514356 518825031 /nfs/dbraw/zinc/82/50/31/518825031.db2.gz LROGWQJFAJICHV-PEZBUJJGSA-N 0 0 428.583 3.708 50 30 IHEARN C=CCN1C(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000006054214 518847607 /nfs/dbraw/zinc/84/76/07/518847607.db2.gz HCKFVWAUPHHKEJ-VZZUUUIUSA-N 0 0 439.453 3.566 50 30 IHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2Cl)CC1=O ZINC000016903601 518870842 /nfs/dbraw/zinc/87/08/42/518870842.db2.gz QBGCWXKGTMHXJJ-DLBZAZTESA-N 0 0 425.916 3.632 50 30 IHEARN C=CCNC(=O)N1CCN(c2nc3ccccc3c3nnc(C4CCCCC4)n32)C[C@@H]1C ZINC000034707747 518904818 /nfs/dbraw/zinc/90/48/18/518904818.db2.gz LWOHKMANWVJEOL-KRWDZBQOSA-N 0 0 433.560 3.731 50 30 IHEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c1C ZINC000012908187 519168435 /nfs/dbraw/zinc/16/84/35/519168435.db2.gz HLVYGNKJPVVHJS-UHFFFAOYSA-N 0 0 436.508 3.973 50 30 IHEARN C=CCn1c(CN(CC2CC2)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031936 519179341 /nfs/dbraw/zinc/17/93/41/519179341.db2.gz VWVKAGPDARAEGX-UHFFFAOYSA-N 0 0 444.601 3.763 50 30 IHEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccccc1OC ZINC000003303349 519190806 /nfs/dbraw/zinc/19/08/06/519190806.db2.gz WIOBSUOXRFQYOO-UHFFFAOYSA-N 0 0 428.489 3.922 50 30 IHEARN C=CCn1c(SCc2csc(Nc3ccccc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012780062 519247165 /nfs/dbraw/zinc/24/71/65/519247165.db2.gz CZKMWCXUUYHPPQ-AWEZNQCLSA-N 0 0 447.611 3.859 50 30 IHEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100909732 519261045 /nfs/dbraw/zinc/26/10/45/519261045.db2.gz ZXPKAHGUFTYTPZ-VHXPQNKSSA-N 0 0 435.505 3.682 50 30 IHEARN CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1ccc(C)cc1)c1cc(O)ccc1O2 ZINC000015953252 519520867 /nfs/dbraw/zinc/52/08/67/519520867.db2.gz OYHRYVPSYREGSG-LKUDQCMESA-N 0 0 438.553 3.555 50 30 IHEARN CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C(C)=O)[C@@]3(C)C[C@@H](OC(C)=O)[C@@H]2[C@]2(C)CCC(=O)C=C12 ZINC000257349710 519757310 /nfs/dbraw/zinc/75/73/10/519757310.db2.gz QMVKBOXOOMXFOM-RXYZKDBVSA-N 0 0 430.541 3.807 50 30 IHEARN CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000035131959 519818790 /nfs/dbraw/zinc/81/87/90/519818790.db2.gz QAHDHSICBSFMBE-ZDQFFALBSA-N 0 0 448.563 3.794 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC ZINC000035898367 520212748 /nfs/dbraw/zinc/21/27/48/520212748.db2.gz FJAISKBNFCNGLG-YFZFPPMRSA-N 0 0 441.524 3.652 50 30 IHEARN CCOC(=S)N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000015660007 520389833 /nfs/dbraw/zinc/38/98/33/520389833.db2.gz NXRRNHRXZAQZSW-UHFFFAOYSA-N 0 0 427.345 3.907 50 30 IHEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1 ZINC000253504005 520589496 /nfs/dbraw/zinc/58/94/96/520589496.db2.gz KPMVTEIRVTYPFF-NCUJVRQOSA-N 0 0 428.525 3.538 50 30 biogenic IHEARN CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000022868765 521399566 /nfs/dbraw/zinc/39/95/66/521399566.db2.gz QRQVUTRYKOPVBN-CYBMUJFWSA-N 0 0 442.522 3.955 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000100216546 521509072 /nfs/dbraw/zinc/50/90/72/521509072.db2.gz KKPVBBCUOMCYRP-JOGXUEJDSA-N 0 0 429.473 3.593 50 30 IHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(COc2cccc(C)c2)o1 ZINC000012674271 521610623 /nfs/dbraw/zinc/61/06/23/521610623.db2.gz IZRKPPYWAGIBCD-UHFFFAOYSA-N 0 0 430.511 3.941 50 30 IHEARN COc1cc(/C=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O ZINC000013382291 522005970 /nfs/dbraw/zinc/00/59/70/522005970.db2.gz UJBOQTSCAQOGJW-UUYOSTAYSA-N 0 0 438.753 3.968 50 30 IHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000020071768 522134123 /nfs/dbraw/zinc/13/41/23/522134123.db2.gz BXFLVHDPKGAVEP-NEUPYCBHSA-N 0 0 429.889 3.908 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000019770904 522880271 /nfs/dbraw/zinc/88/02/71/522880271.db2.gz JJOIRSWDZKBYTD-SFHVURJKSA-N 0 0 436.302 3.607 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1C#N ZINC000001119715 522893898 /nfs/dbraw/zinc/89/38/98/522893898.db2.gz AULIIUMCIUATOB-NRFANRHFSA-N 0 0 430.460 3.601 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257622 522895181 /nfs/dbraw/zinc/89/51/81/522895181.db2.gz ZWKQIIYFSZORQX-VCHYOVAHSA-N 0 0 427.478 3.871 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1 ZINC000100914911 522896543 /nfs/dbraw/zinc/89/65/43/522896543.db2.gz DUKLYTACAROTGN-TYPHKJRUSA-N 0 0 448.450 3.823 50 30 IHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1 ZINC000012418707 523408294 /nfs/dbraw/zinc/40/82/94/523408294.db2.gz XCABUEYQVZGKGW-DHZHZOJOSA-N 0 0 432.455 3.827 50 30 IHEARN COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c(OC)c1 ZINC000017889092 523439940 /nfs/dbraw/zinc/43/99/40/523439940.db2.gz JPPRAYGRYDROSC-WBMDGCLESA-N 0 0 438.483 3.930 50 30 IHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O ZINC000102955604 524033729 /nfs/dbraw/zinc/03/37/29/524033729.db2.gz WOGMHWBGCKUFJE-VGTKIRILSA-N 0 0 435.549 3.712 50 30 IHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 ZINC000013568691 524174238 /nfs/dbraw/zinc/17/42/38/524174238.db2.gz DFEBRJYOUANQOR-CRAIPNDOSA-N 0 0 437.492 3.725 50 30 IHEARN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013058128 524220358 /nfs/dbraw/zinc/22/03/58/524220358.db2.gz DABXKOXLPJRCEP-UHFFFAOYSA-N 0 0 436.537 3.817 50 30 IHEARN COc1ccccc1C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc(Cl)cc1C ZINC000013063440 524329207 /nfs/dbraw/zinc/32/92/07/524329207.db2.gz DLILWIKYKJYPFL-FBHDLOMBSA-N 0 0 430.913 3.895 50 30 IHEARN COc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000013568627 524805046 /nfs/dbraw/zinc/80/50/46/524805046.db2.gz DXDOUAXFBQHRBU-WMLDXEAASA-N 0 0 437.492 3.725 50 30 IHEARN C[C@@H](NC(=O)C[S@](=O)Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(F)cc1F ZINC000012912159 525134681 /nfs/dbraw/zinc/13/46/81/525134681.db2.gz DCIYGQHFOXILGL-VZZMGYIESA-N 0 0 427.341 3.786 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102486843 525214384 /nfs/dbraw/zinc/21/43/84/525214384.db2.gz APGWUQLVRKYAGT-UYAGBXLBSA-N 0 0 427.884 3.949 50 30 IHEARN Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 ZINC000021799788 525279225 /nfs/dbraw/zinc/27/92/25/525279225.db2.gz LQKSYSGFHRTBPV-DHZHZOJOSA-N 0 0 446.482 3.892 50 30 IHEARN Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc(CC(=O)NO)cc2)ccc1F ZINC000020665122 525393678 /nfs/dbraw/zinc/39/36/78/525393678.db2.gz YUFAKZFPOYECPQ-UHFFFAOYSA-N 0 0 446.475 3.717 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1OC ZINC000009559922 525395565 /nfs/dbraw/zinc/39/55/65/525395565.db2.gz MMAXRFPLOMCZFZ-NVXWUHKLSA-N 0 0 437.492 3.725 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc1OC ZINC000018198090 525399151 /nfs/dbraw/zinc/39/91/51/525399151.db2.gz LARLVUJLMICSIW-IVZQSRNASA-N 0 0 447.451 3.619 50 30 IHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2cc(Br)c[nH]2)c1C#N ZINC000021521753 525679248 /nfs/dbraw/zinc/67/92/48/525679248.db2.gz LQJZWYLVWLXBBT-UHFFFAOYSA-N 0 0 441.285 3.852 50 30 IHEARN Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)n2)cc1C ZINC000012736081 525783362 /nfs/dbraw/zinc/78/33/62/525783362.db2.gz KWIHJBNNZSBXRQ-UHFFFAOYSA-N 0 0 440.550 3.871 50 30 IHEARN Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1 ZINC000023865757 526083519 /nfs/dbraw/zinc/08/35/19/526083519.db2.gz NBUOYTXYMLLVND-MDZDMXLPSA-N 0 0 428.536 3.976 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000009187408 526457381 /nfs/dbraw/zinc/45/73/81/526457381.db2.gz ISLHRHZWFSGYIO-NCCQTLTRSA-N 0 0 448.997 3.964 50 30 IHEARN N=C(NOC(=O)CCCSc1nnc(C2CC2)n1-c1ccccc1)c1cccs1 ZINC000048364290 526806525 /nfs/dbraw/zinc/80/65/25/526806525.db2.gz MHAPGMGGTMFHAT-UHFFFAOYSA-N 0 0 427.555 3.942 50 30 IHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccccn1 ZINC000021721976 526827713 /nfs/dbraw/zinc/82/77/13/526827713.db2.gz VSHASMHWNNLQQW-VWLOTQADSA-N 0 0 428.492 3.971 50 30 IHEARN O=C(COc1ccccc1-c1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035388234 526986742 /nfs/dbraw/zinc/98/67/42/526986742.db2.gz STUKTAHJFVHNMD-UHFFFAOYSA-N 0 0 449.532 3.842 50 30 IHEARN O=C(CSc1nnc(NN=Cc2c[nH]c3ccccc23)[nH]1)Nc1c(F)cccc1F ZINC000020608382 527048989 /nfs/dbraw/zinc/04/89/89/527048989.db2.gz AMWBUMFUQYKVGZ-NUGSKGIGSA-N 0 0 427.440 3.741 50 30 IHEARN O=C1c2ccc3c(c2O/C1=C/c1cccnc1)[C@@H](c1cc2ccccc2[nH]c1=O)CC(=O)O3 ZINC000218105476 527124662 /nfs/dbraw/zinc/12/46/62/527124662.db2.gz SGUWTZJDZZNNBV-LYUVJKPTSA-N 0 0 436.423 3.980 50 30 biogenic IHEARN O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1 ZINC000035325457 527220488 /nfs/dbraw/zinc/22/04/88/527220488.db2.gz CUGUPAGGQUXVRY-UHFFFAOYSA-N 0 0 426.325 3.645 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(OCc2ccccc2)cc1 ZINC000035388237 527370979 /nfs/dbraw/zinc/37/09/79/527370979.db2.gz YVJSJQSPUAEEFU-UHFFFAOYSA-N 0 0 449.532 3.989 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CCCCC1 ZINC000009448056 527662710 /nfs/dbraw/zinc/66/27/10/527662710.db2.gz KIJSHVRHPDZGED-XZHYIPMRSA-N 0 0 426.991 3.517 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000000626345 555512900 /nfs/dbraw/zinc/51/29/00/555512900.db2.gz PVFXTYRYNXSUOW-GOSISDBHSA-N 0 0 448.313 3.955 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O ZINC000000781177 555554977 /nfs/dbraw/zinc/55/49/77/555554977.db2.gz YJTDCEOBSOFYCN-OAQYLSRUSA-N 0 0 427.497 3.788 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000000809886 555560624 /nfs/dbraw/zinc/56/06/24/555560624.db2.gz GVAPYZLSTQJDEF-OAQYLSRUSA-N 0 0 435.476 3.844 50 30 IHEARN COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)cc1 ZINC000002249836 555762295 /nfs/dbraw/zinc/76/22/95/555762295.db2.gz IIPNISNPBLENTC-MZJWZYIUSA-N 0 0 440.463 3.581 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1 ZINC000002312180 555767670 /nfs/dbraw/zinc/76/76/70/555767670.db2.gz VMEDORDYCWUCMO-AWEZNQCLSA-N 0 0 439.230 3.997 50 30 IHEARN N#CCNC(=O)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F ZINC000002756499 555811220 /nfs/dbraw/zinc/81/12/20/555811220.db2.gz CXFLCXKADUUTPN-WDEREUQCSA-N 0 0 428.212 3.559 50 30 IHEARN Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=N\n2cnnc2)cc1 ZINC000002884036 555856904 /nfs/dbraw/zinc/85/69/04/555856904.db2.gz GWBQYLKHZJPVPY-CFRMEGHHSA-N 0 0 445.317 3.706 50 30 IHEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3C=CCC[C@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000005850047 556067894 /nfs/dbraw/zinc/06/78/94/556067894.db2.gz YFMCCSJZZASRKC-BVFVYWQFSA-N 0 0 429.472 3.681 50 30 IHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 ZINC000010579726 556094554 /nfs/dbraw/zinc/09/45/54/556094554.db2.gz DZXCKHZMAVALGM-UHFFFAOYSA-N 0 0 442.566 3.613 50 30 IHEARN COc1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000002686585 556119053 /nfs/dbraw/zinc/11/90/53/556119053.db2.gz IFSZFVFDRIAQPN-UHFFFAOYSA-N 0 0 439.562 3.860 50 30 IHEARN COC(=O)COc1ccccc1/C=C1\CC/C(=C\c2ccccc2OCC(=O)OC)C1=O ZINC000008397801 556164575 /nfs/dbraw/zinc/16/45/75/556164575.db2.gz ZUWPJAYGNODVPR-IWGRKNQJSA-N 0 0 436.460 3.620 50 30 IHEARN CCOC(=O)[C@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000008435060 556173145 /nfs/dbraw/zinc/17/31/45/556173145.db2.gz DLNWQENGZDNWIT-BFPNQNEUSA-N 0 0 438.524 3.752 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000008740932 556206672 /nfs/dbraw/zinc/20/66/72/556206672.db2.gz QDMGEZXPMPJJMV-QFIPXVFZSA-N 0 0 446.434 3.770 50 30 IHEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-] ZINC000008842942 556226457 /nfs/dbraw/zinc/22/64/57/556226457.db2.gz KEJVGPNKHAXOJY-HYARGMPZSA-N 0 0 425.466 3.795 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000009008458 556240265 /nfs/dbraw/zinc/24/02/65/556240265.db2.gz YMEBUZPXCKYMQM-NRFANRHFSA-N 0 0 428.448 3.693 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009008998 556240510 /nfs/dbraw/zinc/24/05/10/556240510.db2.gz JIBLFLHUHHBGPX-FQEVSTJZSA-N 0 0 431.404 3.781 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000009471240 556293537 /nfs/dbraw/zinc/29/35/37/556293537.db2.gz RBBIOHIFCMYGHN-QHCPKHFHSA-N 0 0 442.471 3.674 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000009471239 556293610 /nfs/dbraw/zinc/29/36/10/556293610.db2.gz RBBIOHIFCMYGHN-HSZRJFAPSA-N 0 0 442.471 3.674 50 30 IHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000009559977 556299189 /nfs/dbraw/zinc/29/91/89/556299189.db2.gz UGPYHPJZXIOTCS-QAPCUYQASA-N 0 0 437.492 3.725 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000009850614 556313888 /nfs/dbraw/zinc/31/38/88/556313888.db2.gz KRRWRCSHEKMOEM-PUCVJYRNSA-N 0 0 442.468 3.822 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2cccs2)cc1 ZINC000009850376 556313907 /nfs/dbraw/zinc/31/39/07/556313907.db2.gz DFNWLNRGMXQAJO-JVTDZOJGSA-N 0 0 430.507 3.745 50 30 IHEARN C=CCn1c(SCCn2c(=O)oc3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000032777097 556327945 /nfs/dbraw/zinc/32/79/45/556327945.db2.gz NOADHPGHNTXNPJ-LJQANCHMSA-N 0 0 436.493 3.677 50 30 IHEARN C=CCn1c(N)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 ZINC000032779020 556352152 /nfs/dbraw/zinc/35/21/52/556352152.db2.gz UTGGAEFYESDDNP-UHFFFAOYSA-N 0 0 440.495 3.786 50 30 IHEARN CCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1OC ZINC000012042380 556391537 /nfs/dbraw/zinc/39/15/37/556391537.db2.gz WPXKOTMFNWYGER-BTVXTAIASA-N 0 0 427.526 3.657 50 30 IHEARN N#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 ZINC000014228273 556395648 /nfs/dbraw/zinc/39/56/48/556395648.db2.gz NOAQYLFERKUBAM-NRFANRHFSA-N 0 0 435.480 3.572 50 30 IHEARN CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2c(N)nc(C#N)c2C#N)cc1 ZINC000032810182 556396065 /nfs/dbraw/zinc/39/60/65/556396065.db2.gz TYIYUKZIJUSZRI-UHFFFAOYSA-N 0 0 436.859 3.692 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3-n3cnnc3)sc2C1 ZINC000032646752 556412841 /nfs/dbraw/zinc/41/28/41/556412841.db2.gz HAMXBAYZMFHKEG-LBPRGKRZSA-N 0 0 427.917 3.996 50 30 IHEARN CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1OCC(=O)N(C)C ZINC000016043703 556578332 /nfs/dbraw/zinc/57/83/32/556578332.db2.gz RLDZXQIMZYIIMN-BJMVGYQFSA-N 0 0 448.313 3.917 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2ccc3c(c2)OCCO3)c1C ZINC000032972225 556590088 /nfs/dbraw/zinc/59/00/88/556590088.db2.gz QIHVNTGWPFRREI-UHFFFAOYSA-N 0 0 447.539 3.998 50 30 IHEARN COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OCC#N ZINC000016382355 556603876 /nfs/dbraw/zinc/60/38/76/556603876.db2.gz QVZHVBXLJRAMJW-LJQANCHMSA-N 0 0 442.928 3.682 50 30 IHEARN Cc1ccc(S(=O)(=O)N=C2NC(=O)C(=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1 ZINC000016677331 556622685 /nfs/dbraw/zinc/62/26/85/556622685.db2.gz KFIWCQPCFGKYBT-PFONDFGASA-N 0 0 444.450 3.664 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(OC)c2)cc1 ZINC000016805751 556643654 /nfs/dbraw/zinc/64/36/54/556643654.db2.gz ZEDKKSUUBYVTRT-QFIPXVFZSA-N 0 0 437.492 3.875 50 30 IHEARN CN(C)c1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1 ZINC000032923229 556648252 /nfs/dbraw/zinc/64/82/52/556648252.db2.gz MBKSKRSWKOSLQW-HAHDFKILSA-N 0 0 447.503 3.636 50 30 IHEARN Cc1nc2ccccc2n1CC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000032936159 556678991 /nfs/dbraw/zinc/67/89/91/556678991.db2.gz QAFXBOWUCVWUHP-UHFFFAOYSA-N 0 0 433.512 3.932 50 30 IHEARN COc1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000018193159 556686356 /nfs/dbraw/zinc/68/63/56/556686356.db2.gz BTVHRMODFOHMPV-UHFFFAOYSA-N 0 0 425.514 3.679 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OCC)ccc1OCC ZINC000001103328 556719109 /nfs/dbraw/zinc/71/91/09/556719109.db2.gz KTNSSMKOXFBNCN-IBGZPJMESA-N 0 0 429.513 3.974 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000013729448 556721353 /nfs/dbraw/zinc/72/13/53/556721353.db2.gz MLDKLXUDRXHQAL-KRWDZBQOSA-N 0 0 426.498 3.526 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)o1 ZINC000013729451 556721550 /nfs/dbraw/zinc/72/15/50/556721550.db2.gz MLDKLXUDRXHQAL-QGZVFWFLSA-N 0 0 426.498 3.526 50 30 IHEARN CC[C@H](C)c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000019636473 556835326 /nfs/dbraw/zinc/83/53/26/556835326.db2.gz PDLODJIEBNIYDG-BGHCKBSUSA-N 0 0 442.541 3.920 50 30 IHEARN N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Cl)cc3s2)cc1 ZINC000022998487 556841107 /nfs/dbraw/zinc/84/11/07/556841107.db2.gz VLXNTQNBEGKNPW-UHFFFAOYSA-N 0 0 426.929 3.800 50 30 IHEARN C=CCn1c(SCC(=O)NC(=O)NC(C)C)nc2sc(-c3ccccc3)cc2c1=O ZINC000008718520 556843013 /nfs/dbraw/zinc/84/30/13/556843013.db2.gz PDOPNMHFJNEMJO-UHFFFAOYSA-N 0 0 442.566 3.637 50 30 IHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O ZINC000097954084 556850216 /nfs/dbraw/zinc/85/02/16/556850216.db2.gz CXMFCVACTGOYPM-UHFFFAOYSA-N 0 0 439.560 3.808 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000019884022 556937923 /nfs/dbraw/zinc/93/79/23/556937923.db2.gz YADLTVVHRNRCAC-IBGZPJMESA-N 0 0 446.956 3.702 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Nc1ccc(OC)cc1C)C2 ZINC000097138475 556991603 /nfs/dbraw/zinc/99/16/03/556991603.db2.gz NSWOGASJZXTCDK-XMMPIXPASA-N 0 0 437.544 3.953 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020191309 556996240 /nfs/dbraw/zinc/99/62/40/556996240.db2.gz VCYXYLKQPVBDTA-MMNRIACYSA-N 0 0 446.547 3.695 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@H]1CCCO1 ZINC000046129787 557039617 /nfs/dbraw/zinc/03/96/17/557039617.db2.gz KNJMOIFLDUSDFN-MRXNPFEDSA-N 0 0 447.919 3.743 50 30 IHEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NCCN2CCOCC2)c1 ZINC000046134531 557041212 /nfs/dbraw/zinc/04/12/12/557041212.db2.gz HVWRFGDXXOHYRP-UHFFFAOYSA-N 0 0 448.489 3.852 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C)cc2Cl)cc1 ZINC000046134831 557041571 /nfs/dbraw/zinc/04/15/71/557041571.db2.gz JVVWUXMMNLADSY-UHFFFAOYSA-N 0 0 444.963 3.577 50 30 IHEARN CCc1ccccc1O[C@@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@@H]1c1ccc(C#N)cc1 ZINC000048235815 557047215 /nfs/dbraw/zinc/04/72/15/557047215.db2.gz NBNPIRVBEMRIHP-RPWUZVMVSA-N 0 0 433.552 3.562 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(F)cc3)S2)cc1 ZINC000000662258 557131246 /nfs/dbraw/zinc/13/12/46/557131246.db2.gz KKPVBBCUOMCYRP-LWYOUWALSA-N 0 0 429.473 3.593 50 30 IHEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1OC ZINC000016212884 557147666 /nfs/dbraw/zinc/14/76/66/557147666.db2.gz IQXVOBQHOXYJAH-FQEVSTJZSA-N 0 0 429.469 3.692 50 30 IHEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426809 557188956 /nfs/dbraw/zinc/18/89/56/557188956.db2.gz OAAOOLOHXYVSHT-UHFFFAOYSA-N 0 0 431.521 3.549 50 30 IHEARN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccnc3ccccc31)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200549 557249125 /nfs/dbraw/zinc/24/91/25/557249125.db2.gz BXXGXMAIOMLODU-BLVKFPJESA-N 0 0 442.500 3.631 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198957 557250810 /nfs/dbraw/zinc/25/08/10/557250810.db2.gz SCMSUHXYTJEOIW-SBUREZEXSA-N 0 0 445.523 3.910 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 ZINC000100914877 557278391 /nfs/dbraw/zinc/27/83/91/557278391.db2.gz IEEUZSVOEVZJAU-HBMCJLEFSA-N 0 0 448.450 3.823 50 30 IHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCc1c(C)noc1C ZINC000101433519 557285360 /nfs/dbraw/zinc/28/53/60/557285360.db2.gz QPWOMUUFDKVBCN-HXUWFJFHSA-N 0 0 436.597 3.579 50 30 IHEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCC(c2nc3ccccc3o2)CC1 ZINC000014138623 557309526 /nfs/dbraw/zinc/30/95/26/557309526.db2.gz AZZCKEYEZAYCFE-UHFFFAOYSA-N 0 0 449.555 3.972 50 30 IHEARN Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCc1ccc(-c2ccccc2C#N)cc1 ZINC000014201646 557316555 /nfs/dbraw/zinc/31/65/55/557316555.db2.gz RINVLSKNWOIGCZ-KRWDZBQOSA-N 0 0 438.578 3.623 50 30 IHEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002871830 557316843 /nfs/dbraw/zinc/31/68/43/557316843.db2.gz ZBYWDWNKQVSJAC-JOCHJYFZSA-N 0 0 428.554 3.729 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000002876912 557322880 /nfs/dbraw/zinc/32/28/80/557322880.db2.gz XDHSCMWEILNTMT-MRXNPFEDSA-N 0 0 436.537 3.939 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102536633 557345736 /nfs/dbraw/zinc/34/57/36/557345736.db2.gz LUINIVKSXCVPHM-YDJIHCHBSA-N 0 0 445.899 3.815 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102542682 557348339 /nfs/dbraw/zinc/34/83/39/557348339.db2.gz GWSRKDBLDLIWTQ-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102771370 557381742 /nfs/dbraw/zinc/38/17/42/557381742.db2.gz XOTNVCWDHJNBHT-JVZIKCOHSA-N 0 0 431.444 3.931 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102798916 557389452 /nfs/dbraw/zinc/38/94/52/557389452.db2.gz AZESUJOLMNYFNN-CEKHLOFYSA-N 0 0 427.884 3.949 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102877181 557406745 /nfs/dbraw/zinc/40/67/45/557406745.db2.gz IICLGOPQSALQDL-YDJIHCHBSA-N 0 0 445.899 3.815 50 30 IHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102925880 557410083 /nfs/dbraw/zinc/41/00/83/557410083.db2.gz CPAIYLJJNRPAMC-HOGKFDNTSA-N 0 0 437.492 3.718 50 30 IHEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000103002683 557415494 /nfs/dbraw/zinc/41/54/94/557415494.db2.gz RPZFCVKTPLFZJU-DNVJHFABSA-N 0 0 425.444 3.618 50 30 IHEARN COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000102993838 557416042 /nfs/dbraw/zinc/41/60/42/557416042.db2.gz RGSRQLIPBSJBCM-SFQUDFHCSA-N 0 0 425.466 3.814 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000103316565 557433860 /nfs/dbraw/zinc/43/38/60/557433860.db2.gz JTCPNTHBBJVESA-SFQUDFHCSA-N 0 0 427.478 3.953 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 ZINC000103880109 557442088 /nfs/dbraw/zinc/44/20/88/557442088.db2.gz QXJDVAMECRCRSW-MOBKVPTQSA-N 0 0 438.524 3.883 50 30 IHEARN Cc1cc(=O)n2[nH]c(NC(=O)[C@@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C(C)C)nc2n1 ZINC000328595034 557805923 /nfs/dbraw/zinc/80/59/23/557805923.db2.gz IXFPYNNQJFAOMW-LEJIWSMMSA-N 0 0 426.521 3.512 50 30 IHEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000000849885 557829564 /nfs/dbraw/zinc/82/95/64/557829564.db2.gz LUPOOKUWAUCKSU-VUUXHMSQSA-N 0 0 438.439 3.653 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1c3c(ccc1C)C(C)=CC(C)(C)N3C2=O ZINC000004294843 562943007 /nfs/dbraw/zinc/94/30/07/562943007.db2.gz QQXKAAISZOUIHS-AREMUKBSSA-N 0 0 448.519 3.546 50 30 IHEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCC(C(N)=O)CC1 ZINC000008654618 562960228 /nfs/dbraw/zinc/96/02/28/562960228.db2.gz DYSFAWCKVUCCBK-UHFFFAOYSA-N 0 0 426.860 3.740 50 30 IHEARN CC(C)c1ccc(NC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)cc1 ZINC000009530017 562972965 /nfs/dbraw/zinc/97/29/65/562972965.db2.gz FQLIVGIHBULWBR-OALUTQOASA-N 0 0 429.567 3.552 50 30 IHEARN COc1ccc(Cl)cc1N1/C(=N/C(=O)C2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009579574 562973480 /nfs/dbraw/zinc/97/34/80/562973480.db2.gz HIMZMMQCWTUDBM-VXHFXFQXSA-N 0 0 442.990 3.530 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000017162086 563021479 /nfs/dbraw/zinc/02/14/79/563021479.db2.gz XEBYRMJMDWGRQK-NRFANRHFSA-N 0 0 447.443 3.853 50 30 IHEARN CS/C(=N/S(=O)(=O)c1cccs1)NC(=O)CSc1nc2ccccc2s1 ZINC000018086355 563022209 /nfs/dbraw/zinc/02/22/09/563022209.db2.gz ZNPNIQIPTPJNKZ-UHFFFAOYSA-N 0 0 443.622 3.674 50 30 aggregator IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1 ZINC000086057098 568642379 /nfs/dbraw/zinc/64/23/79/568642379.db2.gz CNGJNTFXNWDLKS-IBGZPJMESA-N 0 0 431.517 3.857 50 30 IHEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1Cl ZINC000006015711 568740036 /nfs/dbraw/zinc/74/00/36/568740036.db2.gz CAAAGBCVQHEXOY-FZJZADEZSA-N 0 0 429.929 3.807 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000002058761 568742533 /nfs/dbraw/zinc/74/25/33/568742533.db2.gz UIJBICWGAFKPPJ-HXUWFJFHSA-N 0 0 430.457 3.533 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1 ZINC000003406594 568748748 /nfs/dbraw/zinc/74/87/48/568748748.db2.gz JSTXKEVOZGXCLC-HXUWFJFHSA-N 0 0 437.477 3.680 50 30 IHEARN Cc1ccc(C(=O)N=C2SC3=C(CCCC3)C2C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000334158324 568750883 /nfs/dbraw/zinc/75/08/83/568750883.db2.gz GXVJTQNNSSLNEB-KRWSSQTFSA-N 0 0 432.567 3.655 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000003624269 568751682 /nfs/dbraw/zinc/75/16/82/568751682.db2.gz BPNRASYUCWLFEO-QFIPXVFZSA-N 0 0 446.425 3.996 50 30 IHEARN C[C@H](OC(=O)c1n[nH]c(-c2ccccc2)c1Br)C(=O)Nc1cccc(C#N)c1 ZINC000084069966 568791339 /nfs/dbraw/zinc/79/13/39/568791339.db2.gz VJNDMWQKGYBDMV-LBPRGKRZSA-N 0 0 439.269 3.895 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)[C@H]3CCCN3Cc3ccccc3)n2)n[nH]c1=S ZINC000084670710 568799677 /nfs/dbraw/zinc/79/96/77/568799677.db2.gz TUKGEUGZIPKDMN-QGZVFWFLSA-N 0 0 440.598 3.777 50 30 IHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccc(OC)c1 ZINC000009569627 568819242 /nfs/dbraw/zinc/81/92/42/568819242.db2.gz KWWJGDRBSBPUDA-QGZVFWFLSA-N 0 0 425.510 3.617 50 30 IHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccc(Cl)cc4C=C[C@H]3[C@H]2C1=O ZINC000013721168 568824341 /nfs/dbraw/zinc/82/43/41/568824341.db2.gz MXSBLONLZBEEEB-DXBBTUNJSA-N 0 0 448.906 3.603 50 30 IHEARN C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001100413 568833115 /nfs/dbraw/zinc/83/31/15/568833115.db2.gz CJNSFIDXGGHFPQ-CYBMUJFWSA-N 0 0 429.567 3.770 50 30 IHEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 ZINC000001773961 568834064 /nfs/dbraw/zinc/83/40/64/568834064.db2.gz FTOMXHUJASCRJT-SFQUDFHCSA-N 0 0 440.322 3.693 50 30 IHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1 ZINC000001120618 568836635 /nfs/dbraw/zinc/83/66/35/568836635.db2.gz JYEZCLMGLBLDGW-RHSMWYFYSA-N 0 0 432.270 3.799 50 30 IHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(C)cc1 ZINC000006155984 568848052 /nfs/dbraw/zinc/84/80/52/568848052.db2.gz RKESRCWCHIRRQB-IRLDBZIGSA-N 0 0 427.522 3.686 50 30 IHEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCc1cc(=O)n2ccsc2n1 ZINC000017094520 568850927 /nfs/dbraw/zinc/85/09/27/568850927.db2.gz AGDIACBKLPQKFQ-UHFFFAOYSA-N 0 0 425.539 3.713 50 30 IHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OCC=C)c(OC)c1 ZINC000019883698 568855344 /nfs/dbraw/zinc/85/53/44/568855344.db2.gz SSXNCXAZMDXHDX-UHFFFAOYSA-N 0 0 439.508 3.953 50 30 IHEARN C=CCN1C(=O)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020353810 568856015 /nfs/dbraw/zinc/85/60/15/568856015.db2.gz MJPPLTYOVBIOIC-OAQYLSRUSA-N 0 0 437.496 3.836 50 30 IHEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 ZINC000024767243 568860815 /nfs/dbraw/zinc/86/08/15/568860815.db2.gz YEMGRZSOMIMSTL-UHFFFAOYSA-N 0 0 436.320 3.921 50 30 IHEARN C=CCn1c(SCc2csc(-c3ccsc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000025209328 568861679 /nfs/dbraw/zinc/86/16/79/568861679.db2.gz NSMDPNKNALOPHA-ZDUSSCGKSA-N 0 0 438.625 3.844 50 30 IHEARN C=CCn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nnc1-c1ccccc1OC ZINC000027369494 568863491 /nfs/dbraw/zinc/86/34/91/568863491.db2.gz RDNRYLZDHXDCNA-GOSISDBHSA-N 0 0 436.537 3.872 50 30 IHEARN C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)[NH+](CC)CC)cc2[n-]c1=S ZINC000029166178 568864827 /nfs/dbraw/zinc/86/48/27/568864827.db2.gz DDNLMFKMKWOYME-NRFANRHFSA-N 0 0 436.581 3.684 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000238881500 568910021 /nfs/dbraw/zinc/91/00/21/568910021.db2.gz AFMUKYGHMBPTNZ-ZFUCPZCZSA-N 0 0 449.503 3.776 50 30 IHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3OC)C[C@@H]12 ZINC000169678071 568990506 /nfs/dbraw/zinc/99/05/06/568990506.db2.gz VWVIMHQSHWMBJX-NQIIRXRSSA-N 0 0 445.485 3.884 50 30 IHEARN CCOC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000252599772 569193533 /nfs/dbraw/zinc/19/35/33/569193533.db2.gz DLNWQENGZDNWIT-OUMCCJGNSA-N 0 0 438.524 3.752 50 30 IHEARN COc1ccc(-c2nc3c(N=Nc4ccc5c(c4)OCO5)c(N)nn3c(N)c2C#N)cc1 ZINC000252624271 569202685 /nfs/dbraw/zinc/20/26/85/569202685.db2.gz PKMPYFHNBLXRTR-UHFFFAOYSA-N 0 0 428.412 3.585 50 30 IHEARN COc1cc(Cl)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1O ZINC000252629699 569203845 /nfs/dbraw/zinc/20/38/45/569203845.db2.gz ULRQMMMNOIBXIR-UHFFFAOYSA-N 0 0 445.955 3.666 50 30 IHEARN Oc1ccccc1CN=Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 ZINC000252630283 569204064 /nfs/dbraw/zinc/20/40/64/569204064.db2.gz UYLJEXJNQGNPLB-UHFFFAOYSA-N 0 0 441.495 3.757 50 30 IHEARN COc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000252631823 569204598 /nfs/dbraw/zinc/20/45/98/569204598.db2.gz VMTDWTPNWZBJID-UHFFFAOYSA-N 0 0 425.195 3.729 50 30 IHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252635238 569207913 /nfs/dbraw/zinc/20/79/13/569207913.db2.gz WVWZHTQFVHVJJO-IBGZPJMESA-N 0 0 425.510 3.850 50 30 IHEARN COC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000252637610 569208173 /nfs/dbraw/zinc/20/81/73/569208173.db2.gz XUKUVOLVEVRXSI-MRXNPFEDSA-N 0 0 431.901 3.717 50 30 IHEARN Cc1cc(C)n(-c2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(Nc3ccccc3)n2)n1 ZINC000027498172 569215824 /nfs/dbraw/zinc/21/58/24/569215824.db2.gz BCMMCCVHLQNIJU-LPYMAVHISA-N 0 0 429.444 3.772 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000027533106 569266906 /nfs/dbraw/zinc/26/69/06/569266906.db2.gz OYAACVVPZOKXKF-IERDGZPVSA-N 0 0 449.503 3.952 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000027533124 569266933 /nfs/dbraw/zinc/26/69/33/569266933.db2.gz FRDXYEWDGOALOZ-KSFYIVLOSA-N 0 0 449.503 3.952 50 30 IHEARN CCO[C@]1(C)OCC(=O)[C@@]2(CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)O1 ZINC000253531411 569283896 /nfs/dbraw/zinc/28/38/96/569283896.db2.gz KPMVTEIRVTYPFF-WIXMHIPZSA-N 0 0 428.525 3.538 50 30 IHEARN COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1 ZINC000002369032 569288860 /nfs/dbraw/zinc/28/88/60/569288860.db2.gz KHKKONBGWDTCIT-VULFUBBASA-N 0 0 428.496 3.730 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)NCCc2ccc(F)cc2)c(C#N)c1-c1cccs1 ZINC000020080618 569289599 /nfs/dbraw/zinc/28/95/99/569289599.db2.gz MUDDAGCHZZCLLF-UHFFFAOYSA-N 0 0 437.525 3.726 50 30 IHEARN CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C#N)cc2F)sc2c1CCCC2 ZINC000009235990 569294701 /nfs/dbraw/zinc/29/47/01/569294701.db2.gz FAMAIJPVIKWXGI-UHFFFAOYSA-N 0 0 430.457 3.610 50 30 IHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002388551 569295873 /nfs/dbraw/zinc/29/58/73/569295873.db2.gz LIUNCTWSLUFMRS-RWPZCVJISA-N 0 0 443.555 3.891 50 30 IHEARN CCO/C=N/n1c2nc3ccccc3nc2c2c1ncn(Cc1ccccc1Cl)c2=O ZINC000011691958 569302853 /nfs/dbraw/zinc/30/28/53/569302853.db2.gz GETYBTIFBHWCCH-DHRITJCHSA-N 0 0 432.871 3.824 50 30 IHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000002438872 569303983 /nfs/dbraw/zinc/30/39/83/569303983.db2.gz XRPXNBZIULILJP-VULFUBBASA-N 0 0 428.496 3.817 50 30 IHEARN CC1([C@@H]2CC[C@H]3[C@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@@H]4[C@H](O)C[C@]23C)OCCO6)OCCO1 ZINC000012660895 569304797 /nfs/dbraw/zinc/30/47/97/569304797.db2.gz NAEYIXYMDLDGKL-USJVNZKJSA-N 0 0 449.588 3.562 50 30 biogenic IHEARN CCC[C@H]1CN(C(=O)CCc2ccc(C#N)cc2)CCN1C(=O)CCc1ccc(C#N)cc1 ZINC000079056200 569323643 /nfs/dbraw/zinc/32/36/43/569323643.db2.gz OCWUXPNRDPOQJU-VWLOTQADSA-N 0 0 442.563 3.835 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C3CC3)n1C[C@@H]1CCCO1)CCCC2 ZINC000019639055 569324884 /nfs/dbraw/zinc/32/48/84/569324884.db2.gz QVTLEJXBJYBBMG-AWEZNQCLSA-N 0 0 443.598 3.877 50 30 IHEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(/C=N/CCO)c4ccccc4C3c3ccccc32)cc1 ZINC000019938702 569332144 /nfs/dbraw/zinc/33/21/44/569332144.db2.gz PXYJASOTVKPJHJ-BYUKUOIJSA-N 0 0 436.511 3.609 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000020082525 569333846 /nfs/dbraw/zinc/33/38/46/569333846.db2.gz YFSKVUYXKBWBGI-LJQANCHMSA-N 0 0 446.956 3.702 50 30 IHEARN COc1ccc(CNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 ZINC000020101031 569333943 /nfs/dbraw/zinc/33/39/43/569333943.db2.gz SXYYSYWGTBOLKS-UHFFFAOYSA-N 0 0 435.534 3.553 50 30 IHEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1C1CCCCC1 ZINC000002725947 569418559 /nfs/dbraw/zinc/41/85/59/569418559.db2.gz DUVIGZCJRCNRHJ-UHFFFAOYSA-N 0 0 445.614 3.892 50 30 IHEARN Cc1ccc(C)c(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000254742458 569430266 /nfs/dbraw/zinc/43/02/66/569430266.db2.gz BSEOCCWJVPWPQN-UHFFFAOYSA-N 0 0 436.903 3.600 50 30 IHEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCN(c3ccccc3O)CC2)c1C#N ZINC000058172513 569449588 /nfs/dbraw/zinc/44/95/88/569449588.db2.gz AMSDUBOKCPDUJA-UHFFFAOYSA-N 0 0 449.580 3.553 50 30 IHEARN C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(Cl)cc1 ZINC000003408209 569449976 /nfs/dbraw/zinc/44/99/76/569449976.db2.gz LXJQDUYGZPBXQL-UHFFFAOYSA-N 0 0 439.928 3.862 50 30 IHEARN C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000031818900 569458048 /nfs/dbraw/zinc/45/80/48/569458048.db2.gz DRXKLHPMDRVYDH-QHCPKHFHSA-N 0 0 432.524 3.740 50 30 IHEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2O)nc2sc3c(c2c1=O)CCC3 ZINC000008704582 569470261 /nfs/dbraw/zinc/47/02/61/569470261.db2.gz PCZKZYGWVWOSIM-UHFFFAOYSA-N 0 0 427.551 3.959 50 30 IHEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccccc1C#N)CC2 ZINC000008771096 569475146 /nfs/dbraw/zinc/47/51/46/569475146.db2.gz GNDMONFRAYOHEN-QFIPXVFZSA-N 0 0 440.546 3.973 50 30 IHEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008951476 569489839 /nfs/dbraw/zinc/48/98/39/569489839.db2.gz OYCSEQGQRVDIAL-PZUDMAOCSA-N 0 0 446.514 3.685 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009070582 569500115 /nfs/dbraw/zinc/50/01/15/569500115.db2.gz YAFIXOHEFZYUAX-QFIPXVFZSA-N 0 0 431.492 3.950 50 30 IHEARN CC1(C)CC(=O)C(=CN[C@@H]2[C@@H](c3ccccc3)Nc3ncnn3[C@H]2c2ccccc2)C(=O)C1 ZINC000245276907 569502062 /nfs/dbraw/zinc/50/20/62/569502062.db2.gz ZKVGZJGFVDAIGY-SMIHKQSGSA-N 0 0 441.535 3.835 50 30 IHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OC)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171441 569509423 /nfs/dbraw/zinc/50/94/23/569509423.db2.gz FXUDXOIVXYGYBI-UHFFFAOYSA-N 0 0 430.526 3.742 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000009187407 569510336 /nfs/dbraw/zinc/51/03/36/569510336.db2.gz ISLHRHZWFSGYIO-MMCXBBQTSA-N 0 0 448.997 3.964 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000009187847 569510466 /nfs/dbraw/zinc/51/04/66/569510466.db2.gz CZDYLJDXGCWRDW-XCJAOTHZSA-N 0 0 434.970 3.574 50 30 IHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)c1C#N ZINC000009198846 569511092 /nfs/dbraw/zinc/51/10/92/569511092.db2.gz SHKHRFRMKPWMAJ-AWEZNQCLSA-N 0 0 444.948 3.811 50 30 IHEARN COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)nc2c1 ZINC000009198817 569511129 /nfs/dbraw/zinc/51/11/29/569511129.db2.gz FTMGPZZLDQMXLV-INIZCTEOSA-N 0 0 439.541 3.771 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(F)cc1 ZINC000009222242 569512687 /nfs/dbraw/zinc/51/26/87/569512687.db2.gz VBSAWWXYFJEAPK-SGWCAAJKSA-N 0 0 429.455 3.510 50 30 IHEARN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OCC#N ZINC000009296478 569520447 /nfs/dbraw/zinc/52/04/47/569520447.db2.gz SZSCCLVWCZNSNY-PCLIKHOPSA-N 0 0 444.499 3.572 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354318 569525002 /nfs/dbraw/zinc/52/50/02/569525002.db2.gz OWWZMYDFKQCXJP-WAIKUNEKSA-N 0 0 449.503 3.800 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000009428151 569533516 /nfs/dbraw/zinc/53/35/16/569533516.db2.gz QTIFNOMQSVWRPI-LJQANCHMSA-N 0 0 449.375 3.875 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1[N+](=O)[O-])sc1c2CCC1 ZINC000009438639 569534943 /nfs/dbraw/zinc/53/49/43/569534943.db2.gz FJOCBVYUDQBXOG-UHFFFAOYSA-N 0 0 442.522 3.772 50 30 IHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CCCCC1 ZINC000009446685 569535971 /nfs/dbraw/zinc/53/59/71/569535971.db2.gz YWZBRPZTAXFMNF-NGSWGXEISA-N 0 0 430.954 3.661 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009463027 569537381 /nfs/dbraw/zinc/53/73/81/569537381.db2.gz RGLNRRFMBTWJQN-OAQYLSRUSA-N 0 0 435.407 3.968 50 30 IHEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)n[nH]1 ZINC000009509765 569542609 /nfs/dbraw/zinc/54/26/09/569542609.db2.gz LURMZMLYPDOYRU-UHFFFAOYSA-N 0 0 444.860 3.644 50 30 IHEARN C=CCN(CC(=O)N[C@@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000009738647 569564897 /nfs/dbraw/zinc/56/48/97/569564897.db2.gz QOOXKWDLCFBMHR-SFHVURJKSA-N 0 0 438.549 3.903 50 30 IHEARN N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nc1N ZINC000009949859 569574308 /nfs/dbraw/zinc/57/43/08/569574308.db2.gz GLMRAFNRYOVOOP-CYBMUJFWSA-N 0 0 426.552 3.523 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2C1 ZINC000010186807 569578464 /nfs/dbraw/zinc/57/84/64/569578464.db2.gz POPQPJYKSKPHOD-CYBMUJFWSA-N 0 0 449.623 3.845 50 30 IHEARN Cc1ccc(N2C(=O)N[C@@H](c3ccc(C#N)cc3)C(C(=O)N3CCOCC3)=C2C)c(C)c1 ZINC000014093522 132356058 /nfs/dbraw/zinc/35/60/58/132356058.db2.gz SWTVWYYAHKWWDM-QHCPKHFHSA-N 0 0 430.508 3.579 50 30 IHEARN C#CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC ZINC000036208305 518306330 /nfs/dbraw/zinc/30/63/30/518306330.db2.gz WKOYTEUUYXABAG-NRFANRHFSA-N 0 0 437.540 3.794 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1 ZINC000046016976 518328467 /nfs/dbraw/zinc/32/84/67/518328467.db2.gz LGCJDAPSVQZASO-FQEVSTJZSA-N 0 0 445.544 3.867 50 30 IHEARN C=C(C)C(=O)OCCOc1ccc(/C=N\N=c2/sc3ccccc3n2C)cc1OC ZINC000004774168 518587583 /nfs/dbraw/zinc/58/75/83/518587583.db2.gz RNPYQIUMSQHJTO-BLVMGTRKSA-N 0 0 425.510 3.681 50 30 IHEARN CC(C)(C)C1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)[C@@H](O)c2ccccc2)N1 ZINC000012381346 518600004 /nfs/dbraw/zinc/60/00/04/518600004.db2.gz BTVWJUMBRVINOZ-SWLSCSKDSA-N 0 0 444.347 3.876 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccncc4)cc3)c(=O)c2c1 ZINC000020722582 518617609 /nfs/dbraw/zinc/61/76/09/518617609.db2.gz SBIRBISIXWFBSW-UHFFFAOYSA-N 0 0 440.503 3.974 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCc4ccncc4)c3)c(=O)c2c1 ZINC000020723054 518617978 /nfs/dbraw/zinc/61/79/78/518617978.db2.gz IAQZEWKCXSCKBW-UHFFFAOYSA-N 0 0 440.503 3.974 50 30 IHEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 ZINC000002622674 518624811 /nfs/dbraw/zinc/62/48/11/518624811.db2.gz HBTOYNLTBSWHKA-UHFFFAOYSA-N 0 0 448.614 3.749 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)NC(C)(C)C ZINC000036031946 518793511 /nfs/dbraw/zinc/79/35/11/518793511.db2.gz YJHODOWPFGLWEZ-UHFFFAOYSA-N 0 0 430.574 3.539 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=O)NCC ZINC000036042875 518793534 /nfs/dbraw/zinc/79/35/34/518793534.db2.gz NEKAGADXJXGYDE-UHFFFAOYSA-N 0 0 438.981 3.809 50 30 IHEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21 ZINC000032070746 518848526 /nfs/dbraw/zinc/84/85/26/518848526.db2.gz FJCGHNDTIBKCMB-XMMPIXPASA-N 0 0 441.516 3.951 50 30 IHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OC)c(F)c3)cc2OCC(C)(C)C1=O ZINC000009166963 518876098 /nfs/dbraw/zinc/87/60/98/518876098.db2.gz QYIKCVGTRUWUGL-UHFFFAOYSA-N 0 0 434.489 3.573 50 30 IHEARN C=CCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc3c(c1)OCO3)CC2 ZINC000009633207 518893511 /nfs/dbraw/zinc/89/35/11/518893511.db2.gz JUKNEPYHUASMDX-SFQUDFHCSA-N 0 0 442.471 3.909 50 30 IHEARN C=CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)OC)o2)C(=O)C[C@H]1c1cccc(F)c1 ZINC000037576651 518968997 /nfs/dbraw/zinc/96/89/97/518968997.db2.gz SORHYBWXYHKPGS-SFHVURJKSA-N 0 0 427.428 3.725 50 30 IHEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009519103 519156967 /nfs/dbraw/zinc/15/69/67/519156967.db2.gz WUHAUBZGDCIHCA-KRWDZBQOSA-N 0 0 443.507 3.663 50 30 IHEARN C=CCn1c(C(=O)N[C@H]2CCCc3ccccc32)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561478 519167883 /nfs/dbraw/zinc/16/78/83/519167883.db2.gz ASAICSDUVUITHO-NRFANRHFSA-N 0 0 437.565 3.885 50 30 IHEARN C=CCn1c(CN(Cc2ccco2)C(=O)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031145 519181023 /nfs/dbraw/zinc/18/10/23/519181023.db2.gz ORGYXTGFNADMEZ-UHFFFAOYSA-N 0 0 439.537 3.575 50 30 IHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)n[nH]c1=S ZINC000012823862 519193329 /nfs/dbraw/zinc/19/33/29/519193329.db2.gz BDPDPCFGAGVMRO-UHFFFAOYSA-N 0 0 436.906 3.988 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1cccnc1 ZINC000020829944 519227040 /nfs/dbraw/zinc/22/70/40/519227040.db2.gz AFOVAWSJOBMRPD-UHFFFAOYSA-N 0 0 438.538 3.875 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(F)cc2F)c1C ZINC000064813838 519268544 /nfs/dbraw/zinc/26/85/44/519268544.db2.gz JYAXURCXQDFZPW-UHFFFAOYSA-N 0 0 449.461 3.820 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 ZINC000095396975 519778479 /nfs/dbraw/zinc/77/84/79/519778479.db2.gz ZLQZCSSECIDVGZ-QFIPXVFZSA-N 0 0 446.507 3.734 50 30 IHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O ZINC000097954134 520072432 /nfs/dbraw/zinc/07/24/32/520072432.db2.gz SADNFFHDMZKFAZ-KRWDZBQOSA-N 0 0 439.560 3.664 50 30 IHEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)c3ccc(F)cc3)C2=O)cc1 ZINC000100069549 520385559 /nfs/dbraw/zinc/38/55/59/520385559.db2.gz HFUPZQXOPQERLR-RUDKWAFVSA-N 0 0 442.516 3.928 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 ZINC000020029031 520501291 /nfs/dbraw/zinc/50/12/91/520501291.db2.gz KJGLYLYLQUUUHQ-HIIUDZQISA-N 0 0 435.879 3.655 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccccc1 ZINC000035354256 520504804 /nfs/dbraw/zinc/50/48/04/520504804.db2.gz ZALRXOAEEJKRDT-MTNREXPMSA-N 0 0 449.503 3.994 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccccc2O)C1=O ZINC000036301293 520535415 /nfs/dbraw/zinc/53/54/15/520535415.db2.gz HVAGHLPCNBSFQU-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036258370 520537377 /nfs/dbraw/zinc/53/73/77/520537377.db2.gz SPLIYDYUYYHJAV-VCHYOVAHSA-N 0 0 427.478 3.953 50 30 IHEARN CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004764448 521579398 /nfs/dbraw/zinc/57/93/98/521579398.db2.gz FJJFLTUHASQRSS-ONTRVFCTSA-N 0 0 441.524 3.650 50 30 IHEARN COc1cc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C2C(=O)CCCC2=N3)cc(OC)c1OC ZINC000012377950 521905618 /nfs/dbraw/zinc/90/56/18/521905618.db2.gz VGMRHCFGHNQMPZ-NRFANRHFSA-N 0 0 448.479 3.699 50 30 IHEARN COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2cccc(F)c2F)c1 ZINC000082087985 522138830 /nfs/dbraw/zinc/13/88/30/522138830.db2.gz WGLPYOQRGZXJTA-FQEVSTJZSA-N 0 0 442.422 3.676 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000000718057 522882251 /nfs/dbraw/zinc/88/22/51/522882251.db2.gz ULNYXWPHIJJYHQ-LHSJRXKWSA-N 0 0 425.506 3.997 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000036257604 522894916 /nfs/dbraw/zinc/89/49/16/522894916.db2.gz XKWZYBURLVFXJV-VCHYOVAHSA-N 0 0 443.477 3.572 50 30 IHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(C(C)=O)cc4)CC3=O)n2)cc1OC ZINC000013688001 523162936 /nfs/dbraw/zinc/16/29/36/523162936.db2.gz AFGJJSUXSDNDCP-UHFFFAOYSA-N 0 0 435.505 3.747 50 30 IHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1OC ZINC000013624989 523453214 /nfs/dbraw/zinc/45/32/14/523453214.db2.gz PVJGTASRFFAXCV-KIBLKLHPSA-N 0 0 436.516 3.920 50 30 IHEARN COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000013074098 523925688 /nfs/dbraw/zinc/92/56/88/523925688.db2.gz AMYSJRKDVIBWTM-UHFFFAOYSA-N 0 0 429.542 3.517 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000001461142 524008029 /nfs/dbraw/zinc/00/80/29/524008029.db2.gz BPOSQZXVLJVTMY-QWUQOBSTSA-N 0 0 441.524 3.650 50 30 IHEARN COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2F)n1C ZINC000013108778 524289730 /nfs/dbraw/zinc/28/97/30/524289730.db2.gz GOVHEIXFCIXXKU-UHFFFAOYSA-N 0 0 425.489 3.669 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000013692622 524296223 /nfs/dbraw/zinc/29/62/23/524296223.db2.gz VMOBSXBXDROQMI-OAQYLSRUSA-N 0 0 435.455 3.699 50 30 IHEARN COc1ccccc1C=CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000036372498 524313664 /nfs/dbraw/zinc/31/36/64/524313664.db2.gz OCFPLDNHAULRMM-BUHFOSPRSA-N 0 0 427.526 3.598 50 30 IHEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)c(=O)c1C#N ZINC000021354540 524511204 /nfs/dbraw/zinc/51/12/04/524511204.db2.gz PFPVUONWAPUOGA-UHFFFAOYSA-N 0 0 448.910 3.559 50 30 IHEARN Cc1ccc(Cl)c(OCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000012998986 524712172 /nfs/dbraw/zinc/71/21/72/524712172.db2.gz IYHQGAWSPWCQRL-UHFFFAOYSA-N 0 0 449.960 3.917 50 30 IHEARN Cc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(CCC(C)C)c1=O ZINC000034694333 525026652 /nfs/dbraw/zinc/02/66/52/525026652.db2.gz FBLUJHJDNNSWCZ-UHFFFAOYSA-N 0 0 427.508 3.623 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3ccc4c(c3)OCCO4)C2)cc1 ZINC000012390307 525234213 /nfs/dbraw/zinc/23/42/13/525234213.db2.gz CUHMFPRHYAFOJY-NYHFZMIOSA-N 0 0 446.463 3.829 50 30 IHEARN COc1ccc([C@@H]2c3c4nc(-c5cccnc5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000009216246 525279130 /nfs/dbraw/zinc/27/91/30/525279130.db2.gz LPGUYRMZMUMNSZ-FQEVSTJZSA-N 0 0 443.463 3.591 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102873208 525382890 /nfs/dbraw/zinc/38/28/90/525382890.db2.gz IWCPHKJAEMSZSJ-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN Cc1ccc(-c2cc(/C=C/c3cn(C)c(=O)n(C)c3=O)c(C#N)c3nc4ccccc4n32)cc1 ZINC000012556811 525717199 /nfs/dbraw/zinc/71/71/99/525717199.db2.gz FVICCZLJBOZXAU-OUKQBFOZSA-N 0 0 447.498 3.902 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)c1 ZINC000012418756 525763502 /nfs/dbraw/zinc/76/35/02/525763502.db2.gz MTMXXIJDHNAUHI-MDZDMXLPSA-N 0 0 432.455 3.827 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000013110780 525786226 /nfs/dbraw/zinc/78/62/26/525786226.db2.gz WNCVUAABIVHNGP-JOCHJYFZSA-N 0 0 446.459 3.890 50 30 IHEARN Cc1c(NC(=S)NN=Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013635993 525865140 /nfs/dbraw/zinc/86/51/40/525865140.db2.gz KFBJYWNXLRBSEV-CIAFOILYSA-N 0 0 444.358 3.567 50 30 IHEARN C[C@@H](c1nc2ccccc2s1)N1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1 ZINC000022802891 526175414 /nfs/dbraw/zinc/17/54/14/526175414.db2.gz QEXQNUFINYIHRL-IBGZPJMESA-N 0 0 433.581 3.922 50 30 IHEARN Oc1ccccc1CN=Nc1nc(Nc2ccc3ccccc3c2)nc(N2CCOCC2)n1 ZINC000008427573 526369515 /nfs/dbraw/zinc/36/95/15/526369515.db2.gz UYLJEXJNQGNPLB-PCLIKHOPSA-N 0 0 441.495 3.757 50 30 IHEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S2)CC1 ZINC000019893017 526459740 /nfs/dbraw/zinc/45/97/40/526459740.db2.gz ICOVFNSYZITRQE-XLNRJJMWSA-N 0 0 432.549 3.767 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(OC(C)C)c1 ZINC000102379295 526483283 /nfs/dbraw/zinc/48/32/83/526483283.db2.gz VMRSRMYPNVEGLJ-HOGKFDNTSA-N 0 0 446.507 3.831 50 30 IHEARN N#Cc1c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cn2ccccc12 ZINC000032871587 526518929 /nfs/dbraw/zinc/51/89/29/526518929.db2.gz FROWLAPABFVOTQ-UHFFFAOYSA-N 0 0 449.363 3.624 50 30 IHEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C#N)c1-c1cccs1 ZINC000020506454 526528166 /nfs/dbraw/zinc/52/81/66/526528166.db2.gz QPJIGGSFSSAZEP-UHFFFAOYSA-N 0 0 436.478 3.775 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)cc1 ZINC000022792389 526616165 /nfs/dbraw/zinc/61/61/65/526616165.db2.gz AFKQOIZVXDPSFN-UHFFFAOYSA-N 0 0 446.551 3.746 50 30 IHEARN Cc1oc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C#N)c1C ZINC000012816602 526776713 /nfs/dbraw/zinc/77/67/13/526776713.db2.gz ZVYILVYYKLBPER-UHFFFAOYSA-N 0 0 442.825 3.949 50 30 IHEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000100634036 527024660 /nfs/dbraw/zinc/02/46/60/527024660.db2.gz YCGYTXQRTNHZGD-HNNXBMFYSA-N 0 0 440.286 3.556 50 30 IHEARN O=S(=O)(/N=C(\c1ccccc1)N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000012494475 527161415 /nfs/dbraw/zinc/16/14/15/527161415.db2.gz HBFPSNQFFJRZHA-SHHOIMCASA-N 0 0 437.540 3.779 50 30 IHEARN Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccccc1SCCC#N ZINC000095953495 527199700 /nfs/dbraw/zinc/19/97/00/527199700.db2.gz PXIOOHNCPOKINH-UHFFFAOYSA-N 0 0 434.447 3.947 50 30 IHEARN O=[N+]([O-])c1cc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)ccc1Cl ZINC000021085855 527325117 /nfs/dbraw/zinc/32/51/17/527325117.db2.gz DNEPJOGWPFLSSV-AUEPDCJTSA-N 0 0 446.826 3.720 50 30 IHEARN O=C(COc1ccc(Cl)cc1Cl)Nc1ncn(CC(=O)N2CCCCCC2)n1 ZINC000058331327 527396990 /nfs/dbraw/zinc/39/69/90/527396990.db2.gz JGQONGBWGOFSMC-UHFFFAOYSA-N 0 0 426.304 3.655 50 30 IHEARN O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)NC1CCCC1 ZINC000056949820 527478617 /nfs/dbraw/zinc/47/86/17/527478617.db2.gz QDUGRFWHEYHZAS-UHFFFAOYSA-N 0 0 445.947 3.893 50 30 IHEARN O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc2c(c1)OCO2 ZINC000020767303 527587810 /nfs/dbraw/zinc/58/78/10/527587810.db2.gz MOACNYJLADSXLJ-UHFFFAOYSA-N 0 0 430.892 3.563 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc2c(c1)OCCO2 ZINC000032972574 527627947 /nfs/dbraw/zinc/62/79/47/527627947.db2.gz JLCOVRITJSPNLY-UHFFFAOYSA-N 0 0 447.539 3.823 50 30 IHEARN O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000058357799 527637172 /nfs/dbraw/zinc/63/71/72/527637172.db2.gz JCMLBHHKAKOQAN-JXMROGBWSA-N 0 0 435.398 3.719 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CCCCC1 ZINC000008972004 527662764 /nfs/dbraw/zinc/66/27/64/527662764.db2.gz KIJSHVRHPDZGED-WFJJUKAGSA-N 0 0 426.991 3.517 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000000626255 555512916 /nfs/dbraw/zinc/51/29/16/555512916.db2.gz NGEIFOVGVAGVAM-FQEVSTJZSA-N 0 0 429.513 3.880 50 30 IHEARN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1 ZINC000000659827 555526339 /nfs/dbraw/zinc/52/63/39/555526339.db2.gz MKDRPHBYQGZCFL-UHFFFAOYSA-N 0 0 449.532 3.985 50 30 IHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)c1 ZINC000000702428 555543357 /nfs/dbraw/zinc/54/33/57/555543357.db2.gz AEKFRQDWMXDLMJ-QFIPXVFZSA-N 0 0 430.460 3.964 50 30 IHEARN COc1ccc(/C=N/n2c(=O)c3ccccc3nc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000000726815 555551636 /nfs/dbraw/zinc/55/16/36/555551636.db2.gz HSKFFLRWLSKVGL-CVKSISIWSA-N 0 0 445.475 3.980 50 30 IHEARN COC(=O)c1ccc([C@H]2C(C(=O)OC(C)(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000808927 555560227 /nfs/dbraw/zinc/56/02/27/555560227.db2.gz HJIIOBASMSTLIN-QGZVFWFLSA-N 0 0 427.497 3.742 50 30 IHEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000000959786 555590913 /nfs/dbraw/zinc/59/09/13/555590913.db2.gz SHQYVQDBKJLVSX-INIZCTEOSA-N 0 0 427.526 3.710 50 30 IHEARN COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002227991 555759826 /nfs/dbraw/zinc/75/98/26/555759826.db2.gz BOTOINWJNYGGCQ-HXUWFJFHSA-N 0 0 429.524 3.595 50 30 IHEARN CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1 ZINC000002543016 555786775 /nfs/dbraw/zinc/78/67/75/555786775.db2.gz CUVKIZZQWYSGDL-SRZZPIQSSA-N 0 0 436.331 3.624 50 30 IHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 ZINC000002896407 555860166 /nfs/dbraw/zinc/86/01/66/555860166.db2.gz VLVVVZGDGDEZFC-SFHVURJKSA-N 0 0 448.313 3.860 50 30 IHEARN C#CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000002986001 555873974 /nfs/dbraw/zinc/87/39/74/555873974.db2.gz ITUWZKPBGRSQET-UHFFFAOYSA-N 0 0 444.224 3.774 50 30 IHEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000006232501 556081198 /nfs/dbraw/zinc/08/11/98/556081198.db2.gz XYJGNRXZZMAXEL-MRXNPFEDSA-N 0 0 439.430 3.822 50 30 IHEARN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1 ZINC000006445653 556088275 /nfs/dbraw/zinc/08/82/75/556088275.db2.gz GWGFYCKGKCYBOU-INIZCTEOSA-N 0 0 436.689 3.673 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000006784146 556103887 /nfs/dbraw/zinc/10/38/87/556103887.db2.gz FWFHVRROXUHREZ-NRFANRHFSA-N 0 0 425.481 3.709 50 30 IHEARN CN(C)c1nc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1 ZINC000006878721 556108153 /nfs/dbraw/zinc/10/81/53/556108153.db2.gz XPOIPIVHRYJHLA-UFFVCSGVSA-N 0 0 430.831 3.828 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000008438685 556174652 /nfs/dbraw/zinc/17/46/52/556174652.db2.gz CFQMKTGZVPSIPQ-GOSISDBHSA-N 0 0 436.291 3.581 50 30 IHEARN CCOC1(OCC)[C@H](/C=C\c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC ZINC000008445513 556179913 /nfs/dbraw/zinc/17/99/13/556179913.db2.gz CNNIWWDRCRKZFB-KWRJMZDGSA-N 0 0 429.473 3.810 50 30 IHEARN CC(C)C(=O)Nc1nc(CC(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cs1 ZINC000097403368 556186288 /nfs/dbraw/zinc/18/62/88/556186288.db2.gz VAKMHLGAJAVQFL-UHFFFAOYSA-N 0 0 425.539 3.838 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009450637 556292859 /nfs/dbraw/zinc/29/28/59/556292859.db2.gz ACJHDSRBMKRDNF-YCRPNKLZSA-N 0 0 432.480 3.720 50 30 IHEARN C=CCn1c(SCCn2c(=O)oc3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000032777095 556327977 /nfs/dbraw/zinc/32/79/77/556327977.db2.gz NOADHPGHNTXNPJ-IBGZPJMESA-N 0 0 436.493 3.677 50 30 IHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1OC ZINC000011565522 556342007 /nfs/dbraw/zinc/34/20/07/556342007.db2.gz GZMYAUDXSIUYHY-RYFGYPJOSA-N 0 0 448.342 3.631 50 30 IHEARN O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000015686574 556543216 /nfs/dbraw/zinc/54/32/16/556543216.db2.gz RZZISGSORAAQFU-OAHLLOKOSA-N 0 0 435.299 3.853 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F ZINC000033834245 556568453 /nfs/dbraw/zinc/56/84/53/556568453.db2.gz KDXHMEZVUDMKTE-NGVQZCTJSA-N 0 0 429.488 3.780 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000015952671 556569101 /nfs/dbraw/zinc/56/91/01/556569101.db2.gz OEZWAYHNCIMUPY-QFIPXVFZSA-N 0 0 446.459 3.890 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 ZINC000015961977 556569353 /nfs/dbraw/zinc/56/93/53/556569353.db2.gz LKHLGOWMYMBTMJ-OAQYLSRUSA-N 0 0 433.464 3.710 50 30 IHEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1c(C)nn(C)c1C ZINC000032972432 556590554 /nfs/dbraw/zinc/59/05/54/556590554.db2.gz VOEXTFLJZAENCM-UHFFFAOYSA-N 0 0 449.511 3.562 50 30 IHEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OC)cc1)NCc1c(C)nn(C)c1C ZINC000032972729 556591451 /nfs/dbraw/zinc/59/14/51/556591451.db2.gz FAGJUFKSTUFBCW-UHFFFAOYSA-N 0 0 435.528 3.842 50 30 IHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)cc1)Nc1ccc2c(c1)OCCO2 ZINC000032972703 556591469 /nfs/dbraw/zinc/59/14/69/556591469.db2.gz WELGEKINLRARLE-UHFFFAOYSA-N 0 0 433.512 3.515 50 30 IHEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033697386 556622306 /nfs/dbraw/zinc/62/23/06/556622306.db2.gz WDGPKBANZWELSM-LJQANCHMSA-N 0 0 436.537 3.628 50 30 IHEARN COc1cccc(N2C(=O)C[C@H](SC(=N)NN=C(C)c3ccc(Cl)cc3)C2=O)c1 ZINC000016675672 556622363 /nfs/dbraw/zinc/62/23/63/556622363.db2.gz LBIDRCBMXSDQFK-FZJZADEZSA-N 0 0 430.917 3.662 50 30 IHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000016737192 556633908 /nfs/dbraw/zinc/63/39/08/556633908.db2.gz VBGSMGVWGFZEBV-QFIPXVFZSA-N 0 0 437.492 3.611 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 ZINC000033788935 556635125 /nfs/dbraw/zinc/63/51/25/556635125.db2.gz JREPAFSIEMZBJQ-UHFFFAOYSA-N 0 0 443.484 3.852 50 30 IHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1cccc(Br)c1 ZINC000100703302 556654060 /nfs/dbraw/zinc/65/40/60/556654060.db2.gz VOQOLHYTONAFEP-QOCHGBHMSA-N 0 0 428.311 3.798 50 30 IHEARN C=CCOC(=O)COc1ccc2c(c1)oc(=O)cc2-c1cc2cccc(OC)c2oc1=O ZINC000011866231 556666264 /nfs/dbraw/zinc/66/62/64/556666264.db2.gz DPIMHHOKIRLCFQ-UHFFFAOYSA-N 0 0 434.400 3.683 50 30 biogenic IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011913812 556672600 /nfs/dbraw/zinc/67/26/00/556672600.db2.gz XWRRDZVZRWMSDY-VQIMIIECSA-N 0 0 445.562 3.637 50 30 IHEARN Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000018022610 556681550 /nfs/dbraw/zinc/68/15/50/556681550.db2.gz XFQSHZXLYZCSFS-GHVJWSGMSA-N 0 0 442.562 3.760 50 30 IHEARN N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000072034850 556695582 /nfs/dbraw/zinc/69/55/82/556695582.db2.gz DTRJXRGDAGZHSW-GOSISDBHSA-N 0 0 433.508 3.923 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c(OC)c1 ZINC000013724877 556719280 /nfs/dbraw/zinc/71/92/80/556719280.db2.gz IYKPUJHPQQLMOZ-JOCHJYFZSA-N 0 0 447.491 3.569 50 30 IHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000002616393 556800337 /nfs/dbraw/zinc/80/03/37/556800337.db2.gz VIKKVINXJVUAOP-HSZRJFAPSA-N 0 0 449.536 3.810 50 30 IHEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC3CCCCCC3)cc2)c(=O)c1=O ZINC000033106798 556859445 /nfs/dbraw/zinc/85/94/45/556859445.db2.gz LMAIGSBQRQQTMQ-UHFFFAOYSA-N 0 0 431.536 3.850 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000019805273 556918026 /nfs/dbraw/zinc/91/80/26/556918026.db2.gz VXMVFCSTOHVOMA-HXUWFJFHSA-N 0 0 444.484 3.779 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O ZINC000011270060 557015180 /nfs/dbraw/zinc/01/51/80/557015180.db2.gz GEVZTTIQNSKYDX-LBPRGKRZSA-N 0 0 428.539 3.722 50 30 IHEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)cc(OC)c1OC ZINC000046126420 557038241 /nfs/dbraw/zinc/03/82/41/557038241.db2.gz VFRCCXPCDBPGMU-UHFFFAOYSA-N 0 0 438.459 3.645 50 30 IHEARN CC(C)c1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCN2CCOCC2)cc1 ZINC000046134239 557040900 /nfs/dbraw/zinc/04/09/00/557040900.db2.gz GDGNQEQEZIBFLC-UHFFFAOYSA-N 0 0 430.499 3.618 50 30 IHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cc1 ZINC000046132514 557042295 /nfs/dbraw/zinc/04/22/95/557042295.db2.gz YESNZZCHFYOTER-KRWDZBQOSA-N 0 0 449.429 3.854 50 30 IHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)c1 ZINC000046132770 557042544 /nfs/dbraw/zinc/04/25/44/557042544.db2.gz GANLRNQPVCQYJO-GOSISDBHSA-N 0 0 432.318 3.835 50 30 IHEARN C=CCN1c2ccc(C(=O)NCc3ccccc3OC)cc2-c2ccccc2S1(=O)=O ZINC000033271912 557050368 /nfs/dbraw/zinc/05/03/68/557050368.db2.gz YMXBKDAITYYQRJ-UHFFFAOYSA-N 0 0 434.517 3.987 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008440608 557099055 /nfs/dbraw/zinc/09/90/55/557099055.db2.gz QOZUOIKSJSOXNV-QFIPXVFZSA-N 0 0 437.492 3.875 50 30 IHEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S2)CC1 ZINC000033347652 557123050 /nfs/dbraw/zinc/12/30/50/557123050.db2.gz ICOVFNSYZITRQE-OQKWZONESA-N 0 0 432.549 3.767 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2F)cc1C ZINC000024116221 557137569 /nfs/dbraw/zinc/13/75/69/557137569.db2.gz TWCDIBIAXFFIMR-JOCHJYFZSA-N 0 0 438.499 3.839 50 30 IHEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000016247797 557147973 /nfs/dbraw/zinc/14/79/73/557147973.db2.gz KCOHMOMHJWABRB-MHWRWJLKSA-N 0 0 438.534 3.595 50 30 IHEARN C#C[C@@](C)(CC)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O ZINC000000720866 557151502 /nfs/dbraw/zinc/15/15/02/557151502.db2.gz LFMCBPHWKPJWDD-INIZCTEOSA-N 0 0 427.092 3.850 50 30 IHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cc(-c3ccc(Cl)cc3)[nH]n1)CCC2 ZINC000011493521 557153525 /nfs/dbraw/zinc/15/35/25/557153525.db2.gz RYJFJLOPDCXJTN-UHFFFAOYSA-N 0 0 426.885 3.947 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290037 557183577 /nfs/dbraw/zinc/18/35/77/557183577.db2.gz VBHRRVIDJHFGDC-UHFFFAOYSA-N 0 0 439.493 3.852 50 30 IHEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2c(c1)NC(=O)CO2 ZINC000218258071 557185422 /nfs/dbraw/zinc/18/54/22/557185422.db2.gz MMUHZZBHGMAVPL-UHFFFAOYSA-N 0 0 438.896 3.511 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100914876 557200353 /nfs/dbraw/zinc/20/03/53/557200353.db2.gz IEEUZSVOEVZJAU-HKBOAZHASA-N 0 0 448.450 3.823 50 30 IHEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1cccc(Cl)c1Cl ZINC000018200337 557249025 /nfs/dbraw/zinc/24/90/25/557249025.db2.gz BPVNKCUTJWIAMG-BJOHPYRUSA-N 0 0 444.274 3.921 50 30 IHEARN C=C(C)COC(=O)c1cccc(S(=O)(=O)N(C)c2cc(Cl)c(OC)cc2OC)c1 ZINC000018273033 557254972 /nfs/dbraw/zinc/25/49/72/557254972.db2.gz JJGVFQJYZIVCIN-UHFFFAOYSA-N 0 0 439.917 3.915 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccc(OC)c1OC ZINC000101284451 557267654 /nfs/dbraw/zinc/26/76/54/557267654.db2.gz ITZJIOCVPVVIGE-IBGZPJMESA-N 0 0 429.521 3.883 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101301047 557271202 /nfs/dbraw/zinc/27/12/02/557271202.db2.gz CZDYLJDXGCWRDW-QNWGQDPCSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317339 557272842 /nfs/dbraw/zinc/27/28/42/557272842.db2.gz SMDMXUJVZPSMEZ-LNQCCUSDSA-N 0 0 434.970 3.574 50 30 IHEARN CCc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000032838782 557316755 /nfs/dbraw/zinc/31/67/55/557316755.db2.gz IYDCVVQGMVHEQP-UHFFFAOYSA-N 0 0 429.542 3.517 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102369166 557318762 /nfs/dbraw/zinc/31/87/62/557318762.db2.gz SLNLUMDFTOGTJL-MOBKVPTQSA-N 0 0 429.476 3.886 50 30 IHEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972944 557319725 /nfs/dbraw/zinc/31/97/25/557319725.db2.gz JLTSADONPYBBJH-UHFFFAOYSA-N 0 0 449.511 3.737 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102433806 557322645 /nfs/dbraw/zinc/32/26/45/557322645.db2.gz XHMPZZNLOLVZPZ-HOGKFDNTSA-N 0 0 439.508 3.861 50 30 IHEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)COc2ccc(C#N)cc2OC)cc1 ZINC000024973475 557340034 /nfs/dbraw/zinc/34/00/34/557340034.db2.gz WQRMZIAMVHYXOV-UHFFFAOYSA-N 0 0 430.464 3.872 50 30 IHEARN COC(=O)CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)C[C@@H](c2ccccc2)CC1=O ZINC000100168953 557340551 /nfs/dbraw/zinc/34/05/51/557340551.db2.gz AIDVCDDXAQKAGS-GOSISDBHSA-N 0 0 445.519 3.618 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)c1 ZINC000102553066 557358536 /nfs/dbraw/zinc/35/85/36/557358536.db2.gz DKOUJTYWEQWMNS-MRJHHRETSA-N 0 0 446.459 3.734 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000102558013 557358805 /nfs/dbraw/zinc/35/88/05/557358805.db2.gz PFTNXFDMVTZIQE-AYWGPLOBSA-N 0 0 443.455 3.785 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102641628 557363381 /nfs/dbraw/zinc/36/33/81/557363381.db2.gz XXZLBFOEAZYFRH-NYSCORLISA-N 0 0 430.460 3.928 50 30 IHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1OC ZINC000044167133 557364851 /nfs/dbraw/zinc/36/48/51/557364851.db2.gz OOKMNYRSPQMIOD-UHFFFAOYSA-N 0 0 444.535 3.965 50 30 IHEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 ZINC000102702921 557366183 /nfs/dbraw/zinc/36/61/83/557366183.db2.gz LKTCECPFBNJIFW-PVEBNWGPSA-N 0 0 433.533 3.868 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(OC)c1 ZINC000102736449 557374789 /nfs/dbraw/zinc/37/47/89/557374789.db2.gz SNJXNRWZUUSVEJ-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000102745715 557377993 /nfs/dbraw/zinc/37/79/93/557377993.db2.gz OQNYROLPBXQHAI-LFVOPCPISA-N 0 0 441.871 3.650 50 30 IHEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102737343 557379530 /nfs/dbraw/zinc/37/95/30/557379530.db2.gz ZCCOKSUVKJWFQI-HOGKFDNTSA-N 0 0 438.572 3.534 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000102752621 557383076 /nfs/dbraw/zinc/38/30/76/557383076.db2.gz KHMFGPZSWVEMCD-NHFXJNLRSA-N 0 0 435.867 3.761 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102751838 557383189 /nfs/dbraw/zinc/38/31/89/557383189.db2.gz PGWCDWLIBGTHBA-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN O=C1CN(/N=C/c2cccc(Cl)c2Cl)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692253 557388121 /nfs/dbraw/zinc/38/81/21/557388121.db2.gz HIQWRICCCFROSH-GWANWOLASA-N 0 0 427.291 3.604 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000102864699 557404054 /nfs/dbraw/zinc/40/40/54/557404054.db2.gz STKCCUIIKBQJLB-DRIIDJKOSA-N 0 0 427.884 3.949 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102865538 557404278 /nfs/dbraw/zinc/40/42/78/557404278.db2.gz KIPVIWMAJDOUDP-JBCNATCCSA-N 0 0 425.481 3.552 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102868197 557404638 /nfs/dbraw/zinc/40/46/38/557404638.db2.gz FPCNXUNSLVMWRO-NHFXJNLRSA-N 0 0 434.448 3.935 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1 ZINC000102882775 557408328 /nfs/dbraw/zinc/40/83/28/557408328.db2.gz UMNGNYXVLCKOIS-HVESIFNPSA-N 0 0 434.286 3.809 50 30 IHEARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000845127 557426637 /nfs/dbraw/zinc/42/66/37/557426637.db2.gz UYQFLKQMJMBQGN-QMMMGPOBSA-N 0 0 438.307 3.559 50 30 IHEARN Cc1cc(C)c(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1C ZINC000100596903 557454492 /nfs/dbraw/zinc/45/44/92/557454492.db2.gz VQVNQUVGIDYCOK-UQQQWYQISA-N 0 0 438.534 3.780 50 30 aggregator IHEARN C=CCn1c2ccccc2nc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000012046207 557525368 /nfs/dbraw/zinc/52/53/68/557525368.db2.gz KJQJYVPKZSGHOZ-SFHVURJKSA-N 0 0 441.578 3.535 50 30 IHEARN COc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(F)cc2)cc(OC)c1OC ZINC000045940229 557548860 /nfs/dbraw/zinc/54/88/60/557548860.db2.gz GMJXJLKPIPMYSV-UHFFFAOYSA-N 0 0 438.459 3.645 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccc(F)cc1 ZINC000012421155 557837717 /nfs/dbraw/zinc/83/77/17/557837717.db2.gz FVDYIEPQNBTSJY-UHFFFAOYSA-N 0 0 426.473 3.749 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCc2ccccc2C1 ZINC000012421091 557837785 /nfs/dbraw/zinc/83/77/85/557837785.db2.gz FZSMCVHTXFPVNZ-UHFFFAOYSA-N 0 0 448.548 3.951 50 30 IHEARN COc1ccc(Nc2oc(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)nc2C#N)cc1 ZINC000002421054 562927547 /nfs/dbraw/zinc/92/75/47/562927547.db2.gz DXPHGFRWZPLPDG-BRYYZUPOSA-N 0 0 442.522 3.679 50 30 IHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1 ZINC000006101367 562946220 /nfs/dbraw/zinc/94/62/20/562946220.db2.gz GCKKMKDOAFFCMR-UHFFFAOYSA-N 0 0 432.505 3.618 50 30 IHEARN CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000006197093 562946493 /nfs/dbraw/zinc/94/64/93/562946493.db2.gz HJNJKZULDBXRLG-NRFANRHFSA-N 0 0 435.480 3.852 50 30 IHEARN CC(C=Cc1ccc(N(C)C)cc1)=NNC1=NC(=O)C[C@H](C(=O)Nc2ccccc2)S1 ZINC000008686821 562962923 /nfs/dbraw/zinc/96/29/23/562962923.db2.gz LXJDVBHBNQEQDG-JNOSOOBESA-N 0 0 435.553 3.758 50 30 IHEARN CCCCCCCCC(=O)N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl ZINC000008828584 562964543 /nfs/dbraw/zinc/96/45/43/562964543.db2.gz MSFAMSHQKFJAOQ-CQSZACIVSA-N 0 0 432.845 3.756 50 30 IHEARN O=C1c2cccc3cccc(c32)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1 ZINC000008829737 562964734 /nfs/dbraw/zinc/96/47/34/562964734.db2.gz XHVCNNBNWOTBRP-UHFFFAOYSA-N 0 0 432.251 3.519 50 30 IHEARN C[C@@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)NC1(C#N)CCCCC1 ZINC000009959437 562977916 /nfs/dbraw/zinc/97/79/16/562977916.db2.gz QNOXQNGOHRFUNY-GOSISDBHSA-N 0 0 439.556 3.979 50 30 IHEARN C=CCc1ccc(OC[C@H](O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000019938586 563023265 /nfs/dbraw/zinc/02/32/65/563023265.db2.gz VFJLWYJYPAVCLE-JOCHJYFZSA-N 0 0 430.976 3.635 50 30 IHEARN CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1 ZINC000020029333 563023349 /nfs/dbraw/zinc/02/33/49/563023349.db2.gz IQFZBGZSJVSYIN-UHFFFAOYSA-N 0 0 435.553 3.810 50 30 IHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959775 568646407 /nfs/dbraw/zinc/64/64/07/568646407.db2.gz QUHMXDKIXGJJAV-OAHLLOKOSA-N 0 0 426.498 3.991 50 30 IHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)c1C#N ZINC000025530602 568662831 /nfs/dbraw/zinc/66/28/31/568662831.db2.gz GKQFXNMJCFKKAG-UHFFFAOYSA-N 0 0 427.593 3.611 50 30 IHEARN CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001245666 568774756 /nfs/dbraw/zinc/77/47/56/568774756.db2.gz KXXCNAKGHJBTIC-GOSISDBHSA-N 0 0 429.270 3.897 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc(CC)cc2c1=O ZINC000009380040 568818747 /nfs/dbraw/zinc/81/87/47/568818747.db2.gz ZTFITHRIBFGTMF-UHFFFAOYSA-N 0 0 430.511 3.845 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)o1 ZINC000015074905 568828112 /nfs/dbraw/zinc/82/81/12/568828112.db2.gz JZNGJAPWVQPMSW-GOSISDBHSA-N 0 0 425.435 3.673 50 30 IHEARN C=CCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nc2ccc(Cl)cc2c1=O ZINC000016050612 568829018 /nfs/dbraw/zinc/82/90/18/568829018.db2.gz KSUDHLYGSTYBEA-UHFFFAOYSA-N 0 0 443.956 3.967 50 30 IHEARN C#CCOc1ccc([C@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)cc1OCC ZINC000016382498 568829638 /nfs/dbraw/zinc/82/96/38/568829638.db2.gz ADPQTBAAQHWQSN-JOCHJYFZSA-N 0 0 436.533 3.591 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S ZINC000001103767 568833556 /nfs/dbraw/zinc/83/35/56/568833556.db2.gz WILJQVMHIMLHOE-YBEGLDIGSA-N 0 0 438.534 3.595 50 30 IHEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 ZINC000002113576 568834640 /nfs/dbraw/zinc/83/46/40/568834640.db2.gz VDIRCMXIKLTFKA-NRFANRHFSA-N 0 0 434.477 3.990 50 30 IHEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc3c(c1)OCO3)N(C(C)=O)c1ccccc1-2 ZINC000002113578 568834672 /nfs/dbraw/zinc/83/46/72/568834672.db2.gz VDIRCMXIKLTFKA-OAQYLSRUSA-N 0 0 434.477 3.990 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(F)cc1 ZINC000002205208 568834835 /nfs/dbraw/zinc/83/48/35/568834835.db2.gz JXTCCZFBXDHBPK-UHFFFAOYSA-N 0 0 426.473 3.772 50 30 IHEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(C)c2C)CC1 ZINC000015786603 568836258 /nfs/dbraw/zinc/83/62/58/568836258.db2.gz RTFKIZLFPVZYDE-UHFFFAOYSA-N 0 0 438.572 3.828 50 30 IHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006143646 568845900 /nfs/dbraw/zinc/84/59/00/568845900.db2.gz QJBQGZMUKCYEHF-QGZVFWFLSA-N 0 0 427.526 3.854 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1C ZINC000006155956 568847989 /nfs/dbraw/zinc/84/79/89/568847989.db2.gz QMJASJYDXSDPTM-IFMALSPDSA-N 0 0 427.522 3.686 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(C)cc1 ZINC000006155983 568848062 /nfs/dbraw/zinc/84/80/62/568848062.db2.gz RKESRCWCHIRRQB-IFMALSPDSA-N 0 0 427.522 3.686 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000006176917 568852458 /nfs/dbraw/zinc/85/24/58/568852458.db2.gz UCIBDCAZVOJQPT-JOCHJYFZSA-N 0 0 446.459 3.583 50 30 IHEARN COc1ccc(C(=O)N[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C(C)C)cc1 ZINC000024506595 568860613 /nfs/dbraw/zinc/86/06/13/568860613.db2.gz FSNNVXXTCMNBPB-FQEVSTJZSA-N 0 0 432.442 3.636 50 30 IHEARN CC/N=C1/S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C(=O)N1CC ZINC000015985834 568861670 /nfs/dbraw/zinc/86/16/70/568861670.db2.gz FVUIMGZNMJZUEN-DOOOOMTHSA-N 0 0 441.347 3.703 50 30 IHEARN C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S[C@@H](C)C(=O)N1CCNC1=O ZINC000025709166 568862056 /nfs/dbraw/zinc/86/20/56/568862056.db2.gz JWEJHMGBJWROJD-INIZCTEOSA-N 0 0 443.573 3.507 50 30 IHEARN C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)c1ccc(F)cc1 ZINC000032579300 568866157 /nfs/dbraw/zinc/86/61/57/568866157.db2.gz XVISKUUITCDWTC-UHFFFAOYSA-N 0 0 440.500 3.768 50 30 IHEARN Cc1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1 ZINC000026841274 568918040 /nfs/dbraw/zinc/91/80/40/568918040.db2.gz SXPFEMVRYHJARU-HYARGMPZSA-N 0 0 442.566 3.585 50 30 IHEARN COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1 ZINC000252591615 568919661 /nfs/dbraw/zinc/91/96/61/568919661.db2.gz BBIOQFNFIHIGCL-QWKKMKHHSA-N 0 0 441.528 3.913 50 30 IHEARN COc1ccccc1NC(=O)CSC(=NC#N)SCC(=O)Nc1ccccc1OC ZINC000001957869 568923934 /nfs/dbraw/zinc/92/39/34/568923934.db2.gz GJACUVIHEVGQNR-UHFFFAOYSA-N 0 0 444.538 3.584 50 30 IHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cc(OC)cc(OC)c2)CC1 ZINC000064473675 568930563 /nfs/dbraw/zinc/93/05/63/568930563.db2.gz JNXQBMAMTBUQLW-UHFFFAOYSA-N 0 0 446.507 3.987 50 30 IHEARN CSc1nc(C2CC2)cc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1C#N ZINC000026985354 568931203 /nfs/dbraw/zinc/93/12/03/568931203.db2.gz XFKMIJPBGSALIN-UHFFFAOYSA-N 0 0 426.885 3.571 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000006783973 568985271 /nfs/dbraw/zinc/98/52/71/568985271.db2.gz FJRSSRVZWVEIRS-OAQYLSRUSA-N 0 0 425.481 3.714 50 30 IHEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(Oc3nc4ccccc4n4cnnc34)cc2)c1 ZINC000065096404 569103585 /nfs/dbraw/zinc/10/35/85/569103585.db2.gz QGTQXDPLCDTMGN-UHFFFAOYSA-N 0 0 442.460 3.742 50 30 IHEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)CN(C)Cc3ccc4ccccc4c3)CC2)cc1 ZINC000010025496 569151542 /nfs/dbraw/zinc/15/15/42/569151542.db2.gz MJKPCPLCFVPSFV-AREMUKBSSA-N 0 0 442.563 3.689 50 30 IHEARN C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1sccc1C#N ZINC000016862378 569165117 /nfs/dbraw/zinc/16/51/17/569165117.db2.gz NCNBTMUYFQLMPA-CYBMUJFWSA-N 0 0 445.928 3.696 50 30 IHEARN COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F ZINC000002191776 569190619 /nfs/dbraw/zinc/19/06/19/569190619.db2.gz SOXHNLBSXAJLRC-MGNBDDOMSA-N 0 0 441.431 3.611 50 30 IHEARN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccc(OC)c(OC)c2)cc1OC ZINC000252609359 569195380 /nfs/dbraw/zinc/19/53/80/569195380.db2.gz HSKFFLRWLSKVGL-UHFFFAOYSA-N 0 0 445.475 3.980 50 30 IHEARN CCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1 ZINC000252623202 569202192 /nfs/dbraw/zinc/20/21/92/569202192.db2.gz OMGMNKCDVNCAPR-UHFFFAOYSA-N 0 0 438.505 3.925 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccccc3Cl)n1CC(C)C)c2=O ZINC000252666231 569209598 /nfs/dbraw/zinc/20/95/98/569209598.db2.gz AVNISIGRCMLTOV-UHFFFAOYSA-N 0 0 445.910 3.880 50 30 IHEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002251255 569213996 /nfs/dbraw/zinc/21/39/96/569213996.db2.gz NCHDOZWAALZEDY-MZJWZYIUSA-N 0 0 429.528 3.501 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000027533130 569266894 /nfs/dbraw/zinc/26/68/94/569266894.db2.gz KDBDZXQHCLKZHH-IIBYNOLFSA-N 0 0 435.476 3.649 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1OC ZINC000027533109 569266958 /nfs/dbraw/zinc/26/69/58/569266958.db2.gz OYAACVVPZOKXKF-IIBYNOLFSA-N 0 0 449.503 3.952 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000027533121 569266979 /nfs/dbraw/zinc/26/69/79/569266979.db2.gz FRDXYEWDGOALOZ-AOMKIAJQSA-N 0 0 449.503 3.952 50 30 IHEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000002298069 569268401 /nfs/dbraw/zinc/26/84/01/569268401.db2.gz XVVMSUZGZVPJMW-FQEVSTJZSA-N 0 0 446.530 3.619 50 30 IHEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3cccs3)S2)cc1 ZINC000027569798 569273080 /nfs/dbraw/zinc/27/30/80/569273080.db2.gz PCVLTUGZATZTLU-ICODJCHTSA-N 0 0 430.555 3.877 50 30 IHEARN COc1cc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc2c1OCO2 ZINC000253470783 569282436 /nfs/dbraw/zinc/28/24/36/569282436.db2.gz DIANWQNLZSFANO-PKOBYXMFSA-N 0 0 437.242 3.526 50 30 IHEARN COc1cc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc2c1OCO2 ZINC000253470781 569282455 /nfs/dbraw/zinc/28/24/55/569282455.db2.gz DIANWQNLZSFANO-IEBWSBKVSA-N 0 0 437.242 3.526 50 30 IHEARN CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426822 569296123 /nfs/dbraw/zinc/29/61/23/569296123.db2.gz GCRRXZFDUKVIGB-UHFFFAOYSA-N 0 0 433.537 3.943 50 30 IHEARN C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009445364 569296502 /nfs/dbraw/zinc/29/65/02/569296502.db2.gz BJNLQSASMVCHLX-AWEZNQCLSA-N 0 0 429.567 3.924 50 30 IHEARN N#Cc1c(NC(=O)CCN2CCN(C(=O)c3ccccc3)CC2)sc2c1CCCCC2 ZINC000013148530 569312053 /nfs/dbraw/zinc/31/20/53/569312053.db2.gz AYCHASHFNNKTGN-UHFFFAOYSA-N 0 0 436.581 3.675 50 30 IHEARN C=CCNC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000018229965 569316151 /nfs/dbraw/zinc/31/61/51/569316151.db2.gz ZQUWMGLBLODDJD-XIGIHCPSSA-N 0 0 434.495 3.999 50 30 IHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C3CC3)n1C[C@H]1CCCO1)CCCC2 ZINC000019639061 569324851 /nfs/dbraw/zinc/32/48/51/569324851.db2.gz QVTLEJXBJYBBMG-CQSZACIVSA-N 0 0 443.598 3.877 50 30 IHEARN COc1cc2c(C#N)c(OC)nc3c2c(n1)N[C@@](C)(c1ccc(Br)cc1)N3 ZINC000019791846 569329153 /nfs/dbraw/zinc/32/91/53/569329153.db2.gz BCJRUYHVSPPFPS-LJQANCHMSA-N 0 0 426.274 3.991 50 30 IHEARN COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)cc1 ZINC000020156483 569353672 /nfs/dbraw/zinc/35/36/72/569353672.db2.gz DKNAVFJDXWIQBQ-XKZIYDEJSA-N 0 0 445.450 3.895 50 30 IHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccccc1F ZINC000020308985 569359686 /nfs/dbraw/zinc/35/96/86/569359686.db2.gz AVFPCUDRISVYNV-IBGZPJMESA-N 0 0 432.879 3.715 50 30 IHEARN CC(=O)O[C@@]1(c2ccccc2)OC(=O)C(=O)/C1=C(\C(=O)Nc1ccccc1)c1ccccc1 ZINC000096563937 569401352 /nfs/dbraw/zinc/40/13/52/569401352.db2.gz UVBCPTZRSYMIHL-RFJJORBGSA-N 0 0 441.439 3.621 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1F ZINC000002624177 569411535 /nfs/dbraw/zinc/41/15/35/569411535.db2.gz RFWYCHLMBWOXRG-UHFFFAOYSA-N 0 0 426.473 3.772 50 30 IHEARN N#Cc1c(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)sc2c1CCCC2 ZINC000002629906 569412080 /nfs/dbraw/zinc/41/20/80/569412080.db2.gz JYAWPOVASDUGHR-UHFFFAOYSA-N 0 0 449.623 3.916 50 30 IHEARN Cc1c(C#N)c(NC(=O)[C@H](C)n2nc(C(F)F)c(Cl)c2C)sc1C(=O)N(C)C ZINC000002779211 569420717 /nfs/dbraw/zinc/42/07/17/569420717.db2.gz PZOQRCPDTAMMNR-VIFPVBQESA-N 0 0 429.880 3.926 50 30 IHEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000254760603 569431873 /nfs/dbraw/zinc/43/18/73/569431873.db2.gz XMXQGWOIBRJUOZ-UHFFFAOYSA-N 0 0 436.903 3.568 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1 ZINC000003221641 569442038 /nfs/dbraw/zinc/44/20/38/569442038.db2.gz ZMSZLLIOMQNMSR-MRXNPFEDSA-N 0 0 425.539 3.788 50 30 IHEARN COc1ccccc1NC(=O)C(=Cc1cc(C#N)n(C)c1C)C(=O)Nc1ccccc1OC ZINC000003306358 569445228 /nfs/dbraw/zinc/44/52/28/569445228.db2.gz KPCROAUQGQJFCQ-UHFFFAOYSA-N 0 0 444.491 3.883 50 30 IHEARN CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000003669995 569455942 /nfs/dbraw/zinc/45/59/42/569455942.db2.gz RMHPGWUWSKEMFO-GOSISDBHSA-N 0 0 441.431 3.755 50 30 biogenic IHEARN COC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(Br)c1 ZINC000031809700 569457706 /nfs/dbraw/zinc/45/77/06/569457706.db2.gz WODPUSCSCRFOAU-UHFFFAOYSA-N 0 0 435.299 3.675 50 30 IHEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000038653588 569465815 /nfs/dbraw/zinc/46/58/15/569465815.db2.gz NWUGVZUEOLJEQJ-UHFFFAOYSA-N 0 0 432.455 3.507 50 30 IHEARN Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000008749001 569473247 /nfs/dbraw/zinc/47/32/47/569473247.db2.gz SYZBLBVVNQTJGI-UHFFFAOYSA-N 0 0 446.488 3.974 50 30 IHEARN COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000008753688 569473749 /nfs/dbraw/zinc/47/37/49/569473749.db2.gz RDWHKSLENWCMKL-GFCCVEGCSA-N 0 0 440.554 3.602 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000008836147 569478012 /nfs/dbraw/zinc/47/80/12/569478012.db2.gz XYTKHQBBHFRZGJ-NRFANRHFSA-N 0 0 445.431 3.777 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000008899063 569484027 /nfs/dbraw/zinc/48/40/27/569484027.db2.gz VRFVAKXWDRJNOO-OAQYLSRUSA-N 0 0 433.464 3.710 50 30 IHEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCC(=O)N1CCC(c2ccccc2)=N1 ZINC000008921876 569486855 /nfs/dbraw/zinc/48/68/55/569486855.db2.gz UKRUKPLPVUDMJV-UHFFFAOYSA-N 0 0 438.940 3.965 50 30 IHEARN N#Cc1cccc(NC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000008966091 569491690 /nfs/dbraw/zinc/49/16/90/569491690.db2.gz KYZHHIFZEHRHFO-UHFFFAOYSA-N 0 0 432.461 3.665 50 30 IHEARN Cc1cccnc1NC(=O)C1CCN([C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000040149593 569492554 /nfs/dbraw/zinc/49/25/54/569492554.db2.gz PWPSWVZLPHEYRV-OAHLLOKOSA-N 0 0 425.920 3.593 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009018948 569496844 /nfs/dbraw/zinc/49/68/44/569496844.db2.gz NYFPJDQGJXZOKJ-SFHVURJKSA-N 0 0 430.298 3.718 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1)sc1c2CCC1 ZINC000009076099 569500273 /nfs/dbraw/zinc/50/02/73/569500273.db2.gz BHTQGBYUYXBOBP-UHFFFAOYSA-N 0 0 442.522 3.772 50 30 IHEARN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccc(Cl)c3)n1C(C)C)c2=O ZINC000009137747 569507137 /nfs/dbraw/zinc/50/71/37/569507137.db2.gz UWBCXZOFYLBCQB-NHFJDJAPSA-N 0 0 431.883 3.805 50 30 IHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000009160819 569508662 /nfs/dbraw/zinc/50/86/62/569508662.db2.gz AQBZGPUUWRFPQR-QFIPXVFZSA-N 0 0 427.460 3.820 50 30 IHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2OCC(C)(C)C1=O ZINC000009166968 569508919 /nfs/dbraw/zinc/50/89/19/569508919.db2.gz QZOJDNPCJZSLFX-UHFFFAOYSA-N 0 0 430.526 3.824 50 30 IHEARN Cn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)nnc1C1CC1 ZINC000009171534 569509388 /nfs/dbraw/zinc/50/93/88/569509388.db2.gz XPVGKMXCNUUXEY-UHFFFAOYSA-N 0 0 434.550 3.947 50 30 IHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171232 569509431 /nfs/dbraw/zinc/50/94/31/569509431.db2.gz VPUKHMZSWMFCPD-UHFFFAOYSA-N 0 0 430.526 3.824 50 30 IHEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009192743 569510798 /nfs/dbraw/zinc/51/07/98/569510798.db2.gz GXIVCNPTMVRXSC-OAQYLSRUSA-N 0 0 435.480 3.932 50 30 IHEARN N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc(F)cc1 ZINC000009283611 569518931 /nfs/dbraw/zinc/51/89/31/569518931.db2.gz HZLKDVDDSDTHKY-UHFFFAOYSA-N 0 0 432.484 3.994 50 30 IHEARN CN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2C#N)NC1=S ZINC000009295841 569520400 /nfs/dbraw/zinc/52/04/00/569520400.db2.gz NSQQPRLGIOERJI-SXGWCWSVSA-N 0 0 428.311 3.587 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000009424014 569533001 /nfs/dbraw/zinc/53/30/01/569533001.db2.gz PBOTVJAUWIETFX-RNODOKPDSA-N 0 0 427.884 3.888 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000009470905 569538901 /nfs/dbraw/zinc/53/89/01/569538901.db2.gz JUCRMYBPINBCGU-QFIPXVFZSA-N 0 0 428.444 3.631 50 30 IHEARN CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1ccccc1C#N ZINC000009491090 569540244 /nfs/dbraw/zinc/54/02/44/569540244.db2.gz BPQAFTRGPYHNDM-UHFFFAOYSA-N 0 0 427.526 3.529 50 30 IHEARN C[C@@H](OC(=O)COc1ccc(Cl)cc1Br)C(=O)Nc1ccc(C#N)cc1 ZINC000009634490 569554436 /nfs/dbraw/zinc/55/44/36/569554436.db2.gz FYPZNHFADRGSGU-LLVKDONJSA-N 0 0 437.677 3.923 50 30 IHEARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1ccccc1C#N ZINC000009703322 569561331 /nfs/dbraw/zinc/56/13/31/569561331.db2.gz SBJAYSFWXRSLOW-UHFFFAOYSA-N 0 0 425.794 3.706 50 30 IHEARN N#CCn1c(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2ccccc2c1=O ZINC000009728788 569564146 /nfs/dbraw/zinc/56/41/46/569564146.db2.gz IXLWXLSXCXPZNA-UHFFFAOYSA-N 0 0 432.484 3.945 50 30 IHEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(O)cc4)nn32)cc(OC)c1OC ZINC000009731732 569564692 /nfs/dbraw/zinc/56/46/92/569564692.db2.gz BTXPIEXBRCJENC-NRFANRHFSA-N 0 0 448.479 3.699 50 30 IHEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2C1 ZINC000009952144 569574554 /nfs/dbraw/zinc/57/45/54/569574554.db2.gz YTSJGSCLDZLRNF-AWEZNQCLSA-N 0 0 442.585 3.964 50 30 IHEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2C1 ZINC000009952140 569574566 /nfs/dbraw/zinc/57/45/66/569574566.db2.gz YTSJGSCLDZLRNF-CQSZACIVSA-N 0 0 442.585 3.964 50 30 IHEARN COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1 ZINC000004301771 132271419 /nfs/dbraw/zinc/27/14/19/132271419.db2.gz SPSRQSSNGCUSJW-OAQYLSRUSA-N 0 0 436.537 3.913 50 30 IHEARN COC(=O)c1ccc([C@@H]2NC(=O)N(c3ccc(C#N)cc3)C(C)=C2C(=O)OC(C)C)cc1 ZINC000011562118 132338028 /nfs/dbraw/zinc/33/80/28/132338028.db2.gz SBZRGMSLYSAXER-NRFANRHFSA-N 0 0 433.464 3.841 50 30 IHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1 ZINC000046017526 518329905 /nfs/dbraw/zinc/32/99/05/518329905.db2.gz YZRXORQNRYTMFS-LJQANCHMSA-N 0 0 449.507 3.698 50 30 IHEARN C#Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 ZINC000012373091 518358833 /nfs/dbraw/zinc/35/88/33/518358833.db2.gz YWECBUPOHBPUSE-HXUWFJFHSA-N 0 0 434.536 3.634 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc(OC)c(OC)c3)c(=O)oc2c1 ZINC000012890828 518615738 /nfs/dbraw/zinc/61/57/38/518615738.db2.gz FCFIHZXYLSYKDW-UHFFFAOYSA-N 0 0 437.492 3.932 50 30 biogenic IHEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F ZINC000055344368 518690709 /nfs/dbraw/zinc/69/07/09/518690709.db2.gz RVNKIVNQTOPOEO-FQEVSTJZSA-N 0 0 449.517 3.909 50 30 IHEARN C=CCN(C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 ZINC000048287441 518730330 /nfs/dbraw/zinc/73/03/30/518730330.db2.gz DGTNYWFQFWRLSF-UHFFFAOYSA-N 0 0 430.434 3.579 50 30 IHEARN C=CCN(C(=O)c1ccc2c(c1)C[C@@H](C)N2S(C)(=O)=O)c1nc2c(s1)CCCC2 ZINC000020008660 518738762 /nfs/dbraw/zinc/73/87/62/518738762.db2.gz QLMFUQGAMIUYKQ-CQSZACIVSA-N 0 0 431.583 3.565 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)NCC ZINC000036123455 518753829 /nfs/dbraw/zinc/75/38/29/518753829.db2.gz NEGMDFWDKDUMGC-LJQANCHMSA-N 0 0 431.533 3.610 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)C(C)C ZINC000036117500 518754496 /nfs/dbraw/zinc/75/44/96/518754496.db2.gz LBHXPMFWVIRUII-OAQYLSRUSA-N 0 0 442.581 3.932 50 30 IHEARN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C(C(=O)OC)=C1C ZINC000000654482 518832540 /nfs/dbraw/zinc/83/25/40/518832540.db2.gz GFNVLZYMHBHGDA-QNGOZBTKSA-N 0 0 432.476 3.563 50 30 IHEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000065063349 518938182 /nfs/dbraw/zinc/93/81/82/518938182.db2.gz ALMYLQHINANUIZ-UHFFFAOYSA-N 0 0 427.457 3.730 50 30 IHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000012140167 518972657 /nfs/dbraw/zinc/97/26/57/518972657.db2.gz CQWMOSMLUPJURU-OAQYLSRUSA-N 0 0 442.512 3.935 50 30 IHEARN C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCc4ccccn4)cc3)c(=O)c2c1 ZINC000020734384 519051480 /nfs/dbraw/zinc/05/14/80/519051480.db2.gz SEHIKMRMOFNAKN-UHFFFAOYSA-N 0 0 426.476 3.584 50 30 IHEARN C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000035404174 519082766 /nfs/dbraw/zinc/08/27/66/519082766.db2.gz RLFRFBXVLOJOEW-UHFFFAOYSA-N 0 0 442.610 3.587 50 30 IHEARN C=CCc1c(OCC(=O)Nc2ccc3c(c2)OCO3)ccc2nc3n(c(=O)c21)CCCCC3 ZINC000020761025 519121997 /nfs/dbraw/zinc/12/19/97/519121997.db2.gz IGNJTNJABAAKBU-UHFFFAOYSA-N 0 0 447.491 3.598 50 30 biogenic IHEARN C=CCn1c(C(=O)NCc2ccc(SC)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031373 519165308 /nfs/dbraw/zinc/16/53/08/519165308.db2.gz DXLPRLIGURQBAW-UHFFFAOYSA-N 0 0 443.594 3.730 50 30 IHEARN C=CCn1c(CNC(=O)CSc2ccccn2)nnc1SCc1cccc(C)c1 ZINC000012217239 519180288 /nfs/dbraw/zinc/18/02/88/519180288.db2.gz TVNSCEPFZANIET-UHFFFAOYSA-N 0 0 425.583 3.868 50 30 IHEARN C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1 ZINC000009304052 519183572 /nfs/dbraw/zinc/18/35/72/519183572.db2.gz PKOXIJZCMSBZIX-AWEZNQCLSA-N 0 0 444.586 3.939 50 30 IHEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)n2c(C)csc2n1 ZINC000023820241 519187614 /nfs/dbraw/zinc/18/76/14/519187614.db2.gz LSDASBWKUFSNHS-UHFFFAOYSA-N 0 0 443.529 3.852 50 30 IHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 ZINC000012384016 519223977 /nfs/dbraw/zinc/22/39/77/519223977.db2.gz FUDFDOMIZSFJAH-HNNXBMFYSA-N 0 0 439.516 3.825 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(F)cc2F)c1C ZINC000021807298 519270808 /nfs/dbraw/zinc/27/08/08/519270808.db2.gz DXGAROMNAMFKKC-UHFFFAOYSA-N 0 0 449.461 3.902 50 30 IHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 ZINC000037470595 519829030 /nfs/dbraw/zinc/82/90/30/519829030.db2.gz LESNCYCTVZTFLK-PZGSVQSZSA-N 0 0 432.524 3.980 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002055273 519971801 /nfs/dbraw/zinc/97/18/01/519971801.db2.gz VNJPPLNEBVLCTI-QFIPXVFZSA-N 0 0 443.540 3.888 50 30 IHEARN CC1(C)CCCN(c2nc(N3CCOCC3)c(C#N)c3c2CN(Cc2ccccc2)CC3)C1 ZINC000020763918 520328162 /nfs/dbraw/zinc/32/81/62/520328162.db2.gz QFKRGPNFTKWGTQ-UHFFFAOYSA-N 0 0 445.611 3.975 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009370688 520558200 /nfs/dbraw/zinc/55/82/00/520558200.db2.gz QYVGZVNQXPBKJZ-FQEVSTJZSA-N 0 0 440.452 3.990 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009086019 520558541 /nfs/dbraw/zinc/55/85/41/520558541.db2.gz PCCUDGBIHUGNAH-LJQANCHMSA-N 0 0 426.425 3.687 50 30 IHEARN CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3[C@H]4C=C[C@H](C4)[C@H]31)C(=O)C(=O)N2c1ccccc1 ZINC000008453229 521358569 /nfs/dbraw/zinc/35/85/69/521358569.db2.gz MZQHFXGRJOXEQH-LGQYQGGXSA-N 0 0 441.483 3.536 50 30 IHEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000012632117 521940377 /nfs/dbraw/zinc/94/03/77/521940377.db2.gz XUKUVOLVEVRXSI-LTRAUPRXSA-N 0 0 431.901 3.717 50 30 IHEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc(OC)c1OC ZINC000009193572 522170975 /nfs/dbraw/zinc/17/09/75/522170975.db2.gz LTRYLSPMHRHQCZ-GRSHGNNSSA-N 0 0 433.416 3.943 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1 ZINC000000872722 522880379 /nfs/dbraw/zinc/88/03/79/522880379.db2.gz BMSSSBXCJNONFD-BXKMTCNYSA-N 0 0 449.503 3.944 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1 ZINC000100914913 522897161 /nfs/dbraw/zinc/89/71/61/522897161.db2.gz DUKLYTACAROTGN-JBACZVJFSA-N 0 0 448.450 3.823 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccccc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 ZINC000100914872 522897709 /nfs/dbraw/zinc/89/77/09/522897709.db2.gz YHNAOFDLFSVMGF-GIVPXCGWSA-N 0 0 430.460 3.684 50 30 IHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc(OC)c1OC ZINC000013568535 522957087 /nfs/dbraw/zinc/95/70/87/522957087.db2.gz BOLDKMSZXOZZNR-RHSMWYFYSA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1OC ZINC000032972365 523547444 /nfs/dbraw/zinc/54/74/44/523547444.db2.gz ALPKLNGKEBJSGA-UHFFFAOYSA-N 0 0 435.528 3.761 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000102560399 523791404 /nfs/dbraw/zinc/79/14/04/523791404.db2.gz MPIBGFCTDAWURD-MOBKVPTQSA-N 0 0 439.508 3.798 50 30 IHEARN COc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020558931 524017311 /nfs/dbraw/zinc/01/73/11/524017311.db2.gz HTOPHVACYSOFFS-XQNSMLJCSA-N 0 0 434.517 3.859 50 30 IHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)C1=NN(c2ccccc2)C(=O)CC1 ZINC000032910798 524035144 /nfs/dbraw/zinc/03/51/44/524035144.db2.gz SYOCGUOPWBAZMP-PXLXIMEGSA-N 0 0 431.492 3.593 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102754344 524169065 /nfs/dbraw/zinc/16/90/65/524169065.db2.gz MMMHWDHVZPRMLV-WOOAAIBNSA-N 0 0 435.505 3.785 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1 ZINC000013690146 524193806 /nfs/dbraw/zinc/19/38/06/524193806.db2.gz ULFHMNQIGGNCQR-HXUWFJFHSA-N 0 0 435.867 3.917 50 30 IHEARN Cc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1 ZINC000012527818 524245442 /nfs/dbraw/zinc/24/54/42/524245442.db2.gz VBHWRSGTJDXGFU-OAHLLOKOSA-N 0 0 428.583 3.742 50 30 IHEARN Cc1cc(C)c(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c(C)c1 ZINC000014622542 524309791 /nfs/dbraw/zinc/30/97/91/524309791.db2.gz AVYUUBAKUKUVSR-UHFFFAOYSA-N 0 0 443.569 3.880 50 30 IHEARN C[C@@H](CC(=O)ONC(=N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012368827 524395094 /nfs/dbraw/zinc/39/50/94/524395094.db2.gz MHPJZIAMXBAGSP-NSHDSACASA-N 0 0 448.850 3.775 50 30 IHEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3ccccn3)S2(=O)=O)cc1 ZINC000020575679 524486424 /nfs/dbraw/zinc/48/64/24/524486424.db2.gz MTBLEBDGAYOOGE-UYRXBGFRSA-N 0 0 425.535 3.615 50 30 IHEARN COc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000013568628 524749335 /nfs/dbraw/zinc/74/93/35/524749335.db2.gz DXDOUAXFBQHRBU-PBHICJAKSA-N 0 0 437.492 3.725 50 30 IHEARN Cc1ccccc1-n1c(SCc2cn3ccccc3c2C#N)nnc1N1CCOCC1 ZINC000022202459 525027313 /nfs/dbraw/zinc/02/73/13/525027313.db2.gz CPDWJXZKNZNDQO-UHFFFAOYSA-N 0 0 430.537 3.829 50 30 IHEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21 ZINC000002393697 525040882 /nfs/dbraw/zinc/04/08/82/525040882.db2.gz RMSXRUWCIJWERF-RWPZCVJISA-N 0 0 444.539 3.902 50 30 IHEARN C[C@@H](NC(=O)CON=C(N)c1cccc(Cn2cnc3ccccc32)c1)c1ccc(F)cc1 ZINC000058151976 525115694 /nfs/dbraw/zinc/11/56/94/525115694.db2.gz QOULGUCRAZIFEO-QGZVFWFLSA-N 0 0 445.498 3.738 50 30 IHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)c1 ZINC000012418762 525762317 /nfs/dbraw/zinc/76/23/17/525762317.db2.gz HVLNTXWKGSVJGL-MDZDMXLPSA-N 0 0 444.491 3.696 50 30 IHEARN COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C3CCCCC3)C(C)=C2C(C)=O)c1 ZINC000020568737 525828216 /nfs/dbraw/zinc/82/82/16/525828216.db2.gz FKISRSAPTXUCNR-OAQYLSRUSA-N 0 0 438.446 3.764 50 30 IHEARN COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C3CCCCC3)C(C)=C2C(C)=O)c1 ZINC000020568738 525831985 /nfs/dbraw/zinc/83/19/85/525831985.db2.gz FKISRSAPTXUCNR-NRFANRHFSA-N 0 0 438.446 3.764 50 30 IHEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4)CC3)o2)cc1 ZINC000021799535 525957427 /nfs/dbraw/zinc/95/74/27/525957427.db2.gz VOTHPONXPCXDMV-VAWYXSNFSA-N 0 0 428.492 3.753 50 30 IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000015880059 525985249 /nfs/dbraw/zinc/98/52/49/525985249.db2.gz VQZRULHHMFSWGP-AVRDEDQJSA-N 0 0 435.476 3.524 50 30 IHEARN Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000012695441 526168535 /nfs/dbraw/zinc/16/85/35/526168535.db2.gz NBWDJWPZBYTPSD-AWEZNQCLSA-N 0 0 429.318 3.527 50 30 IHEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)CC(=O)Nc1cccc(F)c1 ZINC000012819738 526174477 /nfs/dbraw/zinc/17/44/77/526174477.db2.gz QMIPMKDXUIDWFW-CQSZACIVSA-N 0 0 428.533 3.925 50 30 IHEARN O=C(CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013074379 526390690 /nfs/dbraw/zinc/39/06/90/526390690.db2.gz MUBYITYXHZVSEA-UHFFFAOYSA-N 0 0 433.555 3.601 50 30 IHEARN N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 ZINC000019860850 526484115 /nfs/dbraw/zinc/48/41/15/526484115.db2.gz OGAZJLACQOHDDA-GOSISDBHSA-N 0 0 431.945 3.587 50 30 IHEARN O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)N1CCOCC1 ZINC000002490455 527059834 /nfs/dbraw/zinc/05/98/34/527059834.db2.gz DIUHEXJZGAWTBO-CIAFOILYSA-N 0 0 442.522 3.906 50 30 IHEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000101062605 527084610 /nfs/dbraw/zinc/08/46/10/527084610.db2.gz POAQETFSHXBUQZ-MRPLLJTBSA-N 0 0 437.087 3.921 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(C2CC2)nc2ccccc21 ZINC000035306270 527370137 /nfs/dbraw/zinc/37/01/37/527370137.db2.gz ICMVLVSUHBTGAW-UHFFFAOYSA-N 0 0 434.521 3.835 50 30 IHEARN O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1cccc(F)c1 ZINC000056949948 527477882 /nfs/dbraw/zinc/47/78/82/527477882.db2.gz XKAUUDQSSCANFB-UHFFFAOYSA-N 0 0 437.471 3.768 50 30 IHEARN O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)CC1 ZINC000012278991 527663757 /nfs/dbraw/zinc/66/37/57/527663757.db2.gz XGSCRRYIYMBRNI-HSZRJFAPSA-N 0 0 425.532 3.507 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 ZINC000000838640 555567566 /nfs/dbraw/zinc/56/75/66/555567566.db2.gz ANWAWVKSAVBQTG-OSPHWJPCSA-N 0 0 449.503 3.944 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000000856700 555571434 /nfs/dbraw/zinc/57/14/34/555571434.db2.gz QYWQHIDCLMDJFD-NRFANRHFSA-N 0 0 446.463 3.768 50 30 IHEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000001123725 555639390 /nfs/dbraw/zinc/63/93/90/555639390.db2.gz ALTHFZGWMKPLDM-KRWDZBQOSA-N 0 0 443.381 3.907 50 30 biogenic,in-vitro IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 ZINC000001147217 555654068 /nfs/dbraw/zinc/65/40/68/555654068.db2.gz AAJMWIHPPOHERT-QSWPLXARSA-N 0 0 427.456 3.822 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccco1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002387266 555774933 /nfs/dbraw/zinc/77/49/33/555774933.db2.gz VLHKJRRQXCXNNE-FQEVSTJZSA-N 0 0 436.386 3.589 50 30 IHEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(I)c1OC ZINC000002772523 555816418 /nfs/dbraw/zinc/81/64/18/555816418.db2.gz KEDVFLKNBMAGRB-VCHYOVAHSA-N 0 0 441.294 3.629 50 30 IHEARN CCCCCCCC(=O)N[C@@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl ZINC000002923647 555863496 /nfs/dbraw/zinc/86/34/96/555863496.db2.gz XXSUFTPTOGSXPB-OAHLLOKOSA-N 0 0 444.812 3.919 50 30 IHEARN C=CCNC(=O)c1nnc(N2CCN(c3cc(Cl)ccc3OC)CC2)c2ccccc21 ZINC000034839071 555914767 /nfs/dbraw/zinc/91/47/67/555914767.db2.gz JVTCXZLDEVZOQF-UHFFFAOYSA-N 0 0 437.931 3.534 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000004125692 555965753 /nfs/dbraw/zinc/96/57/53/555965753.db2.gz YLOJPYINKRWNHD-NRFANRHFSA-N 0 0 440.927 3.641 50 30 IHEARN Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000002781366 556138081 /nfs/dbraw/zinc/13/80/81/556138081.db2.gz GPVZUTOTNJMJTH-UHFFFAOYSA-N 0 0 439.266 3.632 50 30 IHEARN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000002980688 556153869 /nfs/dbraw/zinc/15/38/69/556153869.db2.gz ISQZWPMDFLETER-UHFFFAOYSA-N 0 0 447.468 3.875 50 30 IHEARN CCN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000008430164 556170219 /nfs/dbraw/zinc/17/02/19/556170219.db2.gz TVKZVEKQFUXAHP-KRWDZBQOSA-N 0 0 431.901 3.731 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000008926725 556234468 /nfs/dbraw/zinc/23/44/68/556234468.db2.gz FVKLQVVIOJMFNL-QFIPXVFZSA-N 0 0 439.508 3.960 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1 ZINC000022776221 556239883 /nfs/dbraw/zinc/23/98/83/556239883.db2.gz OCUHZGAIPMNIAJ-UHFFFAOYSA-N 0 0 431.584 3.695 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009272771 556271426 /nfs/dbraw/zinc/27/14/26/556271426.db2.gz YMZOKQRSVPRGQC-HXUWFJFHSA-N 0 0 440.452 3.527 50 30 IHEARN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000009354156 556284625 /nfs/dbraw/zinc/28/46/25/556284625.db2.gz LAVGSSHCOMIADB-QRQCRPRQSA-N 0 0 437.492 3.633 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccco1 ZINC000009483118 556294166 /nfs/dbraw/zinc/29/41/66/556294166.db2.gz ZPLMJRGIUGHPNN-XMMPIXPASA-N 0 0 435.524 3.755 50 30 IHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000009559941 556298903 /nfs/dbraw/zinc/29/89/03/556298903.db2.gz IGOSTFZBAVVBGU-SJORKVTESA-N 0 0 437.492 3.812 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3-n3cnnc3)sc2C1 ZINC000032646750 556412860 /nfs/dbraw/zinc/41/28/60/556412860.db2.gz HAMXBAYZMFHKEG-GFCCVEGCSA-N 0 0 427.917 3.996 50 30 IHEARN COc1ccc(OCc2cc(/C=N\NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1 ZINC000032573572 556540858 /nfs/dbraw/zinc/54/08/58/556540858.db2.gz FFZKCCLLBCGGFI-IWIPYMOSSA-N 0 0 440.521 3.904 50 30 IHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CNC(=O)c1ccc2ccccc2c1 ZINC000032945177 556549785 /nfs/dbraw/zinc/54/97/85/556549785.db2.gz KOPBVWIWRPPULJ-IWIPYMOSSA-N 0 0 442.515 3.993 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000033834365 556568747 /nfs/dbraw/zinc/56/87/47/556568747.db2.gz NAMNWSRSYWTPFU-LLSQANQASA-N 0 0 431.916 3.906 50 30 IHEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973548 556594294 /nfs/dbraw/zinc/59/42/94/556594294.db2.gz VRBLALCFJPJUAN-UHFFFAOYSA-N 0 0 437.519 3.934 50 30 IHEARN CCOC(=O)[C@@H](C(=O)c1ccccc1)C1=CC(=O)C(=O)c2ccc(Br)cc21 ZINC000016310345 556599279 /nfs/dbraw/zinc/59/92/79/556599279.db2.gz VVRVQUVJWSDDJR-GOSISDBHSA-N 0 0 427.250 3.660 50 30 IHEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000033697384 556622364 /nfs/dbraw/zinc/62/23/64/556622364.db2.gz WDGPKBANZWELSM-IBGZPJMESA-N 0 0 436.537 3.628 50 30 IHEARN CN1C[C@H](c2ccc(C#N)cc2)[C@]2(COc3ccccc3C2=O)[C@]12c1ccccc1NC2=O ZINC000248089860 556661480 /nfs/dbraw/zinc/66/14/80/556661480.db2.gz UUCOFJBOCYGMSM-COFKYPDJSA-N 0 0 435.483 3.697 50 30 IHEARN COc1ccc2occ(-c3cc4n(c(=N)c3C#N)CCc3cc5c(cc3-4)OCO5)c(=O)c2c1 ZINC000100778515 556669320 /nfs/dbraw/zinc/66/93/20/556669320.db2.gz LTHRQQLMUCDAMB-UHFFFAOYSA-N 0 0 439.427 3.573 50 30 biogenic IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000017162694 556670822 /nfs/dbraw/zinc/67/08/22/556670822.db2.gz JZZCOUIBDFEFIJ-OAQYLSRUSA-N 0 0 425.481 3.627 50 30 IHEARN C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000011914091 556673667 /nfs/dbraw/zinc/67/36/67/556673667.db2.gz SBSPDWCFYWIFJB-QFIPXVFZSA-N 0 0 435.480 3.848 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000019805276 556918022 /nfs/dbraw/zinc/91/80/22/556918022.db2.gz VXMVFCSTOHVOMA-FQEVSTJZSA-N 0 0 444.484 3.779 50 30 IHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000020149660 556990859 /nfs/dbraw/zinc/99/08/59/556990859.db2.gz COROOIJCMFPXAV-HSZRJFAPSA-N 0 0 446.503 3.733 50 30 IHEARN Cc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C#N)cc5)n4ccn3n2)cc1 ZINC000045971297 557014263 /nfs/dbraw/zinc/01/42/63/557014263.db2.gz PJBVRXAHXIUEDE-UHFFFAOYSA-N 0 0 439.504 3.955 50 30 IHEARN Cc1cccc(N2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]C[C@@H]3CCCO3)CC2)c1C ZINC000046021795 557021314 /nfs/dbraw/zinc/02/13/14/557021314.db2.gz XPMNNQXRYNHIMO-QFIPXVFZSA-N 0 0 436.556 3.580 50 30 IHEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)cc(OC)c1OC ZINC000046126494 557038230 /nfs/dbraw/zinc/03/82/30/557038230.db2.gz GDQPSWWQLRESQY-UHFFFAOYSA-N 0 0 438.459 3.645 50 30 IHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCc2cccnc2)cc1 ZINC000046127579 557038779 /nfs/dbraw/zinc/03/87/79/557038779.db2.gz DNTKZIKIEDFHAR-UHFFFAOYSA-N 0 0 438.434 3.935 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@@H]1CCCO1 ZINC000046129784 557039600 /nfs/dbraw/zinc/03/96/00/557039600.db2.gz KNJMOIFLDUSDFN-INIZCTEOSA-N 0 0 447.919 3.743 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131796 557040228 /nfs/dbraw/zinc/04/02/28/557040228.db2.gz KRNDCFSAFXZLMF-QGZVFWFLSA-N 0 0 432.883 3.814 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cc(Cl)ccc2C)cc1 ZINC000046133599 557040356 /nfs/dbraw/zinc/04/03/56/557040356.db2.gz NWEFWAKKBIIACZ-UHFFFAOYSA-N 0 0 444.963 3.577 50 30 IHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Cl)cc2C)cc1C ZINC000046140677 557041865 /nfs/dbraw/zinc/04/18/65/557041865.db2.gz ZJNIQCWXKCBOBE-UHFFFAOYSA-N 0 0 428.964 3.795 50 30 IHEARN O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCCc1c[nH]c2ccccc12 ZINC000022921790 557047932 /nfs/dbraw/zinc/04/79/32/557047932.db2.gz QZABTONNENDONU-UHFFFAOYSA-N 0 0 437.519 3.712 50 30 IHEARN COc1cccc([C@H](C)N(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c2cnn(C)c2)c1 ZINC000048308820 557059596 /nfs/dbraw/zinc/05/95/96/557059596.db2.gz CAIZEAGFMRKOQS-SFHVURJKSA-N 0 0 444.539 3.706 50 30 IHEARN CCC(=O)Nc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)c1 ZINC000033289808 557071575 /nfs/dbraw/zinc/07/15/75/557071575.db2.gz YRRZMLCFFHHHHT-IBGZPJMESA-N 0 0 429.480 3.977 50 30 IHEARN N#Cc1ccc(NC(=O)CSc2cc(N3CCN(c4ccccc4F)CC3)ncn2)cc1 ZINC000033301389 557083021 /nfs/dbraw/zinc/08/30/21/557083021.db2.gz IUZWGDBYRXJSIR-UHFFFAOYSA-N 0 0 448.527 3.545 50 30 IHEARN Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(Cc3ccc(C#N)cc3)CC2)o1 ZINC000023247956 557121518 /nfs/dbraw/zinc/12/15/18/557121518.db2.gz IYVOBXVDLGKECS-UHFFFAOYSA-N 0 0 440.507 3.890 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(F)cc3)S2)cc1 ZINC000000662261 557131214 /nfs/dbraw/zinc/13/12/14/557131214.db2.gz KKPVBBCUOMCYRP-NPNYCVGBSA-N 0 0 429.473 3.593 50 30 IHEARN COc1cc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c([N+](=O)[O-])cc1OC ZINC000017995837 557137654 /nfs/dbraw/zinc/13/76/54/557137654.db2.gz YOICSEBQNIAWGL-FBHDLOMBSA-N 0 0 440.452 3.649 50 30 IHEARN CC(=O)c1cc(C#N)c(SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)nc1C ZINC000024788068 557138206 /nfs/dbraw/zinc/13/82/06/557138206.db2.gz GEISFJVSLJMAHL-UHFFFAOYSA-N 0 0 447.564 3.734 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000000718055 557148505 /nfs/dbraw/zinc/14/85/05/557148505.db2.gz ULNYXWPHIJJYHQ-SZNDQCEHSA-N 0 0 425.506 3.997 50 30 IHEARN CNC(=O)c1[nH]cnc1N=C1SC[C@@](O)(c2ccccc2Cl)N1c1ccccc1 ZINC000016949340 557158383 /nfs/dbraw/zinc/15/83/83/557158383.db2.gz QFISOSHOXMKXHS-TTWQBBKJSA-N 0 0 427.917 3.509 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000009263389 557184855 /nfs/dbraw/zinc/18/48/55/557184855.db2.gz KACHLPZSARGCRW-QGZVFWFLSA-N 0 0 447.564 3.637 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000009328259 557187013 /nfs/dbraw/zinc/18/70/13/557187013.db2.gz YAKNXASRALSZPS-HNNXBMFYSA-N 0 0 449.511 3.941 50 30 IHEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000100822369 557188569 /nfs/dbraw/zinc/18/85/69/557188569.db2.gz BQUUTNOUIXDXTN-DAFNUICNSA-N 0 0 434.473 3.771 50 30 IHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(Br)s1 ZINC000100875827 557197304 /nfs/dbraw/zinc/19/73/04/557197304.db2.gz PSGLVQYZLDGGAF-JZJYNLBNSA-N 0 0 434.340 3.860 50 30 IHEARN N#Cc1ccc([C@@H]2[C@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000247661053 557201192 /nfs/dbraw/zinc/20/11/92/557201192.db2.gz SHYOBVQJOSTMBB-AHRSYUTCSA-N 0 0 445.288 3.970 50 30 IHEARN Cc1cc(C)c(S(=O)(=O)N=C2C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c(C)c1 ZINC000100919011 557202124 /nfs/dbraw/zinc/20/21/24/557202124.db2.gz ZTQLHGRSHMZCRJ-UQQQWYQISA-N 0 0 438.534 3.780 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000169693469 557210547 /nfs/dbraw/zinc/21/05/47/557210547.db2.gz JJODYIVJJCBWJV-LMOYHYAASA-N 0 0 425.525 3.950 50 30 IHEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccccc3OC)C2=O)cc1 ZINC000018125762 557240623 /nfs/dbraw/zinc/24/06/23/557240623.db2.gz RFXRZGXKSNHBQV-LJQANCHMSA-N 0 0 427.526 3.756 50 30 IHEARN Cc1ccccc1C(=O)N=c1c(C#N)cc2c(nc3c(C)cccn3c2=O)n1CC(C)C ZINC000018153007 557243885 /nfs/dbraw/zinc/24/38/85/557243885.db2.gz DNFUOEYVKWCSDK-UHFFFAOYSA-N 0 0 425.492 3.535 50 30 IHEARN Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200688 557249477 /nfs/dbraw/zinc/24/94/77/557249477.db2.gz YKHHQHDZLASCGS-APPDUMDISA-N 0 0 431.374 3.768 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C)cc3)C2)cc1OC ZINC000018198941 557250801 /nfs/dbraw/zinc/25/08/01/557250801.db2.gz BKJLHNRCFCPSJY-OPAMFIHVSA-N 0 0 431.496 3.602 50 30 IHEARN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000100974295 557280484 /nfs/dbraw/zinc/28/04/84/557280484.db2.gz AMWJIZNDVJYGCZ-PKEPYMRNSA-N 0 0 443.594 3.996 50 30 IHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000002879127 557311543 /nfs/dbraw/zinc/31/15/43/557311543.db2.gz QHMXQNPNGIGHTI-UHFFFAOYSA-N 0 0 440.500 3.517 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000102495026 557335673 /nfs/dbraw/zinc/33/56/73/557335673.db2.gz SQMXIGKVDIRNCA-MOBKVPTQSA-N 0 0 446.507 3.579 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102498319 557336672 /nfs/dbraw/zinc/33/66/72/557336672.db2.gz OCWZYZHRFWRRSI-HOGKFDNTSA-N 0 0 431.492 3.794 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000102553073 557358564 /nfs/dbraw/zinc/35/85/64/557358564.db2.gz DKOUJTYWEQWMNS-JBCNATCCSA-N 0 0 446.459 3.734 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000102618269 557359665 /nfs/dbraw/zinc/35/96/65/557359665.db2.gz VJFGJQHXTCVKLL-LFVOPCPISA-N 0 0 449.375 3.718 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102609884 557360858 /nfs/dbraw/zinc/36/08/58/557360858.db2.gz OMSCTIGRMAPILS-NHFXJNLRSA-N 0 0 434.404 3.818 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102704788 557366101 /nfs/dbraw/zinc/36/61/01/557366101.db2.gz VYMFTDWYBAIULR-MRJHHRETSA-N 0 0 434.448 3.935 50 30 IHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2F)cc1 ZINC000102734853 557372531 /nfs/dbraw/zinc/37/25/31/557372531.db2.gz MXMRFJQAFNWNIJ-MRJHHRETSA-N 0 0 426.488 3.596 50 30 IHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102743938 557377017 /nfs/dbraw/zinc/37/70/17/557377017.db2.gz AOGXBHRZVAGSIS-NHFXJNLRSA-N 0 0 435.867 3.761 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 ZINC000102737760 557379972 /nfs/dbraw/zinc/37/99/72/557379972.db2.gz YJLJQEVEJRETIX-LFVOPCPISA-N 0 0 441.484 3.604 50 30 IHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102805272 557386787 /nfs/dbraw/zinc/38/67/87/557386787.db2.gz PBBRZNSHVSPRNY-HOGKFDNTSA-N 0 0 431.467 3.909 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102856460 557398319 /nfs/dbraw/zinc/39/83/19/557398319.db2.gz MFZSXZMDUVZJET-DWEDTRNSSA-N 0 0 442.855 3.849 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000102857355 557398820 /nfs/dbraw/zinc/39/88/20/557398820.db2.gz KIKPCDZEPHDSJC-UKTJGKINSA-N 0 0 443.883 3.655 50 30 IHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102881706 557408036 /nfs/dbraw/zinc/40/80/36/557408036.db2.gz ZZFMYRHSUYNNQJ-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccncc1 ZINC000102886601 557409411 /nfs/dbraw/zinc/40/94/11/557409411.db2.gz FBJUASGXJXIHBF-ZHHPLPSFSA-N 0 0 444.487 3.729 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC ZINC000229941125 557834223 /nfs/dbraw/zinc/83/42/23/557834223.db2.gz DAIJOSSJNOMPFD-YEEBJNCVSA-N 0 0 441.524 3.650 50 30 IHEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C ZINC000000871342 557845494 /nfs/dbraw/zinc/84/54/94/557845494.db2.gz NHRUEWMYBBNMAI-UHFFFAOYSA-N 0 0 431.514 3.688 50 30 IHEARN C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1 ZINC000001388708 562921571 /nfs/dbraw/zinc/92/15/71/562921571.db2.gz AQWBPGOGCRRTSW-UHFFFAOYSA-N 0 0 435.855 3.991 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)c1 ZINC000009242345 562968447 /nfs/dbraw/zinc/96/84/47/562968447.db2.gz HGLSHLFWZMAUEZ-OAQYLSRUSA-N 0 0 446.459 3.890 50 30 IHEARN C[C@H](OC(=O)c1ccccc1C(=O)N(C)C1CCCCC1)C(=O)NC1(C#N)CCCCC1 ZINC000009959434 562977904 /nfs/dbraw/zinc/97/79/04/562977904.db2.gz QNOXQNGOHRFUNY-SFHVURJKSA-N 0 0 439.556 3.979 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 ZINC000015952566 563020412 /nfs/dbraw/zinc/02/04/12/563020412.db2.gz KVCSUMAPDCMDIH-QFIPXVFZSA-N 0 0 446.507 3.736 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000102486644 568621295 /nfs/dbraw/zinc/62/12/95/568621295.db2.gz JSAGJRRYEXBUMK-HOGKFDNTSA-N 0 0 438.524 3.883 50 30 IHEARN N#Cc1ccc(CN2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1 ZINC000025066505 568626926 /nfs/dbraw/zinc/62/69/26/568626926.db2.gz DOHFYTUSNGVVGG-UHFFFAOYSA-N 0 0 446.473 3.665 50 30 IHEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2 ZINC000000946862 568643520 /nfs/dbraw/zinc/64/35/20/568643520.db2.gz FQILHDBIRMPTQZ-UHFFFAOYSA-N 0 0 429.567 3.925 50 30 IHEARN CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000001002753 568649777 /nfs/dbraw/zinc/64/97/77/568649777.db2.gz JTMOQIUFOBBAGV-UHFFFAOYSA-N 0 0 438.376 3.604 50 30 IHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cnn(C)c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001088169 568658413 /nfs/dbraw/zinc/65/84/13/568658413.db2.gz FVBRIGWUNAIOLS-UUOWRZLLSA-N 0 0 439.519 3.815 50 30 IHEARN O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000015161912 568731895 /nfs/dbraw/zinc/73/18/95/568731895.db2.gz YGXNCHAYEZBJPV-UVKJQNLVSA-N 0 0 431.817 3.750 50 30 IHEARN COc1ccc(C(=O)C2=Cc3c(OC)c4c(c(Br)c3CCN2C)OCO4)cc1 ZINC000263585126 568758867 /nfs/dbraw/zinc/75/88/67/568758867.db2.gz FJRZQVJHNQGJEW-UHFFFAOYSA-N 0 0 446.297 3.907 50 30 biogenic IHEARN C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)Cc2ccccc2F)c1 ZINC000072268218 568782995 /nfs/dbraw/zinc/78/29/95/568782995.db2.gz SDXSVHFEDGWATC-PGRDOPGGSA-N 0 0 437.515 3.892 50 30 IHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 ZINC000011996986 568821128 /nfs/dbraw/zinc/82/11/28/568821128.db2.gz INXKVHYNYAWYFR-WZONZLPQSA-N 0 0 434.540 3.973 50 30 IHEARN C=CCOc1cccc(C(=O)N2CCC3(C[C@H]3C(=O)NCCCc3ccncc3)CC2)c1 ZINC000014882185 568827389 /nfs/dbraw/zinc/82/73/89/568827389.db2.gz VXHRKJFKONGCJQ-QHCPKHFHSA-N 0 0 433.552 3.638 50 30 IHEARN C=CCc1ccc(OCC(=O)Nc2cc3c(cc2Br)OCCO3)c(OC)c1 ZINC000016008875 568828830 /nfs/dbraw/zinc/82/88/30/568828830.db2.gz GZRGNSQAJFSDPA-UHFFFAOYSA-N 0 0 434.286 3.975 50 30 IHEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000015913272 568828946 /nfs/dbraw/zinc/82/89/46/568828946.db2.gz RZHMJAFHJNIOQA-QFIPXVFZSA-N 0 0 432.480 3.884 50 30 IHEARN C=CCN(c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1)S(C)(=O)=O ZINC000016248409 568829379 /nfs/dbraw/zinc/82/93/79/568829379.db2.gz DJNJCTSTVXIRKN-UHFFFAOYSA-N 0 0 427.295 3.793 50 30 IHEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000016448586 568829772 /nfs/dbraw/zinc/82/97/72/568829772.db2.gz ZTZDSYUATFIHHR-UHFFFAOYSA-N 0 0 449.532 3.964 50 30 IHEARN C=CCNC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 ZINC000017003780 568830423 /nfs/dbraw/zinc/83/04/23/568830423.db2.gz HPDOIQSJMIRPLV-ZDUSSCGKSA-N 0 0 444.358 3.875 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000016902584 568830427 /nfs/dbraw/zinc/83/04/27/568830427.db2.gz PACAABYYDRDDQR-OAQYLSRUSA-N 0 0 428.536 3.753 50 30 IHEARN C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 ZINC000001123602 568833112 /nfs/dbraw/zinc/83/31/12/568833112.db2.gz YEMRNVNEKHAYRY-SFHVURJKSA-N 0 0 429.929 3.866 50 30 IHEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001010076 568838148 /nfs/dbraw/zinc/83/81/48/568838148.db2.gz HFJTWOKRPYXTLB-JOCHJYFZSA-N 0 0 449.507 3.714 50 30 IHEARN CC(=O)NCc1ccc(C(=O)NC(=NCc2ccccn2)Nc2cccc(Cl)c2C)cc1 ZINC000015828044 568841096 /nfs/dbraw/zinc/84/10/96/568841096.db2.gz BPSRRNDGOBKJBI-UHFFFAOYSA-N 0 0 449.942 3.887 50 30 IHEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 ZINC000024612959 568860637 /nfs/dbraw/zinc/86/06/37/568860637.db2.gz UERQDRFAJMHZHR-UHFFFAOYSA-N 0 0 432.517 3.571 50 30 IHEARN C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OCC ZINC000027022595 568863045 /nfs/dbraw/zinc/86/30/45/568863045.db2.gz DSNAOPMVTGUJFQ-CSEDCYJQSA-N 0 0 431.517 3.833 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000217602183 568883429 /nfs/dbraw/zinc/88/34/29/568883429.db2.gz NAENSSYXXUOWNC-MORSLUCNSA-N 0 0 443.546 3.743 50 30 IHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000102787709 568900902 /nfs/dbraw/zinc/90/09/02/568900902.db2.gz QQKPQMIGSJEHME-HEHNFIMWSA-N 0 0 436.331 3.514 50 30 IHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001826585 568915893 /nfs/dbraw/zinc/91/58/93/568915893.db2.gz YLBLZGCXPLHYJK-BOPFTXTBSA-N 0 0 441.490 3.706 50 30 IHEARN C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cccc2ccccc21 ZINC000016495071 568919360 /nfs/dbraw/zinc/91/93/60/568919360.db2.gz QYHKXPCSURKMNA-SFHVURJKSA-N 0 0 447.560 3.990 50 30 IHEARN COc1ccc([C@H](C#N)N2CCN(C(=O)CN(C)Cc3ccc4ccccc4c3)CC2)cc1 ZINC000010025492 569151526 /nfs/dbraw/zinc/15/15/26/569151526.db2.gz MJKPCPLCFVPSFV-SANMLTNESA-N 0 0 442.563 3.689 50 30 IHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)ccc2OC)C2C(=O)CCCC2=N3)cc1 ZINC000016954858 569167628 /nfs/dbraw/zinc/16/76/28/569167628.db2.gz GHFFCYZCRDJLGB-QFIPXVFZSA-N 0 0 432.480 3.993 50 30 IHEARN CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191887 569190618 /nfs/dbraw/zinc/19/06/18/569190618.db2.gz XFJHEMDMGIKTPT-DYZYQPBXSA-N 0 0 433.452 3.724 50 30 IHEARN COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F ZINC000002191777 569190673 /nfs/dbraw/zinc/19/06/73/569190673.db2.gz SOXHNLBSXAJLRC-XTZNXHDOSA-N 0 0 441.431 3.611 50 30 IHEARN Cc1cccc2c3nnc(N=NCc4cc(I)ccc4O)nc3[nH]c21 ZINC000252596779 569193287 /nfs/dbraw/zinc/19/32/87/569193287.db2.gz CMKLSJNEXVNPGC-UHFFFAOYSA-N 0 0 444.236 3.571 50 30 IHEARN CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccccc2)C[C@]1(C)O ZINC000252599771 569193494 /nfs/dbraw/zinc/19/34/94/569193494.db2.gz DLNWQENGZDNWIT-MTQWNXOMSA-N 0 0 438.524 3.752 50 30 IHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)SC1=Nc1ccc(C)cc1 ZINC000252607842 569195220 /nfs/dbraw/zinc/19/52/20/569195220.db2.gz HFGZOKLLCUOUSD-LJQANCHMSA-N 0 0 425.510 3.901 50 30 IHEARN O=[N+]([O-])c1ccc(C=NN=c2nc(N3CCCCCC3)[nH]c(N3CCCCCC3)n2)o1 ZINC000252629426 569203954 /nfs/dbraw/zinc/20/39/54/569203954.db2.gz UFPPTMYOHYTKTC-UHFFFAOYSA-N 0 0 428.497 3.580 50 30 IHEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 ZINC000002220032 569204277 /nfs/dbraw/zinc/20/42/77/569204277.db2.gz CPVFLPFVPGVEEZ-RWPZCVJISA-N 0 0 444.539 3.902 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 ZINC000195752935 569262892 /nfs/dbraw/zinc/26/28/92/569262892.db2.gz UIDDXYTVTPXDPS-OYYNGEPBSA-N 0 0 431.916 3.905 50 30 IHEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1 ZINC000253369957 569263991 /nfs/dbraw/zinc/26/39/91/569263991.db2.gz KNFCDTPRASSALT-SXLOBPIMSA-N 0 0 428.458 3.801 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c(C)c1 ZINC000009222993 569294531 /nfs/dbraw/zinc/29/45/31/569294531.db2.gz ZQLKKNQQBHPPCC-XAYXJRQQSA-N 0 0 425.492 3.597 50 30 IHEARN COc1ccccc1/C=C/C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000009463999 569296522 /nfs/dbraw/zinc/29/65/22/569296522.db2.gz NRCJHRQGTNSAQQ-ZHACJKMWSA-N 0 0 433.464 3.822 50 30 IHEARN COCCCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c1=O ZINC000002413673 569301140 /nfs/dbraw/zinc/30/11/40/569301140.db2.gz LZWJHCFFJTWROR-MFKUBSTISA-N 0 0 426.480 3.522 50 30 IHEARN COc1ccc(CNC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1 ZINC000013145569 569311564 /nfs/dbraw/zinc/31/15/64/569311564.db2.gz OAYMZZJKOQAHGH-UHFFFAOYSA-N 0 0 446.532 3.931 50 30 IHEARN O=C(Nc1ccnn1[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000328596737 569318019 /nfs/dbraw/zinc/31/80/19/569318019.db2.gz WSLZTXXREXQPJM-QGZVFWFLSA-N 0 0 436.493 3.690 50 30 IHEARN CCC[C@@H]1CN(C(=O)CCc2ccc(C#N)cc2)CCN1C(=O)CCc1ccc(C#N)cc1 ZINC000079056194 569323689 /nfs/dbraw/zinc/32/36/89/569323689.db2.gz OCWUXPNRDPOQJU-RUZDIDTESA-N 0 0 442.563 3.835 50 30 IHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000020008419 569332284 /nfs/dbraw/zinc/33/22/84/569332284.db2.gz AQPKZZBDXOYJBH-UHFFFAOYSA-N 0 0 429.402 3.627 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020309150 569359608 /nfs/dbraw/zinc/35/96/08/569359608.db2.gz MBJCWKDYESMLJZ-SFHVURJKSA-N 0 0 435.307 3.839 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3[O-])=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309360 569359663 /nfs/dbraw/zinc/35/96/63/569359663.db2.gz NEAGWKQVPJHFAI-QFIPXVFZSA-N 0 0 446.503 3.694 50 30 IHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccc(F)cc1 ZINC000020309376 569359753 /nfs/dbraw/zinc/35/97/53/569359753.db2.gz PFKRVWMXTNLBDG-OAQYLSRUSA-N 0 0 434.467 3.824 50 30 IHEARN CCOc1cc(/C=C\C(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)ccc1OC ZINC000096188168 569386222 /nfs/dbraw/zinc/38/62/22/569386222.db2.gz WOCYSXAGIUKTIV-KOTDBNOLSA-N 0 0 437.521 3.519 50 30 IHEARN C=CCN1C2=C(C(=O)N(CCC(=O)Nc3ccc(F)cc3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000096279683 569389413 /nfs/dbraw/zinc/38/94/13/569389413.db2.gz MGKPSJCWIWFWEQ-QHCPKHFHSA-N 0 0 448.498 3.512 50 30 IHEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000096346555 569397206 /nfs/dbraw/zinc/39/72/06/569397206.db2.gz SEHURMBCXDCBHO-UXHICEINSA-N 0 0 428.492 3.868 50 30 IHEARN CN=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000097020897 569402761 /nfs/dbraw/zinc/40/27/61/569402761.db2.gz LMQIIWLWNXNIJQ-OAHLLOKOSA-N 0 0 436.306 3.860 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000002486989 569405080 /nfs/dbraw/zinc/40/50/80/569405080.db2.gz WXOAECGUIYUUCH-HXUWFJFHSA-N 0 0 430.526 3.863 50 30 IHEARN C=CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002486974 569405081 /nfs/dbraw/zinc/40/50/81/569405081.db2.gz SZWVTWKTRMMXOM-HXUWFJFHSA-N 0 0 430.526 3.862 50 30 IHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1Cl ZINC000027988920 569405543 /nfs/dbraw/zinc/40/55/43/569405543.db2.gz SPDCLBIZTUVRLC-FQEVSTJZSA-N 0 0 445.899 3.972 50 30 IHEARN Cc1sc2nc(SCC(=O)N(C)CCC#N)n(Cc3ccccc3)c(=O)c2c1C ZINC000002642645 569413811 /nfs/dbraw/zinc/41/38/11/569413811.db2.gz PRBKCOUZHPYJHU-UHFFFAOYSA-N 0 0 426.567 3.587 50 30 IHEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NCCCc2nc3ccccc3[nH]2)CC1 ZINC000028938214 569423594 /nfs/dbraw/zinc/42/35/94/569423594.db2.gz PSOXPUGCLXXLCU-UHFFFAOYSA-N 0 0 444.495 3.648 50 30 IHEARN C=CCn1c(-c2ccncc2)nn(CN(C)CCc2ccc(OC)c(OC)c2)c1=S ZINC000003291132 569444433 /nfs/dbraw/zinc/44/44/33/569444433.db2.gz WDYMHAYXYGTCMA-UHFFFAOYSA-N 0 0 425.558 3.811 50 30 IHEARN N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1 ZINC000003315391 569445724 /nfs/dbraw/zinc/44/57/24/569445724.db2.gz GIEYTJYHPMWCKL-UHFFFAOYSA-N 0 0 438.075 3.879 50 30 IHEARN COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2OC)cc1 ZINC000003339442 569446752 /nfs/dbraw/zinc/44/67/52/569446752.db2.gz RLFYNFVJODHQTB-UHFFFAOYSA-N 0 0 431.448 3.845 50 30 IHEARN N#Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2 ZINC000003345668 569447087 /nfs/dbraw/zinc/44/70/87/569447087.db2.gz GOTVLQYNTRDDST-UHFFFAOYSA-N 0 0 435.958 3.799 50 30 IHEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(c2ccccc2)c2ccccc2)cc1 ZINC000031380620 569456177 /nfs/dbraw/zinc/45/61/77/569456177.db2.gz KLLQSDDITNNUMQ-IBGZPJMESA-N 0 0 432.545 3.549 50 30 IHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCCC(=O)c2c(C)nc3n(c2=O)CCCC3)n1 ZINC000032095733 569459805 /nfs/dbraw/zinc/45/98/05/569459805.db2.gz KQHUWCUHEONDBX-UHFFFAOYSA-N 0 0 436.459 3.847 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1 ZINC000038486963 569462851 /nfs/dbraw/zinc/46/28/51/569462851.db2.gz PZARSXQJKPKJAQ-UHFFFAOYSA-N 0 0 425.477 3.646 50 30 IHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000008767463 569474873 /nfs/dbraw/zinc/47/48/73/569474873.db2.gz FPALGGBFBILEGQ-UHFFFAOYSA-N 0 0 434.861 3.675 50 30 IHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(Cl)cc2)S1 ZINC000008836239 569477993 /nfs/dbraw/zinc/47/79/93/569477993.db2.gz HEMSFUWBFLKVIR-FQIOEHTJSA-N 0 0 430.917 3.689 50 30 IHEARN Cc1cccnc1NC(=O)C1CCN([C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000040149592 569492510 /nfs/dbraw/zinc/49/25/10/569492510.db2.gz PWPSWVZLPHEYRV-HNNXBMFYSA-N 0 0 425.920 3.593 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1 ZINC000009008912 569496261 /nfs/dbraw/zinc/49/62/61/569496261.db2.gz ANPMUMMLZVUAIG-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN COc1ccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)cc1 ZINC000009117686 569503196 /nfs/dbraw/zinc/50/31/96/569503196.db2.gz ZJCYIBGBTFUCRT-UHFFFAOYSA-N 0 0 439.475 3.522 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cc(C)cc(C)c1 ZINC000009192551 569510769 /nfs/dbraw/zinc/51/07/69/569510769.db2.gz IGBXEULWUVBSEC-XAYXJRQQSA-N 0 0 425.492 3.597 50 30 IHEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3c3ccccc23)cc1 ZINC000009222697 569512792 /nfs/dbraw/zinc/51/27/92/569512792.db2.gz JWJILEPVYSAFSE-UHFFFAOYSA-N 0 0 445.500 3.937 50 30 IHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009263314 569517131 /nfs/dbraw/zinc/51/71/31/569517131.db2.gz YZHHUWRQLIQJGI-LBPRGKRZSA-N 0 0 431.543 3.724 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009272956 569517972 /nfs/dbraw/zinc/51/79/72/569517972.db2.gz LUSQQUXHQXZVEY-NRFANRHFSA-N 0 0 435.432 3.781 50 30 IHEARN CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(OC)cc2)C1=O ZINC000009296182 569520391 /nfs/dbraw/zinc/52/03/91/569520391.db2.gz GZXQFFZKRXXKJV-AQTBWJFISA-N 0 0 439.489 3.565 50 30 IHEARN C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 ZINC000009304057 569521147 /nfs/dbraw/zinc/52/11/47/569521147.db2.gz JFGJKMQYZHXMNH-CYBMUJFWSA-N 0 0 430.559 3.631 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4ccco4)c3ncn2n1 ZINC000009306660 569521352 /nfs/dbraw/zinc/52/13/52/569521352.db2.gz UWRACZZZHOFVQJ-OPEKNORGSA-N 0 0 430.468 3.896 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4cccnc4)c3ncn2n1 ZINC000009344304 569524025 /nfs/dbraw/zinc/52/40/25/569524025.db2.gz POSLEFZHNAIUAN-KKMKTNMSSA-N 0 0 441.495 3.698 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(C)nn4[C@H]3c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000009427280 569533303 /nfs/dbraw/zinc/53/33/03/569533303.db2.gz XIBJCBREHOKPGN-AOMKIAJQSA-N 0 0 431.452 3.919 50 30 IHEARN COC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Br)s3)sc2C1 ZINC000009446675 569535939 /nfs/dbraw/zinc/53/59/39/569535939.db2.gz SJQGJADRYCOUCF-UHFFFAOYSA-N 0 0 426.317 3.821 50 30 IHEARN CCN(CC)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000009452893 569536522 /nfs/dbraw/zinc/53/65/22/569536522.db2.gz NUYDBNSIIXYZLT-VMDIXPSDSA-N 0 0 449.642 3.715 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c(C)c1 ZINC000009463700 569537477 /nfs/dbraw/zinc/53/74/77/569537477.db2.gz WHZOZGNBKAMHMO-BYNJWEBRSA-N 0 0 439.519 3.987 50 30 IHEARN COC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3 ZINC000009487702 569539806 /nfs/dbraw/zinc/53/98/06/569539806.db2.gz ZWMAAHWZFAQHIP-UHFFFAOYSA-N 0 0 437.525 3.769 50 30 IHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1C#N ZINC000009507985 569542206 /nfs/dbraw/zinc/54/22/06/569542206.db2.gz IWCCNHRAKQDCOF-UHFFFAOYSA-N 0 0 428.558 3.984 50 30 IHEARN Cc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)o2)cc1 ZINC000009509465 569542572 /nfs/dbraw/zinc/54/25/72/569542572.db2.gz UGENJOKFDXDJHF-UHFFFAOYSA-N 0 0 436.493 3.855 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000009589430 569549941 /nfs/dbraw/zinc/54/99/41/569549941.db2.gz BKZNRPGLCRGZGT-UHFFFAOYSA-N 0 0 436.258 3.964 50 30 IHEARN C=CCN(C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C)c1nc2c(s1)CCCC2 ZINC000009671797 569558605 /nfs/dbraw/zinc/55/86/05/569558605.db2.gz WQFNONXFOZOABL-UHFFFAOYSA-N 0 0 445.610 3.948 50 30 IHEARN C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000009944568 569574108 /nfs/dbraw/zinc/57/41/08/569574108.db2.gz SNMHXADXZBPPJC-CYBMUJFWSA-N 0 0 433.603 3.631 50 30 IHEARN COc1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000009988311 569576857 /nfs/dbraw/zinc/57/68/57/569576857.db2.gz ZSEXKIUYPPSGOO-UHFFFAOYSA-N 0 0 440.554 3.604 50 30 IHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1 ZINC000046017523 518328365 /nfs/dbraw/zinc/32/83/65/518328365.db2.gz YZRXORQNRYTMFS-IBGZPJMESA-N 0 0 449.507 3.698 50 30 IHEARN CC(C)(C)C1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)[C@H](O)c2ccccc2)N1 ZINC000012381345 518599823 /nfs/dbraw/zinc/59/98/23/518599823.db2.gz BTVWJUMBRVINOZ-DOMZBBRYSA-N 0 0 444.347 3.876 50 30 IHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCC(C(=O)OC)CC3)c(C)c2cc1Cl ZINC000013629259 518610719 /nfs/dbraw/zinc/61/07/19/518610719.db2.gz UTFADHYLTQTUMX-UHFFFAOYSA-N 0 0 447.915 3.664 50 30 IHEARN C=CCN(C(=O)Cn1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O)c1ccccc1 ZINC000064842555 518736150 /nfs/dbraw/zinc/73/61/50/518736150.db2.gz CEGDEUJEHWZXCD-UHFFFAOYSA-N 0 0 430.464 3.588 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)NCC ZINC000036124078 518752901 /nfs/dbraw/zinc/75/29/01/518752901.db2.gz VPZHULPZTJFMMS-IBGZPJMESA-N 0 0 427.570 3.779 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)C1CC1 ZINC000036121803 518753872 /nfs/dbraw/zinc/75/38/72/518753872.db2.gz LLOIYYDHKRIXJX-HXUWFJFHSA-N 0 0 428.529 3.817 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=S)NCC ZINC000036040629 518793442 /nfs/dbraw/zinc/79/34/42/518793442.db2.gz ASFIIHJIMWJUAS-UHFFFAOYSA-N 0 0 448.658 3.704 50 30 IHEARN C=CCNC(=O)C1CCN(C(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000013352095 518884637 /nfs/dbraw/zinc/88/46/37/518884637.db2.gz RENKIKUDTANQLZ-UHFFFAOYSA-N 0 0 425.916 3.747 50 30 IHEARN C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1=O ZINC000014887427 518944725 /nfs/dbraw/zinc/94/47/25/518944725.db2.gz VRQGBNRDAQJXFT-QGZVFWFLSA-N 0 0 449.938 3.957 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nnc1-c1ccoc1C ZINC000023534127 519214398 /nfs/dbraw/zinc/21/43/98/519214398.db2.gz AVYRTYMDXGOICH-UHFFFAOYSA-N 0 0 440.481 3.695 50 30 IHEARN C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1[C@H]1COc2ccccc2O1 ZINC000009730399 519248636 /nfs/dbraw/zinc/24/86/36/519248636.db2.gz HDVPRNRIYLDRHM-OAHLLOKOSA-N 0 0 439.522 3.567 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccncc1 ZINC000008753267 519258107 /nfs/dbraw/zinc/25/81/07/519258107.db2.gz VLIXKQPJRVGHRR-OAHLLOKOSA-N 0 0 433.537 3.799 50 30 IHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cc(F)ccc2F)c1C ZINC000064813841 519269141 /nfs/dbraw/zinc/26/91/41/519269141.db2.gz OVJJVIVNKACOPW-UHFFFAOYSA-N 0 0 449.461 3.820 50 30 IHEARN C=CCn1c2nnc(Nc3ccc([C@H](O)OCC)cc3)n2c2sc3c(c2c1=O)CCC3 ZINC000057505453 519274287 /nfs/dbraw/zinc/27/42/87/519274287.db2.gz QQOBDKGENGKIKT-HXUWFJFHSA-N 0 0 437.525 3.551 50 30 IHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1 ZINC000032972493 519709583 /nfs/dbraw/zinc/70/95/83/519709583.db2.gz LTFQKXRDMSKLTH-UHFFFAOYSA-N 0 0 432.528 3.702 50 30 IHEARN CC(C)c1cc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)nn1-c1ccncc1 ZINC000089893347 519832765 /nfs/dbraw/zinc/83/27/65/519832765.db2.gz NIDWFIHIKBXBJK-GOSISDBHSA-N 0 0 431.496 3.883 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020442132 519839519 /nfs/dbraw/zinc/83/95/19/519839519.db2.gz FIVSRGPVXPMJLG-HSZRJFAPSA-N 0 0 449.551 3.506 50 30 IHEARN CCCCCCCn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100171758 520072747 /nfs/dbraw/zinc/07/27/47/520072747.db2.gz YORPGQGOTVYZIN-AFUMVMLFSA-N 0 0 430.940 3.883 50 30 biogenic IHEARN CC1(C)CC(=O)C(=CN[C@H]2[C@@H](c3ccccc3)n3ncnc3N[C@H]2c2ccccc2)C(=O)C1 ZINC000101299280 520253881 /nfs/dbraw/zinc/25/38/81/520253881.db2.gz ZKVGZJGFVDAIGY-RBZQAINGSA-N 0 0 441.535 3.835 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 ZINC000095950918 520329031 /nfs/dbraw/zinc/32/90/31/520329031.db2.gz LSARXZFYIICSGG-JOCHJYFZSA-N 0 0 446.507 3.736 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000000628700 520496059 /nfs/dbraw/zinc/49/60/59/520496059.db2.gz JXULHOCZGVHXOM-NRFANRHFSA-N 0 0 429.513 3.880 50 30 IHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036257836 520535009 /nfs/dbraw/zinc/53/50/09/520535009.db2.gz GLCQPLWXDSOWOY-WOJGMQOQSA-N 0 0 427.478 3.953 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)c(OC)cc2OC)C1=O ZINC000012610368 520536542 /nfs/dbraw/zinc/53/65/42/520536542.db2.gz TWQWAKJHOMRUMH-UNOMPAQXSA-N 0 0 425.437 3.539 50 30 IHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(Cl)c3c(c2)OCCO3)C1=O ZINC000096920000 520536975 /nfs/dbraw/zinc/53/69/75/520536975.db2.gz XYURFPSOFIWBMA-LFIBNONCSA-N 0 0 427.840 3.938 50 30 IHEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 ZINC000000815935 520795590 /nfs/dbraw/zinc/79/55/90/520795590.db2.gz DWMQTIUHYJUYHR-NRFANRHFSA-N 0 0 432.923 3.942 50 30 IHEARN CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000011879832 521178570 /nfs/dbraw/zinc/17/85/70/521178570.db2.gz RNUDTNLCMBPTIT-ZQDAFOGCSA-N 0 0 425.525 3.914 50 30 IHEARN CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F ZINC000020230303 521427348 /nfs/dbraw/zinc/42/73/48/521427348.db2.gz FITGQXXEPJPWLF-UHFFFAOYSA-N 0 0 447.417 3.503 50 30 IHEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C)c3)CC(=O)N2C)cc1 ZINC000018106427 521463746 /nfs/dbraw/zinc/46/37/46/521463746.db2.gz URQUGTZPXFXYAK-LWVPEANGSA-N 0 0 425.510 3.762 50 30 IHEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000012469353 521510390 /nfs/dbraw/zinc/51/03/90/521510390.db2.gz CHNJASYDKNWQBP-UEAMBXKFSA-N 0 0 443.500 3.983 50 30 IHEARN CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000012438242 521511349 /nfs/dbraw/zinc/51/13/49/521511349.db2.gz IMUYHLFFAOLDIQ-DPBNUBQISA-N 0 0 446.550 3.693 50 30 IHEARN CCS(=O)(=O)c1ccc2oc(SCC(=O)N(CCC#N)c3ccccc3)nc2c1 ZINC000003269574 521690782 /nfs/dbraw/zinc/69/07/82/521690782.db2.gz ICWULARMZNQWGK-UHFFFAOYSA-N 0 0 429.523 3.660 50 30 IHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000066091529 521705559 /nfs/dbraw/zinc/70/55/59/521705559.db2.gz TXMVULZQCHCRCP-NRFANRHFSA-N 0 0 425.481 3.796 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 ZINC000033936429 521710201 /nfs/dbraw/zinc/71/02/01/521710201.db2.gz VQCAPNGENLQDQI-FXHACXQTSA-N 0 0 449.594 3.657 50 30 IHEARN CCNC(=O)COc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1OC ZINC000012798259 521738476 /nfs/dbraw/zinc/73/84/76/521738476.db2.gz VUMKXJUKGUESPF-RIYZIHGNSA-N 0 0 446.297 3.631 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)C ZINC000019633382 521991200 /nfs/dbraw/zinc/99/12/00/521991200.db2.gz LJIZXXIJFMYXOJ-RGVLZGJSSA-N 0 0 441.347 3.866 50 30 IHEARN COC(=O)c1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(OC)cc4)CC(=O)C32)cc1 ZINC000020738418 522166958 /nfs/dbraw/zinc/16/69/58/522166958.db2.gz WCGWATUZAVCABZ-KKSFZXQISA-N 0 0 446.463 3.844 50 30 IHEARN CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1cccc(C#N)c1 ZINC000012798581 522414312 /nfs/dbraw/zinc/41/43/12/522414312.db2.gz INUWUDURVJYARD-UHFFFAOYSA-N 0 0 427.526 3.529 50 30 IHEARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000012753281 522504079 /nfs/dbraw/zinc/50/40/79/522504079.db2.gz ROGFJBQEASJFQV-UHFFFAOYSA-N 0 0 444.885 3.914 50 30 IHEARN CN(CCC#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 ZINC000012539219 522670690 /nfs/dbraw/zinc/67/06/90/522670690.db2.gz LXXHPKMEYAGAEU-UHFFFAOYSA-N 0 0 426.929 3.562 50 30 IHEARN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000006136391 522955507 /nfs/dbraw/zinc/95/55/07/522955507.db2.gz BTLLDWUIUBBWFG-NRFANRHFSA-N 0 0 434.423 3.713 50 30 IHEARN COc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1OC ZINC000012761629 523187740 /nfs/dbraw/zinc/18/77/40/523187740.db2.gz JQNYBIPPCVZAIE-UHFFFAOYSA-N 0 0 448.548 3.657 50 30 IHEARN COc1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1OC ZINC000013598444 523447114 /nfs/dbraw/zinc/44/71/14/523447114.db2.gz JHLSEHICKZNTCO-CIAFOILYSA-N 0 0 446.554 3.524 50 30 IHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 ZINC000040134727 523785538 /nfs/dbraw/zinc/78/55/38/523785538.db2.gz ZFNNSKNYJBXDKI-QJOMJCCJSA-N 0 0 427.860 3.683 50 30 IHEARN COc1ccc(C)cc1-n1nnnc1SCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000033560056 523800459 /nfs/dbraw/zinc/80/04/59/523800459.db2.gz KJMXDZVMWOACBI-FYJGNVAPSA-N 0 0 435.553 3.952 50 30 IHEARN CN(C)/C=C1/S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(C2CCCCC2)C1=O ZINC000105770107 523967741 /nfs/dbraw/zinc/96/77/41/523967741.db2.gz PSLQEVQSCQLENB-CASCGJKVSA-N 0 0 427.979 3.696 50 30 IHEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(N(C)C)cc3)C(=O)N2CC)cc1 ZINC000013843775 524009838 /nfs/dbraw/zinc/00/98/38/524009838.db2.gz AMWJIZNDVJYGCZ-BLFRMDKKSA-N 0 0 443.594 3.996 50 30 IHEARN CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020101039 524052684 /nfs/dbraw/zinc/05/26/84/524052684.db2.gz VHAQDAGMPLAUAM-NRFANRHFSA-N 0 0 440.565 3.611 50 30 IHEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)c(F)c2)cc1OC ZINC000040139764 524074752 /nfs/dbraw/zinc/07/47/52/524074752.db2.gz SNSRFNPHAMVLJX-UXBLZVDNSA-N 0 0 426.488 3.846 50 30 IHEARN Cc1cc(C)n(-c2nc(N=NCc3ccc4c(c3)OCO4)nc(Nc3ccc(C)cc3)n2)n1 ZINC000008456370 524498350 /nfs/dbraw/zinc/49/83/50/524498350.db2.gz GROADNWJUIWKQA-WYMPLXKRSA-N 0 0 442.483 3.901 50 30 IHEARN COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1Cc1cccnc1 ZINC000013730758 524748085 /nfs/dbraw/zinc/74/80/85/524748085.db2.gz KMUFUHQYBQTQQO-LJQANCHMSA-N 0 0 435.505 3.942 50 30 IHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102542671 524889530 /nfs/dbraw/zinc/88/95/30/524889530.db2.gz GWSRKDBLDLIWTQ-HOGKFDNTSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000009559926 524913003 /nfs/dbraw/zinc/91/30/03/524913003.db2.gz HFELAMOWANQNQS-CRAIPNDOSA-N 0 0 437.492 3.725 50 30 IHEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000021252070 525894926 /nfs/dbraw/zinc/89/49/26/525894926.db2.gz RMOSGHNUSIKYCL-GFCCVEGCSA-N 0 0 435.358 3.621 50 30 IHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000012698684 525927123 /nfs/dbraw/zinc/92/71/23/525927123.db2.gz XVSMKRPQIICSQZ-KRWDZBQOSA-N 0 0 427.526 3.529 50 30 IHEARN C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2C)c1 ZINC000040146454 525951230 /nfs/dbraw/zinc/95/12/30/525951230.db2.gz XUQROTVKIODPLE-PJXFJRINSA-N 0 0 429.542 3.686 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000095393471 526021079 /nfs/dbraw/zinc/02/10/79/526021079.db2.gz XINGWACGNHAXMJ-OAQYLSRUSA-N 0 0 446.463 3.768 50 30 IHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000095393472 526021343 /nfs/dbraw/zinc/02/13/43/526021343.db2.gz XINGWACGNHAXMJ-NRFANRHFSA-N 0 0 446.463 3.768 50 30 IHEARN Cc1ccc2c(c1)O[C@H](c1cc(Br)cc3c1OCOC3)C/C2=N\NC(N)=S ZINC000009357389 526176173 /nfs/dbraw/zinc/17/61/73/526176173.db2.gz KRXQAUHVNXDCGI-HINJULBWSA-N 0 0 448.342 3.685 50 30 IHEARN N#CCCSc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000095944759 526463858 /nfs/dbraw/zinc/46/38/58/526463858.db2.gz PPFVUIRSFXGITL-GOSISDBHSA-N 0 0 433.530 3.623 50 30 IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000012323155 526485203 /nfs/dbraw/zinc/48/52/03/526485203.db2.gz RYEFSGQHKKEJGU-JOCHJYFZSA-N 0 0 446.507 3.987 50 30 IHEARN N#Cc1c2c(c(NCc3ccccc3)nc1NCCCO)CN(Cc1ccccc1)CC2 ZINC000020791249 526531370 /nfs/dbraw/zinc/53/13/70/526531370.db2.gz OGVFWKJUFOQUTG-UHFFFAOYSA-N 0 0 427.552 3.918 50 30 IHEARN N#Cc1ccc(CN2CCN(CC(=O)N[C@@H](c3cccs3)c3ccccc3)CC2)cc1 ZINC000022787907 526614784 /nfs/dbraw/zinc/61/47/84/526614784.db2.gz BZONFBCGVGPYAC-RUZDIDTESA-N 0 0 430.577 3.643 50 30 IHEARN N#Cc1ccc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000012848503 526650782 /nfs/dbraw/zinc/65/07/82/526650782.db2.gz ZKZNFDGLUWAQAP-UHFFFAOYSA-N 0 0 437.853 3.776 50 30 IHEARN N#Cc1cccc(Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)c1 ZINC000023968795 526714021 /nfs/dbraw/zinc/71/40/21/526714021.db2.gz PKEMJZCMKUMABA-UHFFFAOYSA-N 0 0 448.573 3.939 50 30 IHEARN N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O ZINC000012469410 526735619 /nfs/dbraw/zinc/73/56/19/526735619.db2.gz VKGFICUKVQMRBB-QPEQYQDCSA-N 0 0 436.230 3.992 50 30 IHEARN N=C(NN=Cc1ccccc1F)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013575292 526825358 /nfs/dbraw/zinc/82/53/58/526825358.db2.gz GIRNHMIRISEXPA-WPZNHYQYSA-N 0 0 449.305 3.512 50 30 IHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000095395307 526832177 /nfs/dbraw/zinc/83/21/77/526832177.db2.gz ZZASQPHQPMLBOX-GOSISDBHSA-N 0 0 438.465 3.521 50 30 IHEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1ccccn1 ZINC000020575735 527137895 /nfs/dbraw/zinc/13/78/95/527137895.db2.gz YGJRRDHRTITCGI-PDGQHHTCSA-N 0 0 445.953 3.960 50 30 IHEARN Cc1nn(-c2nc(C)cc(C)n2)c(C)c1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024749839 527569277 /nfs/dbraw/zinc/56/92/77/527569277.db2.gz LKIMYRSXRCDRGU-UHFFFAOYSA-N 0 0 441.457 3.625 50 30 IHEARN CC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(C)=O ZINC000000653424 555523777 /nfs/dbraw/zinc/52/37/77/555523777.db2.gz VCYYLYKRYQTPKX-UHFFFAOYSA-N 0 0 440.917 3.920 50 30 IHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1 ZINC000000657844 555525719 /nfs/dbraw/zinc/52/57/19/555525719.db2.gz OMGMNKCDVNCAPR-LFVJCYFKSA-N 0 0 438.505 3.925 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I ZINC000000676853 555535183 /nfs/dbraw/zinc/53/51/83/555535183.db2.gz HTHUZXXKFWUPFA-QGZVFWFLSA-N 0 0 437.277 3.822 50 30 IHEARN COc1cc(Br)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000000696049 555542577 /nfs/dbraw/zinc/54/25/77/555542577.db2.gz BGVIGVDTTHOAER-IBGZPJMESA-N 0 0 447.354 3.985 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000000809884 555560665 /nfs/dbraw/zinc/56/06/65/555560665.db2.gz GVAPYZLSTQJDEF-NRFANRHFSA-N 0 0 435.476 3.844 50 30 IHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001204507 555679991 /nfs/dbraw/zinc/67/99/91/555679991.db2.gz KIHHDVCNOLZXOE-BXKMTCNYSA-N 0 0 449.503 3.944 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002055274 555730367 /nfs/dbraw/zinc/73/03/67/555730367.db2.gz VNJPPLNEBVLCTI-JOCHJYFZSA-N 0 0 443.540 3.888 50 30 IHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002399355 555775958 /nfs/dbraw/zinc/77/59/58/555775958.db2.gz WVYBWDZEYVEVTM-WOLHVBPDSA-N 0 0 446.511 3.594 50 30 IHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2cccc(OC)c2)c1=O ZINC000034693333 555806454 /nfs/dbraw/zinc/80/64/54/555806454.db2.gz NMROOWBJPYGKOS-UHFFFAOYSA-N 0 0 444.535 3.889 50 30 IHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000002755430 555811237 /nfs/dbraw/zinc/81/12/37/555811237.db2.gz JMDIWJPQZHBTPW-NRFANRHFSA-N 0 0 437.492 3.587 50 30 biogenic IHEARN CCOc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 ZINC000004763477 556010591 /nfs/dbraw/zinc/01/05/91/556010591.db2.gz KUZRGNMDRJPKED-XWRIVVANSA-N 0 0 441.524 3.650 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006156996 556078515 /nfs/dbraw/zinc/07/85/15/556078515.db2.gz ALDSUHAOECLWOF-QFIPXVFZSA-N 0 0 430.460 3.877 50 30 IHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1 ZINC000008385249 556161190 /nfs/dbraw/zinc/16/11/90/556161190.db2.gz WVWZHTQFVHVJJO-ZABCRHKISA-N 0 0 425.510 3.850 50 30 IHEARN COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1 ZINC000008427493 556169882 /nfs/dbraw/zinc/16/98/82/556169882.db2.gz SAZWCCCPOJQHKH-HZHRSRAPSA-N 0 0 448.487 3.968 50 30 IHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC ZINC000008738302 556205062 /nfs/dbraw/zinc/20/50/62/556205062.db2.gz PRBOUPHUARTLKD-NRFANRHFSA-N 0 0 447.491 3.569 50 30 IHEARN Cc1ccc(S(=O)(=O)N/C(=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000009186055 556250470 /nfs/dbraw/zinc/25/04/70/556250470.db2.gz QZFHQYDLRUNSED-UHFFFAOYSA-N 0 0 440.437 3.868 50 30 IHEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000009311146 556279266 /nfs/dbraw/zinc/27/92/66/556279266.db2.gz BAJTUSTUPXQOOV-WSDLNYQXSA-N 0 0 432.348 3.925 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009353774 556284392 /nfs/dbraw/zinc/28/43/92/556284392.db2.gz KADYCYCAUPMXSV-GOSISDBHSA-N 0 0 430.844 3.863 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000009359887 556285883 /nfs/dbraw/zinc/28/58/83/556285883.db2.gz YRIDARBQQVNXIX-SFHVURJKSA-N 0 0 430.298 3.982 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009374653 556286703 /nfs/dbraw/zinc/28/67/03/556286703.db2.gz RKCYOAYTJPJXBK-SFHVURJKSA-N 0 0 430.298 3.982 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000009374394 556286804 /nfs/dbraw/zinc/28/68/04/556286804.db2.gz YRIDARBQQVNXIX-GOSISDBHSA-N 0 0 430.298 3.982 50 30 IHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1 ZINC000009559878 556298537 /nfs/dbraw/zinc/29/85/37/556298537.db2.gz FTCFCYFBPCFZLK-KBXCAEBGSA-N 0 0 437.492 3.725 50 30 IHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1OC ZINC000009559891 556298576 /nfs/dbraw/zinc/29/85/76/556298576.db2.gz HPTXIZFVIGWJBU-PBHICJAKSA-N 0 0 425.456 3.856 50 30 IHEARN COc1ccc(S(=O)(=O)N/N=C\c2ccc(OCc3ccccc3F)cc2)c(OC)c1 ZINC000032577081 556403379 /nfs/dbraw/zinc/40/33/79/556403379.db2.gz BXVSJFGHVAGRHT-OYKKKHCWSA-N 0 0 444.484 3.734 50 30 IHEARN N#C[C@H](c1nc2ccccc2nc1NCCc1cccnc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032829434 556416221 /nfs/dbraw/zinc/41/62/21/556416221.db2.gz MUVZDSGFMWEWLS-OAQYLSRUSA-N 0 0 447.495 3.857 50 30 IHEARN C=CCn1c(SCCC(=O)NC2CCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000032871049 556472257 /nfs/dbraw/zinc/47/22/57/556472257.db2.gz WEDJRRYZMLQPLP-LJQANCHMSA-N 0 0 428.558 3.908 50 30 IHEARN O=C([N-]S(=O)(=O)Oc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000015306609 556517823 /nfs/dbraw/zinc/51/78/23/556517823.db2.gz MNLPKDSJBRFWGA-LRDDRELGSA-N 0 0 437.345 3.812 50 30 IHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000015880062 556560599 /nfs/dbraw/zinc/56/05/99/556560599.db2.gz VQZRULHHMFSWGP-XMSQKQJNSA-N 0 0 435.476 3.524 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000016193121 556588992 /nfs/dbraw/zinc/58/89/92/556588992.db2.gz WBUJNSIBFIVXDL-FQEVSTJZSA-N 0 0 440.452 3.608 50 30 IHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(F)cc2)cc1 ZINC000032972512 556590998 /nfs/dbraw/zinc/59/09/98/556590998.db2.gz DXIMFCPTXGLFSP-UHFFFAOYSA-N 0 0 436.491 3.533 50 30 IHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016700820 556629710 /nfs/dbraw/zinc/62/97/10/556629710.db2.gz KOHGUYPCBSBIBW-FQEVSTJZSA-N 0 0 440.452 3.608 50 30 IHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCO)cc1 ZINC000016737190 556634000 /nfs/dbraw/zinc/63/40/00/556634000.db2.gz VBGSMGVWGFZEBV-JOCHJYFZSA-N 0 0 437.492 3.611 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000016754006 556638720 /nfs/dbraw/zinc/63/87/20/556638720.db2.gz DHAMZXGUNOHJFT-FQEVSTJZSA-N 0 0 434.473 3.693 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000017247059 556674244 /nfs/dbraw/zinc/67/42/44/556674244.db2.gz DJIIFKQACAAESZ-OAQYLSRUSA-N 0 0 425.481 3.652 50 30 IHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccccc3)s2)cc1 ZINC000100808797 556675786 /nfs/dbraw/zinc/67/57/86/556675786.db2.gz YNDMHGFCOIGGIC-KGENOOAVSA-N 0 0 443.554 3.572 50 30 IHEARN COc1cccc(NC(=NS(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)c1 ZINC000018137061 556684692 /nfs/dbraw/zinc/68/46/92/556684692.db2.gz CALXVEIVKVLRHP-UHFFFAOYSA-N 0 0 425.514 3.679 50 30 IHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1Cl ZINC000018284009 556689107 /nfs/dbraw/zinc/68/91/07/556689107.db2.gz VXUWWDVOLYNZPL-AWEZNQCLSA-N 0 0 426.259 3.545 50 30 biogenic IHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096309646 556760356 /nfs/dbraw/zinc/76/03/56/556760356.db2.gz KRFMPFZHGKIPKI-QFIPXVFZSA-N 0 0 445.475 3.589 50 30 IHEARN Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(=S)c2ccccc2O)cc1 ZINC000003074950 556968319 /nfs/dbraw/zinc/96/83/19/556968319.db2.gz PJPHBCKCFLBBSQ-HYARGMPZSA-N 0 0 426.519 3.768 50 30 IHEARN CCOC(=O)c1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1ccccc1S2(=O)=O ZINC000032943525 557019439 /nfs/dbraw/zinc/01/94/39/557019439.db2.gz KHOHPVJMBUGHOD-UHFFFAOYSA-N 0 0 446.484 3.728 50 30 IHEARN Cc1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)c(C#N)c1C ZINC000010773730 557025880 /nfs/dbraw/zinc/02/58/80/557025880.db2.gz AGIKKFXKZXNXLV-GFCCVEGCSA-N 0 0 444.003 3.991 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1 ZINC000046125565 557037826 /nfs/dbraw/zinc/03/78/26/557037826.db2.gz SUPAVIVGKJDNAJ-UHFFFAOYSA-N 0 0 438.871 3.870 50 30 IHEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046128490 557039068 /nfs/dbraw/zinc/03/90/68/557039068.db2.gz DTCYPJSUOGHNJC-UHFFFAOYSA-N 0 0 432.480 3.650 50 30 IHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Cl)c2C)c1 ZINC000046129986 557039551 /nfs/dbraw/zinc/03/95/51/557039551.db2.gz TYRFGUPZMHNJSY-SFHVURJKSA-N 0 0 428.920 3.984 50 30 IHEARN CCc1ccccc1O[C@@H]1C(=O)N(CC(C)(C)N2CCOCC2)[C@H]1c1ccc(C#N)cc1 ZINC000048235813 557047206 /nfs/dbraw/zinc/04/72/06/557047206.db2.gz NBNPIRVBEMRIHP-ZEQRLZLVSA-N 0 0 433.552 3.562 50 30 IHEARN C=CCn1c(=O)c2cc3c(cc2nc1SCc1nc(-c2ccc(F)cc2)no1)OCO3 ZINC000033279720 557062542 /nfs/dbraw/zinc/06/25/42/557062542.db2.gz SFSGRVJPNURNHG-UHFFFAOYSA-N 0 0 438.440 3.793 50 30 IHEARN Cc1ccc(NC(=O)COc2cccc(/C=N/N3C(=O)c4ccccc4C3=O)c2)cc1C ZINC000098087150 557123642 /nfs/dbraw/zinc/12/36/42/557123642.db2.gz ALFYAEQZNWSOAJ-VULFUBBASA-N 0 0 427.460 3.951 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009068298 557134881 /nfs/dbraw/zinc/13/48/81/557134881.db2.gz CVUSWDABROVLAF-QFIPXVFZSA-N 0 0 446.459 3.583 50 30 IHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000009263387 557184849 /nfs/dbraw/zinc/18/48/49/557184849.db2.gz KACHLPZSARGCRW-KRWDZBQOSA-N 0 0 447.564 3.637 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1 ZINC000100914918 557200237 /nfs/dbraw/zinc/20/02/37/557200237.db2.gz DUKLYTACAROTGN-GIVPXCGWSA-N 0 0 448.450 3.823 50 30 IHEARN CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S ZINC000011614285 557210796 /nfs/dbraw/zinc/21/07/96/557210796.db2.gz OUMOVKGKKKARCN-IIMQCXAKSA-N 0 0 444.626 3.946 50 30 IHEARN C=Cc1ccc(S(=O)(=O)ON2C(=O)C(c3ccccc3)=C(c3ccccc3)C2=O)cc1 ZINC000098086365 557233592 /nfs/dbraw/zinc/23/35/92/557233592.db2.gz GTBVADBCVKQVNS-UHFFFAOYSA-N 0 0 431.469 3.930 50 30 IHEARN COc1ccc(CC(=O)NCC(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1OC ZINC000018194695 557247341 /nfs/dbraw/zinc/24/73/41/557247341.db2.gz DRDCHQZHDJXEDX-SZXQPVLSSA-N 0 0 448.479 3.787 50 30 IHEARN Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200875 557249397 /nfs/dbraw/zinc/24/93/97/557249397.db2.gz ZOVGSZSDIRLJAV-QGHHPUGFSA-N 0 0 426.274 3.632 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)c(OC)c1OC ZINC000018197925 557249701 /nfs/dbraw/zinc/24/97/01/557249701.db2.gz FEHMPLQNCVFKOF-HXPMCKFVSA-N 0 0 438.509 3.781 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc1OC ZINC000018198094 557250132 /nfs/dbraw/zinc/25/01/32/557250132.db2.gz LARLVUJLMICSIW-QRQCRPRQSA-N 0 0 447.451 3.619 50 30 IHEARN COC(=O)c1sccc1-c1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)o1 ZINC000100381954 557259451 /nfs/dbraw/zinc/25/94/51/557259451.db2.gz HZTOJHPPSRPHQA-IBGZPJMESA-N 0 0 427.478 3.936 50 30 IHEARN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(N2)c2ccccc2C1=O ZINC000100415967 557260131 /nfs/dbraw/zinc/26/01/31/557260131.db2.gz YYGPWYKIUJWETF-GOSISDBHSA-N 0 0 427.504 3.547 50 30 IHEARN Cc1cc(=O)oc2cc3c(cc12)[C@@H](C)CC(C)(C)N3CCCC(=O)ON1C(=O)CCC1=O ZINC000100655482 557267497 /nfs/dbraw/zinc/26/74/97/557267497.db2.gz ABNZEGUYPHJPQI-HNNXBMFYSA-N 0 0 440.496 3.581 50 30 IHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314017 557272460 /nfs/dbraw/zinc/27/24/60/557272460.db2.gz ZYCZDIQXFPFVEO-AYWGPLOBSA-N 0 0 443.503 3.960 50 30 IHEARN C=CCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC ZINC000002815565 557313746 /nfs/dbraw/zinc/31/37/46/557313746.db2.gz FPFNKSBSLPHFPM-ZROIWOOFSA-N 0 0 425.304 3.519 50 30 IHEARN COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000102487953 557331331 /nfs/dbraw/zinc/33/13/31/557331331.db2.gz BFDIHBPPVCXQBU-JBCNATCCSA-N 0 0 446.415 3.935 50 30 IHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102486853 557331397 /nfs/dbraw/zinc/33/13/97/557331397.db2.gz APGWUQLVRKYAGT-CEKHLOFYSA-N 0 0 427.884 3.949 50 30 IHEARN COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1 ZINC000106340760 557333710 /nfs/dbraw/zinc/33/37/10/557333710.db2.gz DUKLYTACAROTGN-CEWLAPEOSA-N 0 0 448.450 3.823 50 30 IHEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc2c1CCCC2 ZINC000000837464 557338167 /nfs/dbraw/zinc/33/81/67/557338167.db2.gz WWOFWAKZSCRUMO-UHFFFAOYSA-N 0 0 429.567 3.925 50 30 IHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl ZINC000014673322 557347371 /nfs/dbraw/zinc/34/73/71/557347371.db2.gz MTWKRDVIIZBGGF-UHFFFAOYSA-N 0 0 444.322 3.986 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000102672718 557362812 /nfs/dbraw/zinc/36/28/12/557362812.db2.gz ZXZCBGJITKWECU-YMYHBSLRSA-N 0 0 448.997 3.964 50 30 IHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102679037 557368260 /nfs/dbraw/zinc/36/82/60/557368260.db2.gz NIOJASFNNPBCKZ-PNHZJWGWSA-N 0 0 442.471 3.733 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c(OC)c1 ZINC000102743823 557377043 /nfs/dbraw/zinc/37/70/43/557377043.db2.gz GVYFYOUYDMGVDW-MOBKVPTQSA-N 0 0 448.450 3.860 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102751909 557383084 /nfs/dbraw/zinc/38/30/84/557383084.db2.gz VRQDNMRZQMWUSF-LFVOPCPISA-N 0 0 435.505 3.785 50 30 IHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102751835 557383100 /nfs/dbraw/zinc/38/31/00/557383100.db2.gz PGWCDWLIBGTHBA-HOGKFDNTSA-N 0 0 448.450 3.860 50 30 IHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000102860125 557399874 /nfs/dbraw/zinc/39/98/74/557399874.db2.gz GOFORFKRMASBKY-MOBKVPTQSA-N 0 0 439.508 3.861 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1OC ZINC000102862416 557402899 /nfs/dbraw/zinc/40/28/99/557402899.db2.gz FAGYAXKVTLWJOP-MOBKVPTQSA-N 0 0 430.460 3.721 50 30 IHEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000102864701 557403943 /nfs/dbraw/zinc/40/39/43/557403943.db2.gz STKCCUIIKBQJLB-ZYNFKTDBSA-N 0 0 427.884 3.949 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102894119 557406133 /nfs/dbraw/zinc/40/61/33/557406133.db2.gz ZIFWHNJDEUOIMJ-ZHHPLPSFSA-N 0 0 443.455 3.785 50 30 IHEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102885745 557409364 /nfs/dbraw/zinc/40/93/64/557409364.db2.gz WTTZJBJXFJPTMR-ZHHPLPSFSA-N 0 0 442.471 3.517 50 30 IHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102925884 557410057 /nfs/dbraw/zinc/41/00/57/557410057.db2.gz CPAIYLJJNRPAMC-MOBKVPTQSA-N 0 0 437.492 3.718 50 30 IHEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000103034584 557416088 /nfs/dbraw/zinc/41/60/88/557416088.db2.gz PTGRAPNCYDQWJD-RQZCQDPDSA-N 0 0 442.449 3.766 50 30 IHEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000103167478 557425264 /nfs/dbraw/zinc/42/52/64/557425264.db2.gz JHZOVPWLXIPPBW-MHWRWJLKSA-N 0 0 442.449 3.766 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1cc(-c3ccccc3)n[nH]1)C2 ZINC000097124544 557452840 /nfs/dbraw/zinc/45/28/40/557452840.db2.gz VBLXCFQWMRGKFX-VWLOTQADSA-N 0 0 444.539 3.634 50 30 IHEARN COc1cc(NC(=NC(=O)c2ccccc2C)NCc2ccncc2)cc(OC)c1OC ZINC000045940477 557548810 /nfs/dbraw/zinc/54/88/10/557548810.db2.gz ADOAKCPLBAQOKA-UHFFFAOYSA-N 0 0 434.496 3.814 50 30 IHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)c1ccc2c(c1)OCO2)CCC3 ZINC000003267036 557700418 /nfs/dbraw/zinc/70/04/18/557700418.db2.gz YWAKDFZJCDWSFX-UHFFFAOYSA-N 0 0 426.519 3.836 50 30 IHEARN CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000239302502 557843657 /nfs/dbraw/zinc/84/36/57/557843657.db2.gz FJJFLTUHASQRSS-YFZFPPMRSA-N 0 0 441.524 3.650 50 30 IHEARN COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000002207346 562926383 /nfs/dbraw/zinc/92/63/83/562926383.db2.gz RLHIZSJYBDWVEU-HAVVHWLPSA-N 0 0 431.905 3.835 50 30 IHEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCc1cc(=O)n2ccsc2n1 ZINC000003445236 562935972 /nfs/dbraw/zinc/93/59/72/562935972.db2.gz XUHLWIJSEKWVPN-UHFFFAOYSA-N 0 0 428.564 3.883 50 30 IHEARN CN(C)c1nc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)nc(Nc2ccc(F)cc2)n1 ZINC000032123426 563084126 /nfs/dbraw/zinc/08/41/26/563084126.db2.gz XPOIPIVHRYJHLA-FBHDLOMBSA-N 0 0 430.831 3.828 50 30 IHEARN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@]12C ZINC000257358153 568731557 /nfs/dbraw/zinc/73/15/57/568731557.db2.gz RXVCRWOAAHYCJZ-MJEORNGVSA-N 0 0 440.536 3.847 50 30 IHEARN CN(C)C(=O)c1ccc2oc(CN3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc2c1 ZINC000082097306 568735796 /nfs/dbraw/zinc/73/57/96/568735796.db2.gz XAVMUOYIYUAFTE-UHFFFAOYSA-N 0 0 441.919 3.546 50 30 IHEARN O=C(Nc1ccnn1C(=O)c1cc(F)c(F)c(F)c1F)c1cc(F)c(F)c(F)c1F ZINC000137255981 568740002 /nfs/dbraw/zinc/74/00/02/568740002.db2.gz VHFRYKDPLYPIFT-UHFFFAOYSA-N 0 0 435.230 3.937 50 30 IHEARN O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)N1CCOCC1 ZINC000003662548 568753911 /nfs/dbraw/zinc/75/39/11/568753911.db2.gz DOGFXKXPQREMKR-CIAFOILYSA-N 0 0 442.522 3.906 50 30 IHEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1 ZINC000001270820 568775664 /nfs/dbraw/zinc/77/56/64/568775664.db2.gz IVROTGMDOFKBDT-RPPGKUMJSA-N 0 0 442.504 3.746 50 30 IHEARN Cc1nc(C(=O)N[C@](C)(C#N)COc2ccc(F)c(F)c2)nn1-c1ccc(Cl)cc1 ZINC000084280453 568796753 /nfs/dbraw/zinc/79/67/53/568796753.db2.gz OMNJYKBQKGHJBX-HXUWFJFHSA-N 0 0 431.830 3.598 50 30 IHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000009328290 568818652 /nfs/dbraw/zinc/81/86/52/568818652.db2.gz RLAOBTHCKJWXSP-INIZCTEOSA-N 0 0 431.521 3.802 50 30 IHEARN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O ZINC000012054035 568821443 /nfs/dbraw/zinc/82/14/43/568821443.db2.gz IMIHMQZIYFIABG-MHZLTWQESA-N 0 0 449.595 3.752 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)o1 ZINC000015074906 568828089 /nfs/dbraw/zinc/82/80/89/568828089.db2.gz JZNGJAPWVQPMSW-SFHVURJKSA-N 0 0 425.435 3.673 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC=C)c(OC)c1 ZINC000016734963 568830107 /nfs/dbraw/zinc/83/01/07/568830107.db2.gz GJYIPLNMDNEQHR-FQEVSTJZSA-N 0 0 428.510 3.639 50 30 IHEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1OC ZINC000016732599 568830219 /nfs/dbraw/zinc/83/02/19/568830219.db2.gz ZAPDCJZJKTZSLL-LDADJPATSA-N 0 0 425.897 3.593 50 30 IHEARN C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1-c1cccc(OC)c1 ZINC000001062738 568832760 /nfs/dbraw/zinc/83/27/60/568832760.db2.gz HUPCYECISZRRAE-UHFFFAOYSA-N 0 0 446.540 3.943 50 30 IHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCCC1 ZINC000015838491 568844506 /nfs/dbraw/zinc/84/45/06/568844506.db2.gz VVONGVGRYMRFEV-UHFFFAOYSA-N 0 0 434.521 3.560 50 30 IHEARN C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3 ZINC000015849529 568844871 /nfs/dbraw/zinc/84/48/71/568844871.db2.gz BXSAYNKAJHAQHY-ZDUSSCGKSA-N 0 0 441.578 3.727 50 30 IHEARN CN(C)c1ccc(CN=Nc2ccc3nnc(C(F)(F)C(F)(F)C(F)(F)F)n3n2)cc1 ZINC000006135778 568845006 /nfs/dbraw/zinc/84/50/06/568845006.db2.gz SXCZWHSRJWGBFH-YCPBAFNGSA-N 0 0 449.334 3.926 50 30 IHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)ccc1OC)C1=C(CCCC1=O)N2 ZINC000006143644 568845780 /nfs/dbraw/zinc/84/57/80/568845780.db2.gz CGWKALHZGXSYNQ-QGZVFWFLSA-N 0 0 427.526 3.854 50 30 IHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1F ZINC000006155961 568848002 /nfs/dbraw/zinc/84/80/02/568848002.db2.gz VCPRVIHAABSKBX-WIYYLYMNSA-N 0 0 431.485 3.517 50 30 IHEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1 ZINC000024304876 568860628 /nfs/dbraw/zinc/86/06/28/568860628.db2.gz RWOFGQXQJNDWKY-UHFFFAOYSA-N 0 0 447.488 3.561 50 30 IHEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S ZINC000026532164 568862871 /nfs/dbraw/zinc/86/28/71/568862871.db2.gz RQRHPFHHSMZNEH-ZAKVZCPOSA-N 0 0 440.594 3.564 50 30 IHEARN O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000102604812 568887324 /nfs/dbraw/zinc/88/73/24/568887324.db2.gz ISLHRHZWFSGYIO-SJYAKKJOSA-N 0 0 448.997 3.964 50 30 IHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C#N ZINC000036378403 569088870 /nfs/dbraw/zinc/08/88/70/569088870.db2.gz DKNUSHYCLCUXGK-UHFFFAOYSA-N 0 0 446.555 3.789 50 30 IHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)c(C#N)c1C ZINC000010220723 569153045 /nfs/dbraw/zinc/15/30/45/569153045.db2.gz FKKBEEDFMMYKHA-UHFFFAOYSA-N 0 0 429.523 3.903 50 30 IHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 ZINC000016953478 569167247 /nfs/dbraw/zinc/16/72/47/569167247.db2.gz BHIPWZFEKGRAHR-JOCHJYFZSA-N 0 0 432.480 3.993 50 30 IHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)/C=C/c1ccccc1 ZINC000002521148 569185755 /nfs/dbraw/zinc/18/57/55/569185755.db2.gz JXKNWZNFKRQPIZ-HINMRCCUSA-N 0 0 436.489 3.626 50 30 IHEARN C[C@@H]1C[C@@H]1c1ccc(CN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C2CC2)o1 ZINC000252477474 569186021 /nfs/dbraw/zinc/18/60/21/569186021.db2.gz OMMZUHYGOOXRQN-JRGCBEDISA-N 0 0 438.597 3.838 50 30 IHEARN CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)c2c([nH]nc2OC(C)(C)C)C[C@]1(C)O ZINC000252516090 569189107 /nfs/dbraw/zinc/18/91/07/569189107.db2.gz QAVITJVFLRRINX-KDLAUNOPSA-N 0 0 425.529 3.856 50 30 IHEARN CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OCC)C(F)(F)F ZINC000002191890 569190611 /nfs/dbraw/zinc/19/06/11/569190611.db2.gz XFJHEMDMGIKTPT-QGHHPUGFSA-N 0 0 433.452 3.724 50 30 IHEARN COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F ZINC000002191721 569190634 /nfs/dbraw/zinc/19/06/34/569190634.db2.gz GDXFIXJLQIASOB-VOJFVSQTSA-N 0 0 431.480 3.750 50 30 IHEARN Cc1nn(-c2ccccc2)cc1CN=Nc1ncnc2c1nnn2Cc1ccccc1Cl ZINC000252605837 569194351 /nfs/dbraw/zinc/19/43/51/569194351.db2.gz GNGPWALFIJJUJV-UHFFFAOYSA-N 0 0 443.902 3.863 50 30 IHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccccc1 ZINC000252623194 569202148 /nfs/dbraw/zinc/20/21/48/569202148.db2.gz OMAAUTZVNRYPJR-INIZCTEOSA-N 0 0 445.342 3.763 50 30 IHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252635239 569207909 /nfs/dbraw/zinc/20/79/09/569207909.db2.gz WVWZHTQFVHVJJO-LJQANCHMSA-N 0 0 425.510 3.850 50 30 IHEARN COc1cccc(CN=Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000252642268 569209482 /nfs/dbraw/zinc/20/94/82/569209482.db2.gz ZKKUAXMYCWXKSZ-UHFFFAOYSA-N 0 0 430.472 3.578 50 30 IHEARN COc1cccc(C=NNc2nn3c(=O)c4ccccc4nc3c3ccccc32)c1OC ZINC000252680046 569210587 /nfs/dbraw/zinc/21/05/87/569210587.db2.gz UYWKVLHQSCQNMY-UHFFFAOYSA-N 0 0 425.448 3.859 50 30 IHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002265312 569216207 /nfs/dbraw/zinc/21/62/07/569216207.db2.gz PHDPVSXZOYNNIS-IXORVSQSSA-N 0 0 429.528 3.643 50 30 IHEARN N#Cc1c(N)n(CCNC(=O)c2ccc(Cl)cc2Cl)c2nc3ccccc3nc12 ZINC000002268967 569216492 /nfs/dbraw/zinc/21/64/92/569216492.db2.gz VLQBXWGBKUXRJN-UHFFFAOYSA-N 0 0 425.279 3.775 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000027533295 569266966 /nfs/dbraw/zinc/26/69/66/569266966.db2.gz BSEDCFIBNMGXOD-KSFYIVLOSA-N 0 0 449.503 3.952 50 30 IHEARN Cc1nn(-c2ccccn2)c2c1C(Cl)=C(/C=N/NS(=O)(=O)c1ccc(C)cc1)CC2 ZINC000027569923 569273167 /nfs/dbraw/zinc/27/31/67/569273167.db2.gz HEFWPJGLGSPWCZ-ZMOGYAJESA-N 0 0 441.944 3.745 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]12C ZINC000253501584 569283386 /nfs/dbraw/zinc/28/33/86/569283386.db2.gz JZPSRZBVUXAFOV-DAVHQJNUSA-N 0 0 426.509 3.504 50 30 IHEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(Cl)c1 ZINC000009209803 569294360 /nfs/dbraw/zinc/29/43/60/569294360.db2.gz XRFFKPONMRHMHL-NHFJDJAPSA-N 0 0 431.883 3.634 50 30 IHEARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009445362 569296491 /nfs/dbraw/zinc/29/64/91/569296491.db2.gz BJNLQSASMVCHLX-CQSZACIVSA-N 0 0 429.567 3.924 50 30 IHEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)cc1 ZINC000013029457 569307363 /nfs/dbraw/zinc/30/73/63/569307363.db2.gz GGTIKVPXSLVGDZ-XAYXJRQQSA-N 0 0 425.492 3.679 50 30 IHEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1 ZINC000013130293 569311243 /nfs/dbraw/zinc/31/12/43/569311243.db2.gz QAZDLGZHSPMCQM-LJQANCHMSA-N 0 0 437.500 3.866 50 30 IHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)C[C@@H]12 ZINC000096457031 569400820 /nfs/dbraw/zinc/40/08/20/569400820.db2.gz DQGXLXNFTDRJSL-UNMCSNQZSA-N 0 0 445.485 3.884 50 30 IHEARN COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1cc(C#N)ccc1C ZINC000225530443 569403582 /nfs/dbraw/zinc/40/35/82/569403582.db2.gz XEKRZMJBUBLQAW-UHFFFAOYSA-N 0 0 438.347 3.646 50 30 IHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1 ZINC000002487261 569405208 /nfs/dbraw/zinc/40/52/08/569405208.db2.gz WGTKKMVXJWPBBL-HKUYNNGSSA-N 0 0 430.526 3.862 50 30 IHEARN COc1cccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1 ZINC000002658109 569415699 /nfs/dbraw/zinc/41/56/99/569415699.db2.gz NYUDFJZYQZIGGG-QHCPKHFHSA-N 0 0 436.537 3.541 50 30 IHEARN C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000002746811 569420064 /nfs/dbraw/zinc/42/00/64/569420064.db2.gz JUYGDENSXZLHFR-UHFFFAOYSA-N 0 0 433.541 3.605 50 30 IHEARN CCn1cc([C@H]2C(C(=O)c3ccc(Cl)s3)C(C(F)(F)F)=Nc3ncnn32)cn1 ZINC000002806277 569422795 /nfs/dbraw/zinc/42/27/95/569422795.db2.gz QWXIETBDWJKBTF-LBPRGKRZSA-N 0 0 428.827 3.924 50 30 IHEARN C=CCn1c(SCC(=O)NCC(F)(F)F)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003330693 569446449 /nfs/dbraw/zinc/44/64/49/569446449.db2.gz LSPQSXIBYYMYPO-JTQLQIEISA-N 0 0 431.505 3.539 50 30 IHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN(C)[C@@H](CO)c2cccc(F)c2)c1C#N ZINC000058305105 569452721 /nfs/dbraw/zinc/45/27/21/569452721.db2.gz YHCDSAJATZBIKS-QFIPXVFZSA-N 0 0 438.478 3.848 50 30 IHEARN COc1cc(/C=C2/Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c(OC)c(OC)c1 ZINC000218088150 569456272 /nfs/dbraw/zinc/45/62/72/569456272.db2.gz FLXBIMDSTHHRNJ-DJKKODMXSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccccc2OCC(=O)OC)C1=O ZINC000008395910 569463236 /nfs/dbraw/zinc/46/32/36/569463236.db2.gz QTPBQECHJJMGGY-AQTBWJFISA-N 0 0 439.489 3.782 50 30 IHEARN COc1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c(OC)c1OC ZINC000008566741 569469107 /nfs/dbraw/zinc/46/91/07/569469107.db2.gz ADJVYLCBLWRUEX-WSDLNYQXSA-N 0 0 436.497 3.532 50 30 IHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(O)c1)sc1c2CCCC1 ZINC000008704579 569470264 /nfs/dbraw/zinc/47/02/64/569470264.db2.gz SUMCOVSNXDREJC-UHFFFAOYSA-N 0 0 427.551 3.959 50 30 IHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(OC(C)=O)cc3)c(=O)oc2c1 ZINC000008764990 569474661 /nfs/dbraw/zinc/47/46/61/569474661.db2.gz ZZYCCVYLLCHXRK-UHFFFAOYSA-N 0 0 449.503 3.883 50 30 biogenic IHEARN COC(=O)[C@@H](C)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000008788839 569475881 /nfs/dbraw/zinc/47/58/81/569475881.db2.gz JUSZCVIWJGOVFD-ZLYHGVDXSA-N 0 0 428.437 3.577 50 30 biogenic IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000008837051 569478188 /nfs/dbraw/zinc/47/81/88/569478188.db2.gz YOUUUBGPDBHMBH-HXUWFJFHSA-N 0 0 429.469 3.610 50 30 IHEARN CN(C)c1nc(N=NCc2c3ccccc3cc3ccccc32)nc(N2CCOCC2)n1 ZINC000008872855 569480975 /nfs/dbraw/zinc/48/09/75/569480975.db2.gz ITWWTGRHGJSUJN-PCLIKHOPSA-N 0 0 427.512 3.527 50 30 IHEARN C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(c2ncccc2C#N)CC1 ZINC000040033500 569483082 /nfs/dbraw/zinc/48/30/82/569483082.db2.gz OJEIYHOYVWRRKH-AWEZNQCLSA-N 0 0 428.418 3.905 50 30 IHEARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000009036198 569497338 /nfs/dbraw/zinc/49/73/38/569497338.db2.gz IBSHIRMRZBWCHY-VUUXHMSQSA-N 0 0 438.439 3.653 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000009075931 569500247 /nfs/dbraw/zinc/50/02/47/569500247.db2.gz QGRNORCOXDGMIS-LJQANCHMSA-N 0 0 449.375 3.875 50 30 IHEARN C=C[C@H](C)n1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O ZINC000009123896 569504167 /nfs/dbraw/zinc/50/41/67/569504167.db2.gz MBBXOGCXSLSZQH-INIZCTEOSA-N 0 0 429.480 3.588 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009272872 569517991 /nfs/dbraw/zinc/51/79/91/569517991.db2.gz KDPHSEFCTODMJU-RBBKRZOGSA-N 0 0 437.492 3.851 50 30 IHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccc(OC)c1 ZINC000009289925 569519631 /nfs/dbraw/zinc/51/96/31/569519631.db2.gz WPPDFKICIZUHEF-UHFFFAOYSA-N 0 0 428.543 3.599 50 30 IHEARN CCOc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000009310308 569521720 /nfs/dbraw/zinc/52/17/20/569521720.db2.gz VKNRXHNGTBOKSB-LSFURLLWSA-N 0 0 428.392 3.972 50 30 IHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C#N)Cc3ccccc3)o2)c1 ZINC000009349375 569524765 /nfs/dbraw/zinc/52/47/65/569524765.db2.gz ILONBSJHZSXPKE-SFHVURJKSA-N 0 0 442.566 3.994 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F ZINC000009354004 569525035 /nfs/dbraw/zinc/52/50/35/569525035.db2.gz DWJKGFCGWQYZLY-LHSJRXKWSA-N 0 0 425.456 3.764 50 30 IHEARN N#Cc1ccccc1OCC(=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000009372986 569527005 /nfs/dbraw/zinc/52/70/05/569527005.db2.gz QDNIFKWETKBWJN-UHFFFAOYSA-N 0 0 428.488 3.752 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4cccnc4)c3ncn2n1 ZINC000009410981 569531448 /nfs/dbraw/zinc/53/14/48/569531448.db2.gz RMYIHZOBNORXAC-KBKYJPHKSA-N 0 0 427.468 3.639 50 30 IHEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009428731 569533627 /nfs/dbraw/zinc/53/36/27/569533627.db2.gz NXJRHVBQBNVSBW-SFHVURJKSA-N 0 0 433.291 3.708 50 30 IHEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000009487086 569539733 /nfs/dbraw/zinc/53/97/33/569539733.db2.gz ZZYWQFAJLMKJLL-JGNZBCPXSA-N 0 0 444.578 3.523 50 30 IHEARN C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2[N+](=O)[O-])C1 ZINC000009493154 569540711 /nfs/dbraw/zinc/54/07/11/569540711.db2.gz FNIWRMKYTDOWGE-HZPDHXFCSA-N 0 0 436.468 3.744 50 30 IHEARN COc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nc2ccccc2c1=O ZINC000009509296 569542504 /nfs/dbraw/zinc/54/25/04/569542504.db2.gz BEAPBDUAPNXGMU-UHFFFAOYSA-N 0 0 448.548 3.829 50 30 IHEARN C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000009635323 569554618 /nfs/dbraw/zinc/55/46/18/569554618.db2.gz IWMHYZQMMAMSHQ-HNNXBMFYSA-N 0 0 438.484 3.937 50 30 IHEARN CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 ZINC000009712831 569562358 /nfs/dbraw/zinc/56/23/58/569562358.db2.gz AFELTNCLHFOAPS-UHFFFAOYSA-N 0 0 427.486 3.782 50 30 IHEARN Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12 ZINC000009715217 569563023 /nfs/dbraw/zinc/56/30/23/569563023.db2.gz VWOBFBXYDDWBCT-UHFFFAOYSA-N 0 0 439.932 3.588 50 30 IHEARN CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 ZINC000009737575 569564773 /nfs/dbraw/zinc/56/47/73/569564773.db2.gz VDXCXDZYMXENTD-UHFFFAOYSA-N 0 0 427.486 3.782 50 30 IHEARN COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000009762232 569566466 /nfs/dbraw/zinc/56/64/66/569566466.db2.gz KVWLISQWCUPDEW-FQIOEHTJSA-N 0 0 430.917 3.689 50 30 IHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc3nc(C)cc(C)n32)c1C#N ZINC000009944526 569574078 /nfs/dbraw/zinc/57/40/78/569574078.db2.gz GIVZMYJOKWFVSQ-UHFFFAOYSA-N 0 0 449.515 3.890 50 30 IHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000009958324 569574836 /nfs/dbraw/zinc/57/48/36/569574836.db2.gz NWAACWSVVUEVQT-MRXNPFEDSA-N 0 0 443.297 3.674 50 30 IHEARN Cc1sc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C ZINC000010187247 569578614 /nfs/dbraw/zinc/57/86/14/569578614.db2.gz VFAXWQNVOOTZLT-GFCCVEGCSA-N 0 0 429.976 3.743 50 30 IHEARN CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCC2)SC1=S ZINC000002253341 132250200 /nfs/dbraw/zinc/25/02/00/132250200.db2.gz AYAVLPDBFMPEBC-AQTBWJFISA-N 0 0 444.626 3.947 50 30 IHEARN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(F)c1 ZINC000002882159 132258179 /nfs/dbraw/zinc/25/81/79/132258179.db2.gz ZNPCAZXEKNPOGY-UHFFFAOYSA-N 0 0 434.496 3.974 50 30 IHEARN C#CCOc1c(I)cc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC ZINC000012411409 518318091 /nfs/dbraw/zinc/31/80/91/518318091.db2.gz CPVVXWKTZASOIS-LJQANCHMSA-N 0 0 449.244 3.523 50 30 IHEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 ZINC000001067969 518351700 /nfs/dbraw/zinc/35/17/00/518351700.db2.gz ZLDDGTWVQIJAPI-FQEVSTJZSA-N 0 0 430.386 3.676 50 30 IHEARN c1ccc(Oc2ccc(CN=Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000032929376 518380558 /nfs/dbraw/zinc/38/05/58/518380558.db2.gz CZMWKOJOPMSIKN-BWAHOGKJSA-N 0 0 445.527 3.547 50 30 IHEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCCCO)c3)c(=O)c2c1 ZINC000020719322 518617346 /nfs/dbraw/zinc/61/73/46/518617346.db2.gz WBSNNJRILHMLGM-UHFFFAOYSA-N 0 0 435.524 3.541 50 30 IHEARN C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(Br)cc2c1=O ZINC000012379188 518639173 /nfs/dbraw/zinc/63/91/73/518639173.db2.gz DUFSZJDSHGOIJD-UHFFFAOYSA-N 0 0 436.375 3.840 50 30 IHEARN C=CCN(C(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1nc2c(s1)CCCC2 ZINC000023995976 518731537 /nfs/dbraw/zinc/73/15/37/518731537.db2.gz SRXIMLNLBOXLIS-WNSKOXEYSA-N 0 0 444.601 3.678 50 30 IHEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 ZINC000035767860 518746573 /nfs/dbraw/zinc/74/65/73/518746573.db2.gz QJCAULMPHFSZFM-UHFFFAOYSA-N 0 0 442.512 3.824 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000012062187 518764538 /nfs/dbraw/zinc/76/45/38/518764538.db2.gz NUZNUHLVEOJESN-FQEVSTJZSA-N 0 0 446.526 3.892 50 30 IHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1cccs1 ZINC000036031320 518793897 /nfs/dbraw/zinc/79/38/97/518793897.db2.gz AUGRATIOBZMPCW-UHFFFAOYSA-N 0 0 441.578 3.933 50 30 IHEARN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S ZINC000008927668 518830190 /nfs/dbraw/zinc/83/01/90/518830190.db2.gz RQRHPFHHSMZNEH-DSWHRGLISA-N 0 0 440.594 3.564 50 30 IHEARN C=CCNC(=O)N1CCS[C@]12c1cc(C)ccc1N(Cc1c(F)cccc1F)C2=O ZINC000036163695 518904956 /nfs/dbraw/zinc/90/49/56/518904956.db2.gz OWQOZGISVMPLKI-QFIPXVFZSA-N 0 0 429.492 3.917 50 30 IHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2c(C)nn(C)c2C)cc1OC ZINC000013057528 519033732 /nfs/dbraw/zinc/03/37/32/519033732.db2.gz SJPHOUJRWMVUBR-XMZCSZCVSA-N 0 0 439.556 3.831 50 30 IHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cnn(-c3ccccc3)n2)cc1OC ZINC000009224000 519034960 /nfs/dbraw/zinc/03/49/60/519034960.db2.gz RSKVMONTYQFSOZ-NRFANRHFSA-N 0 0 448.523 3.662 50 30 IHEARN C=CCn1c(C(=O)NCCc2ccccc2Cl)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561517 519166247 /nfs/dbraw/zinc/16/62/47/519166247.db2.gz MSFLKWQZLDTXED-UHFFFAOYSA-N 0 0 445.972 3.704 50 30 IHEARN C=CCn1c(SCCc2ccc(OC(F)(F)F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000095459936 519236063 /nfs/dbraw/zinc/23/60/63/519236063.db2.gz IIVOPVNXRMDWOA-CQSZACIVSA-N 0 0 447.504 3.600 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944509 519254668 /nfs/dbraw/zinc/25/46/68/519254668.db2.gz MXASTEDJTPCFIW-CHWSQXEVSA-N 0 0 433.603 3.644 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)N2CCCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000021603087 519255119 /nfs/dbraw/zinc/25/51/19/519255119.db2.gz PBCICYHUOGECBU-VQIMIIECSA-N 0 0 428.558 3.860 50 30 IHEARN C=CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1 ZINC000004144811 519256664 /nfs/dbraw/zinc/25/66/64/519256664.db2.gz VVPVYVWYHMUJEO-MRXNPFEDSA-N 0 0 425.558 3.963 50 30 IHEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000100874820 519263053 /nfs/dbraw/zinc/26/30/53/519263053.db2.gz ZHMCMABLFFMEAY-ATJXCDBQSA-N 0 0 429.567 3.575 50 30 IHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccccc2C)c1C ZINC000021807247 519270986 /nfs/dbraw/zinc/27/09/86/519270986.db2.gz YKUUETXSLYGCGG-UHFFFAOYSA-N 0 0 427.508 3.932 50 30 IHEARN CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000013362430 519366580 /nfs/dbraw/zinc/36/65/80/519366580.db2.gz OYTOUVUVKXSZFM-UTKZUKDTSA-N 0 0 444.494 3.648 50 30 IHEARN CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Br)ccc1OCC#N ZINC000012379303 519369643 /nfs/dbraw/zinc/36/96/43/519369643.db2.gz QDUPDYXTDWAQKU-IBGZPJMESA-N 0 0 442.338 3.871 50 30 IHEARN CC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000012379476 519699555 /nfs/dbraw/zinc/69/95/55/519699555.db2.gz OFEPDNXTBVKZGW-GFCCVEGCSA-N 0 0 425.794 3.617 50 30 IHEARN CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C ZINC000253501586 519755033 /nfs/dbraw/zinc/75/50/33/519755033.db2.gz JZPSRZBVUXAFOV-NGZDETNVSA-N 0 0 426.509 3.504 50 30 IHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O ZINC000097954133 520073096 /nfs/dbraw/zinc/07/30/96/520073096.db2.gz SADNFFHDMZKFAZ-QGZVFWFLSA-N 0 0 439.560 3.664 50 30 IHEARN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000012682067 520079603 /nfs/dbraw/zinc/07/96/03/520079603.db2.gz KUPMCHZMLYAEIK-UHFFFAOYSA-N 0 0 428.540 3.719 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1cccs1 ZINC000004440905 520259917 /nfs/dbraw/zinc/25/99/17/520259917.db2.gz UIXCUEUYHBHJSK-LJQANCHMSA-N 0 0 433.533 3.847 50 30 IHEARN CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000006162455 520419581 /nfs/dbraw/zinc/41/95/81/520419581.db2.gz DJXNIOUBZDVSAN-XWRIVVANSA-N 0 0 441.524 3.652 50 30 IHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009086020 520558355 /nfs/dbraw/zinc/55/83/55/520558355.db2.gz PCCUDGBIHUGNAH-IBGZPJMESA-N 0 0 426.425 3.687 50 30 IHEARN CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002376124 520715157 /nfs/dbraw/zinc/71/51/57/520715157.db2.gz CWXKNLMBUHBABM-FQEVSTJZSA-N 0 0 429.524 3.907 50 30 IHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001203850 520825444 /nfs/dbraw/zinc/82/54/44/520825444.db2.gz VSLUNCLOYSJTRX-UTKZUKDTSA-N 0 0 440.496 3.921 50 30 IHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1 ZINC000012467127 521108929 /nfs/dbraw/zinc/10/89/29/521108929.db2.gz QMIVUAJSUATUGM-MAVBTGMRSA-N 0 0 441.509 3.794 50 30 IHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc4c(c3)OCO4)S2)cc1 ZINC000036257649 521123369 /nfs/dbraw/zinc/12/33/69/521123369.db2.gz KFBGJJLUMVRVFX-WOJGMQOQSA-N 0 0 425.462 3.968 50 30 IHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(OC)c(O)c3)S2)cc1 ZINC000036257668 521124338 /nfs/dbraw/zinc/12/43/38/521124338.db2.gz QQTJJIWQTGGMKW-LDADJPATSA-N 0 0 427.478 3.953 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000102559008 521236853 /nfs/dbraw/zinc/23/68/53/521236853.db2.gz LNPSSBMPBPXQBP-YFZFPPMRSA-N 0 0 441.524 3.650 50 30 IHEARN CCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1 ZINC000013042103 521410942 /nfs/dbraw/zinc/41/09/42/521410942.db2.gz HVNDKAXTMNNKBW-UHFFFAOYSA-N 0 0 449.598 3.691 50 30 IHEARN CCOC(=O)c1nnn(N=Cc2ccccc2C)c1OCC(=O)c1ccc(Cl)cc1 ZINC000008711570 521605537 /nfs/dbraw/zinc/60/55/37/521605537.db2.gz DTYUWKCBLLKIQX-FMCGGJTJSA-N 0 0 426.860 3.561 50 30 IHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000012532934 521974151 /nfs/dbraw/zinc/97/41/51/521974151.db2.gz ICXDLGCBTPEJFW-NTUHNPAUSA-N 0 0 443.525 3.732 50 30 IHEARN CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCCC1 ZINC000012918200 522503443 /nfs/dbraw/zinc/50/34/43/522503443.db2.gz IHCJKOQXNZMTJK-UHFFFAOYSA-N 0 0 430.858 3.572 50 30 IHEARN COc1cc(OC)c([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000018197973 522834004 /nfs/dbraw/zinc/83/40/04/522834004.db2.gz QDKACZAUWGQPFS-QKVFXAPYSA-N 0 0 438.509 3.781 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 ZINC000012372424 522893656 /nfs/dbraw/zinc/89/36/56/522893656.db2.gz OEXVNXHQVIXVAH-NRFANRHFSA-N 0 0 449.532 3.919 50 30 IHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000036257555 522894330 /nfs/dbraw/zinc/89/43/30/522894330.db2.gz JUBWOBDZKHMHFS-XDHOZWIPSA-N 0 0 440.521 3.923 50 30 IHEARN COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1ccc(F)cc1 ZINC000100914916 522896691 /nfs/dbraw/zinc/89/66/91/522896691.db2.gz DUKLYTACAROTGN-NRSPTQNISA-N 0 0 448.450 3.823 50 30 IHEARN COC(=O)CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)C[C@H](c2ccccc2)CC1=O ZINC000100168949 522938781 /nfs/dbraw/zinc/93/87/81/522938781.db2.gz AIDVCDDXAQKAGS-SFHVURJKSA-N 0 0 445.519 3.618 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102798918 523378176 /nfs/dbraw/zinc/37/81/76/523378176.db2.gz AZESUJOLMNYFNN-UYAGBXLBSA-N 0 0 427.884 3.949 50 30 IHEARN CC[C@@H]1[C@H](C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)CCN1C(=O)OC(C)(C)C ZINC000328593862 523615904 /nfs/dbraw/zinc/61/59/04/523615904.db2.gz SMBKYFJNGJMPPQ-RCCFBDPRSA-N 0 0 439.597 3.990 50 30 IHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Cl)c1 ZINC000013482735 523662067 /nfs/dbraw/zinc/66/20/67/523662067.db2.gz MCQCVMPSGLKXNX-KHDYIWLOSA-N 0 0 431.916 3.905 50 30 IHEARN CN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C1(C#N)CCCCC1 ZINC000009367251 523829450 /nfs/dbraw/zinc/82/94/50/523829450.db2.gz OOABSSLZKYEFHZ-UHFFFAOYSA-N 0 0 445.317 3.681 50 30 IHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4cccc(C)n4)c3ncn2n1 ZINC000009306468 524327210 /nfs/dbraw/zinc/32/72/10/524327210.db2.gz LMMBFXOUYSVJFF-RPPGKUMJSA-N 0 0 441.495 3.948 50 30 IHEARN COc1ccc(N2C[C@H](C(=O)Nc3ccccc3SCCC#N)CC2=O)c(OC)c1 ZINC000095953426 524446836 /nfs/dbraw/zinc/44/68/36/524446836.db2.gz HELDDEZCLHANEI-OAHLLOKOSA-N 0 0 425.510 3.701 50 30 IHEARN C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1ccc2ccccc2c1 ZINC000012923370 524914348 /nfs/dbraw/zinc/91/43/48/524914348.db2.gz DAVGCDBVYMPBGE-SFHVURJKSA-N 0 0 447.560 3.990 50 30 IHEARN C[C@H]1Cc2cc(C3=NN/C(=N\c4cccc(Cl)c4)SC3)ccc2N1S(C)(=O)=O ZINC000012987003 524980024 /nfs/dbraw/zinc/98/00/24/524980024.db2.gz OIWZIHLXOAIPFR-LBPRGKRZSA-N 0 0 434.974 3.779 50 30 IHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc1OC ZINC000018198092 525232321 /nfs/dbraw/zinc/23/23/21/525232321.db2.gz LARLVUJLMICSIW-NYHFZMIOSA-N 0 0 447.451 3.619 50 30 IHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3[N+](=O)[O-])C2)cc1OC ZINC000018198076 525399914 /nfs/dbraw/zinc/39/99/14/525399914.db2.gz XZWSGQQLDKUBCW-JLCFBVMHSA-N 0 0 447.451 3.619 50 30 IHEARN COc1ccc2c(CCNC(=NC(=O)c3ccco3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758451 525502574 /nfs/dbraw/zinc/50/25/74/525502574.db2.gz HHJKILDOBIVXAL-UHFFFAOYSA-N 0 0 432.484 3.617 50 30 IHEARN Cc1ccc(S(=O)(=O)OC[C@H]2C=C[C@@H](COS(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000095742783 525624229 /nfs/dbraw/zinc/62/42/29/525624229.db2.gz NITNQFYRISSTAT-KDURUIRLSA-N 0 0 436.551 3.607 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C#N ZINC000012684111 525687085 /nfs/dbraw/zinc/68/70/85/525687085.db2.gz SMCVATFXFYDQEP-UHFFFAOYSA-N 0 0 435.875 3.564 50 30 IHEARN C[C@H](Oc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2C)c1 ZINC000040146453 525956899 /nfs/dbraw/zinc/95/68/99/525956899.db2.gz XUQROTVKIODPLE-JOGXUEJDSA-N 0 0 429.542 3.686 50 30 IHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O)N1CCOCC1 ZINC000009051817 526443074 /nfs/dbraw/zinc/44/30/74/526443074.db2.gz VWSKGNUIJYGRRU-OCKHKDLRSA-N 0 0 443.839 3.654 50 30 IHEARN N#CCc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 ZINC000032854229 526486556 /nfs/dbraw/zinc/48/65/56/526486556.db2.gz CSMPARYMOCFZJI-GOSISDBHSA-N 0 0 435.480 3.770 50 30 IHEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013573334 526488961 /nfs/dbraw/zinc/48/89/61/526488961.db2.gz AVZFUYQNJOTLLJ-HNNXBMFYSA-N 0 0 429.299 3.573 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009451222 526605804 /nfs/dbraw/zinc/60/58/04/526605804.db2.gz SMDMXUJVZPSMEZ-BZHIBMDNSA-N 0 0 434.970 3.574 50 30 IHEARN O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000009187531 526606148 /nfs/dbraw/zinc/60/61/48/526606148.db2.gz DBLBXGQHUZWWIB-NCCQTLTRSA-N 0 0 448.997 3.570 50 30 IHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102856450 526953732 /nfs/dbraw/zinc/95/37/32/526953732.db2.gz MFZSXZMDUVZJET-SQMUXHPUSA-N 0 0 442.855 3.849 50 30 IHEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000020558929 527133547 /nfs/dbraw/zinc/13/35/47/527133547.db2.gz WBXIMFBCAYEODK-OEAKJJBVSA-N 0 0 448.500 3.579 50 30 IHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(COc2ccccc2)o1 ZINC000013149645 527371029 /nfs/dbraw/zinc/37/10/29/527371029.db2.gz CWMZUTIKETVMDG-UHFFFAOYSA-N 0 0 439.493 3.582 50 30 IHEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002248206 527428232 /nfs/dbraw/zinc/42/82/32/527428232.db2.gz LHZNSLKVTNBLQP-IPPBACCNSA-N 0 0 439.454 3.513 50 30 IHEARN O=C(COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O)Nc1ccccc1 ZINC000056949799 527478270 /nfs/dbraw/zinc/47/82/70/527478270.db2.gz MSDZNOANMUJJOM-UHFFFAOYSA-N 0 0 437.471 3.768 50 30 IHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 ZINC000008927789 527621191 /nfs/dbraw/zinc/62/11/91/527621191.db2.gz XRYGKQKUHCTVHK-QTOANSKZSA-N 0 0 445.446 3.961 50 30 IHEARN O=C(/C=C\c1ccccc1OC(F)(F)F)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000096401390 527658325 /nfs/dbraw/zinc/65/83/25/527658325.db2.gz JCMLBHHKAKOQAN-YFHOEESVSA-N 0 0 435.398 3.719 50 30 IHEARN O=C(C#Cc1ccccc1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055036842 527663382 /nfs/dbraw/zinc/66/33/82/527663382.db2.gz UHNLJSBNDMCPKM-HSZRJFAPSA-N 0 0 441.497 3.870 50 30 IHEARN COc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1ccc(Br)cc1 ZINC000000662520 555527397 /nfs/dbraw/zinc/52/73/97/555527397.db2.gz CNRPQNMHGWPMJQ-KEBDBYFISA-N 0 0 440.261 3.974 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000000816143 555562901 /nfs/dbraw/zinc/56/29/01/555562901.db2.gz BCXXITKLCFHEPT-UQIDSAAFSA-N 0 0 441.524 3.650 50 30 IHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1C#N ZINC000001119713 555636974 /nfs/dbraw/zinc/63/69/74/555636974.db2.gz AULIIUMCIUATOB-OAQYLSRUSA-N 0 0 430.460 3.601 50 30 IHEARN O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000001123724 555639431 /nfs/dbraw/zinc/63/94/31/555639431.db2.gz ALTHFZGWMKPLDM-QGZVFWFLSA-N 0 0 443.381 3.907 50 30 biogenic,in-vitro IHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1 ZINC000001136880 555647492 /nfs/dbraw/zinc/64/74/92/555647492.db2.gz YABRMYJTWFTRLA-NRFANRHFSA-N 0 0 431.444 3.887 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001167264 555664725 /nfs/dbraw/zinc/66/47/25/555664725.db2.gz NYEAQUXYJFAYJG-QHCPKHFHSA-N 0 0 443.503 3.935 50 30 IHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002055295 555730372 /nfs/dbraw/zinc/73/03/72/555730372.db2.gz LCQXWJPOHCUGJR-QFIPXVFZSA-N 0 0 443.540 3.975 50 30 IHEARN Cc1cccc(-n2c(N)cc(=O)nc2SCC(=O)Nc2nnc(CC(C)C)s2)c1 ZINC000002843417 555836696 /nfs/dbraw/zinc/83/66/96/555836696.db2.gz HPSLTECGQVVKNS-UHFFFAOYSA-N 0 0 430.559 3.553 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1 ZINC000004019583 555953142 /nfs/dbraw/zinc/95/31/42/555953142.db2.gz PSXZVRXTUAXLTB-OYHNWAKOSA-N 0 0 437.492 3.633 50 30 IHEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1cccs1 ZINC000002678685 556118632 /nfs/dbraw/zinc/11/86/32/556118632.db2.gz DKCAILGMTATOCQ-JCFKUABRSA-N 0 0 448.569 3.691 50 30 IHEARN COc1cc(Cl)cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1O ZINC000008386977 556162435 /nfs/dbraw/zinc/16/24/35/556162435.db2.gz ULRQMMMNOIBXIR-OEAKJJBVSA-N 0 0 445.955 3.666 50 30 IHEARN CCCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc(OC)c2OC)cc1 ZINC000008770213 556213298 /nfs/dbraw/zinc/21/32/98/556213298.db2.gz BGBRXJXNAUPWCN-KRLZMICPSA-N 0 0 427.526 3.958 50 30 IHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1 ZINC000008951537 556235687 /nfs/dbraw/zinc/23/56/87/556235687.db2.gz KEQRTMLOXBPOHL-OAQYLSRUSA-N 0 0 440.565 3.666 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009086233 556245474 /nfs/dbraw/zinc/24/54/74/556245474.db2.gz UUQQXOULYCUEKF-FQEVSTJZSA-N 0 0 440.452 3.527 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009374237 556286820 /nfs/dbraw/zinc/28/68/20/556286820.db2.gz AEFXRKJGJAXZQP-FQEVSTJZSA-N 0 0 440.452 3.527 50 30 IHEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009414101 556288690 /nfs/dbraw/zinc/28/86/90/556288690.db2.gz ACVVOMLLDNSQKI-OAQYLSRUSA-N 0 0 425.481 3.796 50 30 IHEARN C=CCn1c(SC[C@H](O)COc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000032750915 556313122 /nfs/dbraw/zinc/31/31/22/556313122.db2.gz TYGXPOWONFEQSF-UZLBHIALSA-N 0 0 443.500 3.648 50 30 IHEARN N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccc([N+](=O)[O-])cc1 ZINC000013957869 556345577 /nfs/dbraw/zinc/34/55/77/556345577.db2.gz OQJGKBGEORMLDJ-UHFFFAOYSA-N 0 0 444.241 3.753 50 30 IHEARN COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(C1C(=O)CC(C)(C)CC1=O)C(F)(F)F ZINC000004391210 556414857 /nfs/dbraw/zinc/41/48/57/556414857.db2.gz SWBGCBRJKPFWEU-GOSISDBHSA-N 0 0 433.810 3.745 50 30 IHEARN CCOc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCOC)ccc1O ZINC000004541049 556430308 /nfs/dbraw/zinc/43/03/08/556430308.db2.gz ZDJIDBNHTBWLAM-OAQYLSRUSA-N 0 0 425.481 3.632 50 30 IHEARN COc1cc(Br)cc(C=N[N-]c2nc3nc4ccc(C)cc4c-3[nH][nH+]2)c1O ZINC000015018355 556486921 /nfs/dbraw/zinc/48/69/21/556486921.db2.gz GVTYOCXAMGZWKG-DNTJNYDQSA-N 0 0 427.262 3.737 50 30 IHEARN COc1cccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1OC ZINC000013153711 556492924 /nfs/dbraw/zinc/49/29/24/556492924.db2.gz LJESWOWFPQXGMM-XPPBDTGNSA-N 0 0 438.483 3.930 50 30 IHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC ZINC000033851333 556568777 /nfs/dbraw/zinc/56/87/77/556568777.db2.gz DAIJOSSJNOMPFD-DHXFQYHUSA-N 0 0 441.524 3.650 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(OC)c2)c1C ZINC000032971815 556589886 /nfs/dbraw/zinc/58/98/86/556589886.db2.gz VRRZOTARRGMDPX-UHFFFAOYSA-N 0 0 449.511 3.655 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(OC)cc2)c1C ZINC000032971834 556590292 /nfs/dbraw/zinc/59/02/92/556590292.db2.gz VJEFZHMLIDVFAD-UHFFFAOYSA-N 0 0 449.511 3.655 50 30 IHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(C)cc2)c1C ZINC000032971825 556590311 /nfs/dbraw/zinc/59/03/11/556590311.db2.gz DZIASVRZQQTFQR-UHFFFAOYSA-N 0 0 433.512 3.955 50 30 IHEARN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccccc1 ZINC000016753584 556638410 /nfs/dbraw/zinc/63/84/10/556638410.db2.gz LPWDMNIVWBWKFZ-JOCHJYFZSA-N 0 0 428.444 3.631 50 30 IHEARN CCn1ncc(CN2C(=O)CS/C2=N\c2cnn(Cc3ccc(Cl)cc3)c2)c1C ZINC000017096248 556659981 /nfs/dbraw/zinc/65/99/81/556659981.db2.gz YAWPEYNPASNSQH-GFMRDNFCSA-N 0 0 428.949 3.873 50 30 IHEARN COc1cccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1OC ZINC000018130255 556684406 /nfs/dbraw/zinc/68/44/06/556684406.db2.gz LJESWOWFPQXGMM-SWYJSODDSA-N 0 0 438.483 3.930 50 30 IHEARN CN=C(Nc1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000018167154 556685588 /nfs/dbraw/zinc/68/55/88/556685588.db2.gz QDXOOXVGJLXHTL-INIZCTEOSA-N 0 0 448.342 3.730 50 30 IHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 ZINC000000626580 556718446 /nfs/dbraw/zinc/71/84/46/556718446.db2.gz VPQRNZFGZFCEOA-QGZVFWFLSA-N 0 0 436.302 3.694 50 30 biogenic,in-vitro IHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000013724336 556718971 /nfs/dbraw/zinc/71/89/71/556718971.db2.gz VNXQGZJTTDXQNJ-LJQANCHMSA-N 0 0 439.903 3.545 50 30 IHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000019634038 556833990 /nfs/dbraw/zinc/83/39/90/556833990.db2.gz FRSIDGJIMUSBHC-UQIDSAAFSA-N 0 0 441.524 3.652 50 30 IHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1 ZINC000019638778 556836719 /nfs/dbraw/zinc/83/67/19/556836719.db2.gz WRYFIHYCEODQDR-BOUXLOLZSA-N 0 0 443.565 3.596 50 30 IHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883800 556938008 /nfs/dbraw/zinc/93/80/08/556938008.db2.gz QEIBDGHFJVVMEW-HSZRJFAPSA-N 0 0 434.536 3.721 50 30 IHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)Cc1ccc(Cl)cc1)C2 ZINC000097137159 556991739 /nfs/dbraw/zinc/99/17/39/556991739.db2.gz RVXKWMKCRSNIKV-QHCPKHFHSA-N 0 0 426.948 3.826 50 30 IHEARN CN1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)CC1 ZINC000020414419 557014420 /nfs/dbraw/zinc/01/44/20/557014420.db2.gz FTMDCYUUECWNPV-RUZDIDTESA-N 0 0 448.567 3.670 50 30 IHEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccn3)CC2)cc1 ZINC000046021977 557021699 /nfs/dbraw/zinc/02/16/99/557021699.db2.gz DBOIQBIVFFCELT-UHFFFAOYSA-N 0 0 429.524 3.688 50 30 IHEARN N#Cc1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2 ZINC000023153901 557029152 /nfs/dbraw/zinc/02/91/52/557029152.db2.gz MPBMXSPMZOBKRI-NRFANRHFSA-N 0 0 431.517 3.957 50 30 IHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000017207908 557038735 /nfs/dbraw/zinc/03/87/35/557038735.db2.gz DDEBPNBTCPWUSM-NRFANRHFSA-N 0 0 425.481 3.627 50 30 IHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046129877 557039558 /nfs/dbraw/zinc/03/95/58/557039558.db2.gz ZALZJFLPZYTEIV-GOSISDBHSA-N 0 0 444.919 3.684 50 30 IHEARN C=CCN1C(=O)N[C@H](c2cccc(OCc3ccccc3)c2)C(C(=O)OCCOC)=C1C ZINC000023219175 557115278 /nfs/dbraw/zinc/11/52/78/557115278.db2.gz RJHDVZMKYIVRFS-HSZRJFAPSA-N 0 0 436.508 3.982 50 30 IHEARN COC(=O)c1cc(/N=C/c2cc(Br)cc(OC)c2O)ccc1N1CCOCC1 ZINC000098086852 557122984 /nfs/dbraw/zinc/12/29/84/557122984.db2.gz PSMWUTRNJICWDD-WSDLNYQXSA-N 0 0 449.301 3.537 50 30 IHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(Cc3ccccc3F)CC2)c1C#N ZINC000023248962 557133608 /nfs/dbraw/zinc/13/36/08/557133608.db2.gz SSBHDQMPXZOELF-UHFFFAOYSA-N 0 0 449.530 3.513 50 30 IHEARN C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N(CCC#N)Cc2ccco2)o1 ZINC000024828240 557169491 /nfs/dbraw/zinc/16/94/91/557169491.db2.gz GJSGWKRYAYAMGL-CQSZACIVSA-N 0 0 430.461 3.976 50 30 IHEARN CCCCc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)sc2c1 ZINC000024865417 557171846 /nfs/dbraw/zinc/17/18/46/557171846.db2.gz PBNFTMSROBWOJL-UHFFFAOYSA-N 0 0 442.566 3.770 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(C)c3n2C)cc1 ZINC000100821269 557187929 /nfs/dbraw/zinc/18/79/29/557187929.db2.gz YNRQIHVCJWDHAY-GHVJWSGMSA-N 0 0 441.578 3.652 50 30 IHEARN O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccnc3ccccc31)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200545 557248951 /nfs/dbraw/zinc/24/89/51/557248951.db2.gz BXXGXMAIOMLODU-CWTRNNRKSA-N 0 0 442.500 3.631 50 30 IHEARN Nc1nc2n(n1)[C@H](c1ccccc1Br)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200870 557249451 /nfs/dbraw/zinc/24/94/51/557249451.db2.gz ZOVGSZSDIRLJAV-DYZYQPBXSA-N 0 0 426.274 3.632 50 30 IHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(OC)cc1OC ZINC000101284706 557267657 /nfs/dbraw/zinc/26/76/57/557267657.db2.gz FXCFYSGCADMWEJ-FQEVSTJZSA-N 0 0 429.521 3.883 50 30 IHEARN Clc1cc2c(cc1CN=Nc1nc(N3CCCCC3)nc(N3CCCCC3)n1)OCO2 ZINC000008386413 557269796 /nfs/dbraw/zinc/26/97/96/557269796.db2.gz NRVVHLUUTHUHBV-YDZHTSKRSA-N 0 0 443.939 3.680 50 30 IHEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002843759 557322193 /nfs/dbraw/zinc/32/21/93/557322193.db2.gz FMBKMJMXHSJTPW-UHFFFAOYSA-N 0 0 437.481 3.973 50 30 IHEARN COc1ccc(N(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000014242937 557327821 /nfs/dbraw/zinc/32/78/21/557327821.db2.gz OBHIOUKUQJFVNQ-UHFFFAOYSA-N 0 0 436.489 3.734 50 30 IHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102495035 557335528 /nfs/dbraw/zinc/33/55/28/557335528.db2.gz SQMXIGKVDIRNCA-HOGKFDNTSA-N 0 0 446.507 3.579 50 30 IHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102498090 557336579 /nfs/dbraw/zinc/33/65/79/557336579.db2.gz JWKULSPUMKXKLT-YDJIHCHBSA-N 0 0 427.884 3.973 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000102560404 557358922 /nfs/dbraw/zinc/35/89/22/557358922.db2.gz MPIBGFCTDAWURD-HOGKFDNTSA-N 0 0 439.508 3.798 50 30 IHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2 ZINC000102558001 557359022 /nfs/dbraw/zinc/35/90/22/557359022.db2.gz PFTNXFDMVTZIQE-ZHHPLPSFSA-N 0 0 443.455 3.785 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102644024 557363624 /nfs/dbraw/zinc/36/36/24/557363624.db2.gz APGWUQLVRKYAGT-UDOZCRMJSA-N 0 0 427.884 3.949 50 30 IHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1 ZINC000102646167 557363985 /nfs/dbraw/zinc/36/39/85/557363985.db2.gz AQGGKSFLOJZXKI-LEQIOXTRSA-N 0 0 449.503 3.643 50 30 IHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000102747518 557378529 /nfs/dbraw/zinc/37/85/29/557378529.db2.gz ZDFDHCWOSPQRML-MRJHHRETSA-N 0 0 435.455 3.543 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102771365 557381772 /nfs/dbraw/zinc/38/17/72/557381772.db2.gz XOTNVCWDHJNBHT-SJKYFALESA-N 0 0 431.444 3.931 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccs3)ccc2O1 ZINC000102771521 557381809 /nfs/dbraw/zinc/38/18/09/557381809.db2.gz ZOHNOPOXQHYKFC-RHVFDXGSSA-N 0 0 449.532 3.780 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102806375 557387223 /nfs/dbraw/zinc/38/72/23/557387223.db2.gz GQGMUXBGOPMTMB-HOGKFDNTSA-N 0 0 431.492 3.712 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102798600 557389432 /nfs/dbraw/zinc/38/94/32/557389432.db2.gz ZMTGUQQHDSLYMQ-NHFXJNLRSA-N 0 0 434.404 3.818 50 30 IHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102875493 557396794 /nfs/dbraw/zinc/39/67/94/557396794.db2.gz MKAXZLCOWTZCBZ-JBCNATCCSA-N 0 0 435.455 3.543 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102863818 557403483 /nfs/dbraw/zinc/40/34/83/557403483.db2.gz FZDXBVXOWDZYBB-JBCNATCCSA-N 0 0 445.431 3.620 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1C ZINC000102876200 557404059 /nfs/dbraw/zinc/40/40/59/557404059.db2.gz CLXIVSHFSZNIQP-HOGKFDNTSA-N 0 0 430.460 3.726 50 30 IHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102866195 557404402 /nfs/dbraw/zinc/40/44/02/557404402.db2.gz CURLYDSYIUTRAQ-YDJIHCHBSA-N 0 0 431.404 3.625 50 30 IHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)CC ZINC000105002865 557470188 /nfs/dbraw/zinc/47/01/88/557470188.db2.gz MJWOHKGOMUXBCG-DENIHFKCSA-N 0 0 428.598 3.820 50 30 IHEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)c1 ZINC000002415860 562927549 /nfs/dbraw/zinc/92/75/49/562927549.db2.gz VWJXCHFLNCRZML-ZMOGYAJESA-N 0 0 431.477 3.783 50 30 IHEARN CCN(CC)c1cnn(C/C(=N\OC)c2ccc(Cl)cc2)c(=O)c1Br ZINC000012858760 562983233 /nfs/dbraw/zinc/98/32/33/562983233.db2.gz QPBPIYCOGJHMSC-KGENOOAVSA-N 0 0 427.730 3.556 50 30 IHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102486607 568621307 /nfs/dbraw/zinc/62/13/07/568621307.db2.gz FEJGEZPOFYHAJE-XZIUATRESA-N 0 0 437.492 3.695 50 30 IHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(OC)cc1 ZINC000044973779 568625424 /nfs/dbraw/zinc/62/54/24/568625424.db2.gz ZKSPHWWGAJXRFO-QGZVFWFLSA-N 0 0 425.510 3.617 50 30 IHEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 ZINC000000978069 568648499 /nfs/dbraw/zinc/64/84/99/568648499.db2.gz DCXPZICUVPCMQS-NRFANRHFSA-N 0 0 446.429 3.964 50 30 IHEARN O=C1N/C(=N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000015135009 568664093 /nfs/dbraw/zinc/66/40/93/568664093.db2.gz QKVNGIQMTCIDDD-BWMNKJBYSA-N 0 0 431.817 3.750 50 30 IHEARN CNC(=O)c1[nH]cnc1N=C1SC[C@](O)(c2ccccc2Cl)N1c1ccccc1 ZINC000001414251 568790395 /nfs/dbraw/zinc/79/03/95/568790395.db2.gz QFISOSHOXMKXHS-BZSPEZQHSA-N 0 0 427.917 3.509 50 30 IHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)cc1 ZINC000011878972 568820888 /nfs/dbraw/zinc/82/08/88/568820888.db2.gz CSLORBHVYQNEKA-VWLOTQADSA-N 0 0 427.491 3.545 50 30 IHEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000012062073 568821536 /nfs/dbraw/zinc/82/15/36/568821536.db2.gz ZKRHTENMWJSFNM-IBGZPJMESA-N 0 0 444.535 3.766 50 30 IHEARN COc1ccc(N2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccccc3)CC2)cc1 ZINC000015782725 568826317 /nfs/dbraw/zinc/82/63/17/568826317.db2.gz OBHLMRYRYIZYAQ-UHFFFAOYSA-N 0 0 444.535 3.993 50 30 IHEARN COc1ccccc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2ccccc2)CC1 ZINC000015782715 568826404 /nfs/dbraw/zinc/82/64/04/568826404.db2.gz VUDXTCNFYAHSNC-UHFFFAOYSA-N 0 0 444.535 3.993 50 30 IHEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000015913270 568828915 /nfs/dbraw/zinc/82/89/15/568828915.db2.gz RZHMJAFHJNIOQA-JOCHJYFZSA-N 0 0 432.480 3.884 50 30 IHEARN C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(OC)cc1OC ZINC000016393956 568829702 /nfs/dbraw/zinc/82/97/02/568829702.db2.gz DIYLTIJULYCZOT-OAQYLSRUSA-N 0 0 439.537 3.700 50 30 IHEARN C=CCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5O[C@@H]4C)c(=O)n3n2)cc1 ZINC000016736435 568830364 /nfs/dbraw/zinc/83/03/64/568830364.db2.gz VVTOGGWFXYENAE-XWCAUFEOSA-N 0 0 429.501 3.747 50 30 IHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000001074739 568832802 /nfs/dbraw/zinc/83/28/02/568832802.db2.gz SRUSOXBYKCIMCJ-UHFFFAOYSA-N 0 0 427.461 3.734 50 30 IHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccccc2)C1=S ZINC000001125747 568833339 /nfs/dbraw/zinc/83/33/39/568833339.db2.gz RSHWTRXDSOQXKR-IBGZPJMESA-N 0 0 427.957 3.895 50 30 IHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000006135989 568845178 /nfs/dbraw/zinc/84/51/78/568845178.db2.gz GUODENKHNCDNDS-QHCPKHFHSA-N 0 0 443.503 3.935 50 30 IHEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000026965250 568862895 /nfs/dbraw/zinc/86/28/95/568862895.db2.gz ZPGZCCJPJULESV-LGMDPLHJSA-N 0 0 434.546 3.694 50 30 IHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)COC(=O)c2n[nH]c3ccccc32)c1C#N ZINC000016210506 568873212 /nfs/dbraw/zinc/87/32/12/568873212.db2.gz CARQSLNJBOTEGY-UHFFFAOYSA-N 0 0 445.454 3.836 50 30 IHEARN COc1cccc(C=Nn2c(=O)cn[nH]c2=S)c1OCc1ccc(Br)cc1 ZINC000001789197 568907762 /nfs/dbraw/zinc/90/77/62/568907762.db2.gz JGQKBUKZMHLAFV-ZVBGSRNCSA-N 0 0 447.314 3.533 50 30 IHEARN COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1O ZINC000244659570 568915327 /nfs/dbraw/zinc/91/53/27/568915327.db2.gz HFAPFPNJQWWPFE-UHFFFAOYSA-N 0 0 432.362 3.932 50 30 IHEARN COCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccc(OC)cc1 ZINC000252327537 568919671 /nfs/dbraw/zinc/91/96/71/568919671.db2.gz PJEDMAHLYJNDRC-YUUPNMBNSA-N 0 0 442.493 3.683 50 30 IHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2CC(C)C ZINC000524730914 569126169 /nfs/dbraw/zinc/12/61/69/569126169.db2.gz BZFHORYHMDCMDQ-MNDBLIDSSA-N 0 0 447.915 3.716 50 30 biogenic IHEARN Cc1csc(N(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c2ccc(C#N)cc2)n1 ZINC000065493641 569138877 /nfs/dbraw/zinc/13/88/77/569138877.db2.gz OJIGBJWBFSJVAV-UHFFFAOYSA-N 0 0 437.525 3.585 50 30 IHEARN C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)Nc1sccc1C#N ZINC000016862379 569165095 /nfs/dbraw/zinc/16/50/95/569165095.db2.gz NCNBTMUYFQLMPA-ZDUSSCGKSA-N 0 0 445.928 3.696 50 30 IHEARN Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccc(C(=O)NO)cc2)cc1 ZINC000009490429 569184754 /nfs/dbraw/zinc/18/47/54/569184754.db2.gz WOOKBEBQDMLYAQ-UHFFFAOYSA-N 0 0 428.485 3.644 50 30 IHEARN CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc21 ZINC000002544530 569185931 /nfs/dbraw/zinc/18/59/31/569185931.db2.gz KFECDWJTFDFDCP-AFUMVMLFSA-N 0 0 437.521 3.894 50 30 IHEARN O=C(CSc1nc2ccc(N=Cc3cccc([N+](=O)[O-])c3)cc2s1)N1CCOCC1 ZINC000252600192 569193702 /nfs/dbraw/zinc/19/37/02/569193702.db2.gz DOGFXKXPQREMKR-UHFFFAOYSA-N 0 0 442.522 3.906 50 30 IHEARN CC1=NN(c2ccc(I)cc2)C(=O)C1=Nc1ccc(N(C)C)cc1 ZINC000252620645 569199298 /nfs/dbraw/zinc/19/92/98/569199298.db2.gz MINICRWQQJBFSQ-UHFFFAOYSA-N 0 0 432.265 3.852 50 30 IHEARN Cc1ccc(C(=O)N=c2c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1C ZINC000252669341 569209827 /nfs/dbraw/zinc/20/98/27/569209827.db2.gz HFRHZFITAZRUFQ-UHFFFAOYSA-N 0 0 439.519 3.843 50 30 IHEARN Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002253797 569216717 /nfs/dbraw/zinc/21/67/17/569216717.db2.gz CZGFYCZMDNSOLG-WSFCMVBOSA-N 0 0 448.914 3.611 50 30 IHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002272315 569217608 /nfs/dbraw/zinc/21/76/08/569217608.db2.gz VXDPGOLZTNESPE-MGPUTAFESA-N 0 0 434.448 3.843 50 30 IHEARN C=CCNC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Br ZINC000002904376 569263728 /nfs/dbraw/zinc/26/37/28/569263728.db2.gz KARCFMMDMYJDRY-UHFFFAOYSA-N 0 0 425.286 3.803 50 30 IHEARN CCc1c(C)sc(N[C@@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)c1C#N ZINC000002322207 569274231 /nfs/dbraw/zinc/27/42/31/569274231.db2.gz AKWQNHIXMIENFW-IBGZPJMESA-N 0 0 439.459 3.693 50 30 IHEARN COc1cc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc2c1OCO2 ZINC000253470782 569282410 /nfs/dbraw/zinc/28/24/10/569282410.db2.gz DIANWQNLZSFANO-MJGOQNOKSA-N 0 0 437.242 3.526 50 30 IHEARN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4C(=O)C[C@@]32C)O1 ZINC000253503999 569283586 /nfs/dbraw/zinc/28/35/86/569283586.db2.gz KPMVTEIRVTYPFF-LZWHEALWSA-N 0 0 428.525 3.538 50 30 biogenic IHEARN C=CCN1C(=O)[C@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@@H](C(=O)c3cccc(OC)c3)[C@H]2C1=O ZINC000253529942 569283814 /nfs/dbraw/zinc/28/38/14/569283814.db2.gz ZJOZCNSKFUTVCG-NEWJYFPISA-N 0 0 442.515 3.648 50 30 IHEARN CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009095802 569293731 /nfs/dbraw/zinc/29/37/31/569293731.db2.gz ZGJMVJIXVBLEKR-UHFFFAOYSA-N 0 0 433.537 3.943 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000002389034 569295979 /nfs/dbraw/zinc/29/59/79/569295979.db2.gz RJRGRPORLLEQDE-QFIPXVFZSA-N 0 0 446.425 3.996 50 30 IHEARN COc1cccc(/C=N/Nc2nn3c(=O)c4ccccc4nc3c3ccccc32)c1OC ZINC000011995061 569303461 /nfs/dbraw/zinc/30/34/61/569303461.db2.gz UYWKVLHQSCQNMY-AFUMVMLFSA-N 0 0 425.448 3.859 50 30 IHEARN COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1 ZINC000012985452 569305655 /nfs/dbraw/zinc/30/56/55/569305655.db2.gz VGWATBGEPJTCCU-UHFFFAOYSA-N 0 0 432.549 3.957 50 30 IHEARN C[C@@H](Sc1nnc(-c2ccc(Cl)cc2Cl)n1N)C(=O)Nc1ccc(C#N)cc1 ZINC000013113146 569310616 /nfs/dbraw/zinc/31/06/16/569310616.db2.gz NFLAABQWQRFLSL-SNVBAGLBSA-N 0 0 433.324 3.957 50 30 IHEARN Cc1nc(C(=O)NC[C@H](c2cccc(F)c2)N2CCOCC2)c(Br)s1 ZINC000328592739 569317341 /nfs/dbraw/zinc/31/73/41/569317341.db2.gz CVMFXRYBONRZNY-CQSZACIVSA-N 0 0 428.327 3.731 50 30 IHEARN C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(Br)cc1 ZINC000020160830 569353914 /nfs/dbraw/zinc/35/39/14/569353914.db2.gz QTAMHNDJXIQQIL-UHFFFAOYSA-N 0 0 434.315 3.876 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309692 569359921 /nfs/dbraw/zinc/35/99/21/569359921.db2.gz OWSGWCJFPJTAMQ-FQEVSTJZSA-N 0 0 444.915 3.584 50 30 IHEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020310651 569360101 /nfs/dbraw/zinc/36/01/01/569360101.db2.gz HNFFFOARVXNNTJ-FQEVSTJZSA-N 0 0 428.916 3.966 50 30 IHEARN Cc1sc(NC(=O)CN2CCC(c3c[nH]c4ccc(C(N)=O)cc43)CC2)c(C#N)c1C ZINC000095466735 569371085 /nfs/dbraw/zinc/37/10/85/569371085.db2.gz XLVBAVKRDUKMGX-UHFFFAOYSA-N 0 0 435.553 3.635 50 30 IHEARN Cc1cccc(C)c1-n1c(S[C@@H](C)C#N)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 ZINC000002657690 569415585 /nfs/dbraw/zinc/41/55/85/569415585.db2.gz XBEJWEQPAVADNL-INIZCTEOSA-N 0 0 441.582 3.806 50 30 IHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000002701504 569417470 /nfs/dbraw/zinc/41/74/70/569417470.db2.gz AJPAGXAXCZPQKE-FQEVSTJZSA-N 0 0 443.503 3.843 50 30 IHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000227155601 569431639 /nfs/dbraw/zinc/43/16/39/569431639.db2.gz URUJIOCTJFPOLZ-UHFFFAOYSA-N 0 0 446.891 3.517 50 30 IHEARN COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2C[C@H]2CCCO2)cc1 ZINC000003222534 569442024 /nfs/dbraw/zinc/44/20/24/569442024.db2.gz UXEJOFRGKYVGHF-HXUWFJFHSA-N 0 0 449.536 3.735 50 30 IHEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cccc3ccccc32)n1N ZINC000003252521 569442969 /nfs/dbraw/zinc/44/29/69/569442969.db2.gz JUPACESLRSRSFU-UHFFFAOYSA-N 0 0 448.939 3.992 50 30 IHEARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccccc3C#N)C2=O)cc1 ZINC000003376960 569448649 /nfs/dbraw/zinc/44/86/49/569448649.db2.gz ZVPANRKSZOIIIF-UHFFFAOYSA-N 0 0 427.460 3.571 50 30 IHEARN COC[C@@H](C)n1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O ZINC000003403262 569449811 /nfs/dbraw/zinc/44/98/11/569449811.db2.gz CIXIIAQZHUAIPT-CYBMUJFWSA-N 0 0 442.928 3.860 50 30 IHEARN C=CCNC(=O)CSc1nc2cc(OC)c(OC)cc2c(=O)n1CCC1=CCCCC1 ZINC000003455305 569451776 /nfs/dbraw/zinc/45/17/76/569451776.db2.gz IWJAHNMPZWJWPC-UHFFFAOYSA-N 0 0 443.569 3.699 50 30 IHEARN C[C@]1(c2ccc(F)cc2Br)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O ZINC000058404315 569454259 /nfs/dbraw/zinc/45/42/59/569454259.db2.gz BRLBYNZNYVYBBI-HXUWFJFHSA-N 0 0 441.260 3.680 50 30 IHEARN COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccccc3C)cc2)cc1 ZINC000008454044 569465178 /nfs/dbraw/zinc/46/51/78/569465178.db2.gz SXYRVODQVHLPOQ-UQQQWYQISA-N 0 0 437.521 3.958 50 30 IHEARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000008705839 569470406 /nfs/dbraw/zinc/47/04/06/569470406.db2.gz KDKMYALTFOFWHE-BEFAXECRSA-N 0 0 443.594 3.845 50 30 IHEARN C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)Cc3cccs3)sc2c1 ZINC000008767347 569474841 /nfs/dbraw/zinc/47/48/41/569474841.db2.gz NQSMDBDQRPSPSN-UHFFFAOYSA-N 0 0 433.580 3.902 50 30 IHEARN CCN(CC)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)c(O)c1 ZINC000008815612 569476742 /nfs/dbraw/zinc/47/67/42/569476742.db2.gz YEQJIOJCOGIMBF-FSJBWODESA-N 0 0 436.451 3.893 50 30 IHEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008951442 569489886 /nfs/dbraw/zinc/48/98/86/569489886.db2.gz WBDOIWFEEHVLGR-XKYMITNMSA-N 0 0 435.487 3.883 50 30 IHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1 ZINC000008951529 569489890 /nfs/dbraw/zinc/48/98/90/569489890.db2.gz VHZTYJKRTZNELN-OAQYLSRUSA-N 0 0 435.480 3.852 50 30 IHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1OC ZINC000009046904 569498457 /nfs/dbraw/zinc/49/84/57/569498457.db2.gz TWINHJAGKNECBO-JOCHJYFZSA-N 0 0 430.460 3.877 50 30 IHEARN Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(cc4ccccn4c3=O)n2C(C)C)cc1[N+](=O)[O-] ZINC000009281998 569518668 /nfs/dbraw/zinc/51/86/68/569518668.db2.gz QUFJIBPUYASCBE-XTCLZLMSSA-N 0 0 441.447 3.665 50 30 IHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302651 569520882 /nfs/dbraw/zinc/52/08/82/569520882.db2.gz XHNCUUCUWOMSCJ-CQSZACIVSA-N 0 0 429.571 3.948 50 30 IHEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccncc1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000009306124 569521302 /nfs/dbraw/zinc/52/13/02/569521302.db2.gz NUOQKDZDKFSTSA-QFIPXVFZSA-N 0 0 443.425 3.803 50 30 IHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccs3)ccc2O1 ZINC000009360710 569525788 /nfs/dbraw/zinc/52/57/88/569525788.db2.gz VJJLGPAVXCRHRM-VFNWGFHPSA-N 0 0 449.532 3.937 50 30 IHEARN CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1cccc(C#N)c1 ZINC000009376707 569527379 /nfs/dbraw/zinc/52/73/79/569527379.db2.gz HADDTTDZRQAAAW-QGZVFWFLSA-N 0 0 432.343 3.811 50 30 IHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CCCCC1 ZINC000009451619 569536396 /nfs/dbraw/zinc/53/63/96/569536396.db2.gz JWRXGQLYYRVUMQ-WFJJUKAGSA-N 0 0 426.991 3.517 50 30 IHEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000009494390 569540949 /nfs/dbraw/zinc/54/09/49/569540949.db2.gz OOIUMFYLRFTCQT-KRWDZBQOSA-N 0 0 425.510 3.955 50 30 IHEARN CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1 ZINC000009508360 569542327 /nfs/dbraw/zinc/54/23/27/569542327.db2.gz BTBMESKWAXYXBJ-UHFFFAOYSA-N 0 0 427.526 3.772 50 30 IHEARN C=CCOC(=O)c1sc(NC(=O)COc2cccc([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000009516113 569543459 /nfs/dbraw/zinc/54/34/59/569543459.db2.gz YCLRXGTYYGDPND-UHFFFAOYSA-N 0 0 448.453 3.502 50 30 IHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000009846285 569571029 /nfs/dbraw/zinc/57/10/29/569571029.db2.gz GDKIRGXDRZTDEZ-UXTWZOPHSA-N 0 0 430.457 3.663 50 30 IHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1[C@@H]1COc2ccccc2O1 ZINC000009959758 569575235 /nfs/dbraw/zinc/57/52/35/569575235.db2.gz LPFJHGCCBPYUMV-IBGZPJMESA-N 0 0 447.520 3.585 50 30 IHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(Cl)cc1 ZINC000009969616 569576112 /nfs/dbraw/zinc/57/61/12/569576112.db2.gz IUSZINPSURETBD-XCLFUZPHSA-N 0 0 427.884 3.888 50 30 IHEARN C[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)sc2C1 ZINC000010186983 569578527 /nfs/dbraw/zinc/57/85/27/569578527.db2.gz ZTNLKDUNZUDMMD-SWLSCSKDSA-N 0 0 435.596 3.598 50 30 IHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)sc2C1 ZINC000010186982 569578536 /nfs/dbraw/zinc/57/85/36/569578536.db2.gz ZTNLKDUNZUDMMD-IUODEOHRSA-N 0 0 435.596 3.598 50 30 IHEARN N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCCC2 ZINC000010186993 569578550 /nfs/dbraw/zinc/57/85/50/569578550.db2.gz ZJMNBSUIAUQQRZ-HNNXBMFYSA-N 0 0 435.596 3.742 50 30 IHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000010272060 569580156 /nfs/dbraw/zinc/58/01/56/569580156.db2.gz VPDXFCDTVAJBHY-OCTXWABXSA-N 0 0 428.437 3.659 50 30 biogenic IHEARN