smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc([N+](=O)[O-])cc3)nc12 ZINC000005525961 960736072 /nfs/dbraw/zinc/73/60/72/960736072.db2.gz HLJXXNZQKJWBJK-LPYMAVHISA-N 0 0 403.398 3.867 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1ccccc1 ZINC000006066285 960828762 /nfs/dbraw/zinc/82/87/62/960828762.db2.gz MGEMGBQKXBXQLP-CSKARUKUSA-N 0 0 403.232 3.545 50 30 HHEARN COc1ccc(-n2nnnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000012603728 962300736 /nfs/dbraw/zinc/30/07/36/962300736.db2.gz DMADXLHOGIYITE-MOSHPQCFSA-N 0 0 421.526 3.644 50 30 HHEARN C#CC(CC)(CC)NC(=O)COC(=O)/C=C/c1ccc(OCCC)c(OCC)c1 ZINC000012851046 962338710 /nfs/dbraw/zinc/33/87/10/962338710.db2.gz UUKHLAZTGUWWCU-WYMLVPIESA-N 0 0 401.503 3.739 50 30 HHEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccccn2)n1C ZINC000014976082 962617088 /nfs/dbraw/zinc/61/70/88/962617088.db2.gz LXNIVQCENICMOS-KRWDZBQOSA-N 0 0 413.934 3.769 50 30 HHEARN COc1cccc(/C=C2/CN(C(=O)N(C)C)C/C(=C/c3cccc(OC)c3)C2=O)c1 ZINC000095460169 969040251 /nfs/dbraw/zinc/04/02/51/969040251.db2.gz NPVYXUJPELLAFF-YZLQMOBTSA-N 0 0 406.482 3.737 50 30 HHEARN Cc1cccc(C(=O)N[C@H](C)C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1 ZINC000096446571 969044023 /nfs/dbraw/zinc/04/40/23/969044023.db2.gz WZPBEBSMGAVEQG-VVRYKASASA-N 0 0 420.509 3.537 50 30 HHEARN O=C(/C=C\c1cc2c(cc1Br)OCO2)c1cccc(N2CCOCC2)c1 ZINC000096931893 969057868 /nfs/dbraw/zinc/05/78/68/969057868.db2.gz IFRZBNLPQOASRD-PLNGDYQASA-N 0 0 416.271 3.911 50 30 HHEARN Cn1ncc(C#N)c1NC(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000096941376 969058792 /nfs/dbraw/zinc/05/87/92/969058792.db2.gz ABZRQFLLHXGQJG-XFXZXTDPSA-N 0 0 412.428 3.935 50 30 HHEARN C[C@H](NC(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)c1ccccc1 ZINC000104591097 969203375 /nfs/dbraw/zinc/20/33/75/969203375.db2.gz KAUQXQQUEMVBQX-NYHXXUGCSA-N 0 0 420.387 3.778 50 30 HHEARN Cc1cccc(N=C2S[C@H](C)CN2C(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c1 ZINC000254305716 970569311 /nfs/dbraw/zinc/56/93/11/970569311.db2.gz WVVCSYJOVFUOEX-OAHLLOKOSA-N 0 0 418.522 3.916 50 30 HHEARN CC(C)N=c1scc(-c2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000254386749 970570792 /nfs/dbraw/zinc/57/07/92/970570792.db2.gz WTOOVIJHJWLLAN-UHFFFAOYSA-N 0 0 400.416 3.638 50 30 HHEARN COc1ccc(C=NOCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC ZINC000254478685 970573328 /nfs/dbraw/zinc/57/33/28/970573328.db2.gz LMMAFKCGZFAZEO-UHFFFAOYSA-N 0 0 404.466 3.960 50 30 HHEARN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2F)CC1 ZINC000002871312 132258882 /nfs/dbraw/zinc/25/88/82/132258882.db2.gz VUVNVKZSJLLSIZ-UHFFFAOYSA-N 0 0 414.868 3.662 50 30 HHEARN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1 ZINC000004820346 132289541 /nfs/dbraw/zinc/28/95/41/132289541.db2.gz PXDLSGCHFZOROY-UHFFFAOYSA-N 0 0 418.428 3.505 50 30 HHEARN Cc1nn(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)c(=O)c(C#N)c1C ZINC000007385406 132324304 /nfs/dbraw/zinc/32/43/04/132324304.db2.gz KNWXHLUIEVRVBS-HXUWFJFHSA-N 0 0 416.506 3.612 50 30 HHEARN CC(=O)c1ccc(NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c([N+](=O)[O-])c1 ZINC000040149292 518383928 /nfs/dbraw/zinc/38/39/28/518383928.db2.gz TWVGQBOQQRBXIH-UHFFFAOYSA-N 0 0 422.420 3.621 50 30 HHEARN C=CCN(C(=O)c1ccc(F)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025735 518738950 /nfs/dbraw/zinc/73/89/50/518738950.db2.gz IHYZZWMHTOCOIG-INIZCTEOSA-N 0 0 414.477 3.950 50 30 HHEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C ZINC000036004251 518739538 /nfs/dbraw/zinc/73/95/38/518739538.db2.gz ODVJVXQYEAHGNN-CQSZACIVSA-N 0 0 402.878 3.971 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)C1CC1 ZINC000036122151 518752745 /nfs/dbraw/zinc/75/27/45/518752745.db2.gz PMXDBJXSDZCMIF-FQEVSTJZSA-N 0 0 424.566 3.986 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)C(C)C ZINC000036119729 518753681 /nfs/dbraw/zinc/75/36/81/518753681.db2.gz QTIZABRPIUWGPJ-HXUWFJFHSA-N 0 0 412.555 3.924 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)CC ZINC000036122145 518756011 /nfs/dbraw/zinc/75/60/11/518756011.db2.gz XHFCUPIXHJOUNG-LJQANCHMSA-N 0 0 412.555 3.986 50 30 HHEARN C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@@H](O)CCC ZINC000036206604 518800797 /nfs/dbraw/zinc/80/07/97/518800797.db2.gz JUUXEZQYYHHVIH-HNNXBMFYSA-N 0 0 413.543 3.809 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000012438250 518828404 /nfs/dbraw/zinc/82/84/04/518828404.db2.gz MOTVMDFHMMVJRP-YXKDWKSPSA-N 0 0 408.888 3.780 50 30 HHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000001127906 518837227 /nfs/dbraw/zinc/83/72/27/518837227.db2.gz QVLRUSJZOHSXCK-LJQANCHMSA-N 0 0 411.433 3.576 50 30 HHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000001127903 518837468 /nfs/dbraw/zinc/83/74/68/518837468.db2.gz QVLRUSJZOHSXCK-IBGZPJMESA-N 0 0 411.433 3.576 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000034261949 518843762 /nfs/dbraw/zinc/84/37/62/518843762.db2.gz JYOJVSALGXIVCI-IZUALYBUSA-N 0 0 412.283 3.842 50 30 HHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000012111608 518852885 /nfs/dbraw/zinc/85/28/85/518852885.db2.gz KYKXUPGNGRQCBI-HXUWFJFHSA-N 0 0 421.449 3.858 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4ccc(C)c(C)c4o3)ccc2OCC1=O ZINC000032593362 518874307 /nfs/dbraw/zinc/87/43/07/518874307.db2.gz BIKGXLSOSYEIPA-UHFFFAOYSA-N 0 0 404.422 3.574 50 30 HHEARN C=CCNC(=O)Cc1ccc(N(Cc2ccc(OC)cc2)C(=O)c2ccco2)cc1 ZINC000037556487 518901996 /nfs/dbraw/zinc/90/19/96/518901996.db2.gz JPPFTDNZRTUSMK-UHFFFAOYSA-N 0 0 404.466 3.980 50 30 HHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000035871935 518920953 /nfs/dbraw/zinc/92/09/53/518920953.db2.gz UDVQGFCQAZDHTN-TZIWHRDSSA-N 0 0 415.459 3.875 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000016741325 519017939 /nfs/dbraw/zinc/01/79/39/519017939.db2.gz FKUJOYILTXFXAH-OAQYLSRUSA-N 0 0 421.449 3.730 50 30 HHEARN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 ZINC000009615240 519038506 /nfs/dbraw/zinc/03/85/06/519038506.db2.gz DYTCQFVFNSYPMY-CQSZACIVSA-N 0 0 408.907 3.698 50 30 HHEARN C=CCc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OCC)c1O ZINC000032639065 519126458 /nfs/dbraw/zinc/12/64/58/519126458.db2.gz OADLYFXPPYJRIY-HAHDFKILSA-N 0 0 410.495 3.985 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NC1CCCCC1)CCC3 ZINC000000632097 519159792 /nfs/dbraw/zinc/15/97/92/519159792.db2.gz RVYQXBULEMODLG-UHFFFAOYSA-N 0 0 403.573 3.674 50 30 HHEARN C=CCn1c(N)cc(=O)nc1SCC(=O)N(C1CCCCC1)C1CCCCC1 ZINC000039421477 519193871 /nfs/dbraw/zinc/19/38/71/519193871.db2.gz JDMAETWXARPCNB-UHFFFAOYSA-N 0 0 404.580 3.598 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)N2CCC[C@H](C)C2)nc2cc(Cl)ccc2c1=O ZINC000032911043 519255293 /nfs/dbraw/zinc/25/52/93/519255293.db2.gz WTKYIMCOOSRVLF-UONOGXRCSA-N 0 0 405.951 3.975 50 30 HHEARN C=CCn1c(S[C@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000040127462 519260238 /nfs/dbraw/zinc/26/02/38/519260238.db2.gz NCGKWLZAJHZCIK-OAHLLOKOSA-N 0 0 419.514 3.969 50 30 HHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](CCCC)C(C)=O)nc21 ZINC000036235015 519264590 /nfs/dbraw/zinc/26/45/90/519264590.db2.gz MFFSLIIAPGKVPK-INIZCTEOSA-N 0 0 411.531 3.522 50 30 HHEARN CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(O)c(Br)c1 ZINC000036612618 519370497 /nfs/dbraw/zinc/37/04/97/519370497.db2.gz MPMMGUHTPYADDR-QGZVFWFLSA-N 0 0 403.301 3.674 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1OC ZINC000027533265 520529577 /nfs/dbraw/zinc/52/95/77/520529577.db2.gz KOKCRNQENBQNSA-IIBYNOLFSA-N 0 0 419.477 3.943 50 30 HHEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)c(Br)cc1O ZINC000032116868 520647716 /nfs/dbraw/zinc/64/77/16/520647716.db2.gz RPSDCTFRWPSHJS-NKVSQWTQSA-N 0 0 419.279 3.721 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009419986 520903762 /nfs/dbraw/zinc/90/37/62/520903762.db2.gz HWRLUAOOVCCYMP-WFJJUKAGSA-N 0 0 424.588 3.513 50 30 HHEARN COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(Br)c1O ZINC000022148037 522005539 /nfs/dbraw/zinc/00/55/39/522005539.db2.gz KIYXXGUWSNFJGO-XKZIYDEJSA-N 0 0 418.335 3.623 50 30 HHEARN COC(=O)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000095351746 522169115 /nfs/dbraw/zinc/16/91/15/522169115.db2.gz GUXKOCUKGJWDBU-IBGZPJMESA-N 0 0 415.449 3.929 50 30 HHEARN COC(=O)c1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019536163 522172615 /nfs/dbraw/zinc/17/26/15/522172615.db2.gz NGNQTQWXXVDCDN-NRFANRHFSA-N 0 0 409.482 3.927 50 30 HHEARN CN(CCC#N)C(=O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 ZINC000036811555 522668963 /nfs/dbraw/zinc/66/89/63/522668963.db2.gz POFYSBSMRZBEGM-UHFFFAOYSA-N 0 0 416.978 3.558 50 30 HHEARN COC(=O)C1=C(Nc2cccc(F)c2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036257401 522894827 /nfs/dbraw/zinc/89/48/27/522894827.db2.gz SIFLCZNHNOHRTA-RQZCQDPDSA-N 0 0 415.442 3.996 50 30 HHEARN COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc3c(c1)OCC(=O)N3)=C2 ZINC000049543472 523023381 /nfs/dbraw/zinc/02/33/81/523023381.db2.gz ATWLFQWAUVXIEG-UHFFFAOYSA-N 0 0 422.481 3.525 50 30 biogenic HHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4)CC3=O)n2)cc1OC ZINC000009050420 523163042 /nfs/dbraw/zinc/16/30/42/523163042.db2.gz YZNFSCSEEHCMDT-UHFFFAOYSA-N 0 0 407.495 3.540 50 30 HHEARN COc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1cccc2cccnc21 ZINC000020608075 523458478 /nfs/dbraw/zinc/45/84/78/523458478.db2.gz HOGJPPMTCRWKSQ-FOKLQQMPSA-N 0 0 403.398 3.809 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1 ZINC000102787595 523786603 /nfs/dbraw/zinc/78/66/03/523786603.db2.gz NQRLOIZLVALEDN-FCDQGJHFSA-N 0 0 419.934 3.724 50 30 HHEARN CCc1cc2c(ncn(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)c2=O)s1 ZINC000031757568 523847006 /nfs/dbraw/zinc/84/70/06/523847006.db2.gz HPIMBXRMWAECOQ-UHFFFAOYSA-N 0 0 414.918 3.929 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C\c2cnc3ccccc3n2)c1 ZINC000035333786 524407923 /nfs/dbraw/zinc/40/79/23/524407923.db2.gz SFHGUIFTXLHPBA-HJWRWDBZSA-N 0 0 414.465 3.750 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973641 524531061 /nfs/dbraw/zinc/53/10/61/524531061.db2.gz BXVFXKYIRVOZRN-UHFFFAOYSA-N 0 0 419.529 3.795 50 30 HHEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(F)cc3)c2c1 ZINC000008023748 525490953 /nfs/dbraw/zinc/49/09/53/525490953.db2.gz ZHOSXXXUAUNEII-OAQYLSRUSA-N 0 0 408.429 3.843 50 30 HHEARN COc1ccc2c(c1)[nH]cc2C(=O)C1=CN(C)CCc2cc3c(c(OC)c21)OCO3 ZINC000049543097 525597616 /nfs/dbraw/zinc/59/76/16/525597616.db2.gz DBTKOMLFOWWDQZ-UHFFFAOYSA-N 0 0 406.438 3.626 50 30 biogenic HHEARN C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(C#N)cc1 ZINC000032910448 526002108 /nfs/dbraw/zinc/00/21/08/526002108.db2.gz BRTDDDYTJMRHIB-ZDUSSCGKSA-N 0 0 416.466 3.512 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)o1 ZINC000001467563 526025430 /nfs/dbraw/zinc/02/54/30/526025430.db2.gz MRSBCQYVWDTQSW-NRFANRHFSA-N 0 0 417.465 3.828 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000018209017 526269097 /nfs/dbraw/zinc/26/90/97/526269097.db2.gz OHCRMFNVNAYNOW-IBGZPJMESA-N 0 0 404.378 3.966 50 30 HHEARN N#CC1(NC(=O)CN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1 ZINC000029820541 526433443 /nfs/dbraw/zinc/43/34/43/526433443.db2.gz IJMITHGJSSUPBA-QGZVFWFLSA-N 0 0 423.344 3.739 50 30 HHEARN N#CCSc1ccccc1C(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1 ZINC000040080629 526477599 /nfs/dbraw/zinc/47/75/99/526477599.db2.gz RROQQXLZEVBSOV-IBGZPJMESA-N 0 0 415.946 3.759 50 30 HHEARN N#Cc1cc(C#N)c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc1N ZINC000030831886 526539404 /nfs/dbraw/zinc/53/94/04/526539404.db2.gz XCXXCLYZXTWBJV-UHFFFAOYSA-N 0 0 411.490 3.963 50 30 HHEARN O=C(CCc1nc(-c2ccsc2)no1)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000022476685 526647690 /nfs/dbraw/zinc/64/76/90/526647690.db2.gz VRRHJGGOAWOMQX-UHFFFAOYSA-N 0 0 405.401 3.917 50 30 HHEARN N#Cc1cccc(NC(=O)c2ccc(NC[C@H](CO)Cc3ccco3)c([N+](=O)[O-])c2)c1 ZINC000032829387 526722306 /nfs/dbraw/zinc/72/23/06/526722306.db2.gz HWORFPSNVXSYJS-MRXNPFEDSA-N 0 0 420.425 3.575 50 30 HHEARN Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040286777 526753155 /nfs/dbraw/zinc/75/31/55/526753155.db2.gz XHXNKFILVNEYOD-UHFFFAOYSA-N 0 0 418.519 3.670 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(Cc1ccncc1)CO3 ZINC000008990521 527124147 /nfs/dbraw/zinc/12/41/47/527124147.db2.gz LIYZAUAIQNUOSB-YVNNLAQVSA-N 0 0 414.417 3.779 50 30 HHEARN O=S(=O)(N/N=C\c1ccc(OCc2ccccc2F)cc1)c1ccc(F)cc1 ZINC000032577547 527203607 /nfs/dbraw/zinc/20/36/07/527203607.db2.gz OSIZLVSGLDSSRE-QRVIBDJDSA-N 0 0 402.422 3.856 50 30 HHEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccco3)n2)cc1)N1CCCC1 ZINC000026688751 527268561 /nfs/dbraw/zinc/26/85/61/527268561.db2.gz SLURERHMBDRVCC-XDHOZWIPSA-N 0 0 402.501 3.634 50 30 HHEARN Cc1nn(-c2ccccc2)c(CN2c3cccc4cccc(c34)S2(=O)=O)c1C#N ZINC000032745091 527545334 /nfs/dbraw/zinc/54/53/34/527545334.db2.gz BGVIXTAQPAVXSI-UHFFFAOYSA-N 0 0 400.463 3.915 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)cc1)Nc1ccccc1F ZINC000032973669 527621993 /nfs/dbraw/zinc/62/19/93/527621993.db2.gz ZHPBADYXDGEMGX-UHFFFAOYSA-N 0 0 411.456 3.756 50 30 HHEARN O=C(C#Cc1ccccc1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055167232 527663208 /nfs/dbraw/zinc/66/32/08/527663208.db2.gz VQSKVOMVSVHBHC-HSZRJFAPSA-N 0 0 407.945 3.505 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000013131060 527672220 /nfs/dbraw/zinc/67/22/20/527672220.db2.gz CYXXTXTVPQUQID-LJQANCHMSA-N 0 0 422.872 3.600 50 30 HHEARN O=C1CCCC2=C1C(c1cc3c(cc1Br)OCO3)C1=C(CCCC1=O)N2 ZINC000000636870 557030130 /nfs/dbraw/zinc/03/01/30/557030130.db2.gz CLYRDIXZEKKPBF-UHFFFAOYSA-N 0 0 416.271 3.879 50 30 HHEARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009539505 557112364 /nfs/dbraw/zinc/11/23/64/557112364.db2.gz OETYWIZDFRCAJH-ONNFQVAWSA-N 0 0 420.874 3.929 50 30 HHEARN C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000001044649 557155516 /nfs/dbraw/zinc/15/55/16/557155516.db2.gz YGVXZYCVTCKMMO-KGENOOAVSA-N 0 0 402.859 3.960 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1OC ZINC000001220249 557248112 /nfs/dbraw/zinc/24/81/12/557248112.db2.gz ZBOVXTDKKCUTDP-LASGFXPTSA-N 0 0 403.891 3.521 50 30 HHEARN CCOC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002432674 557346914 /nfs/dbraw/zinc/34/69/14/557346914.db2.gz VQQCNPYHRAVRAY-HXUWFJFHSA-N 0 0 424.419 3.719 50 30 HHEARN COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000002573700 557357387 /nfs/dbraw/zinc/35/73/87/557357387.db2.gz BRUUTWGPINYWMH-GOSISDBHSA-N 0 0 409.873 3.689 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000003094448 557445826 /nfs/dbraw/zinc/44/58/26/557445826.db2.gz WRWLWXWPUJIZLO-SFHVURJKSA-N 0 0 403.862 3.751 50 30 HHEARN COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000003664053 557497366 /nfs/dbraw/zinc/49/73/66/557497366.db2.gz BRUUTWGPINYWMH-SFHVURJKSA-N 0 0 409.873 3.689 50 30 HHEARN CCOc1cccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004170853 557523902 /nfs/dbraw/zinc/52/39/02/557523902.db2.gz YBRCUVSYIJHVMA-OAQYLSRUSA-N 0 0 413.514 3.879 50 30 HHEARN CCCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2cc(Br)ccc21 ZINC000004553740 557566586 /nfs/dbraw/zinc/56/65/86/557566586.db2.gz QBHOKPFLDQAPCE-OVKVCFKUSA-N 0 0 404.260 3.659 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000004624619 557573718 /nfs/dbraw/zinc/57/37/18/557573718.db2.gz SZTVHLWNMURXND-QGZVFWFLSA-N 0 0 411.841 3.796 50 30 HHEARN Cc1ccc(/N=C(C(=N\c2ccc(C)cc2)\N2CCOCC2)/N2CCOCC2)cc1 ZINC000004660246 557577456 /nfs/dbraw/zinc/57/74/56/557577456.db2.gz IYGASNNFQCVNJB-MJPLYFDISA-N 0 0 406.530 3.728 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000004986749 557621030 /nfs/dbraw/zinc/62/10/30/557621030.db2.gz IKAXMMKNSKDALU-SJLPKXTDSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC ZINC000004987350 557621379 /nfs/dbraw/zinc/62/13/79/557621379.db2.gz LEELOHNCMSMVFA-DOTOQJQBSA-N 0 0 407.466 3.717 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000005884002 557679268 /nfs/dbraw/zinc/67/92/68/557679268.db2.gz WATIDLPBAMAGSL-INIZCTEOSA-N 0 0 411.483 3.565 50 30 HHEARN COc1cc(OC)c(C=NN2C(=S)N=NC2c2ccccc2Cl)c(OC)c1 ZINC000006004259 557683892 /nfs/dbraw/zinc/68/38/92/557683892.db2.gz MZHVBQWTFKCBSL-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000006192747 557693717 /nfs/dbraw/zinc/69/37/17/557693717.db2.gz ZYJBHCMYNMCYED-HNNXBMFYSA-N 0 0 410.455 3.521 50 30 HHEARN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000006693060 557715270 /nfs/dbraw/zinc/71/52/70/557715270.db2.gz WMCLUKZUUPOWFW-NRFANRHFSA-N 0 0 423.509 3.571 50 30 HHEARN Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1 ZINC000002889058 557768082 /nfs/dbraw/zinc/76/80/82/557768082.db2.gz DQMCYCGYRYDRGQ-ZMOGYAJESA-N 0 0 400.866 3.597 50 30 HHEARN Cc1ccc(NC(=O)c2[nH]cnc2N=C2SC[C@@](C)(O)N2c2ccccc2)cc1 ZINC000005800768 557796457 /nfs/dbraw/zinc/79/64/57/557796457.db2.gz BVHRUJINJGFAJZ-VUSVCRIZSA-N 0 0 407.499 3.920 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 ZINC000009123730 557824404 /nfs/dbraw/zinc/82/44/04/557824404.db2.gz QPUCFVJQKORGKJ-MRXNPFEDSA-N 0 0 420.259 3.657 50 30 HHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009311916 557836397 /nfs/dbraw/zinc/83/63/97/557836397.db2.gz XLDFLALXNFDBGZ-HNNXBMFYSA-N 0 0 417.215 3.565 50 30 HHEARN COc1ccc(OS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 ZINC000004323390 557844718 /nfs/dbraw/zinc/84/47/18/557844718.db2.gz NHOJOVOAJMKMJD-UHFFFAOYSA-N 0 0 406.419 3.999 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000019781623 558281063 /nfs/dbraw/zinc/28/10/63/558281063.db2.gz RFPWYHMOHQJULO-FQEVSTJZSA-N 0 0 407.466 3.960 50 30 biogenic HHEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000020028823 558323039 /nfs/dbraw/zinc/32/30/39/558323039.db2.gz HYPUTOJLNCCZPD-FQEVSTJZSA-N 0 0 414.933 3.803 50 30 HHEARN COc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)cc1 ZINC000012092658 558324512 /nfs/dbraw/zinc/32/45/12/558324512.db2.gz MQMGKDGRWSUPJZ-IBGZPJMESA-N 0 0 423.513 3.663 50 30 HHEARN CC(C)[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000033871838 558434937 /nfs/dbraw/zinc/43/49/37/558434937.db2.gz ZNSHHAWRKOQQBA-QGZVFWFLSA-N 0 0 420.498 3.862 50 30 HHEARN CN(C(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1)C1(C#N)CCCCC1 ZINC000004351316 558435447 /nfs/dbraw/zinc/43/54/47/558435447.db2.gz CVDGHNDYIMHCLH-UHFFFAOYSA-N 0 0 404.466 3.759 50 30 HHEARN Cc1nc(-c2ccc(C)cc2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N ZINC000004392720 558485470 /nfs/dbraw/zinc/48/54/70/558485470.db2.gz WWAMUKPYTBNDQC-UHFFFAOYSA-N 0 0 404.495 3.596 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013161740 558524571 /nfs/dbraw/zinc/52/45/71/558524571.db2.gz RHMTZGWRWVBMTQ-LJQANCHMSA-N 0 0 410.426 3.518 50 30 HHEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C)cc1 ZINC000013423909 558532165 /nfs/dbraw/zinc/53/21/65/558532165.db2.gz BFMMORNCIMBGPN-VFOOBRQFSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000004422712 558536760 /nfs/dbraw/zinc/53/67/60/558536760.db2.gz WEKPZBSLSARHKC-ZVBGSRNCSA-N 0 0 404.257 3.805 50 30 HHEARN Cc1nc2cc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc2n1-c1ccccc1 ZINC000010992662 558645817 /nfs/dbraw/zinc/64/58/17/558645817.db2.gz UJGVLNJZGOLJAG-VOIUYBSRSA-N 0 0 418.497 3.934 50 30 HHEARN CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCC1 ZINC000016652528 558798388 /nfs/dbraw/zinc/79/83/88/558798388.db2.gz CYHYUBNZFDYWTK-UHFFFAOYSA-N 0 0 415.540 3.511 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccs2)cc1 ZINC000016735124 558802553 /nfs/dbraw/zinc/80/25/53/558802553.db2.gz SZJXRMJFVPQGFR-IBGZPJMESA-N 0 0 413.495 3.928 50 30 HHEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)c1 ZINC000016749890 558804443 /nfs/dbraw/zinc/80/44/43/558804443.db2.gz RHBOKUUSUNKTFL-SFHVURJKSA-N 0 0 401.484 3.762 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000017092977 558821419 /nfs/dbraw/zinc/82/14/19/558821419.db2.gz GUCVVXLQCXVZEN-DOTOQJQBSA-N 0 0 422.437 3.616 50 30 HHEARN O=C1Nc2ccccc2/C1=C1/S/C(=N/c2ccc(Br)cc2)NC1=O ZINC000017201399 558825682 /nfs/dbraw/zinc/82/56/82/558825682.db2.gz LVJHFZGHMKJBJY-YPKPFQOOSA-N 0 0 400.257 3.663 50 30 HHEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000018066134 558830388 /nfs/dbraw/zinc/83/03/88/558830388.db2.gz UASKGFKQDIRLFQ-OAQYLSRUSA-N 0 0 418.453 3.905 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C ZINC000018182092 558832918 /nfs/dbraw/zinc/83/29/18/558832918.db2.gz NSPLCTRQANGMLU-NRFANRHFSA-N 0 0 415.449 3.572 50 30 HHEARN CCCOc1ccc(/C=N/N2[C@H](c3cccc(OC(C)C)c3)NN[C@@H]2S)cc1 ZINC000019171157 558847360 /nfs/dbraw/zinc/84/73/60/558847360.db2.gz QMVXGVUETPCMCR-WHOFGVDJSA-N 0 0 400.548 3.919 50 30 HHEARN CCOc1c(Br)cc(C(=O)OCCOc2ccc(C#N)cc2)cc1OC ZINC000022154059 558862762 /nfs/dbraw/zinc/86/27/62/558862762.db2.gz OORPOAFNZNBYQT-UHFFFAOYSA-N 0 0 420.259 3.964 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O ZINC000097954742 558865408 /nfs/dbraw/zinc/86/54/08/558865408.db2.gz UZHBYVFOIXWXQW-UHFFFAOYSA-N 0 0 423.561 3.971 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019314974 558867106 /nfs/dbraw/zinc/86/71/06/558867106.db2.gz FTJMQLYTODXGEZ-KRWDZBQOSA-N 0 0 405.878 3.831 50 30 HHEARN Cc1ccc(C)c(NC(=O)CON=C(N)c2cccc(OCc3cccnc3)c2)c1 ZINC000058003611 558894033 /nfs/dbraw/zinc/89/40/33/558894033.db2.gz LXUFSNUYDJCXSM-UHFFFAOYSA-N 0 0 404.470 3.553 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(F)cc1 ZINC000004680596 558894089 /nfs/dbraw/zinc/89/40/89/558894089.db2.gz VNZSCGWLXNXNMI-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN C#CCOc1ccc(Br)cc1C(=O)N=C(N)NC1CCCCCCC1 ZINC000071775208 558911486 /nfs/dbraw/zinc/91/14/86/558911486.db2.gz NKYQXAQIKWOXBZ-UHFFFAOYSA-N 0 0 406.324 3.619 50 30 HHEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(N)s3)sc2C1 ZINC000004649090 558957572 /nfs/dbraw/zinc/95/75/72/558957572.db2.gz VNCQSQBWHVWCDU-SECBINFHSA-N 0 0 407.590 3.935 50 30 HHEARN COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1 ZINC000004737435 559036670 /nfs/dbraw/zinc/03/66/70/559036670.db2.gz FVDWPZUFCDLNHR-BUVRLJJBSA-N 0 0 400.438 3.849 50 30 HHEARN CC(=O)Nc1ccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)cc1 ZINC000033289545 559046701 /nfs/dbraw/zinc/04/67/01/559046701.db2.gz LUNKMSCHDNEJCF-IBGZPJMESA-N 0 0 415.453 3.586 50 30 HHEARN CCC1(COC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)COC1 ZINC000004785963 559063876 /nfs/dbraw/zinc/06/38/76/559063876.db2.gz OQIYJMKNKIVKDQ-UHFFFAOYSA-N 0 0 403.294 3.820 50 30 HHEARN CN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000095682055 559087998 /nfs/dbraw/zinc/08/79/98/559087998.db2.gz BCQYNSPESDDJBZ-UHFFFAOYSA-N 0 0 423.100 3.637 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000096832992 559112352 /nfs/dbraw/zinc/11/23/52/559112352.db2.gz FFCRHUMGJFNTAL-FQEVSTJZSA-N 0 0 405.429 3.691 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000011612624 559113732 /nfs/dbraw/zinc/11/37/32/559113732.db2.gz YUWKYKNSWPIELO-QGZVFWFLSA-N 0 0 417.918 3.784 50 30 HHEARN O=C(C=CC=Cc1ccc2c(c1)OCO2)C(=O)CCC=Cc1ccc2c(c1)OCO2 ZINC000100006317 559128545 /nfs/dbraw/zinc/12/85/45/559128545.db2.gz IFYHXLAEKZCPAL-RAXTVVSESA-N 0 0 404.418 3.913 50 30 HHEARN CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C(=O)C1 ZINC000100556543 559136469 /nfs/dbraw/zinc/13/64/69/559136469.db2.gz IAPUYACGMBYGBH-UHFFFAOYSA-N 0 0 416.949 3.553 50 30 HHEARN Cc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl ZINC000100820107 559141083 /nfs/dbraw/zinc/14/10/83/559141083.db2.gz VZISYFZBEWZVPQ-GOTYSUTNSA-N 0 0 415.946 3.959 50 30 HHEARN CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc(OC)c2OC)cc1 ZINC000004837480 559166386 /nfs/dbraw/zinc/16/63/86/559166386.db2.gz GPCRNIZEOPRWPM-FNUFSRGGSA-N 0 0 413.499 3.568 50 30 HHEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000004857158 559192660 /nfs/dbraw/zinc/19/26/60/559192660.db2.gz LNCYCKMHTJNXAZ-UHFFFAOYSA-N 0 0 411.465 3.846 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(O)cc3)o1)CCCC2 ZINC000004950790 559215756 /nfs/dbraw/zinc/21/57/56/559215756.db2.gz RQOGHTWPLRZTPL-UHFFFAOYSA-N 0 0 412.496 3.985 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2O)nc2sc(CC)cc2c1=O ZINC000005017273 559228567 /nfs/dbraw/zinc/22/85/67/559228567.db2.gz BZYOGFQSNLQGCK-UHFFFAOYSA-N 0 0 401.513 3.643 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC ZINC000005017842 559228703 /nfs/dbraw/zinc/22/87/03/559228703.db2.gz SRJISTVTQYIXCE-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nccn1-c1ccc(OC)cc1 ZINC000005094101 559244476 /nfs/dbraw/zinc/24/44/76/559244476.db2.gz JXBXPWQQUPETAM-UHFFFAOYSA-N 0 0 414.512 3.865 50 30 HHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc(F)cc1 ZINC000005106768 559245980 /nfs/dbraw/zinc/24/59/80/559245980.db2.gz CYJKBVDACLPKLA-UHFFFAOYSA-N 0 0 408.458 3.934 50 30 HHEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000005150407 559252161 /nfs/dbraw/zinc/25/21/61/559252161.db2.gz YXZJGJVKENDFID-SFHVURJKSA-N 0 0 412.902 3.922 50 30 HHEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)Nc1ccc(F)cc1 ZINC000100749645 559262344 /nfs/dbraw/zinc/26/23/44/559262344.db2.gz GOBLGEUIRRRFOH-UHFFFAOYSA-N 0 0 407.511 3.973 50 30 HHEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)c1 ZINC000011916936 559268316 /nfs/dbraw/zinc/26/83/16/559268316.db2.gz SSYYHXYAEQMRPT-NRFANRHFSA-N 0 0 405.450 3.594 50 30 HHEARN C#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc(I)c2C)c1 ZINC000225748869 559272339 /nfs/dbraw/zinc/27/23/39/559272339.db2.gz JGFMTGXVZQJRIW-UHFFFAOYSA-N 0 0 406.179 3.741 50 30 HHEARN CCOc1ccc(N=C2S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000252622072 559278778 /nfs/dbraw/zinc/27/87/78/559278778.db2.gz NOBKCJMWWDRNIK-KRWDZBQOSA-N 0 0 401.463 3.815 50 30 HHEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c1OC ZINC000005203407 560538302 /nfs/dbraw/zinc/53/83/02/560538302.db2.gz UQWXAIIGKYETIF-YCRPNKLZSA-N 0 0 402.454 3.711 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccc(OC)cc1 ZINC000005209014 560538849 /nfs/dbraw/zinc/53/88/49/560538849.db2.gz DTQVTXFYJNALHP-UHFFFAOYSA-N 0 0 420.538 3.817 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O ZINC000005270717 560560843 /nfs/dbraw/zinc/56/08/43/560560843.db2.gz LQLIQXCTISAPKC-UHFFFAOYSA-N 0 0 408.801 3.582 50 30 HHEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@H]1c1ccco1 ZINC000005347499 560570682 /nfs/dbraw/zinc/57/06/82/560570682.db2.gz OOQAIIKLGGKQJE-IBGZPJMESA-N 0 0 402.410 3.684 50 30 HHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@@H]3C2=O)cc1 ZINC000136633035 560614603 /nfs/dbraw/zinc/61/46/03/560614603.db2.gz YJUDYOPKUHFMAL-BHDDXSALSA-N 0 0 413.408 3.748 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccccc1 ZINC000004814740 560736065 /nfs/dbraw/zinc/73/60/65/560736065.db2.gz LZWXDFWGIIWFBR-UHFFFAOYSA-N 0 0 400.533 3.666 50 30 HHEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cccnc1 ZINC000008471247 560754733 /nfs/dbraw/zinc/75/47/33/560754733.db2.gz BTGDNVINLYLWEM-UHFFFAOYSA-N 0 0 409.559 3.703 50 30 HHEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccc(N(CC)CC)cc1 ZINC000100875157 560761587 /nfs/dbraw/zinc/76/15/87/560761587.db2.gz VQPJRZHSNXVEMQ-VHXPQNKSSA-N 0 0 421.522 3.710 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100913094 560762471 /nfs/dbraw/zinc/76/24/71/560762471.db2.gz IGOASJXECFEQFW-YISMEOAQSA-N 0 0 416.499 3.981 50 30 HHEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100910194 560762565 /nfs/dbraw/zinc/76/25/65/560762565.db2.gz ISFPDOQRJJMATD-FCQUAONHSA-N 0 0 404.447 3.582 50 30 HHEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC ZINC000101352453 560792037 /nfs/dbraw/zinc/79/20/37/560792037.db2.gz IJVRZUHDGQHKHQ-UHFFFAOYSA-N 0 0 415.449 3.865 50 30 biogenic HHEARN COc1cc2c(cc1OC)-c1cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(=N)n1CC2 ZINC000101350821 560793324 /nfs/dbraw/zinc/79/33/24/560793324.db2.gz FRZXCAFWBCEVGI-UHFFFAOYSA-N 0 0 402.410 3.655 50 30 HHEARN CCCCCCCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000101668440 560798215 /nfs/dbraw/zinc/79/82/15/560798215.db2.gz IDJHDFXLHUDJAW-NRFANRHFSA-N 0 0 420.550 3.802 50 30 HHEARN CCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccco1 ZINC000101668202 560798241 /nfs/dbraw/zinc/79/82/41/560798241.db2.gz AXAZKVCBDGXLPP-IBGZPJMESA-N 0 0 422.547 3.785 50 30 HHEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@]2(O)c2ccccc2)cc1 ZINC000102519436 560815655 /nfs/dbraw/zinc/81/56/55/560815655.db2.gz JTECMHGRDGPSFT-PKKMQQDCSA-N 0 0 415.445 3.816 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102571600 560816743 /nfs/dbraw/zinc/81/67/43/560816743.db2.gz FWNBAZWHZFVRPR-GHNGSUTGSA-N 0 0 420.446 3.541 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102582417 560817014 /nfs/dbraw/zinc/81/70/14/560817014.db2.gz YKKVDLBNEKUVOR-WOOAAIBNSA-N 0 0 410.426 3.825 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102607790 560818870 /nfs/dbraw/zinc/81/88/70/560818870.db2.gz CQRBUDGCVDTGNX-WOOAAIBNSA-N 0 0 422.368 3.949 50 30 HHEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1 ZINC000102663783 560819400 /nfs/dbraw/zinc/81/94/00/560819400.db2.gz YRRVLPJRIFFFJA-MRXNPFEDSA-N 0 0 419.412 3.575 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102703017 560820371 /nfs/dbraw/zinc/82/03/71/560820371.db2.gz ZKBHCRVRBNQCTJ-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC ZINC000102713504 560823136 /nfs/dbraw/zinc/82/31/36/560823136.db2.gz MIQXQNVUURNMIP-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000102856673 560830867 /nfs/dbraw/zinc/83/08/67/560830867.db2.gz XAKAMHOAGDAIMZ-MRJHHRETSA-N 0 0 419.433 3.919 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102858278 560831172 /nfs/dbraw/zinc/83/11/72/560831172.db2.gz IQMLRQNFBHTDPF-WOOAAIBNSA-N 0 0 415.873 3.807 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c1 ZINC000102888470 560832821 /nfs/dbraw/zinc/83/28/21/560832821.db2.gz NSEATBPMBORHPD-YDJIHCHBSA-N 0 0 404.397 3.856 50 30 HHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102879745 560833633 /nfs/dbraw/zinc/83/36/33/560833633.db2.gz JGJSXCGGDIOBRF-NHFXJNLRSA-N 0 0 417.417 3.688 50 30 HHEARN CC(=[NH+]C[C@@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000103145670 560839034 /nfs/dbraw/zinc/83/90/34/560839034.db2.gz YXSKUQYORQJZQY-NQWZYWRBSA-N 0 0 410.421 3.782 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000104178139 560849150 /nfs/dbraw/zinc/84/91/50/560849150.db2.gz KKBAXRVTTIDKIJ-GHNGSUTGSA-N 0 0 411.458 3.596 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1 ZINC000024573201 560851364 /nfs/dbraw/zinc/85/13/64/560851364.db2.gz TXBIMAQBQLXTOI-UHFFFAOYSA-N 0 0 415.518 3.809 50 30 HHEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc(OC)c1 ZINC000045940074 568421692 /nfs/dbraw/zinc/42/16/92/568421692.db2.gz FDZZGZZVZJLZST-UHFFFAOYSA-N 0 0 422.460 3.754 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NCc2ccccn2)cc1 ZINC000046125747 568428516 /nfs/dbraw/zinc/42/85/16/568428516.db2.gz JFBOETGHPCYCED-UHFFFAOYSA-N 0 0 402.454 3.656 50 30 HHEARN COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2)cc1 ZINC000046125855 568428529 /nfs/dbraw/zinc/42/85/29/568428529.db2.gz HOHLDLPXSSWQPZ-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccccn2)cc1OC ZINC000046126589 568428708 /nfs/dbraw/zinc/42/87/08/568428708.db2.gz BTMAWYOLVHSFRU-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(Cl)c2)NCc2cccnc2)c1 ZINC000046127946 568428928 /nfs/dbraw/zinc/42/89/28/568428928.db2.gz OUUVKXZHMURFPT-UHFFFAOYSA-N 0 0 422.872 3.920 50 30 HHEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046128471 568428996 /nfs/dbraw/zinc/42/89/96/568428996.db2.gz IGCMQKHMAASHAL-UHFFFAOYSA-N 0 0 416.481 3.813 50 30 HHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(Cl)ccc2OC)c1 ZINC000046129847 568429182 /nfs/dbraw/zinc/42/91/82/568429182.db2.gz DQSNKNHPEYENOY-KRWDZBQOSA-N 0 0 417.893 3.734 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2C)c1 ZINC000046130086 568429191 /nfs/dbraw/zinc/42/91/91/568429191.db2.gz YCHCKPDKPGNOJB-HXUWFJFHSA-N 0 0 408.502 3.639 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2C)ccc1C ZINC000046130194 568429197 /nfs/dbraw/zinc/42/91/97/568429197.db2.gz AWQPLEDEYZZRJC-FQEVSTJZSA-N 0 0 422.529 3.947 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@@H]2CCCO2)c1 ZINC000046130810 568429300 /nfs/dbraw/zinc/42/93/00/568429300.db2.gz XLYLMIOSQHYCNC-IBGZPJMESA-N 0 0 411.502 3.643 50 30 HHEARN COc1cccc(O[C@@H]2C(=O)N(CCc3csc(C)n3)[C@H]2c2ccc(C#N)cc2)c1 ZINC000048289941 568435014 /nfs/dbraw/zinc/43/50/14/568435014.db2.gz ASXIDVDERQOYDK-VXKWHMMOSA-N 0 0 419.506 3.905 50 30 HHEARN CCOc1cc(C#N)ccc1OCC(=O)OCc1cc(Cl)c2c(c1)OCCO2 ZINC000021759039 568467926 /nfs/dbraw/zinc/46/79/26/568467926.db2.gz BEXIYOCJAPLKAW-UHFFFAOYSA-N 0 0 403.818 3.504 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1cc3ncc(Br)cn3n1)CCCC2 ZINC000000753202 568470541 /nfs/dbraw/zinc/47/05/41/568470541.db2.gz OUTAMSNSBVCHJR-UHFFFAOYSA-N 0 0 402.277 3.556 50 30 HHEARN COc1c2c(c(C(=O)/C=C/c3cn(C)c4ccccc34)c3c1CN(C)CC3)OCO2 ZINC000020112966 568589238 /nfs/dbraw/zinc/58/92/38/568589238.db2.gz FQCJANPELUGHCL-CMDGGOBGSA-N 0 0 404.466 3.800 50 30 biogenic HHEARN N#Cc1cccc(-c2c[nH]c(CNC(=O)CCCc3nnc(-c4ccccc4)o3)n2)c1 ZINC000095426746 568608124 /nfs/dbraw/zinc/60/81/24/568608124.db2.gz PSBPVLLGFSYHHP-UHFFFAOYSA-N 0 0 412.453 3.637 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COCc1cc(-c3ccc4c(c3)OCO4)on1)CCC2 ZINC000020494252 568613395 /nfs/dbraw/zinc/61/33/95/568613395.db2.gz AGFFYPGPFYOMDR-UHFFFAOYSA-N 0 0 423.450 3.647 50 30 HHEARN N#Cc1c2c(c3nncn3c1NCCc1ccccc1)CN(Cc1ccccc1)CC2 ZINC000020676586 568639457 /nfs/dbraw/zinc/63/94/57/568639457.db2.gz INFCGBVURMRBNK-UHFFFAOYSA-N 0 0 408.509 3.814 50 30 HHEARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000095929343 568659849 /nfs/dbraw/zinc/65/98/49/568659849.db2.gz YZCOOHWDLNDQDA-JOCHJYFZSA-N 0 0 409.449 3.520 50 30 HHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3N[C@H](c3ccc4c(c3)OCCO4)C12 ZINC000012390505 568694888 /nfs/dbraw/zinc/69/48/88/568694888.db2.gz JMJFPNHVPNITAX-HXPMCKFVSA-N 0 0 422.466 3.882 50 30 HHEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)c1ccc(F)c(Cl)c1 ZINC000096130147 568701965 /nfs/dbraw/zinc/70/19/65/568701965.db2.gz MSGRXXOLRYVACZ-KTLBGCOUSA-N 0 0 417.289 3.893 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1 ZINC000012418425 568718647 /nfs/dbraw/zinc/71/86/47/568718647.db2.gz WFPBYSAUCBHLOY-UHFFFAOYSA-N 0 0 408.483 3.636 50 30 HHEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1 ZINC000012418814 568719243 /nfs/dbraw/zinc/71/92/43/568719243.db2.gz YINYIUFIMNZTSD-CMDGGOBGSA-N 0 0 420.494 3.749 50 30 HHEARN Cc1cccc(-c2cc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)[nH]n2)c1 ZINC000096386840 568743550 /nfs/dbraw/zinc/74/35/50/568743550.db2.gz ZKYHNZRUVOLGOZ-UHFFFAOYSA-N 0 0 406.511 3.825 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC(C)C)c(OC)c1)CC(=O)N2 ZINC000086058002 568754017 /nfs/dbraw/zinc/75/40/17/568754017.db2.gz YELOKZHVTYZCFY-CQSZACIVSA-N 0 0 415.515 3.566 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000000996093 568759812 /nfs/dbraw/zinc/75/98/12/568759812.db2.gz ZTGRSYLTGPGJAR-UHFFFAOYSA-N 0 0 400.460 3.879 50 30 aggregator HHEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1 ZINC000001009874 568762765 /nfs/dbraw/zinc/76/27/65/568762765.db2.gz RTKSHCVGXUSBJZ-XOBRGWDASA-N 0 0 421.522 3.901 50 30 HHEARN C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1 ZINC000001074419 568767024 /nfs/dbraw/zinc/76/70/24/568767024.db2.gz ZDLFYYFNVPLEMQ-HXUWFJFHSA-N 0 0 416.403 3.955 50 30 HHEARN C#C[C@](C)(CC)NC(=O)c1cnn2c1nc(-c1cccc(OC)c1)cc2C(F)(F)F ZINC000001074409 568767035 /nfs/dbraw/zinc/76/70/35/568767035.db2.gz OHTQEPPXXDVEDH-HXUWFJFHSA-N 0 0 416.403 3.955 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 ZINC000001091387 568769132 /nfs/dbraw/zinc/76/91/32/568769132.db2.gz ISEXWGDFCNCGGU-ZOVQAKDCSA-N 0 0 418.452 3.698 50 30 HHEARN COc1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2C(C)C)cc1 ZINC000002637545 568792672 /nfs/dbraw/zinc/79/26/72/568792672.db2.gz QORXPMMVTVRELU-FQEVSTJZSA-N 0 0 401.536 3.681 50 30 HHEARN CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002692909 568801152 /nfs/dbraw/zinc/80/11/52/568801152.db2.gz MUIBBMJDJUQTSR-UHFFFAOYSA-N 0 0 403.529 3.825 50 30 HHEARN CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002776360 568807956 /nfs/dbraw/zinc/80/79/56/568807956.db2.gz YMQKBIQPDRVDIM-SECBINFHSA-N 0 0 407.952 3.741 50 30 HHEARN Cc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)nn1C ZINC000002781594 568808387 /nfs/dbraw/zinc/80/83/87/568808387.db2.gz OIMBUSLHFAYFDI-NSHDSACASA-N 0 0 401.492 3.973 50 30 HHEARN C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCCCC1 ZINC000082102120 568821665 /nfs/dbraw/zinc/82/16/65/568821665.db2.gz QHCDWAORAVVYMJ-INIZCTEOSA-N 0 0 407.518 3.955 50 30 HHEARN Cc1cc2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2c2ccccc12 ZINC000005885816 568828243 /nfs/dbraw/zinc/82/82/43/568828243.db2.gz GFVCHJQBOMSMCX-UHFFFAOYSA-N 0 0 412.478 3.717 50 30 HHEARN CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000006025799 568835764 /nfs/dbraw/zinc/83/57/64/568835764.db2.gz DHMIVTVZSAMUPO-FQEVSTJZSA-N 0 0 405.479 3.787 50 30 HHEARN O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003154434 568858601 /nfs/dbraw/zinc/85/86/01/568858601.db2.gz SSHWMVCZUCWAFB-UHFFFAOYSA-N 0 0 404.334 3.755 50 30 HHEARN Cc1ccc(S(=O)(=O)Cc2c(C#N)c(Cl)c([N+](=O)[O-])c(C)c2[N+](=O)[O-])cc1 ZINC000003199829 568861257 /nfs/dbraw/zinc/86/12/57/568861257.db2.gz CYCMBJHNMQIAMJ-UHFFFAOYSA-N 0 0 409.807 3.619 50 30 HHEARN N#CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 ZINC000003628427 568864756 /nfs/dbraw/zinc/86/47/56/568864756.db2.gz OJEOWKOOCAQGRN-QFIPXVFZSA-N 0 0 405.479 3.904 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl ZINC000058159041 568892650 /nfs/dbraw/zinc/89/26/50/568892650.db2.gz SKKQZGHTNGZFNW-UHFFFAOYSA-N 0 0 422.838 3.991 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C(F)(F)F)n3C)sc2C1 ZINC000003393054 568894784 /nfs/dbraw/zinc/89/47/84/568894784.db2.gz VKTJUOSESSTLNM-MRVPVSSYSA-N 0 0 415.466 3.623 50 30 HHEARN C[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1)C1CC1 ZINC000003446665 568904732 /nfs/dbraw/zinc/90/47/32/568904732.db2.gz SNWGKIVNCKELFV-JOCHJYFZSA-N 0 0 410.543 3.802 50 30 HHEARN Cc1cc(C#N)ccc1Oc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000058245577 568905076 /nfs/dbraw/zinc/90/50/76/568905076.db2.gz YINYSEQULUQFIQ-UHFFFAOYSA-N 0 0 406.511 3.985 50 30 HHEARN COc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1Cl ZINC000004512309 568918748 /nfs/dbraw/zinc/91/87/48/568918748.db2.gz TUSADXBCJMHFEH-AUEPDCJTSA-N 0 0 407.257 3.934 50 30 HHEARN COCCN(C(=O)c1cncc(-c2ccc(N(C)C)cc2)c1)c1ccc(C#N)cc1 ZINC000083854302 568920793 /nfs/dbraw/zinc/92/07/93/568920793.db2.gz CXPSUPOCJLGTPV-UHFFFAOYSA-N 0 0 400.482 3.979 50 30 HHEARN Cc1cccc(C(=O)ON2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000001383907 568922173 /nfs/dbraw/zinc/92/21/73/568922173.db2.gz OTCDRGGTNJKWAM-BWWMBTDCSA-N 0 0 409.441 3.959 50 30 HHEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1O ZINC000218079125 568925109 /nfs/dbraw/zinc/92/51/09/568925109.db2.gz FIFMSTSMMGCDSI-DMOKECBHSA-N 0 0 415.401 3.853 50 30 biogenic HHEARN C#CCOc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3onc(C)c32)cc1 ZINC000058015747 568928488 /nfs/dbraw/zinc/92/84/88/568928488.db2.gz PDQUTSFGFDUKMY-UHFFFAOYSA-N 0 0 401.422 3.776 50 30 HHEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)N2NN=NC2=N1 ZINC000001417472 568934940 /nfs/dbraw/zinc/93/49/40/568934940.db2.gz MPSGRAXLKVXQBR-KRWDZBQOSA-N 0 0 409.833 3.557 50 30 HHEARN CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccc(Br)cc1 ZINC000012760443 568945227 /nfs/dbraw/zinc/94/52/27/568945227.db2.gz GQJIJTTZZMBDJX-UHFFFAOYSA-N 0 0 403.276 3.757 50 30 HHEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc3c(c2)OCO3)c1C ZINC000004181467 568949386 /nfs/dbraw/zinc/94/93/86/568949386.db2.gz LCLKQTIOOLRXEH-ZVBGSRNCSA-N 0 0 403.402 3.548 50 30 HHEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)[nH]1 ZINC000012780088 568956907 /nfs/dbraw/zinc/95/69/07/568956907.db2.gz HXJUNRKTQUDVPB-UHFFFAOYSA-N 0 0 413.366 3.813 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4OC)nn32)cc1 ZINC000004279846 568958547 /nfs/dbraw/zinc/95/85/47/568958547.db2.gz MEIMNEAZCCWJKA-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN CCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)NC(=S)N1 ZINC000012788620 568960600 /nfs/dbraw/zinc/96/06/00/568960600.db2.gz CZNFXTUNFWXKQA-MRXNPFEDSA-N 0 0 400.887 3.559 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccccc1C ZINC000100951307 568963394 /nfs/dbraw/zinc/96/33/94/568963394.db2.gz URVKYDFPVMJKMX-QGZVFWFLSA-N 0 0 409.511 3.917 50 30 HHEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000004738781 568964277 /nfs/dbraw/zinc/96/42/77/568964277.db2.gz BGAGXQLEGBKWLX-HXUWFJFHSA-N 0 0 407.470 3.746 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2 ZINC000008132258 568976717 /nfs/dbraw/zinc/97/67/17/568976717.db2.gz RZZMBADOMITOSV-HNNXBMFYSA-N 0 0 401.463 3.582 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cccnc1 ZINC000008471338 568978896 /nfs/dbraw/zinc/97/88/96/568978896.db2.gz AVLXRDNWGPEKEM-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O ZINC000008282447 568987539 /nfs/dbraw/zinc/98/75/39/568987539.db2.gz SELRSLQCVLBBJX-ZDUSSCGKSA-N 0 0 410.455 3.610 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CCSc1nnnn1C1CCCC1)CCCC2 ZINC000008327877 568992543 /nfs/dbraw/zinc/99/25/43/568992543.db2.gz NWYBGZSOAREPDF-UHFFFAOYSA-N 0 0 402.549 3.721 50 30 HHEARN C=CCN1CCN(C(=O)c2c(C)n(-c3ccccc3)nc2-c2ccccc2)CCC1=O ZINC000012041308 568993071 /nfs/dbraw/zinc/99/30/71/568993071.db2.gz FQADJGQLOMRDFW-UHFFFAOYSA-N 0 0 414.509 3.708 50 30 HHEARN C=CCOc1cccc(C(=O)N2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)c1 ZINC000012224808 568994368 /nfs/dbraw/zinc/99/43/68/568994368.db2.gz UIYHDVQGVUAPBJ-HSZRJFAPSA-N 0 0 401.453 3.987 50 30 HHEARN C=CCOc1cccc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)c1 ZINC000012224817 568994372 /nfs/dbraw/zinc/99/43/72/568994372.db2.gz UIYHDVQGVUAPBJ-QHCPKHFHSA-N 0 0 401.453 3.987 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1 ZINC000006096899 569001201 /nfs/dbraw/zinc/00/12/01/569001201.db2.gz FUPADYJROSJXJB-XOBRGWDASA-N 0 0 401.511 3.805 50 30 HHEARN C=CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Br)s1 ZINC000014249587 569002455 /nfs/dbraw/zinc/00/24/55/569002455.db2.gz GLQRAGIAGYIRPI-UHFFFAOYSA-N 0 0 423.332 3.909 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(Br)cc(OC)c2OC)SC1=S ZINC000015016469 569004600 /nfs/dbraw/zinc/00/46/00/569004600.db2.gz GTMCGMZDNZVWRR-GHXNOFRVSA-N 0 0 400.319 3.854 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnnn1-c1ccc(C)cc1 ZINC000015405356 569004751 /nfs/dbraw/zinc/00/47/51/569004751.db2.gz AEHLYBDISYYEPU-UHFFFAOYSA-N 0 0 419.963 3.993 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1 ZINC000016726179 569005415 /nfs/dbraw/zinc/00/54/15/569005415.db2.gz KHKKAATVLHZXTA-GFCCVEGCSA-N 0 0 401.442 3.924 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(C)cc2)N=C1SCC(=O)NCc1ccccc1 ZINC000000625435 569005912 /nfs/dbraw/zinc/00/59/12/569005912.db2.gz SCLLUASYLAFNSW-XSFVSMFZSA-N 0 0 405.523 3.770 50 30 HHEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1 ZINC000000816370 569006117 /nfs/dbraw/zinc/00/61/17/569006117.db2.gz PNNPDXTXHQHWMF-UHFFFAOYSA-N 0 0 405.483 3.681 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccnc3ccccc32)nnc1-c1cccnc1 ZINC000001067825 569006225 /nfs/dbraw/zinc/00/62/25/569006225.db2.gz LDQGQCNUZXULAZ-UHFFFAOYSA-N 0 0 402.483 3.805 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)cc1 ZINC000002172163 569007004 /nfs/dbraw/zinc/00/70/04/569007004.db2.gz DIPYKYCJHOHRCQ-FUHWJXTLSA-N 0 0 400.500 3.853 50 30 HHEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)cc1 ZINC000002219640 569007148 /nfs/dbraw/zinc/00/71/48/569007148.db2.gz VTSOBCLOIWOWEF-UHFFFAOYSA-N 0 0 413.386 3.736 50 30 HHEARN C=C[C@H]1O[C@@H](OC)[C@H](OCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1 ZINC000043763468 569012934 /nfs/dbraw/zinc/01/29/34/569012934.db2.gz WMLCBAPFLHXCFT-SSGKUCQKSA-N 0 0 400.471 3.732 50 30 HHEARN Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100253901 569013034 /nfs/dbraw/zinc/01/30/34/569013034.db2.gz MDNOTLODSMKMDL-WOJBJXKFSA-N 0 0 424.540 3.725 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006149726 569015058 /nfs/dbraw/zinc/01/50/58/569015058.db2.gz FTBBMANDOXNZOR-FQEVSTJZSA-N 0 0 409.438 3.802 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C ZINC000012943079 569028771 /nfs/dbraw/zinc/02/87/71/569028771.db2.gz UKXZKCAYJDUEIE-FQEVSTJZSA-N 0 0 416.547 3.539 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)s1 ZINC000006295169 569038233 /nfs/dbraw/zinc/03/82/33/569038233.db2.gz HMFWOUZFQIUTDJ-INIZCTEOSA-N 0 0 411.508 3.995 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000006307949 569038576 /nfs/dbraw/zinc/03/85/76/569038576.db2.gz VZHVQDKVVYQYGA-IBGZPJMESA-N 0 0 404.532 3.642 50 30 HHEARN O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(Cn2ccnc2)cc1 ZINC000090610449 569042633 /nfs/dbraw/zinc/04/26/33/569042633.db2.gz KKBAECCKQLIHOQ-UHFFFAOYSA-N 0 0 413.399 3.762 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000006376201 569045436 /nfs/dbraw/zinc/04/54/36/569045436.db2.gz CYWACGWMSMRJBK-UHFFFAOYSA-N 0 0 415.515 3.628 50 30 HHEARN Cc1ccc(C(=O)OCC#CCSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000001862997 569056733 /nfs/dbraw/zinc/05/67/33/569056733.db2.gz BNMHSVHYMZPUNY-UHFFFAOYSA-N 0 0 409.423 3.906 50 30 HHEARN CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)C1(C#N)CCCCC1 ZINC000006532167 569064223 /nfs/dbraw/zinc/06/42/23/569064223.db2.gz JQLGRQRZCLTGTR-UHFFFAOYSA-N 0 0 409.559 3.981 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C[C@H](C)O1 ZINC000006576880 569066773 /nfs/dbraw/zinc/06/67/73/569066773.db2.gz KHMOANOOPDOELL-JZXOWHBKSA-N 0 0 408.502 3.726 50 30 HHEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000006669187 569086240 /nfs/dbraw/zinc/08/62/40/569086240.db2.gz NSYKNQCYJSCKIG-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006694028 569091292 /nfs/dbraw/zinc/09/12/92/569091292.db2.gz BWYSYMNGUOVXTR-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3cccnc3)c(C)c2cc1Cl ZINC000006719341 569097697 /nfs/dbraw/zinc/09/76/97/569097697.db2.gz PNQPKTSKSQHCQI-UHFFFAOYSA-N 0 0 412.873 3.964 50 30 HHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(C)cc2)c1C ZINC000064813547 569099952 /nfs/dbraw/zinc/09/99/52/569099952.db2.gz LRZRWBZKCXYYTH-UHFFFAOYSA-N 0 0 413.481 3.542 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(N(C)C)cc1 ZINC000006732457 569103521 /nfs/dbraw/zinc/10/35/21/569103521.db2.gz RLYVWNOPEPJNQX-OAQYLSRUSA-N 0 0 420.465 3.724 50 30 HHEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O ZINC000006759786 569113331 /nfs/dbraw/zinc/11/33/31/569113331.db2.gz BGCOZJDKPJHTSI-UHFFFAOYSA-N 0 0 413.495 3.852 50 30 HHEARN Cc1cc(C)n2nc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 ZINC000006790146 569124127 /nfs/dbraw/zinc/12/41/27/569124127.db2.gz VGRJUELUIDEDIW-UHFFFAOYSA-N 0 0 412.544 3.674 50 30 HHEARN C=CCC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)CC(C)C ZINC000169680177 569126698 /nfs/dbraw/zinc/12/66/98/569126698.db2.gz QXBWSIXUXTWQJK-CVEARBPZSA-N 0 0 403.592 3.895 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000006813702 569137292 /nfs/dbraw/zinc/13/72/92/569137292.db2.gz HWJZFTGZUNOXMI-FQEVSTJZSA-N 0 0 405.429 3.691 50 30 HHEARN Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2ccc3c(c2)OCO3)c1C#N ZINC000006850478 569154151 /nfs/dbraw/zinc/15/41/51/569154151.db2.gz DOXNNIUCGYUJCU-UHFFFAOYSA-N 0 0 406.467 3.653 50 30 HHEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000065059858 569163815 /nfs/dbraw/zinc/16/38/15/569163815.db2.gz PHONDZQQTGRVDY-UHFFFAOYSA-N 0 0 423.494 3.899 50 30 HHEARN CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2cccc(C#N)c2)c1 ZINC000065115842 569179662 /nfs/dbraw/zinc/17/96/62/569179662.db2.gz GAKWVRQEZSRWMU-UHFFFAOYSA-N 0 0 410.455 3.589 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000007128276 569224347 /nfs/dbraw/zinc/22/43/47/569224347.db2.gz HKUWMUXDEAINQY-UHFFFAOYSA-N 0 0 408.863 3.990 50 30 HHEARN C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000007204579 569228668 /nfs/dbraw/zinc/22/86/68/569228668.db2.gz LFBJRHFMHRNLMX-SSDOTTSWSA-N 0 0 401.801 3.722 50 30 HHEARN N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2 ZINC000010218923 569253728 /nfs/dbraw/zinc/25/37/28/569253728.db2.gz FQPKVCFDAFQUNR-UHFFFAOYSA-N 0 0 406.504 3.830 50 30 HHEARN O=S(=O)(/N=C(/Cl)c1ccccc1)c1ccc(I)cc1 ZINC000016771372 569262667 /nfs/dbraw/zinc/26/26/67/569262667.db2.gz IOJNZJBJYWJNMT-DTQAZKPQSA-N 0 0 405.644 3.666 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 ZINC000017138137 569275481 /nfs/dbraw/zinc/27/54/81/569275481.db2.gz NYJZYUHIQMEJRP-HXUWFJFHSA-N 0 0 405.406 3.772 50 30 HHEARN COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccccc1 ZINC000002825652 569278039 /nfs/dbraw/zinc/27/80/39/569278039.db2.gz DVCXGPXWAUOOBP-ZABCRHKISA-N 0 0 411.527 3.992 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccs1 ZINC000002395875 569282756 /nfs/dbraw/zinc/28/27/56/569282756.db2.gz NJKJLILUWDXPSL-UHFFFAOYSA-N 0 0 416.528 3.941 50 30 HHEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc(Cl)c3)CC(=O)N21 ZINC000002147968 569289837 /nfs/dbraw/zinc/28/98/37/569289837.db2.gz LXSKFXSEUBNFLH-BPDXMKQKSA-N 0 0 420.900 3.686 50 30 biogenic HHEARN COc1ccc([C@@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c(OC)c1 ZINC000007739449 569305350 /nfs/dbraw/zinc/30/53/50/569305350.db2.gz KFFMQDFAGFGJDM-SFHVURJKSA-N 0 0 411.527 3.901 50 30 HHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(F)cc3)S2)cc1 ZINC000252634072 569315530 /nfs/dbraw/zinc/31/55/30/569315530.db2.gz WKBYBGLRPPMGEJ-QGZVFWFLSA-N 0 0 401.463 3.815 50 30 HHEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1 ZINC000003655705 569321249 /nfs/dbraw/zinc/32/12/49/569321249.db2.gz PNFKVWMOVDWULE-SFHVURJKSA-N 0 0 417.446 3.959 50 30 HHEARN COc1ccc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc1OC ZINC000002308781 569372832 /nfs/dbraw/zinc/37/28/32/569372832.db2.gz SXPWEFBHYIOHKQ-DJKKODMXSA-N 0 0 403.287 3.631 50 30 HHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002369395 569388562 /nfs/dbraw/zinc/38/85/62/569388562.db2.gz RPNCZAKXCBMTSW-VULFUBBASA-N 0 0 413.485 3.506 50 30 HHEARN CC(C)n1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O ZINC000065113617 569391119 /nfs/dbraw/zinc/39/11/19/569391119.db2.gz DVNVAEQMQJIBCC-UHFFFAOYSA-N 0 0 411.465 3.956 50 30 HHEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)c1 ZINC000012418470 569400950 /nfs/dbraw/zinc/40/09/50/569400950.db2.gz QHTKWQKBALLZBY-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN CC(C)N(C(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(C)C ZINC000012795302 569403443 /nfs/dbraw/zinc/40/34/43/569403443.db2.gz QLSSGNKOFHGMKK-UHFFFAOYSA-N 0 0 411.531 3.525 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(O)cc3)c(=O)oc2c1 ZINC000012894981 569404674 /nfs/dbraw/zinc/40/46/74/569404674.db2.gz FWFZLVKTTCKYQG-UHFFFAOYSA-N 0 0 407.466 3.663 50 30 biogenic HHEARN COC(=O)Cc1ccccc1CNC(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000328591448 569415064 /nfs/dbraw/zinc/41/50/64/569415064.db2.gz ACXPBFHYSFYYOG-GOSISDBHSA-N 0 0 400.862 3.565 50 30 HHEARN Cc1cc(C)n(-c2ccc(C(N)=NO[C@H](C)c3ncc(-c4ccccc4)o3)cn2)n1 ZINC000078991587 569422971 /nfs/dbraw/zinc/42/29/71/569422971.db2.gz OOVKTBBYRPHZQM-MRXNPFEDSA-N 0 0 402.458 3.937 50 30 HHEARN CCc1nnc2c(S(=O)(=O)N(Cc3cccc(C#N)c3)c3ccccc3)cccn12 ZINC000067350153 571081655 /nfs/dbraw/zinc/08/16/55/571081655.db2.gz WMGVZOXSBFRNSU-UHFFFAOYSA-N 0 0 417.494 3.559 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H](c2ccccc2)C2CCCCC2)cc1 ZINC000040134258 571187210 /nfs/dbraw/zinc/18/72/10/571187210.db2.gz VSMUMVCXLOGCSX-HSZRJFAPSA-N 0 0 410.539 3.911 50 30 HHEARN COc1ccc(Br)cc1CN(C)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000009053148 571216508 /nfs/dbraw/zinc/21/65/08/571216508.db2.gz HPESBGZATPMUCX-CYBMUJFWSA-N 0 0 403.276 3.755 50 30 HHEARN O=S(=O)(NN=Cc1cc(Br)cs1)c1ccc(Br)cc1 ZINC000245284917 571222889 /nfs/dbraw/zinc/22/28/89/571222889.db2.gz UWZNOCIIOMHAQO-UHFFFAOYSA-N 0 0 424.139 3.586 50 30 HHEARN C/C(NC(=O)c1ccccc1Cl)=C1/C(=O)c2ccccc2S(=O)(=O)N1C(C)C ZINC000009134091 571229132 /nfs/dbraw/zinc/22/91/32/571229132.db2.gz FWLQEWBKYBLWSU-QGOAFFKASA-N 0 0 418.902 3.597 50 30 HHEARN Cc1ccsc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1 ZINC000009256800 571243626 /nfs/dbraw/zinc/24/36/26/571243626.db2.gz ACLBEDYEOLQRBV-QGZVFWFLSA-N 0 0 400.548 3.596 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290054 571245478 /nfs/dbraw/zinc/24/54/78/571245478.db2.gz NCMXJKMTPYQDOQ-UHFFFAOYSA-N 0 0 424.482 3.599 50 30 HHEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc1 ZINC000009486624 571262406 /nfs/dbraw/zinc/26/24/06/571262406.db2.gz CRQOVJSTVAQTFI-ODLFYWEKSA-N 0 0 410.422 3.810 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc1Br ZINC000009496022 571263128 /nfs/dbraw/zinc/26/31/28/571263128.db2.gz IQABEBCOMIPIEY-HNNXBMFYSA-N 0 0 421.320 3.793 50 30 HHEARN C=C(Cl)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 ZINC000009549478 571268122 /nfs/dbraw/zinc/26/81/22/571268122.db2.gz KTJLJSAMVCPRBW-UHFFFAOYSA-N 0 0 408.907 3.664 50 30 HHEARN CCc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)cc1 ZINC000009660446 571277219 /nfs/dbraw/zinc/27/72/19/571277219.db2.gz DKLBWWGBPRKZKE-VGSWGCGISA-N 0 0 401.470 3.660 50 30 HHEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(F)cc1 ZINC000009763476 571284810 /nfs/dbraw/zinc/28/48/10/571284810.db2.gz FQQWRASDDMSANN-JKHIYUEESA-N 0 0 418.881 3.820 50 30 HHEARN CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCc1ccc(C#N)cc1 ZINC000009840208 571287997 /nfs/dbraw/zinc/28/79/97/571287997.db2.gz KRYMBRMWGZWAEW-UHFFFAOYSA-N 0 0 406.463 3.740 50 30 HHEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)C(C)C ZINC000096280001 571304446 /nfs/dbraw/zinc/30/44/46/571304446.db2.gz TYRIBEUNXQPZKG-UHFFFAOYSA-N 0 0 402.498 4.148 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3)C2)cc1OC ZINC000017029288 571314165 /nfs/dbraw/zinc/31/41/65/571314165.db2.gz KNVRRPMBPGDYSC-AOMKIAJQSA-N 0 0 402.454 3.711 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)SC1=S ZINC000003326815 960483301 /nfs/dbraw/zinc/48/33/01/960483301.db2.gz KBAQOQMORQUDEX-UVTDQMKNSA-N 0 0 416.509 3.923 50 30 HHEARN Cc1cccc(C(=O)N[C@H](C(=O)N2CCS/C2=N\Cc2ccccc2)C(C)C)c1 ZINC000005853175 960791634 /nfs/dbraw/zinc/79/16/34/960791634.db2.gz CSAALVBBOWNPOB-NVWMPKGRSA-N 0 0 409.555 3.881 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1/C(=N/Cc2ccccc2)SCC1(C)C ZINC000007987228 961393038 /nfs/dbraw/zinc/39/30/38/961393038.db2.gz AKLHMTHQXIUESI-LVWGJNHUSA-N 0 0 422.554 3.706 50 30 HHEARN O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012914920 962346297 /nfs/dbraw/zinc/34/62/97/962346297.db2.gz PJAQMYFNWMIRQA-MDWZMJQESA-N 0 0 407.495 3.553 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000014197423 962442282 /nfs/dbraw/zinc/44/22/82/962442282.db2.gz NMHFNENNQOECAE-HKMNZKMDSA-N 0 0 417.552 3.542 50 30 HHEARN C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CCC)n1C[C@@H]1CCCO1 ZINC000015070886 962647441 /nfs/dbraw/zinc/64/74/41/962647441.db2.gz DFXSNBGKWPFIMF-FQEVSTJZSA-N 0 0 421.607 3.733 50 30 HHEARN CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cn(-c2ccccc2)nn1 ZINC000095412794 969040501 /nfs/dbraw/zinc/04/05/01/969040501.db2.gz UESQKHFNOJHYHD-BUHFOSPRSA-N 0 0 413.437 3.526 50 30 HHEARN N#CCSc1ccccc1NC(=O)CN1CCN(C/C=C\c2ccccc2)CC1 ZINC000096781154 969051895 /nfs/dbraw/zinc/05/18/95/969051895.db2.gz VLHTTZKPZWIANV-TWGQIWQCSA-N 0 0 406.555 3.572 50 30 HHEARN O=C(/C=C\c1ccc2ccccc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000096792252 969052081 /nfs/dbraw/zinc/05/20/81/969052081.db2.gz JXBSZGRDSWELGZ-SDQBBNPISA-N 0 0 407.491 3.757 50 30 HHEARN N#CCCn1cc(/C=C\C(=O)N2CCN(C(=O)c3cccs3)CC2)c2ccccc21 ZINC000096842691 969052553 /nfs/dbraw/zinc/05/25/53/969052553.db2.gz LTDVLGWVXHIFLZ-HJWRWDBZSA-N 0 0 418.522 3.614 50 30 HHEARN Cc1c(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)c(=O)n(-c2ccccc2)n1C ZINC000097002976 969078028 /nfs/dbraw/zinc/07/80/28/969078028.db2.gz HFDWTTPFWHABDB-YPKPFQOOSA-N 0 0 401.466 3.507 50 30 HHEARN C=CCN1C(=O)/C(=C\c2cccs2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000103439467 969200033 /nfs/dbraw/zinc/20/00/33/969200033.db2.gz KZZRHXKKXFBCII-WWWTWPCUSA-N 0 0 408.501 3.734 50 30 HHEARN CCOCCC/N=C1\SC[C@@H](CC)N1C(=O)c1cncc(Br)c1 ZINC000103948952 969200540 /nfs/dbraw/zinc/20/05/40/969200540.db2.gz MISRCULTNBSHAN-DZTQIWHNSA-N 0 0 400.342 3.594 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CN1CCC(NC(=O)c2ccccc2)CC1 ZINC000104822903 969207073 /nfs/dbraw/zinc/20/70/73/969207073.db2.gz YSJQWNQVRHJXHC-JJIBRWJFSA-N 0 0 417.553 3.761 50 30 HHEARN COc1ccc(/C=C2\CN(CC#N)C/C(=C/c3ccc(OC)c(F)c3)C2=O)cc1F ZINC000222338243 970102181 /nfs/dbraw/zinc/10/21/81/970102181.db2.gz OOIBJCDWDYHIBZ-BUOZRGFLSA-N 0 0 410.420 3.857 50 30 HHEARN CC=CC=CC(=O)Nc1ccc(C([O-])=C(C#N)c2nc(C(=O)OCC)cs2)cc1 ZINC000253424309 970561484 /nfs/dbraw/zinc/56/14/84/970561484.db2.gz DGKBMWUEIWSJKA-HRWSBURQSA-N 0 0 409.467 3.881 50 30 HHEARN O=S(=O)(NN=Cc1ccccc1C(F)(F)F)c1ccc(Br)cc1 ZINC000254308687 970571132 /nfs/dbraw/zinc/57/11/32/970571132.db2.gz LCIUWVJDHRVPIM-UHFFFAOYSA-N 0 0 407.211 3.780 50 30 HHEARN CC(=NOCC(=O)NCC(F)(F)F)c1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000254521541 970574349 /nfs/dbraw/zinc/57/43/49/970574349.db2.gz DJUQCGJPFALJIP-UHFFFAOYSA-N 0 0 408.380 3.750 50 30 HHEARN CCCCCOc1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000254747167 970577978 /nfs/dbraw/zinc/57/79/78/970577978.db2.gz TYWXWGXSJFRJKN-UHFFFAOYSA-N 0 0 405.476 3.785 50 30 HHEARN CN=c1scc(-c2cccc(Br)c2)n1N=Cc1cccc(O)c1O ZINC000254875828 970582983 /nfs/dbraw/zinc/58/29/83/970582983.db2.gz ALWDBCPGGIEYRA-UHFFFAOYSA-N 0 0 404.289 3.803 50 30 HHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2cccc(F)c2)c2cccc(C)c21 ZINC000032095309 518265601 /nfs/dbraw/zinc/26/56/01/518265601.db2.gz PEFVMKNEXVJDPK-HSZRJFAPSA-N 0 0 400.413 3.577 50 30 HHEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 ZINC000009434460 518266762 /nfs/dbraw/zinc/26/67/62/518266762.db2.gz NBJSOMGYTREWKI-LJQANCHMSA-N 0 0 418.674 3.543 50 30 HHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC ZINC000032106180 518328413 /nfs/dbraw/zinc/32/84/13/518328413.db2.gz ALXIXIGIBHKRBV-AWEZNQCLSA-N 0 0 423.860 3.768 50 30 HHEARN CC(N)=NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000020413187 518476894 /nfs/dbraw/zinc/47/68/94/518476894.db2.gz ODWAAHJVORYVEG-UHFFFAOYSA-N 0 0 404.231 3.760 50 30 HHEARN C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1)c1nc2c(s1)CCCC2 ZINC000023656576 518735124 /nfs/dbraw/zinc/73/51/24/518735124.db2.gz KNEVGFSJDNHYDW-OAHLLOKOSA-N 0 0 411.527 3.603 50 30 HHEARN C=CCN(C(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1nc2c(s1)CCCC2 ZINC000022579684 518736158 /nfs/dbraw/zinc/73/61/58/518736158.db2.gz HAEGSCOLAZQUQF-CQSZACIVSA-N 0 0 409.511 3.534 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)C1CC1 ZINC000036120253 518753059 /nfs/dbraw/zinc/75/30/59/518753059.db2.gz KVDRAHWQLKMCON-OAQYLSRUSA-N 0 0 424.566 3.986 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)Cc3ccc(C)cc3)cc2OCC(C)(C)C1=O ZINC000009167273 518876237 /nfs/dbraw/zinc/87/62/37/518876237.db2.gz MKZQXHPIXGNGMD-UHFFFAOYSA-N 0 0 414.527 3.875 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCCCCC)c(OC)c1 ZINC000028291248 518972400 /nfs/dbraw/zinc/97/24/00/518972400.db2.gz GYCLXAGAPLKHOG-IBGZPJMESA-N 0 0 404.532 3.786 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037557544 519157673 /nfs/dbraw/zinc/15/76/73/519157673.db2.gz SCLUNBKJGWDSOZ-UHFFFAOYSA-N 0 0 400.482 3.707 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccccc2Cl)c1=O ZINC000037558482 519158069 /nfs/dbraw/zinc/15/80/69/519158069.db2.gz XMJUPGMIRVPWSB-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C)n(-c2ccc(Cl)cc2)c1=O ZINC000037279687 519158300 /nfs/dbraw/zinc/15/83/00/519158300.db2.gz VOXKRQWUIWWCFF-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)Nc1cc(C)no1 ZINC000032885753 519187382 /nfs/dbraw/zinc/18/73/82/519187382.db2.gz SHOWINXRZJZVBJ-ZDUSSCGKSA-N 0 0 417.466 3.598 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCC[C@@H]2C(=O)OCC)nnc1C1CCCCC1 ZINC000012985569 519200984 /nfs/dbraw/zinc/20/09/84/519200984.db2.gz AETLIHIFINJBDV-QGZVFWFLSA-N 0 0 420.579 3.548 50 30 HHEARN C=CCn1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nc2ncccc2c1=O ZINC000031614707 519209709 /nfs/dbraw/zinc/20/97/09/519209709.db2.gz AQUOUPVLYVPAPS-CQSZACIVSA-N 0 0 420.494 3.693 50 30 HHEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])nnc1-c1cccnc1 ZINC000014943652 519211018 /nfs/dbraw/zinc/21/10/18/519211018.db2.gz UMGIPNLUKPNDAG-UHFFFAOYSA-N 0 0 424.486 3.782 50 30 HHEARN CC(C)c1ccc(CCNC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1 ZINC000029368053 519835550 /nfs/dbraw/zinc/83/55/50/519835550.db2.gz MHWJFHVHXKLISA-MTJSOVHGSA-N 0 0 402.560 3.501 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 ZINC000020561692 520210224 /nfs/dbraw/zinc/21/02/24/520210224.db2.gz RPSITZNPYDKXTA-MAAWUACBSA-N 0 0 417.527 3.623 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000033936385 520503143 /nfs/dbraw/zinc/50/31/43/520503143.db2.gz UJNPDSQLJPFCOY-ONUMYQOESA-N 0 0 417.889 3.516 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)cc3c2O[C@@H](C)C3)C1=O ZINC000058308683 520537559 /nfs/dbraw/zinc/53/75/59/520537559.db2.gz IQLZTUSMFSHYIG-ITRAFESCSA-N 0 0 421.449 3.846 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3ccccc3C)C2=O)CC1 ZINC000016682758 520576268 /nfs/dbraw/zinc/57/62/68/520576268.db2.gz HWFPIQJYKRRXHM-LVWGJNHUSA-N 0 0 405.498 3.695 50 30 HHEARN CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccccc1 ZINC000001185688 520644453 /nfs/dbraw/zinc/64/44/53/520644453.db2.gz JJSFPUIJDYZJBZ-LSHDLFTRSA-N 0 0 401.264 3.901 50 30 HHEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009530686 520805656 /nfs/dbraw/zinc/80/56/56/520805656.db2.gz RJXQANBYLUMMLH-WSVATBPTSA-N 0 0 416.813 3.765 50 30 HHEARN CCCCS(=O)(=O)c1nnc(NC(=O)c2ccc(Br)cc2)s1 ZINC000027748984 520942826 /nfs/dbraw/zinc/94/28/26/520942826.db2.gz FUSSUUFKKWNIGD-UHFFFAOYSA-N 0 0 404.311 3.511 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 ZINC000013388832 521528829 /nfs/dbraw/zinc/52/88/29/521528829.db2.gz RHLOGLCHSMRFDX-QBEKEKFNSA-N 0 0 412.471 3.883 50 30 HHEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000244633468 522820665 /nfs/dbraw/zinc/82/06/65/522820665.db2.gz GDONTTSFVNDBKX-UHFFFAOYSA-N 0 0 404.879 3.795 50 30 HHEARN COCc1cc(/C=N\NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)ccc1OC ZINC000033352650 522904430 /nfs/dbraw/zinc/90/44/30/522904430.db2.gz QTKHAXNMDJLHSU-UKWGHVSLSA-N 0 0 417.314 3.769 50 30 HHEARN CCn1cc(C(=O)N(CC#Cc2ccccc2)CC(C)C)c(=O)c2ccc(C)nc21 ZINC000055576129 523324925 /nfs/dbraw/zinc/32/49/25/523324925.db2.gz PFXOJMWGGYUYKG-UHFFFAOYSA-N 0 0 401.510 3.875 50 30 HHEARN COc1ccc(C(N)=NOCC(=O)Nc2ccccc2-c2ccccc2)cc1OC ZINC000032718812 523371614 /nfs/dbraw/zinc/37/16/14/523371614.db2.gz YWUAHRYNORZSFE-UHFFFAOYSA-N 0 0 405.454 3.646 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 ZINC000040134761 523786086 /nfs/dbraw/zinc/78/60/86/523786086.db2.gz VGOVCKYAGZAWNF-NMWGTECJSA-N 0 0 419.934 3.724 50 30 HHEARN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000021356274 524056094 /nfs/dbraw/zinc/05/60/94/524056094.db2.gz WOFYSDOAKZPOKI-QHCPKHFHSA-N 0 0 421.497 3.949 50 30 HHEARN COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000100129448 524239991 /nfs/dbraw/zinc/23/99/91/524239991.db2.gz AHYNYFLNIHYHCC-HOCLYGCPSA-N 0 0 424.884 3.824 50 30 HHEARN COc1ccc([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c(OC)c1 ZINC000020953357 525412260 /nfs/dbraw/zinc/41/22/60/525412260.db2.gz AKDDWFZKUWKJMM-HXUWFJFHSA-N 0 0 411.477 3.927 50 30 HHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(CN2CCCCCC2)cs1 ZINC000040059493 526277308 /nfs/dbraw/zinc/27/73/08/526277308.db2.gz HITGCPMIZNAXIR-UHFFFAOYSA-N 0 0 414.579 3.817 50 30 HHEARN N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)cc1Cl ZINC000046704611 526457717 /nfs/dbraw/zinc/45/77/17/526457717.db2.gz IDOUADWSPOZCCT-UHFFFAOYSA-N 0 0 414.712 3.602 50 30 HHEARN Cc1nc(NC(=NC(=O)c2ccccc2)NC(=O)c2ccccc2)nc2ccccc12 ZINC000018205195 526959622 /nfs/dbraw/zinc/95/96/22/526959622.db2.gz WXVPCNGPPURQRE-UHFFFAOYSA-N 0 0 409.449 3.977 50 30 HHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccco1 ZINC000020575610 527139398 /nfs/dbraw/zinc/13/93/98/527139398.db2.gz RZGMHFWQKLKPMP-ATVHPVEESA-N 0 0 400.481 3.505 50 30 HHEARN O=c1[nH]c2ccccc2nc1N=NC1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000029763740 527446081 /nfs/dbraw/zinc/44/60/81/527446081.db2.gz NJLQHHZVXQSJTR-WWJNESCJSA-N 0 0 422.401 3.865 50 30 HHEARN O=C(CCN1CCN(CC(=O)Nc2ccccc2F)CC1)Nc1ccccc1F ZINC000020767081 527587788 /nfs/dbraw/zinc/58/77/88/527587788.db2.gz ICUYZBJMNYOIBN-UHFFFAOYSA-N 0 0 402.445 3.849 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000000797841 557083596 /nfs/dbraw/zinc/08/35/96/557083596.db2.gz XSXOXRUQLHIOMC-SFHVURJKSA-N 0 0 409.825 3.810 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000000820336 557092068 /nfs/dbraw/zinc/09/20/68/557092068.db2.gz RPUCVJWHINVTRM-OAHLLOKOSA-N 0 0 420.303 3.940 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccco2)cc1 ZINC000001217166 557246307 /nfs/dbraw/zinc/24/63/07/557246307.db2.gz XKVYQKIXUBVXBY-HYARGMPZSA-N 0 0 406.467 3.753 50 30 HHEARN COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br ZINC000002337196 557338208 /nfs/dbraw/zinc/33/82/08/557338208.db2.gz BTBUOSRATUXDPN-ZVBGSRNCSA-N 0 0 418.316 3.990 50 30 HHEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl ZINC000002506470 557353490 /nfs/dbraw/zinc/35/34/90/557353490.db2.gz QOWNLKIOTWZGRI-HYARGMPZSA-N 0 0 414.870 3.872 50 30 HHEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OCC)c1 ZINC000002531154 557354953 /nfs/dbraw/zinc/35/49/53/557354953.db2.gz PJCFWIDMHSVMGT-WSDLNYQXSA-N 0 0 405.907 3.776 50 30 HHEARN COc1cccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)c1 ZINC000002977142 557433494 /nfs/dbraw/zinc/43/34/94/557433494.db2.gz GYTPMBDDTOZAQF-AUEPDCJTSA-N 0 0 407.257 3.934 50 30 HHEARN Cc1ccc(S(=O)(=O)N(C(=N)Nc2nc(C)cc(C)n2)c2ccc(C)c(C)c2)cc1 ZINC000004008859 557504837 /nfs/dbraw/zinc/50/48/37/557504837.db2.gz FSWGHAOECINOMX-UHFFFAOYSA-N 0 0 423.542 3.860 50 30 HHEARN CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)S/C1=N\c1ccc(F)cc1 ZINC000004694889 557582167 /nfs/dbraw/zinc/58/21/67/557582167.db2.gz YUVUYAVDIRKKTO-CWOOXZEWSA-N 0 0 401.463 3.879 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)s1 ZINC000004766990 557596259 /nfs/dbraw/zinc/59/62/59/557596259.db2.gz VMUJPIKXVDBYJJ-XNPNBVRTSA-N 0 0 417.527 3.621 50 30 HHEARN COc1cc(Br)c([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004912494 557612909 /nfs/dbraw/zinc/61/29/09/557612909.db2.gz KDIWQPRGYNIYFK-LLVKDONJSA-N 0 0 408.292 3.713 50 30 HHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000004916229 557613940 /nfs/dbraw/zinc/61/39/40/557613940.db2.gz FJNXYAOKDQVHDD-BEFAXECRSA-N 0 0 407.466 3.717 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000004955332 557617018 /nfs/dbraw/zinc/61/70/18/557617018.db2.gz BVQNLWKTSKNIFK-NRFANRHFSA-N 0 0 409.482 3.791 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)c1 ZINC000004987484 557621687 /nfs/dbraw/zinc/62/16/87/557621687.db2.gz KFLKJPQLBMDJKL-KXBFYZLASA-N 0 0 407.466 3.717 50 30 HHEARN COc1cc(C=NNc2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccccc1 ZINC000005044814 557629091 /nfs/dbraw/zinc/62/90/91/557629091.db2.gz YVCKBJGHSGKXSY-ZVHZXABRSA-N 0 0 400.438 3.957 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1OC ZINC000005047569 557629641 /nfs/dbraw/zinc/62/96/41/557629641.db2.gz ZBOVXTDKKCUTDP-RYFGYPJOSA-N 0 0 403.891 3.521 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@H]2c1cccnc1 ZINC000005345516 557646019 /nfs/dbraw/zinc/64/60/19/557646019.db2.gz ZOLLQWFFNLIADL-KRWDZBQOSA-N 0 0 413.437 3.947 50 30 HHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000005445653 557654291 /nfs/dbraw/zinc/65/42/91/557654291.db2.gz MRJIWRSNBHPXAQ-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000005596002 557664297 /nfs/dbraw/zinc/66/42/97/557664297.db2.gz BHXYMFVSOQTFBC-FQEVSTJZSA-N 0 0 405.429 3.691 50 30 HHEARN CCOc1cc(C=O)cc(I)c1OCc1ccccc1C#N ZINC000005652000 557666566 /nfs/dbraw/zinc/66/65/66/557666566.db2.gz COQDTZJIRATIKJ-UHFFFAOYSA-N 0 0 407.207 3.953 50 30 HHEARN C[C@@H]1CO[P@@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 ZINC000005722255 557670732 /nfs/dbraw/zinc/67/07/32/557670732.db2.gz VCSNHCRYVZGOAM-FBMBQALPSA-N 0 0 409.611 3.717 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000006720081 557717096 /nfs/dbraw/zinc/71/70/96/557717096.db2.gz NEEBPSMKJOHBIB-MJGOQNOKSA-N 0 0 413.857 3.803 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 ZINC000006786077 557720914 /nfs/dbraw/zinc/72/09/14/557720914.db2.gz OXESYAPAOSSIMJ-SFHVURJKSA-N 0 0 401.846 3.660 50 30 HHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2cccc(Br)c2)cc1 ZINC000008566159 557795240 /nfs/dbraw/zinc/79/52/40/557795240.db2.gz YHJCVNLDTZDQRV-KRWDZBQOSA-N 0 0 402.244 3.947 50 30 HHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000005800625 557796732 /nfs/dbraw/zinc/79/67/32/557796732.db2.gz JWJQGGWBRMSOFL-NRFANRHFSA-N 0 0 400.434 3.874 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008739646 557803624 /nfs/dbraw/zinc/80/36/24/557803624.db2.gz PQXNPZRAQXQVDY-HXUWFJFHSA-N 0 0 421.453 3.543 50 30 HHEARN C[C@@H]1CCN(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2S1 ZINC000022781772 557820878 /nfs/dbraw/zinc/82/08/78/557820878.db2.gz BETPKBGUTBAKML-LJQANCHMSA-N 0 0 420.582 3.593 50 30 HHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009087201 557822071 /nfs/dbraw/zinc/82/20/71/557822071.db2.gz IGAVFKWOUSMGQH-HNNXBMFYSA-N 0 0 417.215 3.565 50 30 HHEARN Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009306463 557835903 /nfs/dbraw/zinc/83/59/03/557835903.db2.gz GPRRMFAAMJMXDA-RPPGKUMJSA-N 0 0 411.469 3.690 50 30 HHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009312947 557836345 /nfs/dbraw/zinc/83/63/45/557836345.db2.gz XLDFLALXNFDBGZ-OAHLLOKOSA-N 0 0 417.215 3.565 50 30 HHEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCCOC ZINC000004328620 558260552 /nfs/dbraw/zinc/26/05/52/558260552.db2.gz YNKXIWSRADWZGE-SFHVURJKSA-N 0 0 411.550 3.796 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C[C@H](C)O1 ZINC000012416233 558402333 /nfs/dbraw/zinc/40/23/33/558402333.db2.gz KHMOANOOPDOELL-SOLBZPMBSA-N 0 0 408.502 3.726 50 30 HHEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000012417116 558402351 /nfs/dbraw/zinc/40/23/51/558402351.db2.gz CBUFNIQISVZYKC-VFOOBRQFSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1ccc(NC(=NOCc2cccc(Br)c2)c2nonc2N)cc1 ZINC000012447750 558415246 /nfs/dbraw/zinc/41/52/46/558415246.db2.gz SGLGMPWWFVTHKC-UHFFFAOYSA-N 0 0 402.252 3.713 50 30 HHEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000012465628 558420479 /nfs/dbraw/zinc/42/04/79/558420479.db2.gz NOBKCJMWWDRNIK-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)ccc2O1 ZINC000013067915 558510682 /nfs/dbraw/zinc/51/06/82/558510682.db2.gz CUUFOTMEBFJSFD-SZNDQCEHSA-N 0 0 416.433 3.777 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1 ZINC000013482290 558534182 /nfs/dbraw/zinc/53/41/82/558534182.db2.gz TVSVFLFXWQDJOI-PRPYNDMISA-N 0 0 405.498 3.984 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC ZINC000013482325 558534384 /nfs/dbraw/zinc/53/43/84/558534384.db2.gz IPBSQTWWNGINBA-JBZDTAIVSA-N 0 0 422.481 3.935 50 30 HHEARN CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000013496568 558535119 /nfs/dbraw/zinc/53/51/19/558535119.db2.gz PXLGESSPAINLFC-PTGBLXJZSA-N 0 0 411.487 3.572 50 30 HHEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C2CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013510147 558535281 /nfs/dbraw/zinc/53/52/81/558535281.db2.gz WHNVCGGPGNULAM-BHDDXSALSA-N 0 0 410.433 3.975 50 30 HHEARN C=CCOc1ccc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)cc1OC ZINC000004524878 558654245 /nfs/dbraw/zinc/65/42/45/558654245.db2.gz FMTPKIXKBFUAAB-PDGQHHTCSA-N 0 0 409.438 3.726 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)cc2C1=O ZINC000011004789 558659430 /nfs/dbraw/zinc/65/94/30/558659430.db2.gz BVARSGQOVBZAKR-UHFFFAOYSA-N 0 0 412.829 3.536 50 30 HHEARN COc1ccc(-c2nn(C)c3sc(C(=O)N4CCC(C#N)CC4)cc23)cc1OC ZINC000004563988 558733459 /nfs/dbraw/zinc/73/34/59/558733459.db2.gz KHGSXKAFSKNSNH-UHFFFAOYSA-N 0 0 410.499 3.695 50 30 HHEARN COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCC#N ZINC000015944870 558763273 /nfs/dbraw/zinc/76/32/73/558763273.db2.gz MSCZYFGSRQIPTM-RSRMSENYSA-N 0 0 416.462 3.902 50 30 HHEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1C[C@H](C)O[C@@H](C)C1 ZINC000033381562 558768267 /nfs/dbraw/zinc/76/82/67/558768267.db2.gz NSVYTCSEUPIKSB-UWVGGRQHSA-N 0 0 411.289 3.521 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1 ZINC000016734735 558802556 /nfs/dbraw/zinc/80/25/56/558802556.db2.gz YTMUEDRHVNYOJV-YIFZBPKDSA-N 0 0 419.477 3.767 50 30 HHEARN CSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(F)cc1-2 ZINC000032997920 558808656 /nfs/dbraw/zinc/80/86/56/558808656.db2.gz CYWNXUGKDPPUNO-LJQANCHMSA-N 0 0 407.430 3.715 50 30 HHEARN O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1 ZINC000017056146 558813328 /nfs/dbraw/zinc/81/33/28/558813328.db2.gz DCDDFVCBOLGVOU-UHFFFAOYSA-N 0 0 411.867 3.941 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000017092970 558821427 /nfs/dbraw/zinc/82/14/27/558821427.db2.gz UWCXIADOTLPVGD-DOTOQJQBSA-N 0 0 422.437 3.616 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(Cc1ccco1)CO3 ZINC000013730346 558861006 /nfs/dbraw/zinc/86/10/06/558861006.db2.gz BORDVUSZKNMPSP-NKVSQWTQSA-N 0 0 403.390 3.977 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cc(F)c(F)cc1Cl ZINC000033040582 558869514 /nfs/dbraw/zinc/86/95/14/558869514.db2.gz NNYYFPYVDJKORQ-UHFFFAOYSA-N 0 0 415.831 3.620 50 30 HHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@H]3C2=O)cc1 ZINC000013810715 558884388 /nfs/dbraw/zinc/88/43/88/558884388.db2.gz YJUDYOPKUHFMAL-YPAWHYETSA-N 0 0 413.408 3.748 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(CC)cc1 ZINC000004718083 558916026 /nfs/dbraw/zinc/91/60/26/558916026.db2.gz VRPNFHHVMIRFPQ-HOIFWPIMSA-N 0 0 407.466 3.636 50 30 HHEARN COc1ccc(/C=C/C(=O)OCC#CCOC(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000003129942 558928688 /nfs/dbraw/zinc/92/86/88/558928688.db2.gz GKTMTBBCMQTGJR-KAVGSWPWSA-N 0 0 406.434 3.520 50 30 HHEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000019639769 558947761 /nfs/dbraw/zinc/94/77/61/558947761.db2.gz ZBVOSRVUYAZOQL-FQEVSTJZSA-N 0 0 415.486 3.632 50 30 HHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100558543 559136473 /nfs/dbraw/zinc/13/64/73/559136473.db2.gz ZTDDRTJILKTRFB-LAUBAEHRSA-N 0 0 411.498 3.718 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 ZINC000100745575 559139669 /nfs/dbraw/zinc/13/96/69/559139669.db2.gz PGEQXBVYWKTQPQ-QMHKHESXSA-N 0 0 419.477 3.935 50 30 HHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)Cc2ccc(F)cc2)c1C#N ZINC000014079963 559149528 /nfs/dbraw/zinc/14/95/28/559149528.db2.gz LKTZOMMNQGWTTI-UHFFFAOYSA-N 0 0 405.429 3.829 50 30 HHEARN COC(=O)c1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCOCC1 ZINC000102414116 559150275 /nfs/dbraw/zinc/15/02/75/559150275.db2.gz YTDSKSJLLDOXDD-CIAFOILYSA-N 0 0 419.275 3.529 50 30 HHEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3OC)C(=O)N2C)cc1 ZINC000100279473 559191806 /nfs/dbraw/zinc/19/18/06/559191806.db2.gz JJXUYPQLTWJZBI-CXSMVCKMSA-N 0 0 412.467 3.724 50 30 HHEARN C=CCN(C(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)c1ccccc1 ZINC000004907565 559200870 /nfs/dbraw/zinc/20/08/70/559200870.db2.gz GJOOSORRWPLVJQ-UHFFFAOYSA-N 0 0 410.477 3.602 50 30 HHEARN CC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1 ZINC000005000359 559226437 /nfs/dbraw/zinc/22/64/37/559226437.db2.gz DGEXMGXOGBCBOR-UHFFFAOYSA-N 0 0 416.437 3.690 50 30 HHEARN C=CCNC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc2c1CCCC2 ZINC000005027478 559230471 /nfs/dbraw/zinc/23/04/71/559230471.db2.gz QVAVNFHNIYKDBJ-UHFFFAOYSA-N 0 0 400.500 3.569 50 30 HHEARN C/C(=N\OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c1ccc(C)cc1 ZINC000005094173 559244405 /nfs/dbraw/zinc/24/44/05/559244405.db2.gz AFSBQHXXXTXFRY-OGLMXYFKSA-N 0 0 411.469 3.772 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000005164423 559275894 /nfs/dbraw/zinc/27/58/94/559275894.db2.gz UCTSFUMCGKDVKP-ILSIFQBBSA-N 0 0 409.445 3.526 50 30 HHEARN CCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000000848030 559286500 /nfs/dbraw/zinc/28/65/00/559286500.db2.gz JQNQTGRLOVVQBR-KSFYIVLOSA-N 0 0 411.498 3.775 50 30 biogenic HHEARN CCCCc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000005234016 560547927 /nfs/dbraw/zinc/54/79/27/560547927.db2.gz JTGFGJXHEZBHPS-RXULLKCLSA-N 0 0 411.527 3.908 50 30 HHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000005241606 560549514 /nfs/dbraw/zinc/54/95/14/560549514.db2.gz CQLOXAKHFMNZFR-HYLQGWQCSA-N 0 0 412.964 3.522 50 30 HHEARN CC(C)N(C(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)C(C)C ZINC000006365334 560630302 /nfs/dbraw/zinc/63/03/02/560630302.db2.gz DXXGQBXYNJAWEE-MDZDMXLPSA-N 0 0 400.397 3.546 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000005619158 560630806 /nfs/dbraw/zinc/63/08/06/560630806.db2.gz VPLFYODJMBTVKR-UHFFFAOYSA-N 0 0 406.511 3.845 50 30 HHEARN C=CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1coc2ccccc2c1=O ZINC000101035698 560766835 /nfs/dbraw/zinc/76/68/35/560766835.db2.gz CWVZWQXLGZOSMO-FCQUAONHSA-N 0 0 422.462 3.754 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000018017521 560767477 /nfs/dbraw/zinc/76/74/77/560767477.db2.gz OHEOSJOGTOWOKP-UHFFFAOYSA-N 0 0 408.889 3.862 50 30 HHEARN CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N\c3ccc(OCC)cc3)SC2)c1C ZINC000005692872 560785961 /nfs/dbraw/zinc/78/59/61/560785961.db2.gz VXNVRTDYAKCXNC-UHFFFAOYSA-N 0 0 400.504 3.935 50 30 HHEARN C=CCN(C(=S)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000101211462 560790085 /nfs/dbraw/zinc/79/00/85/560790085.db2.gz FJRYPXTUUNPZGH-HXUWFJFHSA-N 0 0 423.538 3.775 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 ZINC000102505485 560812859 /nfs/dbraw/zinc/81/28/59/560812859.db2.gz PEPAQRMDBWWAOT-LFVOPCPISA-N 0 0 415.873 3.807 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102727762 560821968 /nfs/dbraw/zinc/82/19/68/560821968.db2.gz DPKWRJFSNQMUEZ-WOOAAIBNSA-N 0 0 415.873 3.807 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102805671 560827229 /nfs/dbraw/zinc/82/72/29/560827229.db2.gz KRMKRIWSEOVBPS-WOOAAIBNSA-N 0 0 405.841 3.752 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102859983 560831299 /nfs/dbraw/zinc/83/12/99/560831299.db2.gz JCAVWZDUIZNPEG-XZIUATRESA-N 0 0 421.493 3.858 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102860940 560831740 /nfs/dbraw/zinc/83/17/40/560831740.db2.gz PGHFWUALPIJJIK-JBCNATCCSA-N 0 0 409.482 3.852 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102865570 560832740 /nfs/dbraw/zinc/83/27/40/560832740.db2.gz LNGDTNCTJHUYTM-GHNGSUTGSA-N 0 0 403.837 3.937 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000104009383 560847554 /nfs/dbraw/zinc/84/75/54/560847554.db2.gz MPGILHYQGFZYOS-MRJHHRETSA-N 0 0 424.497 3.635 50 30 HHEARN CSc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)c1 ZINC000045939649 568421663 /nfs/dbraw/zinc/42/16/63/568421663.db2.gz DCTDPCHOTOONQW-UHFFFAOYSA-N 0 0 420.494 3.930 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccccc2C)NCc2ccncc2)c1 ZINC000045940179 568421667 /nfs/dbraw/zinc/42/16/67/568421667.db2.gz GMYCQWBRGNHUFV-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2ccccn2)c1 ZINC000046125475 568428541 /nfs/dbraw/zinc/42/85/41/568428541.db2.gz QNQDFKLXLHCRDI-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C(=O)OC)c2)cc1 ZINC000046126163 568428621 /nfs/dbraw/zinc/42/86/21/568428621.db2.gz UEQBSVRLWRWFLW-UHFFFAOYSA-N 0 0 416.481 3.829 50 30 HHEARN O=C(N=C(NCc1ccccn1)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1 ZINC000046126679 568428707 /nfs/dbraw/zinc/42/87/07/568428707.db2.gz OVCRVFXFEJYTHD-UHFFFAOYSA-N 0 0 424.407 3.529 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2cccnc2)c1 ZINC000046127331 568428796 /nfs/dbraw/zinc/42/87/96/568428796.db2.gz HCYPYRBFWWIZGP-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2cccnc2)cc1 ZINC000046127575 568428799 /nfs/dbraw/zinc/42/87/99/568428799.db2.gz OAJIAFRHNSAVSH-UHFFFAOYSA-N 0 0 416.481 3.965 50 30 HHEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(F)cc(F)c2)cc1 ZINC000046128720 568429050 /nfs/dbraw/zinc/42/90/50/568429050.db2.gz IHHQVVIUWVAQSD-UHFFFAOYSA-N 0 0 424.407 3.545 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046131197 568429416 /nfs/dbraw/zinc/42/94/16/568429416.db2.gz WAWBFEHTHLDXPJ-FQEVSTJZSA-N 0 0 422.529 3.893 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@H]2CCCO2)cc1OC ZINC000046132315 568430119 /nfs/dbraw/zinc/43/01/19/568430119.db2.gz AYFLBPDIGBIYRB-QGZVFWFLSA-N 0 0 417.893 3.734 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@@H]2CCCO2)cc(OC)c1 ZINC000046132412 568430224 /nfs/dbraw/zinc/43/02/24/568430224.db2.gz NNTKVZPFGYMWFX-KRWDZBQOSA-N 0 0 417.893 3.734 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCc1ccccc1)CCC3 ZINC000000784805 568476857 /nfs/dbraw/zinc/47/68/57/568476857.db2.gz NMQXLCQFHGBQDD-UHFFFAOYSA-N 0 0 411.552 3.541 50 30 HHEARN COc1ccccc1/C=C(/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1 ZINC000007983419 568487796 /nfs/dbraw/zinc/48/77/96/568487796.db2.gz FBJZXMPUYXKLDA-VEWQMQJVSA-N 0 0 406.482 3.833 50 30 HHEARN C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008231129 568495045 /nfs/dbraw/zinc/49/50/45/568495045.db2.gz QSNZDZFDFYLSAT-ZDUSSCGKSA-N 0 0 411.333 3.595 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)COc3ccc(Cl)cc3Cl)sc2C1 ZINC000012378165 568551388 /nfs/dbraw/zinc/55/13/88/568551388.db2.gz WGNYSCZZWFMGNZ-UHFFFAOYSA-N 0 0 424.309 3.849 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3ccc(F)cc3)C2=O)CC1 ZINC000020058550 568586896 /nfs/dbraw/zinc/58/68/96/568586896.db2.gz DIQZIOOPWJGBRN-DAFNUICNSA-N 0 0 409.461 3.526 50 30 HHEARN N#CCCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1 ZINC000095953604 568668593 /nfs/dbraw/zinc/66/85/93/568668593.db2.gz JGZGQUBEHBRVRY-UHFFFAOYSA-N 0 0 415.540 3.633 50 30 HHEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)CN1CCOCC1 ZINC000095984524 568675967 /nfs/dbraw/zinc/67/59/67/568675967.db2.gz MSLKGDOZSCEEAD-OAHLLOKOSA-N 0 0 408.955 3.509 50 30 HHEARN Cn1nc(C(F)(F)F)c(CON=C(N)c2cc(Br)cs2)c1Cl ZINC000096011640 568684353 /nfs/dbraw/zinc/68/43/53/568684353.db2.gz ZWERAYPOSQSWME-UHFFFAOYSA-N 0 0 417.638 3.753 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3ccc(O)cc3)C2)cc1 ZINC000012389297 568691197 /nfs/dbraw/zinc/69/11/97/568691197.db2.gz ABLXFKFCSRJBFC-VLIAUNLRSA-N 0 0 404.426 3.763 50 30 HHEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)ccc1O ZINC000012391447 568695967 /nfs/dbraw/zinc/69/59/67/568695967.db2.gz DHBBBXWBGMLJPZ-BBATYDOGSA-N 0 0 410.455 3.825 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)cc1OC ZINC000096133865 568701797 /nfs/dbraw/zinc/70/17/97/568701797.db2.gz ASYSJDSZRLARJE-WXFJXSOESA-N 0 0 409.482 3.564 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CCCC2=N3)cc1OC ZINC000096279691 568717849 /nfs/dbraw/zinc/71/78/49/568717849.db2.gz UYOQSAHAAFUZFL-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN C=CCNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N ZINC000012421336 568721033 /nfs/dbraw/zinc/72/10/33/568721033.db2.gz CLKOQOXRVBXDKN-UHFFFAOYSA-N 0 0 408.483 3.632 50 30 HHEARN N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2ccc(Br)cc2)CC1 ZINC000096305409 568723384 /nfs/dbraw/zinc/72/33/84/568723384.db2.gz RBYOJLZZEKMWKO-UHFFFAOYSA-N 0 0 413.275 3.891 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(F)cc1 ZINC000000868611 568725103 /nfs/dbraw/zinc/72/51/03/568725103.db2.gz VNZSCGWLXNXNMI-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN Cc1ccc(S(=O)(=O)O[C@H](C)C[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003137000 568727638 /nfs/dbraw/zinc/72/76/38/568727638.db2.gz OAASSCSSQCHGPQ-IAGOWNOFSA-N 0 0 412.529 3.581 50 30 HHEARN CCN([C@H](C)c1cccnc1)S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000241465972 568731178 /nfs/dbraw/zinc/73/11/78/568731178.db2.gz NTOZWDVGWIRXML-LLVKDONJSA-N 0 0 412.284 3.627 50 30 HHEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000950978 568757091 /nfs/dbraw/zinc/75/70/91/568757091.db2.gz GTKZNCBPIJJZNN-QFIPXVFZSA-N 0 0 402.454 3.888 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001071162 568765582 /nfs/dbraw/zinc/76/55/82/568765582.db2.gz NGIHSBYFGWEWRI-AZUAARDMSA-N 0 0 422.437 3.661 50 30 HHEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1 ZINC000001074420 568767040 /nfs/dbraw/zinc/76/70/40/568767040.db2.gz ZDLFYYFNVPLEMQ-FQEVSTJZSA-N 0 0 416.403 3.955 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000001092973 568769077 /nfs/dbraw/zinc/76/90/77/568769077.db2.gz TXIYWLPFZMIPQM-PGAZUGQPSA-N 0 0 418.452 3.698 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000001092970 568769131 /nfs/dbraw/zinc/76/91/31/568769131.db2.gz TXIYWLPFZMIPQM-ZCOIRKDISA-N 0 0 418.452 3.698 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)o3)sc2C1 ZINC000002507065 568776818 /nfs/dbraw/zinc/77/68/18/568776818.db2.gz JEPWUTQDTSMBLU-NSHDSACASA-N 0 0 411.512 3.920 50 30 HHEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(CCc2ccncc2)CC1 ZINC000028405518 568784757 /nfs/dbraw/zinc/78/47/57/568784757.db2.gz ZXFNYICHGIVFHF-UHFFFAOYSA-N 0 0 423.904 3.538 50 30 HHEARN N#Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3Br)n2)cc1 ZINC000002634169 568791511 /nfs/dbraw/zinc/79/15/11/568791511.db2.gz RBWXCINWWSRWGS-UHFFFAOYSA-N 0 0 414.288 3.837 50 30 HHEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN3CCCCC3)C2=O)c1C ZINC000002923682 568817131 /nfs/dbraw/zinc/81/71/31/568817131.db2.gz RWWSGANUWJIEEP-DAFNUICNSA-N 0 0 421.570 3.784 50 30 HHEARN COc1cc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000005860953 568826290 /nfs/dbraw/zinc/82/62/90/568826290.db2.gz RQXJAROMCZJPSX-INIZCTEOSA-N 0 0 413.499 3.549 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005923790 568829765 /nfs/dbraw/zinc/82/97/65/568829765.db2.gz UPZUXTKMTUWXTE-QGZVFWFLSA-N 0 0 410.543 3.903 50 30 HHEARN CCOc1cc(/C=N/NC(N)=S)ccc1OCCOc1cc(C)cc(CC)c1 ZINC000005954338 568832184 /nfs/dbraw/zinc/83/21/84/568832184.db2.gz RRGMXCQRYWAFNG-OEAKJJBVSA-N 0 0 401.532 3.581 50 30 HHEARN COC(=O)c1c(-c2ccccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F ZINC000003047632 568849212 /nfs/dbraw/zinc/84/92/12/568849212.db2.gz HUUVORWUZRVKHN-NTMALXAHSA-N 0 0 402.756 3.816 50 30 HHEARN C=CCn1c(SCC(=O)NCc2cccs2)nc2sc(C)c(C)c2c1=O ZINC000003245935 568867019 /nfs/dbraw/zinc/86/70/19/568867019.db2.gz QSCPLUMZUKETPW-UHFFFAOYSA-N 0 0 405.570 3.731 50 30 HHEARN CN(CCC#N)C(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl ZINC000003265777 568869811 /nfs/dbraw/zinc/86/98/11/568869811.db2.gz MURWZIJVYJPDOZ-UHFFFAOYSA-N 0 0 412.298 3.780 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)CCC(=O)c2cccs2)sc2c1CCCC2 ZINC000003297307 568875406 /nfs/dbraw/zinc/87/54/06/568875406.db2.gz HFSRKQIIOIFBLN-UHFFFAOYSA-N 0 0 402.497 3.705 50 30 HHEARN COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000003360927 568888085 /nfs/dbraw/zinc/88/80/85/568888085.db2.gz AVMYYLRGBAKZGJ-CQSZACIVSA-N 0 0 412.511 3.868 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000005445630 568907020 /nfs/dbraw/zinc/90/70/20/568907020.db2.gz IZMFDIPOWBCTNV-NRFANRHFSA-N 0 0 416.433 3.574 50 30 HHEARN C=C(C)CN1c2ccccc2[C@@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000001320647 568914335 /nfs/dbraw/zinc/91/43/35/568914335.db2.gz VPFTUPRXDKIQOA-FQEVSTJZSA-N 0 0 400.272 3.832 50 30 HHEARN Cc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000058344163 568912892 /nfs/dbraw/zinc/91/28/92/568912892.db2.gz ZDRVNRBIPNUUJA-CQSZACIVSA-N 0 0 415.471 3.988 50 30 HHEARN N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000003536600 568913588 /nfs/dbraw/zinc/91/35/88/568913588.db2.gz RNFSTTRPBDFZKH-UHFFFAOYSA-N 0 0 418.902 3.743 50 30 HHEARN C=CCNC(=O)CSc1nnc(-c2ccc(OCC)cc2)n1-c1ccccc1F ZINC000003551153 568914988 /nfs/dbraw/zinc/91/49/88/568914988.db2.gz WLKAGHORFPVABN-UHFFFAOYSA-N 0 0 412.490 3.866 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCC)cc4)c(=O)n3n2)cc1 ZINC000003649320 568922443 /nfs/dbraw/zinc/92/24/43/568922443.db2.gz JGRIUHOMFNKFEF-HMMYKYKNSA-N 0 0 419.506 3.719 50 30 HHEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCc1nnnn1C1CC1 ZINC000012737259 568925230 /nfs/dbraw/zinc/92/52/30/568925230.db2.gz ZMSFWGKLFCTDGQ-UHFFFAOYSA-N 0 0 422.539 3.925 50 30 HHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000004008728 568933235 /nfs/dbraw/zinc/93/32/35/568933235.db2.gz WYPURTSDVYYXOB-JOCHJYFZSA-N 0 0 414.465 3.896 50 30 HHEARN COc1cccc(-n2cc(CNC(=O)CC3=C(c4ccccc4)CCC3=O)cn2)c1 ZINC000670456172 568935763 /nfs/dbraw/zinc/93/57/63/568935763.db2.gz DTYGOLBHFYIJAX-UHFFFAOYSA-N 0 0 401.466 3.704 50 30 HHEARN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1)c1ccccc1[N+](=O)[O-] ZINC000004082098 568939159 /nfs/dbraw/zinc/93/91/59/568939159.db2.gz QPOPEBINNNAKIW-SRZZPIQSSA-N 0 0 407.342 3.563 50 30 HHEARN O=[N+]([O-])c1ccccc1C=NN=c1nc(Nc2ccccc2)[nH]c(N2CCCCC2)n1 ZINC000004119062 568944488 /nfs/dbraw/zinc/94/44/88/568944488.db2.gz VTZBIEXSYUWCMB-PXLXIMEGSA-N 0 0 418.461 3.960 50 30 HHEARN C#CCOc1ccc(CCNC(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cc1 ZINC000084213319 568944730 /nfs/dbraw/zinc/94/47/30/568944730.db2.gz PTBWHARNPXXWKV-UHFFFAOYSA-N 0 0 405.498 3.607 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000004248573 568953804 /nfs/dbraw/zinc/95/38/04/568953804.db2.gz RXQDKAMSLMUGBJ-DGSRBQDKSA-N 0 0 416.433 3.861 50 30 HHEARN C=CCN1C=C(OC(=O)c2ccc(Br)cc2)c2ccccc2S1(=O)=O ZINC000015669481 568961000 /nfs/dbraw/zinc/96/10/00/568961000.db2.gz KZYGAUFDHSVVKQ-UHFFFAOYSA-N 0 0 420.284 3.795 50 30 HHEARN COc1cc(CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OC(F)F ZINC000007976664 568962983 /nfs/dbraw/zinc/96/29/83/568962983.db2.gz FAVXKCCUPHLPRT-UHFFFAOYSA-N 0 0 409.820 3.892 50 30 HHEARN C=CCn1c(SCC(=O)Nc2c(C)nn(CC)c2C)nnc1-c1ccc(F)cc1 ZINC000004985755 568964551 /nfs/dbraw/zinc/96/45/51/568964551.db2.gz RDCBTQKKHCOJPZ-UHFFFAOYSA-N 0 0 414.510 3.834 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N2 ZINC000007738632 568969336 /nfs/dbraw/zinc/96/93/36/568969336.db2.gz POGQSRWNUYAHCY-AWEZNQCLSA-N 0 0 403.891 3.706 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccc(C)c1 ZINC000007990945 568976190 /nfs/dbraw/zinc/97/61/90/568976190.db2.gz HLRUMFYHLHJUPN-QGZVFWFLSA-N 0 0 409.511 3.917 50 30 HHEARN N#C[C@H](C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1 ZINC000008166239 568979740 /nfs/dbraw/zinc/97/97/40/568979740.db2.gz DNKWVGAACVBPHK-FQEVSTJZSA-N 0 0 417.490 3.713 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@@H]2C)c1C#N ZINC000008325485 568991588 /nfs/dbraw/zinc/99/15/88/568991588.db2.gz BAACHMRUPFCKMX-IRXDYDNUSA-N 0 0 412.559 3.775 50 30 HHEARN CC#CCN(Cc1ccco1)Cc1cnc(S(=O)(=O)CC2CCC2)n1CCCC ZINC000011819593 568992479 /nfs/dbraw/zinc/99/24/79/568992479.db2.gz QZROQJSULNXWCC-UHFFFAOYSA-N 0 0 417.575 3.876 50 30 HHEARN CC(=CC(=O)C(F)(F)F)Nc1ccccc1C(=O)N1NC(C)=C[C@]1(O)C(F)(F)F ZINC000006077374 568993041 /nfs/dbraw/zinc/99/30/41/568993041.db2.gz CCYUKMGLRJJCFX-HEWZJLJBSA-N 0 0 423.313 3.606 50 30 HHEARN C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1 ZINC000012205105 568993605 /nfs/dbraw/zinc/99/36/05/568993605.db2.gz DMYJBYHNAUCCQL-OAQYLSRUSA-N 0 0 410.558 3.990 50 30 HHEARN C=CCOc1cccc(C(=O)N2CCC(C[C@H]3CCCCO3)(C(=O)OCC)CC2)c1 ZINC000012201043 568993877 /nfs/dbraw/zinc/99/38/77/568993877.db2.gz TZWBOOCJFCJRFG-OAQYLSRUSA-N 0 0 415.530 3.996 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1nnc(Cc2cc(OC)ccc2OC)o1 ZINC000012701908 568995869 /nfs/dbraw/zinc/99/58/69/568995869.db2.gz JQZVTDHOIGWMKB-SJLPKXTDSA-N 0 0 411.502 3.732 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@H](C)c1cccc(Cl)c1 ZINC000012788021 568996175 /nfs/dbraw/zinc/99/61/75/568996175.db2.gz OIGDFOIBCUOZNC-IQMFZBJNSA-N 0 0 423.900 3.682 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O ZINC000013880737 569000996 /nfs/dbraw/zinc/00/09/96/569000996.db2.gz ZTQKOALRFIRVQG-CPNJWEJPSA-N 0 0 406.463 3.682 50 30 HHEARN C#CCN1CCN(c2ncnc3scc(-c4ccc(Br)cc4)c32)CC1 ZINC000014249110 569002358 /nfs/dbraw/zinc/00/23/58/569002358.db2.gz PHZKEZDZVNOYOC-UHFFFAOYSA-N 0 0 413.344 3.876 50 30 HHEARN C=CCn1c(CNC(=O)c2ccc(COC)o2)nnc1SCc1cccc(C)c1 ZINC000015008705 569004038 /nfs/dbraw/zinc/00/40/38/569004038.db2.gz OOGKZMDCVZNVLB-UHFFFAOYSA-N 0 0 412.515 3.734 50 30 HHEARN C=CCN(c1ccc(C(=O)Nc2ccc(Br)cc2)cc1)S(C)(=O)=O ZINC000000667702 569005967 /nfs/dbraw/zinc/00/59/67/569005967.db2.gz PMTODNYORQKWCJ-UHFFFAOYSA-N 0 0 409.305 3.653 50 30 HHEARN C=CCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1cccc(Br)c1 ZINC000002117550 569006973 /nfs/dbraw/zinc/00/69/73/569006973.db2.gz GWKWKXHALQFPIK-PDGQHHTCSA-N 0 0 415.287 3.531 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)cc1 ZINC000002172165 569007049 /nfs/dbraw/zinc/00/70/49/569007049.db2.gz DIPYKYCJHOHRCQ-SJLPKXTDSA-N 0 0 400.500 3.853 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cnccn1 ZINC000002389669 569007200 /nfs/dbraw/zinc/00/72/00/569007200.db2.gz NLKQRIRRDJDJIY-UHFFFAOYSA-N 0 0 400.895 3.614 50 30 HHEARN C=CCn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccccc1OC ZINC000006147858 569014779 /nfs/dbraw/zinc/01/47/79/569014779.db2.gz PSOLLUDSBIMGJX-UHFFFAOYSA-N 0 0 400.548 3.928 50 30 HHEARN O=[S@]1OC[C@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl ZINC000103600799 569016867 /nfs/dbraw/zinc/01/68/67/569016867.db2.gz RDYMFSUJUZBWLH-BEJSPLBDSA-N 0 0 406.929 3.690 50 30 HHEARN O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019781561 569018437 /nfs/dbraw/zinc/01/84/37/569018437.db2.gz AFLXQMZVRYCHCZ-UHFFFAOYSA-N 0 0 424.500 3.773 50 30 HHEARN Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000012894672 569020177 /nfs/dbraw/zinc/02/01/77/569020177.db2.gz RMGANKNLCWTDRK-UHFFFAOYSA-N 0 0 402.523 3.948 50 30 HHEARN C=CCNc1nc(-c2ccccc2)c([C@]2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)s1 ZINC000006293472 569037975 /nfs/dbraw/zinc/03/79/75/569037975.db2.gz XXQLZYKPZZDHMQ-FQEVSTJZSA-N 0 0 408.439 3.504 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1 ZINC000006303727 569038656 /nfs/dbraw/zinc/03/86/56/569038656.db2.gz USEJABQTHKGPBZ-UHFFFAOYSA-N 0 0 413.524 3.911 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 ZINC000012970072 569039710 /nfs/dbraw/zinc/03/97/10/569039710.db2.gz PITXUKIYEGHTCE-FQEVSTJZSA-N 0 0 405.406 3.772 50 30 HHEARN C=CCOc1c(Br)cc(C=C2SC(=S)NC2=O)cc1OCC ZINC000016406721 569041249 /nfs/dbraw/zinc/04/12/49/569041249.db2.gz HSXUUPMMAIJJFU-WQLSENKSSA-N 0 0 400.319 3.901 50 30 HHEARN N#Cc1ccsc1NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl ZINC000026602991 569041847 /nfs/dbraw/zinc/04/18/47/569041847.db2.gz OWURTXMACKYUCK-HNNXBMFYSA-N 0 0 423.325 3.968 50 30 HHEARN CCOC(=O)c1ccn(CSc2nc(C(F)(F)F)c3c(c2C#N)CCCC3)n1 ZINC000006392731 569046487 /nfs/dbraw/zinc/04/64/87/569046487.db2.gz WRJTUAGDCHSYAX-UHFFFAOYSA-N 0 0 410.421 3.974 50 30 HHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000239284794 569054105 /nfs/dbraw/zinc/05/41/05/569054105.db2.gz CBALFVVIWBBBOK-QUCCMNQESA-N 0 0 413.525 3.832 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006553729 569065473 /nfs/dbraw/zinc/06/54/73/569065473.db2.gz YQXBUCFOYKTONZ-PZJWPPBQSA-N 0 0 407.466 3.761 50 30 HHEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000004372573 569071241 /nfs/dbraw/zinc/07/12/41/569071241.db2.gz FPCFOVBQTZBUSN-HZHRSRAPSA-N 0 0 410.495 3.895 50 30 HHEARN Cc1cc(Br)c(OCC(=O)NC2(C#N)CCCC2)c(Br)c1 ZINC000006654588 569082843 /nfs/dbraw/zinc/08/28/43/569082843.db2.gz YXHLBUKPMMUDDT-UHFFFAOYSA-N 0 0 416.113 3.851 50 30 HHEARN C=CCN(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1c(C)c(C)cc(C)c1C ZINC000006788184 569122289 /nfs/dbraw/zinc/12/22/89/569122289.db2.gz GNWASZBAIWDAAT-UHFFFAOYSA-N 0 0 400.544 3.760 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1 ZINC000064929976 569123993 /nfs/dbraw/zinc/12/39/93/569123993.db2.gz NFMIFNPGAIEAKD-QGZVFWFLSA-N 0 0 421.457 3.778 50 30 HHEARN CN1C(=O)[C@](C)(CC=O)C=C2c3cccc4c3[C@H](CN4C(=O)c3ccccc3)C[C@H]21 ZINC000138542503 569127240 /nfs/dbraw/zinc/12/72/40/569127240.db2.gz YARYGQYMBLIBQV-SMTRDTIPSA-N 0 0 400.478 3.654 50 30 HHEARN Cn1c2cn(-c3cccc(C#N)c3)c(-c3ccc(C(C)(C)C)cc3)c2c(=O)n(C)c1=O ZINC000006804413 569131373 /nfs/dbraw/zinc/13/13/73/569131373.db2.gz VTFHKMZXEGPKIL-UHFFFAOYSA-N 0 0 412.493 3.864 50 30 HHEARN COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 ZINC000036408693 569175062 /nfs/dbraw/zinc/17/50/62/569175062.db2.gz GPBIZKHIOUUCBX-INIZCTEOSA-N 0 0 424.570 3.514 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1cc(NC(C)=O)ccc1OC ZINC000007098378 569219715 /nfs/dbraw/zinc/21/97/15/569219715.db2.gz VHLLJPIBHFHJPH-UHFFFAOYSA-N 0 0 410.499 3.920 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000007338338 569234044 /nfs/dbraw/zinc/23/40/44/569234044.db2.gz XEOVYYIGUHYZRG-UHFFFAOYSA-N 0 0 402.454 3.572 50 30 HHEARN N#Cc1ccc(OCCON=C(N)c2ccc(Cn3cnc4ccccc43)cc2)cc1 ZINC000065564094 569234224 /nfs/dbraw/zinc/23/42/24/569234224.db2.gz KDZLRNCIMPOHFC-UHFFFAOYSA-N 0 0 411.465 3.672 50 30 HHEARN COc1ccc(NC(=O)CCCOc2ccc(C#N)cc2OC)c(C(F)(F)F)n1 ZINC000170600372 569242997 /nfs/dbraw/zinc/24/29/97/569242997.db2.gz RAJAAUIQJCMXDW-UHFFFAOYSA-N 0 0 409.364 3.787 50 30 HHEARN Cc1nc(C#N)c(N2CCC(C(=O)Nc3ccc(NC(=O)c4ccco4)cc3)CC2)o1 ZINC000170607618 569244621 /nfs/dbraw/zinc/24/46/21/569244621.db2.gz PMZXTGOLGVQWKO-UHFFFAOYSA-N 0 0 419.441 3.555 50 30 HHEARN N#Cc1cnn(-c2ccc(C(=O)N3CCSC[C@@H]3c3ccc(Cl)cc3)cc2)c1N ZINC000170629159 569250789 /nfs/dbraw/zinc/25/07/89/569250789.db2.gz MYKGEFDJDYICGZ-LJQANCHMSA-N 0 0 423.929 3.910 50 30 HHEARN CNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1ccc(C)c(C)c1 ZINC000004589671 569255572 /nfs/dbraw/zinc/25/55/72/569255572.db2.gz SVAMPLGYAFEQKX-OEAKJJBVSA-N 0 0 401.532 3.588 50 30 HHEARN O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000089787717 569264369 /nfs/dbraw/zinc/26/43/69/569264369.db2.gz ITRCUOSUOFMJGK-ZEQRLZLVSA-N 0 0 407.485 3.746 50 30 HHEARN O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000089787715 569264435 /nfs/dbraw/zinc/26/44/35/569264435.db2.gz ITRCUOSUOFMJGK-BJKOFHAPSA-N 0 0 407.485 3.746 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c3ccccc3[nH]c2c1=O ZINC000016954075 569268479 /nfs/dbraw/zinc/26/84/79/569268479.db2.gz KKIJDVUXILLZTH-UHFFFAOYSA-N 0 0 420.494 3.803 50 30 HHEARN Cc1ccc(-n2cc(C(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)nn2)cc1 ZINC000097296121 569279606 /nfs/dbraw/zinc/27/96/06/569279606.db2.gz AHHXDTCCGLFJCP-UHFFFAOYSA-N 0 0 400.467 3.747 50 30 HHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1 ZINC000006381515 569279869 /nfs/dbraw/zinc/27/98/69/569279869.db2.gz XXVOOXVVCXBTCK-FQEVSTJZSA-N 0 0 411.429 3.615 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)cc(Br)c1O ZINC000002387603 569282747 /nfs/dbraw/zinc/28/27/47/569282747.db2.gz YZROHNWJBUSBGB-UFWORHAWSA-N 0 0 423.267 3.732 50 30 HHEARN C=CCOC(=O)COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1C ZINC000002125945 569286206 /nfs/dbraw/zinc/28/62/06/569286206.db2.gz CKLAWPVPSUTUOT-UHFFFAOYSA-N 0 0 418.401 3.983 50 30 HHEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3cccc(Cl)c3)S2)cc1 ZINC000252595533 569296324 /nfs/dbraw/zinc/29/63/24/569296324.db2.gz CBUFNIQISVZYKC-MRXNPFEDSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C ZINC000007654999 569299273 /nfs/dbraw/zinc/29/92/73/569299273.db2.gz MQXSNVJFVBRQIT-IBGZPJMESA-N 0 0 407.829 3.654 50 30 HHEARN COc1ccc([C@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c(OC)c1 ZINC000007739455 569305344 /nfs/dbraw/zinc/30/53/44/569305344.db2.gz KFFMQDFAGFGJDM-GOSISDBHSA-N 0 0 411.527 3.901 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc(C)cc1 ZINC000252626875 569310706 /nfs/dbraw/zinc/31/07/06/569310706.db2.gz RHLOGLCHSMRFDX-QGZVFWFLSA-N 0 0 412.471 3.883 50 30 HHEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C(=Nc2cccc(Cl)c2)S1 ZINC000252638082 569317481 /nfs/dbraw/zinc/31/74/81/569317481.db2.gz XZEIAKSFKPOQIQ-QGZVFWFLSA-N 0 0 401.919 3.650 50 30 HHEARN COc1ccc([C@@H]2C=C(c3ccccc3)N=C3NC(NC(=O)c4ccco4)=NN32)cc1 ZINC000002251685 569324082 /nfs/dbraw/zinc/32/40/82/569324082.db2.gz JXIOLNGDGKNRDE-IBGZPJMESA-N 0 0 413.437 3.921 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000071770093 569359023 /nfs/dbraw/zinc/35/90/23/569359023.db2.gz BGVRILOUXVWXFN-OJTOHBSBSA-N 0 0 416.558 3.874 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@@]4(C)C3=CC[C@]21C ZINC000071769799 569359105 /nfs/dbraw/zinc/35/91/05/569359105.db2.gz UAVIQRCLRCDYPF-JMLDRZICSA-N 0 0 400.515 3.548 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C2=O)cc1O ZINC000253401006 569365520 /nfs/dbraw/zinc/36/55/20/569365520.db2.gz FHZXATUUDNOSEN-IWEBCOIVSA-N 0 0 415.401 3.853 50 30 biogenic HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cc(=O)[nH]c2ccccc21 ZINC000017821615 569366083 /nfs/dbraw/zinc/36/60/83/569366083.db2.gz RICMNHLWWWEPFX-MTJSOVHGSA-N 0 0 402.450 3.566 50 30 HHEARN N#Cc1c(N)n(CCNC(=O)Nc2cccc(Cl)c2)c2nc3ccccc3nc12 ZINC000002310490 569373325 /nfs/dbraw/zinc/37/33/25/569373325.db2.gz RIGYWJBPBXLMAR-UHFFFAOYSA-N 0 0 405.849 3.513 50 30 HHEARN O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000002359903 569385568 /nfs/dbraw/zinc/38/55/68/569385568.db2.gz MMOLXPKPKULZLN-OEAKJJBVSA-N 0 0 400.394 3.766 50 30 HHEARN COc1ccc(-c2nc(C#N)c(NC[C@H](c3cccs3)N3CCOCC3)o2)cc1 ZINC000027794227 569395251 /nfs/dbraw/zinc/39/52/51/569395251.db2.gz FYKOSDHLWTZPRN-GOSISDBHSA-N 0 0 410.499 3.769 50 30 HHEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(C)c2)c1=O ZINC000002405713 569396122 /nfs/dbraw/zinc/39/61/22/569396122.db2.gz LIVDZRNIVJXGKV-AFUMVMLFSA-N 0 0 408.465 3.979 50 30 HHEARN CCc1c2c(N)c(C(=O)Nc3ccc(Br)cc3)sc2nc(N)c1C#N ZINC000013018468 569407388 /nfs/dbraw/zinc/40/73/88/569407388.db2.gz XGXZHZHULLHQCW-UHFFFAOYSA-N 0 0 416.304 3.910 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1ccc(F)cc1 ZINC000019805309 569430355 /nfs/dbraw/zinc/43/03/55/569430355.db2.gz BFBWGEYRAUDVHD-UHFFFAOYSA-N 0 0 417.469 3.622 50 30 HHEARN CCOC(=O)N1CCN(c2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)CC1 ZINC000019820568 569430772 /nfs/dbraw/zinc/43/07/72/569430772.db2.gz MEVVAZSBIVXKPR-UHFFFAOYSA-N 0 0 417.922 3.669 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccncc1 ZINC000008470998 571053186 /nfs/dbraw/zinc/05/31/86/571053186.db2.gz UPJDGXUVROFIBO-UHFFFAOYSA-N 0 0 408.483 3.662 50 30 HHEARN CC(C)c1ccc(-c2cc3c4nn(Cc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1 ZINC000067260572 571059602 /nfs/dbraw/zinc/05/96/02/571059602.db2.gz YSXAAAZFFPRBAY-UHFFFAOYSA-N 0 0 408.465 3.854 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000008692796 571102204 /nfs/dbraw/zinc/10/22/04/571102204.db2.gz VLSINZIVCYNFRO-HXUWFJFHSA-N 0 0 412.540 3.798 50 30 HHEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1C ZINC000039404152 571132110 /nfs/dbraw/zinc/13/21/10/571132110.db2.gz JHTSUOAOMANTBX-UHFFFAOYSA-N 0 0 420.469 3.704 50 30 HHEARN Cc1cnc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3C(F)(F)F)s2)cn1 ZINC000040110798 571168930 /nfs/dbraw/zinc/16/89/30/571168930.db2.gz DQULUZGBUHJVAJ-UHFFFAOYSA-N 0 0 403.389 3.975 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(F)cc3)C2)cc1OC ZINC000008970161 571194940 /nfs/dbraw/zinc/19/49/40/571194940.db2.gz HDWHUKHLXXLNLN-NYHFZMIOSA-N 0 0 420.444 3.850 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000009009150 571210073 /nfs/dbraw/zinc/21/00/73/571210073.db2.gz FWFIZCMIRXFTJA-VBKZILBWSA-N 0 0 411.454 3.526 50 30 HHEARN C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000069416949 571227802 /nfs/dbraw/zinc/22/78/02/571227802.db2.gz CVDRGRQHAGHKLF-PBHICJAKSA-N 0 0 422.554 3.695 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419989 571256882 /nfs/dbraw/zinc/25/68/82/571256882.db2.gz HWRLUAOOVCCYMP-NMQZXRHPSA-N 0 0 424.588 3.513 50 30 HHEARN C=CCc1ccc(OCC(=O)N2CCC(C(=O)c3ccc(OC)cc3)CC2)c(OC)c1 ZINC000009984291 571293606 /nfs/dbraw/zinc/29/36/06/571293606.db2.gz SIFDWQIXSMGHNZ-UHFFFAOYSA-N 0 0 423.509 3.933 50 30 HHEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1cccc(C)c1)C(=O)C(C)C ZINC000036049573 571304456 /nfs/dbraw/zinc/30/44/56/571304456.db2.gz NPTMGLHWBOJHFC-UHFFFAOYSA-N 0 0 416.525 4.457 50 30 HHEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCCc2ccccc21 ZINC000005591605 960750091 /nfs/dbraw/zinc/75/00/91/960750091.db2.gz BNQXIIYAEHDUAK-UHFFFAOYSA-N 0 0 416.503 3.778 50 30 HHEARN CC1(C)Cc2cccc(OCC(=O)N3CCS/C3=N\CCc3ccccc3)c2O1 ZINC000005959598 960803356 /nfs/dbraw/zinc/80/33/56/960803356.db2.gz KAYVTKYTHFAQSL-GYHWCHFESA-N 0 0 410.539 3.953 50 30 HHEARN O=c1c2ccccc2nc2c3ccccc3c(N/N=C/c3ccc([N+](=O)[O-])cc3)nn12 ZINC000006995511 960973249 /nfs/dbraw/zinc/97/32/49/960973249.db2.gz GWXKMDZRAOXGCH-YDZHTSKRSA-N 0 0 410.393 3.750 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)Nc2cc(C)n3nc(C(F)(F)F)nc3n2)cc1 ZINC000009883518 961703021 /nfs/dbraw/zinc/70/30/21/961703021.db2.gz QRUBHDPIMBIFMD-RMKNXTFCSA-N 0 0 403.364 3.668 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 ZINC000011016342 961985112 /nfs/dbraw/zinc/98/51/12/961985112.db2.gz HSHZLJFXBCQZAV-WUFITARHSA-N 0 0 420.893 3.501 50 30 HHEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c(F)ccc(F)c3F)CC2)C1=O ZINC000011999120 962220942 /nfs/dbraw/zinc/22/09/42/962220942.db2.gz QDQBZHHDCUAPEX-OAQYLSRUSA-N 0 0 409.452 3.593 50 30 HHEARN CCN1C(=O)/C(=C\c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013150260 962369175 /nfs/dbraw/zinc/36/91/75/962369175.db2.gz RSFBCEDIGLWNTP-ZIGJTDFESA-N 0 0 423.519 3.916 50 30 HHEARN O=C(C=Cc1ccccc1F)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000097985829 969181933 /nfs/dbraw/zinc/18/19/33/969181933.db2.gz CSKBBKLWTCRRAV-SEYXRHQNSA-N 0 0 415.490 3.728 50 30 HHEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000097993431 969182749 /nfs/dbraw/zinc/18/27/49/969182749.db2.gz ORCSTYDBMMJHBE-WCIBSUBMSA-N 0 0 414.483 3.912 50 30 HHEARN Cc1cccc(NC(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c1 ZINC000103104807 969199737 /nfs/dbraw/zinc/19/97/37/969199737.db2.gz YDGRLSBBDAVEMQ-KTKRTIGZSA-N 0 0 406.360 3.848 50 30 HHEARN O=C1N/C(=N\N=Cc2ccc(O)cc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000254402238 970571764 /nfs/dbraw/zinc/57/17/64/970571764.db2.gz LOZYWJAVMAIMHU-OAHLLOKOSA-N 0 0 423.466 3.577 50 30 HHEARN O=S(=O)(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 ZINC000254419916 970571982 /nfs/dbraw/zinc/57/19/82/970571982.db2.gz NPDGVEHAZQNWPF-UHFFFAOYSA-N 0 0 420.469 3.991 50 30 HHEARN Cn1ccnc1Sc1ccc(CN=Nc2nncc3ccccc32)cc1[N+](=O)[O-] ZINC000254494724 970574247 /nfs/dbraw/zinc/57/42/47/970574247.db2.gz YXQVHABSVXRZLR-UHFFFAOYSA-N 0 0 405.443 3.869 50 30 HHEARN Cc1ccc(S(=O)(=O)NN=Cc2cn(-c3ccccc3)nc2-c2cccnc2)cc1 ZINC000254513036 970574284 /nfs/dbraw/zinc/57/42/84/970574284.db2.gz BIPBNWARVQERNZ-UHFFFAOYSA-N 0 0 417.494 3.555 50 30 HHEARN CCOC(=O)C(=NNc1ccccc1)SC(=NNc1ccccc1)C(=O)OCC ZINC000254629573 970576558 /nfs/dbraw/zinc/57/65/58/970576558.db2.gz HARBQTLKRUAPOM-UHFFFAOYSA-N 0 0 414.487 3.697 50 30 HHEARN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1N=Cc1ccc(OC(F)F)cc1 ZINC000254737473 970577856 /nfs/dbraw/zinc/57/78/56/970577856.db2.gz QHXGQELZDHRIQV-UHFFFAOYSA-N 0 0 411.320 3.980 50 30 HHEARN CCOc1ccc(O)c(C=Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000254741935 970578273 /nfs/dbraw/zinc/57/82/73/970578273.db2.gz RLIPGMFEVXPZJP-UHFFFAOYSA-N 0 0 418.515 3.725 50 30 HHEARN C[C@@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc32)C(=Nc2ccc(Cl)cc2)S1 ZINC000254767065 970579141 /nfs/dbraw/zinc/57/91/41/970579141.db2.gz SOMLGWMRAQGYHF-GFCCVEGCSA-N 0 0 412.902 3.852 50 30 HHEARN CCOc1ccc(S(=O)(=O)NN=C/C(Br)=C\c2ccccc2)cc1 ZINC000254792270 970579559 /nfs/dbraw/zinc/57/95/59/970579559.db2.gz ZCNZRYBYHKPKLL-ICPRKQRHSA-N 0 0 409.305 3.785 50 30 HHEARN CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 ZINC000002890998 132259263 /nfs/dbraw/zinc/25/92/63/132259263.db2.gz HZJDQLJHRLGQBQ-UHFFFAOYSA-N 0 0 414.868 3.662 50 30 HHEARN N#Cc1ccc(N2CCS(=NC(=O)Nc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000008648427 132331877 /nfs/dbraw/zinc/33/18/77/132331877.db2.gz VEJQTPDERRNKNT-UHFFFAOYSA-N 0 0 417.878 3.974 50 30 HHEARN C#CC(CC)(CC)NC(=O)COC(=O)c1cccnc1Nc1ccc(OCC)cc1 ZINC000012522801 518238679 /nfs/dbraw/zinc/23/86/79/518238679.db2.gz GGMGIIHFSUBQAW-UHFFFAOYSA-N 0 0 409.486 3.689 50 30 HHEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1 ZINC000012598871 518289858 /nfs/dbraw/zinc/28/98/58/518289858.db2.gz VSMLQLADTFEEDY-SFHVURJKSA-N 0 0 418.518 3.756 50 30 HHEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCCC4)cc3)c(=O)c2c1 ZINC000020731576 518617105 /nfs/dbraw/zinc/61/71/05/518617105.db2.gz ROWCRGREWKKRDK-UHFFFAOYSA-N 0 0 403.482 3.885 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)CC ZINC000036120248 518752385 /nfs/dbraw/zinc/75/23/85/518752385.db2.gz VFEMAGRDHSKDMO-HXUWFJFHSA-N 0 0 412.555 3.986 50 30 HHEARN C=CCN1C(=O)S/C(=C/c2ccc(OC)c(I)c2)C1=O ZINC000000982514 518841171 /nfs/dbraw/zinc/84/11/71/518841171.db2.gz YQCDERJGVNTLEL-XYOKQWHBSA-N 0 0 401.225 3.522 50 30 HHEARN C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCC(C)CC1 ZINC000035991782 518841667 /nfs/dbraw/zinc/84/16/67/518841667.db2.gz XMHBHKHLSOUXEB-OAQYLSRUSA-N 0 0 415.509 3.627 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O ZINC000033320894 518871014 /nfs/dbraw/zinc/87/10/14/518871014.db2.gz GYQDGLPUFPGBLF-PMACEKPBSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc2)CC1 ZINC000033274704 518884303 /nfs/dbraw/zinc/88/43/03/518884303.db2.gz RFBFGLDMOUUDLZ-UHFFFAOYSA-N 0 0 404.919 3.783 50 30 HHEARN C=CCNC(=O)[C@@H]1C[C@H](c2cccc(C)c2)CN(C(=O)Nc2cccc(OC)c2)C1 ZINC000034710895 518920871 /nfs/dbraw/zinc/92/08/71/518920871.db2.gz FTDPXIPMRXOONC-VQTJNVASSA-N 0 0 407.514 3.943 50 30 HHEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2 ZINC000037604727 518924747 /nfs/dbraw/zinc/92/47/47/518924747.db2.gz FZMDIQHBCPATIZ-MBSDFSHPSA-N 0 0 406.526 3.886 50 30 HHEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037605005 518924985 /nfs/dbraw/zinc/92/49/85/518924985.db2.gz YPVFUNGACNSPII-UUOWRZLLSA-N 0 0 418.537 3.949 50 30 HHEARN C=CCNC(=O)c1ccccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000036438388 518939549 /nfs/dbraw/zinc/93/95/49/518939549.db2.gz AWJDPCGNTIMOKV-UHFFFAOYSA-N 0 0 400.862 3.598 50 30 HHEARN C=CCNc1nc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cs1 ZINC000007813710 518962563 /nfs/dbraw/zinc/96/25/63/518962563.db2.gz QFOMLNCTASTADY-UHFFFAOYSA-N 0 0 421.544 3.505 50 30 HHEARN C=CCOc1ccc(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)cc1 ZINC000040066936 519028953 /nfs/dbraw/zinc/02/89/53/519028953.db2.gz HTIANTBNSDSUEJ-LJQANCHMSA-N 0 0 420.421 3.972 50 30 HHEARN C=CCOc1cccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4cnccn4)c3O2)c1 ZINC000012054783 519053592 /nfs/dbraw/zinc/05/35/92/519053592.db2.gz QQYURKLOOKBUNQ-IBGZPJMESA-N 0 0 405.429 3.581 50 30 HHEARN C=CCOc1ccccc1CN(C(=O)c1cnccn1)c1ccc2c(c1)OCCO2 ZINC000009336844 519067777 /nfs/dbraw/zinc/06/77/77/519067777.db2.gz FSZZAURWNZFKIQ-UHFFFAOYSA-N 0 0 403.438 3.660 50 30 HHEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1nccs1 ZINC000044085751 519149709 /nfs/dbraw/zinc/14/97/09/519149709.db2.gz ASYXNJIEEXIPRN-UHFFFAOYSA-N 0 0 401.473 3.832 50 30 HHEARN C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)Nc1cc(C)no1 ZINC000032885752 519186921 /nfs/dbraw/zinc/18/69/21/519186921.db2.gz SHOWINXRZJZVBJ-CYBMUJFWSA-N 0 0 417.466 3.598 50 30 HHEARN C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000023175116 519240238 /nfs/dbraw/zinc/24/02/38/519240238.db2.gz UZQBOCBBGUATMY-INIZCTEOSA-N 0 0 405.589 3.956 50 30 HHEARN C=CCn1c(S[C@H](CC)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1 ZINC000009427155 519259923 /nfs/dbraw/zinc/25/99/23/519259923.db2.gz DXBAFODETJLANG-QGZVFWFLSA-N 0 0 424.486 3.944 50 30 HHEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(C)=O)C2=O)C1=O ZINC000095670885 520051033 /nfs/dbraw/zinc/05/10/33/520051033.db2.gz XLKJISWIKKYOCF-MSUUIHNZSA-N 0 0 417.556 3.626 50 30 HHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(O)c2O)C1=O ZINC000036257824 520535779 /nfs/dbraw/zinc/53/57/79/520535779.db2.gz NJHOQRAUHGYYNV-LFIBNONCSA-N 0 0 413.451 3.650 50 30 HHEARN CN(C)N1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001429709 521938469 /nfs/dbraw/zinc/93/84/69/521938469.db2.gz XVDKCIXFWXDYJZ-HKUYNNGSSA-N 0 0 405.454 3.788 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C\c2cc(Br)cs2)cc1 ZINC000033474351 521973203 /nfs/dbraw/zinc/97/32/03/521973203.db2.gz GIBGZNKEJKPQSU-YVMONPNESA-N 0 0 400.319 3.657 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N(C)Cc3cc(C)on3)c2)c1 ZINC000048374647 522192400 /nfs/dbraw/zinc/19/24/00/522192400.db2.gz PHTLUFZDSGZDHP-UHFFFAOYSA-N 0 0 403.438 3.833 50 30 HHEARN CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)NC1(C#N)CCCCCC1 ZINC000031299280 522497827 /nfs/dbraw/zinc/49/78/27/522497827.db2.gz JLMISUAPZJYTDC-UHFFFAOYSA-N 0 0 411.333 3.596 50 30 HHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccc(C#N)c2)C1=O ZINC000036257588 522894728 /nfs/dbraw/zinc/89/47/28/522894728.db2.gz SPMGJRPYSYQHOK-VCHYOVAHSA-N 0 0 422.462 3.729 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1 ZINC000009009152 523283170 /nfs/dbraw/zinc/28/31/70/523283170.db2.gz FWFIZCMIRXFTJA-JLTOFOAXSA-N 0 0 411.454 3.526 50 30 HHEARN COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1ccccc1C ZINC000032573531 523459576 /nfs/dbraw/zinc/45/95/76/523459576.db2.gz DWDBZUGZAIZJNN-HAHDFKILSA-N 0 0 410.495 3.895 50 30 HHEARN COc1ccc(C(=O)/C=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(F)c1 ZINC000033787123 523543337 /nfs/dbraw/zinc/54/33/37/523543337.db2.gz NBEBPEHZULPFKL-CLTKARDFSA-N 0 0 414.418 3.918 50 30 HHEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000008991974 523552437 /nfs/dbraw/zinc/55/24/37/523552437.db2.gz HTLUKXJDAQFNOR-KHEAKSIKSA-N 0 0 416.813 3.763 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000017159553 523562211 /nfs/dbraw/zinc/56/22/11/523562211.db2.gz QQPMKLNAFKRXNU-UZLBHIALSA-N 0 0 411.429 3.592 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC ZINC000012385049 523669085 /nfs/dbraw/zinc/66/90/85/523669085.db2.gz JWJXLFHPQPNNPD-XOJPMGEXSA-N 0 0 422.481 3.935 50 30 HHEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)c1OC ZINC000018197647 524110580 /nfs/dbraw/zinc/11/05/80/524110580.db2.gz RCLXBMLTNAGKJS-HXPMCKFVSA-N 0 0 408.483 3.773 50 30 HHEARN Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(OCC#N)cc3)CCCC2)c1 ZINC000032857612 524185045 /nfs/dbraw/zinc/18/50/45/524185045.db2.gz RFVAVYYPHPKZFL-UHFFFAOYSA-N 0 0 412.511 3.931 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccccc1C)NCc1c(C)nn(C)c1C ZINC000032972676 524533988 /nfs/dbraw/zinc/53/39/88/524533988.db2.gz JFFMMLDUDOUURR-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN Cc1cc(C)nc(NC(=NC(=O)c2cccc(F)c2)NC2Cc3ccccc3C2)n1 ZINC000010493800 524578008 /nfs/dbraw/zinc/57/80/08/524578008.db2.gz GEIZMQNLWPEXFF-UHFFFAOYSA-N 0 0 403.461 3.598 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198606 525227365 /nfs/dbraw/zinc/22/73/65/525227365.db2.gz NEDMBSLMSXXVJF-HXUWFJFHSA-N 0 0 419.510 3.996 50 30 HHEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc(C)nc4ccccc43)CC2)cc1 ZINC000049590126 525284907 /nfs/dbraw/zinc/28/49/07/525284907.db2.gz KWCHQNACRSOMTL-QHCPKHFHSA-N 0 0 400.482 3.575 50 30 HHEARN COc1cccc(-n2c(C)cc(C(=O)[C@H](C#N)c3nnc4n3CCCCC4)c2C)c1 ZINC000054726839 525746167 /nfs/dbraw/zinc/74/61/67/525746167.db2.gz BSAZQKJQQFUTQI-FQEVSTJZSA-N 0 0 403.486 3.911 50 30 HHEARN C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C(C)(C)S(=O)(=O)C1CC1 ZINC000328590346 525935092 /nfs/dbraw/zinc/93/50/92/525935092.db2.gz PUXUJBYXDSFIIG-CYBMUJFWSA-N 0 0 404.488 3.791 50 30 HHEARN CCCN1CCCc2cc(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21 ZINC000011613011 534913556 /nfs/dbraw/zinc/91/35/56/534913556.db2.gz NAZVYVGEEBQJAK-UHFFFAOYSA-N 0 0 424.932 3.672 50 30 HHEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(C(=O)c3ccco3)CC1)CCCC2 ZINC000020573362 526531351 /nfs/dbraw/zinc/53/13/51/526531351.db2.gz WKWGPGBQLFJTLN-UHFFFAOYSA-N 0 0 402.454 3.647 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)s1 ZINC000102740410 526688220 /nfs/dbraw/zinc/68/82/20/526688220.db2.gz RVPWMNXABHBNCQ-IBOXJLQUSA-N 0 0 411.508 3.838 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccs1)c1cccc([N+](=O)[O-])c1 ZINC000100532118 526956184 /nfs/dbraw/zinc/95/61/84/526956184.db2.gz BXJMQFKWNMDIEH-GROYHEBESA-N 0 0 410.407 3.871 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(Cc1ccccn1)CO3 ZINC000020648771 527124328 /nfs/dbraw/zinc/12/43/28/527124328.db2.gz GUYWFXSXQPWLPS-YVNNLAQVSA-N 0 0 414.417 3.779 50 30 HHEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1cc(Cl)ccc1Cl ZINC000032575550 527203886 /nfs/dbraw/zinc/20/38/86/527203886.db2.gz CTZSHZHYZHAEQW-NKVSQWTQSA-N 0 0 413.261 3.835 50 30 HHEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000010232986 527428209 /nfs/dbraw/zinc/42/82/09/527428209.db2.gz RQFMNDXCYSVHAI-BHGWPJFGSA-N 0 0 416.466 3.633 50 30 HHEARN Cc1nn(CC(=N)NOC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1Br ZINC000017093492 527700834 /nfs/dbraw/zinc/70/08/34/527700834.db2.gz HBFLQBDPYWUJLE-UHFFFAOYSA-N 0 0 423.355 3.684 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000000853903 557101924 /nfs/dbraw/zinc/10/19/24/557101924.db2.gz OAQKPGQFEZQLPO-HXUWFJFHSA-N 0 0 407.466 3.878 50 30 HHEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000001009987 557141707 /nfs/dbraw/zinc/14/17/07/557141707.db2.gz MQKWBCOKEWSBDS-NRFANRHFSA-N 0 0 418.453 3.905 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1ccc(OC)cc1 ZINC000001032631 557147834 /nfs/dbraw/zinc/14/78/34/557147834.db2.gz MUTXGVSLSJZZFR-FQEVSTJZSA-N 0 0 421.497 3.862 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001032639 557147851 /nfs/dbraw/zinc/14/78/51/557147851.db2.gz FLMDQVQCXGUYGM-QKKBWIMNSA-N 0 0 407.422 3.543 50 30 HHEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O/N=C(\C)c2ccccc2O)cc1 ZINC000001048127 557157831 /nfs/dbraw/zinc/15/78/31/557157831.db2.gz GDKGQGODFNPXNY-CJLVFECKSA-N 0 0 418.515 3.784 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000001134961 557200655 /nfs/dbraw/zinc/20/06/55/557200655.db2.gz FFCUXHPVMCBGKC-CCMJGWDWSA-N 0 0 407.426 3.826 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002069369 557306663 /nfs/dbraw/zinc/30/66/63/557306663.db2.gz OLIIHJLDOYCMTD-NRFANRHFSA-N 0 0 409.482 3.945 50 30 HHEARN Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)c1 ZINC000002239836 557330262 /nfs/dbraw/zinc/33/02/62/557330262.db2.gz OIQBQCZDCUOTGJ-FQEVSTJZSA-N 0 0 406.511 3.885 50 30 HHEARN CCOc1cc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)ccc1O ZINC000002380000 557342350 /nfs/dbraw/zinc/34/23/50/557342350.db2.gz VBHPYEWLPPVQOT-VXLYETTFSA-N 0 0 419.304 3.983 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000004312557 557539521 /nfs/dbraw/zinc/53/95/21/557539521.db2.gz QDMQTSOGWUYXCQ-IBGZPJMESA-N 0 0 405.841 3.909 50 30 HHEARN N#CCCN(Cc1ccccc1)C(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000004325331 557541879 /nfs/dbraw/zinc/54/18/79/557541879.db2.gz OJCNWXNIRJSOSK-UHFFFAOYSA-N 0 0 417.435 3.654 50 30 HHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000004360031 557546561 /nfs/dbraw/zinc/54/65/61/557546561.db2.gz RQLFGIZWNMSOHD-IBGZPJMESA-N 0 0 401.422 3.871 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1OC ZINC000004502294 557560606 /nfs/dbraw/zinc/56/06/06/557560606.db2.gz FTSWNAADKVSIQY-QKKBWIMNSA-N 0 0 406.442 3.612 50 30 HHEARN CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O ZINC000004660143 557577399 /nfs/dbraw/zinc/57/73/99/557577399.db2.gz PDXQLZUYDARIDG-BOPFTXTBSA-N 0 0 400.431 3.659 50 30 HHEARN N=C(NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000004685172 557581053 /nfs/dbraw/zinc/58/10/53/557581053.db2.gz FSAAYBQFWLBVBV-UHFFFAOYSA-N 0 0 412.229 3.924 50 30 HHEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCC(C)C)cc1 ZINC000004715888 557586120 /nfs/dbraw/zinc/58/61/20/557586120.db2.gz AWNZONMWTSRBEJ-PUOVHNQUSA-N 0 0 404.488 3.529 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000004955330 557617038 /nfs/dbraw/zinc/61/70/38/557617038.db2.gz BVQNLWKTSKNIFK-OAQYLSRUSA-N 0 0 409.482 3.791 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1OC ZINC000004986669 557620877 /nfs/dbraw/zinc/62/08/77/557620877.db2.gz SCSVAMRECPYAAV-WBVHZDCISA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC ZINC000004987344 557621420 /nfs/dbraw/zinc/62/14/20/557621420.db2.gz LEELOHNCMSMVFA-WBVHZDCISA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1 ZINC000004987394 557621445 /nfs/dbraw/zinc/62/14/45/557621445.db2.gz IIWNREVGGZKXFU-QAPCUYQASA-N 0 0 407.466 3.717 50 30 HHEARN Cn1c(=O)c2c3c(sc2nc1N/N=C/c1ccc(Cl)cc1)COC(C)(C)C3 ZINC000005019400 557626521 /nfs/dbraw/zinc/62/65/21/557626521.db2.gz AHAZGKIPRKFOTJ-ZVBGSRNCSA-N 0 0 402.907 3.946 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccs2)cc1 ZINC000005408545 557651673 /nfs/dbraw/zinc/65/16/73/557651673.db2.gz FGSUAAQEBOFXEG-VQIMIIECSA-N 0 0 413.495 3.904 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000005408798 557651864 /nfs/dbraw/zinc/65/18/64/557651864.db2.gz JJRZFCVUYUPTLW-NRFANRHFSA-N 0 0 417.465 3.560 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)o2)cc1 ZINC000005565090 557662146 /nfs/dbraw/zinc/66/21/46/557662146.db2.gz BWXFMHYNIOPZMP-PXNSSMCTSA-N 0 0 411.454 3.744 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccccc3)ccc2O1 ZINC000006160634 557692199 /nfs/dbraw/zinc/69/21/99/557692199.db2.gz YTMUEDRHVNYOJV-MPHOGZCYSA-N 0 0 419.477 3.767 50 30 HHEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002361045 557698016 /nfs/dbraw/zinc/69/80/16/557698016.db2.gz UBAOWRWOWFNDCC-VULFUBBASA-N 0 0 407.437 3.696 50 30 HHEARN N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccccc1Cl ZINC000007001154 557733372 /nfs/dbraw/zinc/73/33/72/557733372.db2.gz GFPIOQNEPQWGIT-UHFFFAOYSA-N 0 0 418.074 3.998 50 30 HHEARN CC(=O)N[C@@H](CC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C)c1ccccc1 ZINC000008231833 557777006 /nfs/dbraw/zinc/77/70/06/557777006.db2.gz AYCICYKFNVNTBT-KUOTXRDYSA-N 0 0 420.509 3.678 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000008996671 557817992 /nfs/dbraw/zinc/81/79/92/557817992.db2.gz MANIPKBHCWHTLE-SFHVURJKSA-N 0 0 411.458 3.752 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009046417 557820574 /nfs/dbraw/zinc/82/05/74/557820574.db2.gz RIHAHKQKKFQYJM-SFHVURJKSA-N 0 0 421.434 3.830 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000009186729 557825451 /nfs/dbraw/zinc/82/54/51/557825451.db2.gz ZJPHJPUIOINLPZ-GOSISDBHSA-N 0 0 421.478 3.946 50 30 HHEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1 ZINC000009483225 557843993 /nfs/dbraw/zinc/84/39/93/557843993.db2.gz QDFVELFJDGPZPV-MRXNPFEDSA-N 0 0 404.514 3.662 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 ZINC000019762032 558276900 /nfs/dbraw/zinc/27/69/00/558276900.db2.gz INISUTIWWIZODB-CVDCTZTESA-N 0 0 418.493 3.633 50 30 HHEARN O=C(CN1CCCCCC1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 ZINC000019891660 558303173 /nfs/dbraw/zinc/30/31/73/558303173.db2.gz FBWVYANTSVZPKY-UHFFFAOYSA-N 0 0 422.576 3.545 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000020028959 558323357 /nfs/dbraw/zinc/32/33/57/558323357.db2.gz UJNPDSQLJPFCOY-LIXBPZJASA-N 0 0 417.889 3.516 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccco1 ZINC000020375127 558358849 /nfs/dbraw/zinc/35/88/49/558358849.db2.gz LETWJWVCPVBTPB-QMHKHESXSA-N 0 0 406.482 3.880 50 30 HHEARN COc1cc([C@H]2CC(=O)C3=C(CC(C)(C)CC3=O)C2(C#N)C#N)c([N+](=O)[O-])cc1OC ZINC000012384362 558393949 /nfs/dbraw/zinc/39/39/49/558393949.db2.gz HXMUVBOUZBLNPJ-CYBMUJFWSA-N 0 0 423.425 3.870 50 30 HHEARN Cn1c(=O)cc(NN=Cc2ccc(Br)c([N+](=O)[O-])c2)c2ccccc21 ZINC000004366475 558461922 /nfs/dbraw/zinc/46/19/22/558461922.db2.gz BHCZUCXLEKRTCK-VXLYETTFSA-N 0 0 401.220 3.655 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccs1 ZINC000013081029 558512402 /nfs/dbraw/zinc/51/24/02/558512402.db2.gz MQVYLBMCUWXOEE-DJJJIMSYSA-N 0 0 413.495 3.686 50 30 HHEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1 ZINC000013096483 558513128 /nfs/dbraw/zinc/51/31/28/558513128.db2.gz TWKMFLSHPXZIFZ-UHFFFAOYSA-N 0 0 419.409 3.649 50 30 HHEARN NC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1 ZINC000013110630 558515266 /nfs/dbraw/zinc/51/52/66/558515266.db2.gz KMNAPCKRQYNMOV-UHFFFAOYSA-N 0 0 402.341 3.880 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013552836 558539515 /nfs/dbraw/zinc/53/95/15/558539515.db2.gz UFPBCKXLJNXGBZ-LJQANCHMSA-N 0 0 406.463 3.930 50 30 HHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2oc(=O)ccc2c1 ZINC000013686632 558569948 /nfs/dbraw/zinc/56/99/48/558569948.db2.gz QHBWMVPVFDQUIT-UHFFFAOYSA-N 0 0 401.447 3.633 50 30 HHEARN COc1ccc2cc(C=NNc3ncnc4sc5c(c43)CCCC5)c(=O)[nH]c2c1 ZINC000013807469 558594951 /nfs/dbraw/zinc/59/49/51/558594951.db2.gz OZNJIPJMLXSNAU-YSURURNPSA-N 0 0 405.483 3.866 50 30 HHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21 ZINC000013896015 558600588 /nfs/dbraw/zinc/60/05/88/558600588.db2.gz CLMXZXGFBVUPER-KIYPBCMGSA-N 0 0 416.227 3.640 50 30 HHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC ZINC000004516891 558639178 /nfs/dbraw/zinc/63/91/78/558639178.db2.gz LFTRARCPZMKICH-UHFFFAOYSA-N 0 0 418.453 3.936 50 30 HHEARN COc1cccc(C2=C(C(C)=O)Sc3nnc(-c4ccccc4)n3N2C(C)=O)c1 ZINC000004518351 558642370 /nfs/dbraw/zinc/64/23/70/558642370.db2.gz QMHIFQYUJQGGTI-UHFFFAOYSA-N 0 0 406.467 3.502 50 30 HHEARN C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1C ZINC000003041847 558652155 /nfs/dbraw/zinc/65/21/55/558652155.db2.gz PSGXYHHTNBMLGK-UHFFFAOYSA-N 0 0 405.310 3.724 50 30 HHEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1 ZINC000011027285 558691549 /nfs/dbraw/zinc/69/15/49/558691549.db2.gz CKNSVNIDODSYMK-UHFFFAOYSA-N 0 0 424.482 3.750 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016700792 558801530 /nfs/dbraw/zinc/80/15/30/558801530.db2.gz XEIMHEJFFVOURG-HXUWFJFHSA-N 0 0 413.445 3.839 50 30 HHEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1 ZINC000017028488 558812260 /nfs/dbraw/zinc/81/22/60/558812260.db2.gz BFQNOONFYJGQGW-CQSZACIVSA-N 0 0 406.261 3.819 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3)C2)c(OC)c1 ZINC000017043606 558812807 /nfs/dbraw/zinc/81/28/07/558812807.db2.gz PTBOGLXAAOWGJC-NYHFZMIOSA-N 0 0 402.454 3.711 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2F)cc1 ZINC000017948652 558828912 /nfs/dbraw/zinc/82/89/12/558828912.db2.gz FMYVYWDQLHWWIV-HXUWFJFHSA-N 0 0 413.445 3.839 50 30 HHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000018101180 558831268 /nfs/dbraw/zinc/83/12/68/558831268.db2.gz LCHZXOAUQVGWJW-OAQYLSRUSA-N 0 0 400.434 3.869 50 30 biogenic HHEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000083305779 558843434 /nfs/dbraw/zinc/84/34/34/558843434.db2.gz CFKYTRBNJIBNLP-SLNYWTKHSA-N 0 0 401.463 3.815 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019313844 558866925 /nfs/dbraw/zinc/86/69/25/558866925.db2.gz JHGDVEJWBIFNBE-SBUREZEXSA-N 0 0 417.461 3.950 50 30 HHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH]cn2)[C@H]1c1ccc(F)cc1 ZINC000004626065 558890245 /nfs/dbraw/zinc/89/02/45/558890245.db2.gz SZHMYDSQOYABIE-IBGZPJMESA-N 0 0 409.392 3.509 50 30 HHEARN N#Cc1ccc(NC(=O)COCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 ZINC000004699198 558907211 /nfs/dbraw/zinc/90/72/11/558907211.db2.gz GVQJJIGRGYAJBU-UHFFFAOYSA-N 0 0 415.449 3.731 50 30 HHEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c1OC ZINC000004716107 558915460 /nfs/dbraw/zinc/91/54/60/558915460.db2.gz HAMMORFBHOAOJV-INIZCTEOSA-N 0 0 400.504 3.675 50 30 HHEARN COc1ccccc1NC(=O)c1c(C)nc2c(c1-c1ccco1)[C@H](N)[C@@H](C#N)S2 ZINC000096602447 558981603 /nfs/dbraw/zinc/98/16/03/558981603.db2.gz MDSGIEHRVSWLMW-DNVCBOLYSA-N 0 0 406.467 3.909 50 30 HHEARN Oc1ccc(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c(O)c1 ZINC000004728615 558985614 /nfs/dbraw/zinc/98/56/14/558985614.db2.gz XBVJFFBQVIUHRK-CFRMEGHHSA-N 0 0 410.437 3.885 50 30 HHEARN CCCCCCCN1C(=O)C[C@H](C(N)=O)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000097959679 558992504 /nfs/dbraw/zinc/99/25/04/558992504.db2.gz ANXILHFLJHJWEA-JEBJBBSMSA-N 0 0 419.547 3.641 50 30 HHEARN Cc1ccc(CN2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 ZINC000023095791 559005049 /nfs/dbraw/zinc/00/50/49/559005049.db2.gz BAQORJCETJQAPH-SFHVURJKSA-N 0 0 422.598 3.809 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(Cl)c(O)c(OC)c2)C1=O ZINC000096919998 559011300 /nfs/dbraw/zinc/01/13/00/559011300.db2.gz RWNUUTQXKXGUKI-LFIBNONCSA-N 0 0 415.829 3.881 50 30 HHEARN Oc1ccc(O)c(CN=Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1 ZINC000004733413 559033522 /nfs/dbraw/zinc/03/35/22/559033522.db2.gz HJFOWHYWAWTHFF-CFRMEGHHSA-N 0 0 410.437 3.885 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccc(C)c1 ZINC000004736067 559035534 /nfs/dbraw/zinc/03/55/34/559035534.db2.gz JOOKUJIYHHRSFC-UHFFFAOYSA-N 0 0 412.544 3.899 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742235 559044635 /nfs/dbraw/zinc/04/46/35/559044635.db2.gz IJXZRPGPNNLOHZ-JCGVRSQUSA-N 0 0 401.509 3.603 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3)C2)cc1OC ZINC000017029286 559052340 /nfs/dbraw/zinc/05/23/40/559052340.db2.gz KNVRRPMBPGDYSC-OPAMFIHVSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3)C2)cc1OC ZINC000017029284 559052348 /nfs/dbraw/zinc/05/23/48/559052348.db2.gz KNVRRPMBPGDYSC-KSFYIVLOSA-N 0 0 402.454 3.711 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)N4CCCC4)c3)C2)cc1 ZINC000033311490 559054503 /nfs/dbraw/zinc/05/45/03/559054503.db2.gz SFAUDVBKFYFUNC-FQEVSTJZSA-N 0 0 417.509 3.725 50 30 HHEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 ZINC000096203290 559101341 /nfs/dbraw/zinc/10/13/41/559101341.db2.gz MWYPHMPIOXTFQF-OVKVCFKUSA-N 0 0 409.467 3.606 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000096822707 559112381 /nfs/dbraw/zinc/11/23/81/559112381.db2.gz HNBBQBIBJGBRJZ-MLSMKVKPSA-N 0 0 413.499 3.684 50 30 HHEARN CN=C(Nc1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100075772 559124088 /nfs/dbraw/zinc/12/40/88/559124088.db2.gz IZAZLLHGHRHGQL-MRXNPFEDSA-N 0 0 403.891 3.621 50 30 HHEARN CC1(C)CC(=O)C(C(c2cccc(O)c2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100003722 559128319 /nfs/dbraw/zinc/12/83/19/559128319.db2.gz LFMUVCJTXFHQRO-SFHVURJKSA-N 0 0 400.471 3.957 50 30 HHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1 ZINC000100512622 559136127 /nfs/dbraw/zinc/13/61/27/559136127.db2.gz MYAMLTOVVWQUSL-LTNVFZTJSA-N 0 0 400.891 3.654 50 30 HHEARN COC(=O)C(CC(=O)c1ccc([N+](=O)[O-])cc1)=Nc1ccc(Br)cc1 ZINC000100567178 559136605 /nfs/dbraw/zinc/13/66/05/559136605.db2.gz YMDNJTUXSUQYFE-GDNBJRDFSA-N 0 0 405.204 3.709 50 30 HHEARN Cc1cc(C)c2c(n1)sc(C(=O)N1CCOCC1)c2NC(=O)c1ccc(C#N)cc1 ZINC000014094583 559149886 /nfs/dbraw/zinc/14/98/86/559149886.db2.gz HGKRJAYHGNQGTQ-UHFFFAOYSA-N 0 0 420.494 3.510 50 30 HHEARN O=[S@@]1OC[C@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl ZINC000103604873 559156472 /nfs/dbraw/zinc/15/64/72/559156472.db2.gz RDYMFSUJUZBWLH-LLXUDWAZSA-N 0 0 406.929 3.690 50 30 HHEARN CN(C)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1 ZINC000150482646 559166642 /nfs/dbraw/zinc/16/66/42/559166642.db2.gz DLIKHVFIRSJVPH-UHFFFAOYSA-N 0 0 412.493 3.957 50 30 HHEARN CCOc1ccccc1Nc1nnc(SCC(=O)NC2(C#N)CCCC2)s1 ZINC000004843444 559171915 /nfs/dbraw/zinc/17/19/15/559171915.db2.gz YTIIMTFGOWTSJP-UHFFFAOYSA-N 0 0 403.533 3.725 50 30 HHEARN COc1ccc(N/N=C(/Sc2nnc(-c3ccc(OC)cc3)n2C)C(C)=O)cc1 ZINC000004855204 559192535 /nfs/dbraw/zinc/19/25/35/559192535.db2.gz GUQVMWHKJQODBL-FCDQGJHFSA-N 0 0 411.487 3.606 50 30 HHEARN CC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000004934431 559211069 /nfs/dbraw/zinc/21/10/69/559211069.db2.gz PSZLSWIRGPJCIQ-DTRPWHDBSA-N 0 0 400.435 3.978 50 30 HHEARN N#CC(c1nc2ccccc2n1Cc1ccccc1)=C1NS(=O)(=O)c2ccccc21 ZINC000005072493 559241603 /nfs/dbraw/zinc/24/16/03/559241603.db2.gz VYXSWTQMFFVVTB-SFHVURJKSA-N 0 0 412.474 3.883 50 30 HHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc21 ZINC000005100782 559245315 /nfs/dbraw/zinc/24/53/15/559245315.db2.gz PEVSMDSWMFXIHD-SQAVSUBZSA-N 0 0 400.486 3.886 50 30 HHEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O ZINC000100648466 559249681 /nfs/dbraw/zinc/24/96/81/559249681.db2.gz YVDSOGRWEOYYED-WHEQGISXSA-N 0 0 419.481 3.648 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859777 559263234 /nfs/dbraw/zinc/26/32/34/559263234.db2.gz XYWAMDDIOBMQJF-MIZVFFBBSA-N 0 0 402.472 3.673 50 30 HHEARN C=C(C)Cn1c(Cc2ccccn2)nnc1N1CCO[C@@H](c2ccc(F)cc2F)C1 ZINC000242284608 559271980 /nfs/dbraw/zinc/27/19/80/559271980.db2.gz YIBTVJACALACJR-HXUWFJFHSA-N 0 0 411.456 3.696 50 30 HHEARN CC1(C)CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc3c(c2)OCO3)C1 ZINC000005270038 560560531 /nfs/dbraw/zinc/56/05/31/560560531.db2.gz QJTHQCNFGIALFI-HNNXBMFYSA-N 0 0 406.364 3.684 50 30 HHEARN COc1ccc([C@@H]2c3c4nc(-c5ccccn5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005347503 560570630 /nfs/dbraw/zinc/57/06/30/560570630.db2.gz LWMMFMTUCHCDBF-IBGZPJMESA-N 0 0 413.437 3.582 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)c1 ZINC000005409142 560583766 /nfs/dbraw/zinc/58/37/66/560583766.db2.gz CQTSXTAMSVPGRL-FQEVSTJZSA-N 0 0 404.422 3.770 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000005079439 560623301 /nfs/dbraw/zinc/62/33/01/560623301.db2.gz PYUXGAHSHRXHEY-KAMPRCONSA-N 0 0 408.454 3.793 50 30 HHEARN COc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)cc1OC ZINC000005403745 560625887 /nfs/dbraw/zinc/62/58/87/560625887.db2.gz REMDNKLVUBJKFS-XYOKQWHBSA-N 0 0 408.454 3.516 50 30 HHEARN Cc1nc(-c2ccccc2)cc(=O)n1CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000005608805 560630047 /nfs/dbraw/zinc/63/00/47/560630047.db2.gz ITKFXTHCFDBKOC-UHFFFAOYSA-N 0 0 404.495 3.669 50 30 HHEARN CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000008209272 560636178 /nfs/dbraw/zinc/63/61/78/560636178.db2.gz NAWLSTNXEZLJMC-UHFFFAOYSA-N 0 0 417.556 3.912 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000017886650 560730010 /nfs/dbraw/zinc/73/00/10/560730010.db2.gz GDYUIZLTOYPPHD-FQEVSTJZSA-N 0 0 413.445 3.838 50 30 HHEARN O=[N+]([O-])C(F)(F)[C@@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003145295 560737990 /nfs/dbraw/zinc/73/79/90/560737990.db2.gz OLUFTZOOTPYTBI-ZDUSSCGKSA-N 0 0 422.203 3.765 50 30 HHEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100874141 560761383 /nfs/dbraw/zinc/76/13/83/560761383.db2.gz RZFDAXPRUXVODX-FCQUAONHSA-N 0 0 424.478 3.593 50 30 HHEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1nc2ccccc2s1 ZINC000101035644 560766930 /nfs/dbraw/zinc/76/69/30/560766930.db2.gz LUOKGPCDADYAPM-XDOYNYLZSA-N 0 0 409.492 3.704 50 30 HHEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(SC)cc1 ZINC000101041579 560766950 /nfs/dbraw/zinc/76/69/50/560766950.db2.gz QNTMLXBAGIRHEV-VXPUYCOJSA-N 0 0 418.565 3.755 50 30 HHEARN N#Cc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1CCc1ccccc1 ZINC000101114019 560786839 /nfs/dbraw/zinc/78/68/39/560786839.db2.gz XOCBTOKSEMDFKL-XAYXJRQQSA-N 0 0 409.449 3.577 50 30 HHEARN Cn1c(-c2ccc(Br)cc2)cs/c1=N/N=C/c1ccc(O)cc1O ZINC000101386914 560793933 /nfs/dbraw/zinc/79/39/33/560793933.db2.gz BZRLJYLESIQNEA-JSLOUNHLSA-N 0 0 404.289 3.862 50 30 HHEARN COc1ccc(OC)c([C@@H]2N[C@H](c3cc(OC)ccc3OC)C/C(=N/O)[C@H]2C)c1 ZINC000101390062 560794097 /nfs/dbraw/zinc/79/40/97/560794097.db2.gz DGORHNKKUOXTDZ-CUMDOFDKSA-N 0 0 400.475 3.963 50 30 HHEARN Cc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc2c(c1)OCO2 ZINC000101469488 560796826 /nfs/dbraw/zinc/79/68/26/560796826.db2.gz OUNYECGEXBSXAV-NRFANRHFSA-N 0 0 413.437 3.720 50 30 HHEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374282 560810670 /nfs/dbraw/zinc/81/06/70/560810670.db2.gz FZJMWWRESAYDCF-HOGKFDNTSA-N 0 0 422.525 3.847 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1 ZINC000102501635 560812641 /nfs/dbraw/zinc/81/26/41/560812641.db2.gz JCGLMNAKIVTYQC-MRJHHRETSA-N 0 0 418.424 3.851 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1 ZINC000102799807 560828311 /nfs/dbraw/zinc/82/83/11/560828311.db2.gz MQKKGLYFMKSFFY-GHNGSUTGSA-N 0 0 401.846 3.504 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102927472 560834488 /nfs/dbraw/zinc/83/44/88/560834488.db2.gz MAKUNYQOVPTZNL-OCOBEBHTSA-N 0 0 413.495 3.748 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102897323 560834788 /nfs/dbraw/zinc/83/47/88/560834788.db2.gz XZUHRGZNFRLHHY-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN N#Cc1ccccc1N1CCN2c3ccccc3C[C@@H](C(=O)NCc3ccccc3)[C@@H]2C1 ZINC000104915393 560856623 /nfs/dbraw/zinc/85/66/23/560856623.db2.gz JEDKGLQXLUJRHM-BVAGGSTKSA-N 0 0 422.532 3.742 50 30 HHEARN CCCn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1cccc(C)c1 ZINC000047221898 560885304 /nfs/dbraw/zinc/88/53/04/560885304.db2.gz YTSPOAUQQJTQDE-UHFFFAOYSA-N 0 0 405.487 3.576 50 30 HHEARN Cc1ccccc1C(=O)N=C(NCc1ccncc1)Nc1ccc2c(c1)OCCO2 ZINC000045940197 568421678 /nfs/dbraw/zinc/42/16/78/568421678.db2.gz ZKIILLJVBDQUPU-UHFFFAOYSA-N 0 0 402.454 3.559 50 30 HHEARN COc1cccc(C(=O)NC(=NCc2ccncc2)Nc2cc(Cl)ccc2OC)c1 ZINC000045940626 568421843 /nfs/dbraw/zinc/42/18/43/568421843.db2.gz ISUVPJVMGRZEIR-UHFFFAOYSA-N 0 0 424.888 3.960 50 30 HHEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NCc2ccccn2)cc(OC)c1 ZINC000046126632 568428683 /nfs/dbraw/zinc/42/86/83/568428683.db2.gz OUHYJAUUFLMRLB-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(Br)cc1)c1cccc(F)c1 ZINC000046129425 568429084 /nfs/dbraw/zinc/42/90/84/568429084.db2.gz FDQMZXPBSFNRCR-KRWDZBQOSA-N 0 0 420.282 3.965 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)c1 ZINC000046129732 568429201 /nfs/dbraw/zinc/42/92/01/568429201.db2.gz HGIZYUFLXZQMDS-NRFANRHFSA-N 0 0 408.502 3.639 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)cc(C)c2)cc1 ZINC000046131497 568429424 /nfs/dbraw/zinc/42/94/24/568429424.db2.gz QGNVCFLVIZSMPJ-OAQYLSRUSA-N 0 0 408.502 3.639 50 30 HHEARN N#Cc1c(F)cccc1NCCNC(=O)Nc1cc(N2CCCC2=O)ccc1Cl ZINC000047842966 568431369 /nfs/dbraw/zinc/43/13/69/568431369.db2.gz YIGIITYSZPALQT-UHFFFAOYSA-N 0 0 415.856 3.711 50 30 HHEARN N#Cc1ccc(N2CCC(C(=O)N(Cc3ccccn3)c3ccc(F)cc3)CC2)nc1 ZINC000048300121 568437201 /nfs/dbraw/zinc/43/72/01/568437201.db2.gz WNAQUZCGPDFBAJ-UHFFFAOYSA-N 0 0 415.472 3.937 50 30 HHEARN N#Cc1cccc(CN2C(=O)N(c3cccc(F)c3)c3ncccc3S2(=O)=O)c1 ZINC000049420964 568450440 /nfs/dbraw/zinc/45/04/40/568450440.db2.gz DCIBBAUANATLJC-UHFFFAOYSA-N 0 0 408.414 3.555 50 30 HHEARN COc1cc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O ZINC000000677889 568461249 /nfs/dbraw/zinc/46/12/49/568461249.db2.gz SIKVHNWRWQWVEE-KRWDZBQOSA-N 0 0 418.243 3.652 50 30 HHEARN CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000000801609 568484743 /nfs/dbraw/zinc/48/47/43/568484743.db2.gz OBEOSQSLOYDRRT-FQEVSTJZSA-N 0 0 404.422 3.852 50 30 HHEARN Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nc2n1 ZINC000000815233 568490140 /nfs/dbraw/zinc/49/01/40/568490140.db2.gz HRUFOKUREVQWJG-MRVPVSSYSA-N 0 0 402.430 3.681 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F ZINC000024929725 568490562 /nfs/dbraw/zinc/49/05/62/568490562.db2.gz WJQPUCSQXUFVQF-KPZWWZAWSA-N 0 0 407.344 3.944 50 30 HHEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000012348283 568495371 /nfs/dbraw/zinc/49/53/71/568495371.db2.gz NXENTKVCYCUSHO-HXUWFJFHSA-N 0 0 417.465 3.747 50 30 HHEARN C=CCN(c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O ZINC000002884459 568510572 /nfs/dbraw/zinc/51/05/72/568510572.db2.gz JOSHZKDQTOTSKK-UHFFFAOYSA-N 0 0 413.326 3.875 50 30 HHEARN COc1ccc(-c2c(C)nn3c2ncc2c3ccn(-c3ccccc3C#N)c2=O)cc1 ZINC000019962665 568586110 /nfs/dbraw/zinc/58/61/10/568586110.db2.gz FANVIOJTWZDQNC-UHFFFAOYSA-N 0 0 407.433 3.889 50 30 HHEARN COc1ccc(Nc2nc(N=NCc3ccc(O)c(OC)c3)nc(C)c2[N+](=O)[O-])cc1 ZINC000020074219 568587630 /nfs/dbraw/zinc/58/76/30/568587630.db2.gz PVHFHNKHYGZGKH-SRZZPIQSSA-N 0 0 424.417 3.606 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCC=C)cc2Br)C1=O ZINC000002960618 568612728 /nfs/dbraw/zinc/61/27/28/568612728.db2.gz VCHHGJJINKWCBM-OQLLNIDSSA-N 0 0 408.273 3.692 50 30 HHEARN Cc1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1 ZINC000020486321 568613234 /nfs/dbraw/zinc/61/32/34/568613234.db2.gz NEMMGSVPGBVYRQ-LLVKDONJSA-N 0 0 420.541 3.684 50 30 HHEARN CC(C)N1CCc2c(C#N)c(N3CCC(Cc4ccccc4)CC3)n3cnnc3c2C1 ZINC000020676696 568639550 /nfs/dbraw/zinc/63/95/50/568639550.db2.gz HOXRHKVEGOADPM-UHFFFAOYSA-N 0 0 414.557 3.827 50 30 HHEARN N#C[C@@H](C(=O)Cc1csc2ccc(Br)cc12)C(=O)Nc1ccccn1 ZINC000225472392 568641086 /nfs/dbraw/zinc/64/10/86/568641086.db2.gz HVTVLJWRYVAHNE-AWEZNQCLSA-N 0 0 414.284 3.949 50 30 HHEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)c1ccc(F)c(Cl)c1 ZINC000096130148 568701789 /nfs/dbraw/zinc/70/17/89/568701789.db2.gz MSGRXXOLRYVACZ-FHMRSRPSSA-N 0 0 417.289 3.893 50 30 HHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1 ZINC000012409122 568712388 /nfs/dbraw/zinc/71/23/88/568712388.db2.gz IVVCTVIXEQIJBU-WLRWDXFRSA-N 0 0 408.414 3.659 50 30 HHEARN CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000585152358 568742997 /nfs/dbraw/zinc/74/29/97/568742997.db2.gz TVSYVKCXXJBCBJ-UHFFFAOYSA-N 0 0 409.442 3.775 50 30 HHEARN Cc1ccc(Cn2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1 ZINC000000937429 568751985 /nfs/dbraw/zinc/75/19/85/568751985.db2.gz MQETWQMKPPNSQJ-UHFFFAOYSA-N 0 0 418.464 3.667 50 30 HHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(O)c3)C(=O)N2C)cc1 ZINC000001012402 568763128 /nfs/dbraw/zinc/76/31/28/568763128.db2.gz YBUIEBHPTQXKDB-NOQVSKCTSA-N 0 0 412.467 3.811 50 30 HHEARN Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000022416973 568767563 /nfs/dbraw/zinc/76/75/63/568767563.db2.gz OWALOKNWQPWHHX-SFHVURJKSA-N 0 0 424.551 3.548 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21 ZINC000022613058 568771709 /nfs/dbraw/zinc/77/17/09/568771709.db2.gz JXIWMYGUWVHQOA-MRXNPFEDSA-N 0 0 403.438 3.775 50 30 HHEARN N#Cc1ccc(-c2nnc(CN3CCC[C@@H](c4nc(C(F)(F)F)c[nH]4)C3)o2)cc1 ZINC000225536916 568772329 /nfs/dbraw/zinc/77/23/29/568772329.db2.gz QSKWXWVONDTGKF-CQSZACIVSA-N 0 0 402.380 3.730 50 30 HHEARN C[C@@H]1Cc2ccccc2N1C(=O)CC(C#N)(C#N)CC(=O)N1c2ccccc2C[C@H]1C ZINC000002655047 568797584 /nfs/dbraw/zinc/79/75/84/568797584.db2.gz MWWAEOHWDCNAKS-QZTJIDSGSA-N 0 0 412.493 3.756 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C#N)c1C ZINC000002737725 568804540 /nfs/dbraw/zinc/80/45/40/568804540.db2.gz HWOATWVCOFKHAY-MDZDMXLPSA-N 0 0 412.471 3.970 50 30 HHEARN COc1ccc(CC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1OC ZINC000002753957 568806491 /nfs/dbraw/zinc/80/64/91/568806491.db2.gz ZYEBSTPIXLZHDS-UHFFFAOYSA-N 0 0 402.472 3.692 50 30 HHEARN CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002776359 568807925 /nfs/dbraw/zinc/80/79/25/568807925.db2.gz YMQKBIQPDRVDIM-VIFPVBQESA-N 0 0 407.952 3.741 50 30 HHEARN CCCOc1ccc(/C=N/N2[C@H](S)NN[C@H]2c2cccc(OC(C)C)c2)cc1 ZINC000257346743 568817525 /nfs/dbraw/zinc/81/75/25/568817525.db2.gz QMVXGVUETPCMCR-SMCFQVJDSA-N 0 0 400.548 3.919 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000005923760 568829780 /nfs/dbraw/zinc/82/97/80/568829780.db2.gz UCQWIIVDJGKVFV-MRXNPFEDSA-N 0 0 413.499 3.551 50 30 HHEARN C#CCN(Cc1ccco1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000063389046 568832837 /nfs/dbraw/zinc/83/28/37/568832837.db2.gz QCTWNRSGSIKFRG-UHFFFAOYSA-N 0 0 407.392 3.802 50 30 HHEARN C=CCN1c2ccccc2/C(=N/NC(=S)Nc2cc(C)c(Cl)cc2OC)C1=O ZINC000003041487 568848007 /nfs/dbraw/zinc/84/80/07/568848007.db2.gz LEATUISTDMCHGT-NKFKGCMQSA-N 0 0 414.918 3.880 50 30 HHEARN Cc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccnc1 ZINC000003293530 568874067 /nfs/dbraw/zinc/87/40/67/568874067.db2.gz GPOOWTJDCJBNOC-QFIPXVFZSA-N 0 0 420.542 3.784 50 30 HHEARN N#CCCN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000003318157 568879729 /nfs/dbraw/zinc/87/97/29/568879729.db2.gz KZHRQKCNHKCBFP-UHFFFAOYSA-N 0 0 407.253 3.862 50 30 HHEARN CC(C)CN(CCC#N)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000058055760 568881477 /nfs/dbraw/zinc/88/14/77/568881477.db2.gz XMHUWBITYAMXHF-UHFFFAOYSA-N 0 0 418.541 3.592 50 30 HHEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCCO2 ZINC000217774665 568911378 /nfs/dbraw/zinc/91/13/78/568911378.db2.gz BHHIWQANUDTQNG-AWEZNQCLSA-N 0 0 408.406 3.776 50 30 biogenic HHEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000003527832 568912698 /nfs/dbraw/zinc/91/26/98/568912698.db2.gz NLZNFSDCVNTRJX-UHFFFAOYSA-N 0 0 420.406 3.814 50 30 HHEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cc4cccc5c4n(c2=O)CC5)CC(=O)O3)C1=O ZINC000217822045 568914441 /nfs/dbraw/zinc/91/44/41/568914441.db2.gz OVODEIGNLPNYBL-MRXNPFEDSA-N 0 0 413.429 3.868 50 30 biogenic HHEARN C=CCN(CC=C)C(=O)COC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 ZINC000012739665 568926853 /nfs/dbraw/zinc/92/68/53/568926853.db2.gz DEXFMTJEKYNXBY-QFIPXVFZSA-N 0 0 403.482 3.738 50 30 HHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131762 568931083 /nfs/dbraw/zinc/93/10/83/568931083.db2.gz YWGBMJZBUFXTFD-MRXNPFEDSA-N 0 0 405.857 3.865 50 30 HHEARN Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(CCC#N)CC2CCC2)cc1 ZINC000084247543 568944740 /nfs/dbraw/zinc/94/47/40/568944740.db2.gz WDONBSFIFRZVBD-UHFFFAOYSA-N 0 0 411.527 3.952 50 30 HHEARN N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2cccc(CN3CCCC3=O)c2)cc1 ZINC000059265027 568948363 /nfs/dbraw/zinc/94/83/63/568948363.db2.gz LYKXLRMWWGCINA-UHFFFAOYSA-N 0 0 415.415 3.885 50 30 HHEARN CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)nc1C ZINC000012766973 568948896 /nfs/dbraw/zinc/94/88/96/568948896.db2.gz FOWNSEVDEDMFEL-CQSZACIVSA-N 0 0 415.490 3.717 50 30 HHEARN N#Cc1ccsc1NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O ZINC000007988949 568966109 /nfs/dbraw/zinc/96/61/09/568966109.db2.gz GHFOUMBYHLQVCD-UHFFFAOYSA-N 0 0 410.455 3.836 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 ZINC000007171915 568968899 /nfs/dbraw/zinc/96/88/99/568968899.db2.gz YDKCNOBTAVCXIX-LBPRGKRZSA-N 0 0 401.442 3.924 50 30 HHEARN CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nnc(-c2ccco2)o1 ZINC000008243493 568984870 /nfs/dbraw/zinc/98/48/70/568984870.db2.gz VYGWERPMWFWLOK-UHFFFAOYSA-N 0 0 411.487 3.602 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2ncnc3ccccc32)c1C#N ZINC000008324527 568991001 /nfs/dbraw/zinc/99/10/01/568991001.db2.gz DCODQJJVXTYMOR-INIZCTEOSA-N 0 0 421.526 3.830 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(C)c2C)c1 ZINC000012819627 568991850 /nfs/dbraw/zinc/99/18/50/568991850.db2.gz FEAWOSHFXZBVCY-UHFFFAOYSA-N 0 0 420.542 3.935 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1 ZINC000011872632 568992357 /nfs/dbraw/zinc/99/23/57/568992357.db2.gz CAWZKVVLYOTNSB-ROMRWMGNSA-N 0 0 414.521 3.928 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CC=C(c3ccccc3)CC2)c1C#N ZINC000008377435 568996015 /nfs/dbraw/zinc/99/60/15/568996015.db2.gz GLGOLSSAKSJCLI-QFIPXVFZSA-N 0 0 418.541 3.883 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000006088016 568998288 /nfs/dbraw/zinc/99/82/88/568998288.db2.gz UMMMGUOOPQRKTC-PKOBYXMFSA-N 0 0 413.857 3.803 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cccc3CC)c2C)C(=O)NC1=S ZINC000015012812 569004439 /nfs/dbraw/zinc/00/44/39/569004439.db2.gz GBWWBQJNTBLXBR-UYRXBGFRSA-N 0 0 407.539 3.778 50 30 HHEARN C=CCN(c1ccc(C(=O)Nc2cccc(Br)c2)cc1)S(C)(=O)=O ZINC000000667699 569005965 /nfs/dbraw/zinc/00/59/65/569005965.db2.gz QJYSDMHZVKRZMH-UHFFFAOYSA-N 0 0 409.305 3.653 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2c(C)cccc2C)cc1 ZINC000001004130 569006248 /nfs/dbraw/zinc/00/62/48/569006248.db2.gz ZUMLMBTUSUPPOA-UHFFFAOYSA-N 0 0 414.527 3.684 50 30 HHEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000001115596 569006332 /nfs/dbraw/zinc/00/63/32/569006332.db2.gz XPZLZIXQNKPXLT-LJQANCHMSA-N 0 0 404.235 3.581 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000001147889 569006352 /nfs/dbraw/zinc/00/63/52/569006352.db2.gz PRASKXODBDJORL-UHFFFAOYSA-N 0 0 424.438 3.743 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)cc1 ZINC000012849352 569010333 /nfs/dbraw/zinc/01/03/33/569010333.db2.gz RARGKLDXMXCIBL-UHFFFAOYSA-N 0 0 408.552 3.630 50 30 HHEARN Cc1ccc(S(=O)(=O)OCC2(COS(=O)(=O)c3ccc(C)cc3)CCC2)cc1 ZINC000001844843 569012582 /nfs/dbraw/zinc/01/25/82/569012582.db2.gz DBCZPSPFUJJRSK-UHFFFAOYSA-N 0 0 424.540 3.585 50 30 HHEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Cl)ccc1OC ZINC000017091704 569016897 /nfs/dbraw/zinc/01/68/97/569016897.db2.gz LKIXCIOUXAYGHT-UHFFFAOYSA-N 0 0 418.906 3.795 50 30 HHEARN C#CCN(Cc1cnc(S(=O)(=O)CC)n1CCc1ccccc1)C1CCCCC1 ZINC000019953989 569018576 /nfs/dbraw/zinc/01/85/76/569018576.db2.gz HPGUSWNFGYTZQI-UHFFFAOYSA-N 0 0 413.587 3.687 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)n[nH]c1=S ZINC000012951938 569029637 /nfs/dbraw/zinc/02/96/37/569029637.db2.gz YNMCQCBZXXWLJF-UHFFFAOYSA-N 0 0 416.488 3.643 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 ZINC000012971614 569041366 /nfs/dbraw/zinc/04/13/66/569041366.db2.gz AWYAIEDEOJCLLU-KRWDZBQOSA-N 0 0 402.454 3.741 50 30 HHEARN C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1 ZINC000006431427 569050457 /nfs/dbraw/zinc/05/04/57/569050457.db2.gz UYYNMZCKWJEDAM-HMMYKYKNSA-N 0 0 419.506 3.719 50 30 HHEARN NC(=O)c1c2c(sc1/N=C/C=N/c1sc3c(c1C(N)=O)CCCC3)CCCC2 ZINC000001885196 569056971 /nfs/dbraw/zinc/05/69/71/569056971.db2.gz GTIQJNDKEZRELD-WDBPGAOMSA-N 0 0 414.556 3.870 50 30 HHEARN COc1ccc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)(C)C)c3ccccc32)cc1 ZINC000001889247 569057032 /nfs/dbraw/zinc/05/70/32/569057032.db2.gz ZIKNNATVDLTAPR-VXPUYCOJSA-N 0 0 420.465 3.527 50 30 HHEARN CCOC(=O)c1sc(NC(=O)CCCOc2ccccc2OC)c(C#N)c1C ZINC000001903341 569057278 /nfs/dbraw/zinc/05/72/78/569057278.db2.gz LAKXMSNLFOZXFO-UHFFFAOYSA-N 0 0 402.472 3.911 50 30 HHEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+](C)C)C1=O ZINC000013541106 569061584 /nfs/dbraw/zinc/06/15/84/569061584.db2.gz LHXHHDARRKSBQS-MFOYZWKCSA-N 0 0 404.260 3.841 50 30 HHEARN C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000012879327 569061591 /nfs/dbraw/zinc/06/15/91/569061591.db2.gz ZPLFTSHDSUOVSG-PXNCGERRSA-N 0 0 419.433 3.841 50 30 biogenic HHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4)CC3)c2c1 ZINC000064473558 569063801 /nfs/dbraw/zinc/06/38/01/569063801.db2.gz DPHBYKKYNVVWHG-UHFFFAOYSA-N 0 0 400.482 3.648 50 30 HHEARN C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC[C@@H]1CCCO1 ZINC000006658730 569083537 /nfs/dbraw/zinc/08/35/37/569083537.db2.gz FGSPDRWIEOFUAA-YDYCPSOVSA-N 0 0 417.531 3.516 50 30 HHEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)c3ccco3)C2=O)c1 ZINC000036166922 569102905 /nfs/dbraw/zinc/10/29/05/569102905.db2.gz NNLZDKUCSCBDPR-QHCPKHFHSA-N 0 0 415.474 3.740 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C2C(=O)CCCC2=N3)cc1 ZINC000006732476 569103481 /nfs/dbraw/zinc/10/34/81/569103481.db2.gz IKCCWUMRHOEZQI-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000006786465 569121361 /nfs/dbraw/zinc/12/13/61/569121361.db2.gz IMRGRLGJYXHSTJ-FQEVSTJZSA-N 0 0 405.406 3.772 50 30 HHEARN CC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)CC1 ZINC000065096233 569176702 /nfs/dbraw/zinc/17/67/02/569176702.db2.gz XCXXRTZVYYNYQA-UHFFFAOYSA-N 0 0 407.495 3.584 50 30 HHEARN CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)n2)cc1 ZINC000065111497 569178930 /nfs/dbraw/zinc/17/89/30/569178930.db2.gz KEHIYRBKUGLYOF-UHFFFAOYSA-N 0 0 415.453 3.586 50 30 HHEARN COc1ccc(-c2nc(C)cc(C)c2CNS(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000065171487 569188781 /nfs/dbraw/zinc/18/87/81/569188781.db2.gz OYDGVPHJJFJOLR-UHFFFAOYSA-N 0 0 407.495 3.724 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1 ZINC000065184169 569191203 /nfs/dbraw/zinc/19/12/03/569191203.db2.gz KSRLJUDCDXTAGY-UHFFFAOYSA-N 0 0 405.433 3.565 50 30 HHEARN CC(C)n1cc(C2=CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2cccnc21 ZINC000065211875 569197012 /nfs/dbraw/zinc/19/70/12/569197012.db2.gz LGBFCPJTFTUONZ-UHFFFAOYSA-N 0 0 406.511 3.967 50 30 HHEARN C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000007243771 569229852 /nfs/dbraw/zinc/22/98/52/569229852.db2.gz DNAHWQMEJNDPBU-MRXNPFEDSA-N 0 0 400.486 3.982 50 30 HHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000007267851 569231101 /nfs/dbraw/zinc/23/11/01/569231101.db2.gz WSHVYFWWFVFVCQ-LBPRGKRZSA-N 0 0 405.285 3.763 50 30 HHEARN C[C@@]1(C(=O)Nc2sc3c(c2C#N)CCC3)CC1(Br)Br ZINC000017082793 569273017 /nfs/dbraw/zinc/27/30/17/569273017.db2.gz JSJJTDVNZIXJEF-LBPRGKRZSA-N 0 0 404.127 3.943 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1OC ZINC000252429483 569285407 /nfs/dbraw/zinc/28/54/07/569285407.db2.gz UGLBFQKZCSJVNN-UHFFFAOYSA-N 0 0 404.879 3.795 50 30 HHEARN c1ccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1 ZINC000252598705 569296531 /nfs/dbraw/zinc/29/65/31/569296531.db2.gz DCHZUJBSTXIBMK-UHFFFAOYSA-N 0 0 417.473 3.780 50 30 HHEARN N#Cc1ccc(OCC(=O)NCCSCc2ccc(Br)s2)cc1 ZINC000007649182 569298525 /nfs/dbraw/zinc/29/85/25/569298525.db2.gz HEGSQSPIGRSWIE-UHFFFAOYSA-N 0 0 411.346 3.811 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000007715591 569301958 /nfs/dbraw/zinc/30/19/58/569301958.db2.gz QBVJQLAVNXVVIY-CYBMUJFWSA-N 0 0 407.451 3.859 50 30 HHEARN O=C(Nc1ccccc1)C(=NNc1ccc2c(c1)OCCO2)C(=O)c1ccccc1 ZINC000252626262 569310626 /nfs/dbraw/zinc/31/06/26/569310626.db2.gz QZJUULHPINVYJH-UHFFFAOYSA-N 0 0 401.422 3.747 50 30 HHEARN CN(C)c1ccc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)cc1 ZINC000002271105 569326681 /nfs/dbraw/zinc/32/66/81/569326681.db2.gz PHDKCNUKVQCWFS-LSHDLFTRSA-N 0 0 410.275 3.589 50 30 HHEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002349487 569380697 /nfs/dbraw/zinc/38/06/97/569380697.db2.gz IMSRMBMBXBARRN-BRJLIKDPSA-N 0 0 404.861 3.618 50 30 HHEARN CO/N=C/[C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N ZINC000008856987 569390607 /nfs/dbraw/zinc/39/06/07/569390607.db2.gz QCOWGRAZWNIBLM-RRDOOKONSA-N 0 0 417.796 3.773 50 30 HHEARN COCCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S ZINC000002430426 569399199 /nfs/dbraw/zinc/39/91/99/569399199.db2.gz XGZJVDDFXOWPGS-XNTDXEJSSA-N 0 0 414.512 3.836 50 30 HHEARN COc1cc(CCC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc(OC)c1 ZINC000012811607 569403774 /nfs/dbraw/zinc/40/37/74/569403774.db2.gz QSCABCAXTVNLGX-UHFFFAOYSA-N 0 0 414.527 3.609 50 30 HHEARN CO/N=C(/C[S@@](=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl ZINC000012951163 569405095 /nfs/dbraw/zinc/40/50/95/569405095.db2.gz XLCWMLSXXLHIGI-GCNVJJAOSA-N 0 0 400.283 3.938 50 30 HHEARN COc1ccc(CCC(=O)N(CCNC(C)=O)c2ccc(Br)cn2)cc1 ZINC000328589880 569414932 /nfs/dbraw/zinc/41/49/32/569414932.db2.gz JYSGMHHXEITLKV-UHFFFAOYSA-N 0 0 420.307 3.795 50 30 HHEARN Cc1cc(SCC(=O)NCC2CCN(CC#N)CC2)c(C)cc1Br ZINC000078878882 569421260 /nfs/dbraw/zinc/42/12/60/569421260.db2.gz DRYSKSQWEOIOTO-UHFFFAOYSA-N 0 0 410.381 3.510 50 30 HHEARN CCOC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)cc1 ZINC000008590762 571085465 /nfs/dbraw/zinc/08/54/65/571085465.db2.gz VRQVLVWHYRMLBX-UHFFFAOYSA-N 0 0 422.510 3.558 50 30 HHEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000040080526 571155451 /nfs/dbraw/zinc/15/54/51/571155451.db2.gz XPONAVMTKOMNAN-UHFFFAOYSA-N 0 0 421.844 3.903 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H](c2ccccc2)c2ccc(F)cc2)cc1 ZINC000040132989 571185675 /nfs/dbraw/zinc/18/56/75/571185675.db2.gz LGSVQGILOWDSEY-QHCPKHFHSA-N 0 0 422.481 3.518 50 30 HHEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CCCc2nc3ccccc3o2)CC1 ZINC000040155760 571202938 /nfs/dbraw/zinc/20/29/38/571202938.db2.gz SIEAOCKEMFJCDI-UHFFFAOYSA-N 0 0 403.442 3.702 50 30 HHEARN COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000009404823 571255255 /nfs/dbraw/zinc/25/52/55/571255255.db2.gz ZKXHEMSAYFMMOH-NSHDSACASA-N 0 0 413.524 3.658 50 30 HHEARN C=C(C)CN1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1 ZINC000009530842 571266913 /nfs/dbraw/zinc/26/69/13/571266913.db2.gz QFROFWSAQLJXFM-UHFFFAOYSA-N 0 0 406.555 3.634 50 30 HHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1C#N ZINC000009578293 571270062 /nfs/dbraw/zinc/27/00/62/571270062.db2.gz OCRFPZDJZHRSON-UHFFFAOYSA-N 0 0 409.519 3.836 50 30 HHEARN N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(F)cc1 ZINC000009712618 571281158 /nfs/dbraw/zinc/28/11/58/571281158.db2.gz AJMJOWUKIYZACI-UHFFFAOYSA-N 0 0 422.489 3.853 50 30 HHEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)C1CC1 ZINC000036045014 571304470 /nfs/dbraw/zinc/30/44/70/571304470.db2.gz JSMMZQVRYPUICM-UHFFFAOYSA-N 0 0 414.509 4.211 50 30 HHEARN C[C@@H]1C[C@@H]1c1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)o1 ZINC000016233128 962986769 /nfs/dbraw/zinc/98/67/69/962986769.db2.gz JUNJHQYKPLNKHM-SXQONABPSA-N 0 0 413.499 3.526 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000017860703 963236600 /nfs/dbraw/zinc/23/66/00/963236600.db2.gz IISMJUKIPZWRAP-FVSHFVEYSA-N 0 0 405.450 3.852 50 30 HHEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3nc4ccccc4s3)CC2)C1=O ZINC000064045290 967034618 /nfs/dbraw/zinc/03/46/18/967034618.db2.gz KHAZBQSURHLONA-QFIPXVFZSA-N 0 0 412.559 3.785 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1ccncc1 ZINC000045939431 967601010 /nfs/dbraw/zinc/60/10/10/967601010.db2.gz LEBAQZIRCALWAZ-UHFFFAOYSA-N 0 0 417.513 3.944 50 30 HHEARN Cc1sc2[nH]c(C(=Cc3ccc(C#N)cc3)C(=O)N3CCCC3)nc(=O)c2c1C ZINC000096765496 969051096 /nfs/dbraw/zinc/05/10/96/969051096.db2.gz OMIADWWASWGJJR-BOPFTXTBSA-N 0 0 404.495 3.636 50 30 HHEARN N#Cc1c(N)sc2c1CCN(C(=O)/C=C\c1ccc(OCc3cccnc3)cc1)C2 ZINC000098053259 969186405 /nfs/dbraw/zinc/18/64/05/969186405.db2.gz NAYKHNLLLCASGK-YVMONPNESA-N 0 0 416.506 3.774 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc32)cc1 ZINC000102787711 969198865 /nfs/dbraw/zinc/19/88/65/969198865.db2.gz NARGWRGKMOBWHF-YYDJUVGSSA-N 0 0 421.522 3.834 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000103101246 969199548 /nfs/dbraw/zinc/19/95/48/969199548.db2.gz IISMJUKIPZWRAP-YUXJNANXSA-N 0 0 405.450 3.852 50 30 HHEARN COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000254412527 970572053 /nfs/dbraw/zinc/57/20/53/970572053.db2.gz WTFQXUKFNGMWIQ-QGZVFWFLSA-N 0 0 417.918 3.947 50 30 HHEARN COc1cc(C=NOCC(=O)N[C@@H]2CCCc3ccccc32)cc(Cl)c1OC ZINC000254411543 970572088 /nfs/dbraw/zinc/57/20/88/970572088.db2.gz GDNMWMOGQULVFJ-GOSISDBHSA-N 0 0 402.878 3.902 50 30 HHEARN S=C(NC[C@@H]1CCCO1)NN=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000254568149 970575379 /nfs/dbraw/zinc/57/53/79/970575379.db2.gz YFBKNVPZLSZELQ-KRWDZBQOSA-N 0 0 411.556 3.578 50 30 HHEARN CCOC(=O)c1cnn(-c2nnc(-c3ccccc3)c3ccccc32)c1N=CN(C)C ZINC000254625104 970576605 /nfs/dbraw/zinc/57/66/05/970576605.db2.gz TWEVJGHJRKOUTE-UHFFFAOYSA-N 0 0 414.469 3.881 50 30 HHEARN Cc1ccc(C=Nn2c(-c3ccc(O)c(C(N)=O)c3)csc2=NC2CC2)c(C)c1 ZINC000254744949 970577715 /nfs/dbraw/zinc/57/77/15/970577715.db2.gz JAWUPAZWTLEWJW-UHFFFAOYSA-N 0 0 406.511 3.583 50 30 HHEARN C=CCOc1ccccc1C=c1sc2nc(-c3oc4ccccc4c3C)nn2c1=O ZINC000254795955 970579981 /nfs/dbraw/zinc/57/99/81/970579981.db2.gz UGWIRIWVPPQONZ-UHFFFAOYSA-N 0 0 415.474 3.985 50 30 HHEARN N#Cc1c(NC(=O)CCN2CCN(c3ccccc3O)CC2)sc2c1CCCCC2 ZINC000007433830 132324470 /nfs/dbraw/zinc/32/44/70/132324470.db2.gz ZBZGJRTXNFPTHX-UHFFFAOYSA-N 0 0 424.570 3.745 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCSc3ccccc32)c1C#N ZINC000009911162 132344066 /nfs/dbraw/zinc/34/40/66/132344066.db2.gz KQVUHOHZDIHKJE-KRWDZBQOSA-N 0 0 410.543 3.706 50 30 HHEARN C#CCN(Cc1ccc(F)cc1)C(=O)CSc1nncn1-c1ccccc1CC ZINC000058062687 518259919 /nfs/dbraw/zinc/25/99/19/518259919.db2.gz JBPYJZWUFDYUJA-UHFFFAOYSA-N 0 0 408.502 3.723 50 30 HHEARN C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O ZINC000033286786 518264070 /nfs/dbraw/zinc/26/40/70/518264070.db2.gz VWSCXPGPPYAYLM-PDGQHHTCSA-N 0 0 410.426 3.513 50 30 HHEARN C#CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2cccc(F)c2)C1=O ZINC000032090852 518273909 /nfs/dbraw/zinc/27/39/09/518273909.db2.gz AAZDLVVGCMOFFO-QHCPKHFHSA-N 0 0 400.413 3.577 50 30 HHEARN C=C(C)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 ZINC000008193073 518609219 /nfs/dbraw/zinc/60/92/19/518609219.db2.gz ZCQRUHLUCHKADO-UHFFFAOYSA-N 0 0 406.479 3.627 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3sc(CC)cc3C(=O)OCC)cc2C1=O ZINC000032988001 518850884 /nfs/dbraw/zinc/85/08/84/518850884.db2.gz NHUUKGVFXPPHGF-UHFFFAOYSA-N 0 0 412.467 3.522 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)cc(C)c2)CC1=O ZINC000033320895 518869558 /nfs/dbraw/zinc/86/95/58/518869558.db2.gz GYQDGLPUFPGBLF-VQTJNVASSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000020719298 518876608 /nfs/dbraw/zinc/87/66/08/518876608.db2.gz LRGXJRPTNVXBND-HSZRJFAPSA-N 0 0 400.438 3.691 50 30 HHEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OCC)c1O ZINC000001006026 519124441 /nfs/dbraw/zinc/12/44/41/519124441.db2.gz CDKGLCWJAOLQRE-MHWRWJLKSA-N 0 0 405.472 3.507 50 30 HHEARN C=CCn1c(=O)c2c(ncn2[C@H](C)c2ccccc2)n(-c2ccccc2Cl)c1=O ZINC000034694127 519158857 /nfs/dbraw/zinc/15/88/57/519158857.db2.gz QTPQEMMGVXMKOC-OAHLLOKOSA-N 0 0 406.873 3.798 50 30 HHEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)NCCc1ccccc1 ZINC000001159200 519188440 /nfs/dbraw/zinc/18/84/40/519188440.db2.gz SGMXIRYDRFHGSX-UHFFFAOYSA-N 0 0 422.554 3.803 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc2c1=O ZINC000000784860 519213167 /nfs/dbraw/zinc/21/31/67/519213167.db2.gz RZUPQFBIXXXPQI-UHFFFAOYSA-N 0 0 415.902 3.975 50 30 HHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cccc(C)c2)c1C ZINC000064813526 519270017 /nfs/dbraw/zinc/27/00/17/519270017.db2.gz LHBLNFGPMBZHKI-UHFFFAOYSA-N 0 0 413.481 3.542 50 30 HHEARN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NC(C)=O ZINC000000636140 519271867 /nfs/dbraw/zinc/27/18/67/519271867.db2.gz MMXQCSAJVCDRIL-UHFFFAOYSA-N 0 0 406.467 3.562 50 30 HHEARN C=CCn1cnc2c1c(=O)n([C@H](C)c1ccccc1)c(=O)n2-c1cccc(Cl)c1 ZINC000034692905 519284088 /nfs/dbraw/zinc/28/40/88/519284088.db2.gz MQMKXKVSGFZMSR-OAHLLOKOSA-N 0 0 406.873 3.798 50 30 HHEARN CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001440749 519369163 /nfs/dbraw/zinc/36/91/63/519369163.db2.gz XVHLETKJUXVTSH-NRFANRHFSA-N 0 0 419.437 3.912 50 30 biogenic,in-vitro HHEARN CC(=O)N[C@H](CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 ZINC000025714120 519695375 /nfs/dbraw/zinc/69/53/75/519695375.db2.gz YMRGWXHUIDLKJG-HXUWFJFHSA-N 0 0 402.416 3.749 50 30 HHEARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCC#N)n(CCc1ccccc1)c2=O ZINC000033076907 519741717 /nfs/dbraw/zinc/74/17/17/519741717.db2.gz QOPRRXSHNIRVOJ-UHFFFAOYSA-N 0 0 420.538 3.641 50 30 HHEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)NCCc1ccccc1 ZINC000100749651 520032789 /nfs/dbraw/zinc/03/27/89/520032789.db2.gz JITNPGWQMHXNBN-UHFFFAOYSA-N 0 0 417.575 3.554 50 30 HHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1 ZINC000016737206 520327163 /nfs/dbraw/zinc/32/71/63/520327163.db2.gz JMRPCTGAUHCJQH-HXUWFJFHSA-N 0 0 413.445 3.575 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N\c3ccc(CC)cc3)C2=O)CC1 ZINC000019818432 520576115 /nfs/dbraw/zinc/57/61/15/520576115.db2.gz KPVYPDLNDMFHSV-WNAAXNPUSA-N 0 0 419.525 3.949 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000013127229 520859409 /nfs/dbraw/zinc/85/94/09/520859409.db2.gz AHAGIGOUHRWDSM-NRFANRHFSA-N 0 0 424.497 3.875 50 30 HHEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000012465625 520861008 /nfs/dbraw/zinc/86/10/08/520861008.db2.gz NOBKCJMWWDRNIK-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCC)nn32)cc1OC ZINC000020850836 521240463 /nfs/dbraw/zinc/24/04/63/521240463.db2.gz ZPRQPQFMXWFQDX-GOSISDBHSA-N 0 0 400.504 3.819 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C\c2cc(Br)ccc2F)cc1 ZINC000096792406 521973437 /nfs/dbraw/zinc/97/34/37/521973437.db2.gz REFGLUULNZUHSF-YHYXMXQVSA-N 0 0 412.280 3.735 50 30 HHEARN CCc1sc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1C ZINC000040134660 523077053 /nfs/dbraw/zinc/07/70/53/523077053.db2.gz PXXVDJFTYSOFNN-DYTRJAOYSA-N 0 0 405.545 3.684 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2OC)cc1 ZINC000102879932 523378299 /nfs/dbraw/zinc/37/82/99/523378299.db2.gz OWVQBDNHIORVOP-MRJHHRETSA-N 0 0 419.433 3.919 50 30 HHEARN CN(/N=C/c1ccc(OCc2ccccc2)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000001099754 523770608 /nfs/dbraw/zinc/77/06/08/523770608.db2.gz QCEZZMLQOAUFLG-HZHRSRAPSA-N 0 0 405.479 3.680 50 30 HHEARN CN1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1 ZINC000020548805 523997247 /nfs/dbraw/zinc/99/72/47/523997247.db2.gz ZUPBYFOESFUYFR-GZIVZEMBSA-N 0 0 412.906 3.531 50 30 HHEARN CCc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CSCC#N)cc1 ZINC000242339341 524039321 /nfs/dbraw/zinc/03/93/21/524039321.db2.gz ZHAFSYJNIFZKKI-SFHVURJKSA-N 0 0 403.548 3.626 50 30 HHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000102750571 524297403 /nfs/dbraw/zinc/29/74/03/524297403.db2.gz DRIPKEYYPUUHGC-LFVOPCPISA-N 0 0 424.453 3.913 50 30 HHEARN C[C@H](NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc2c(c1)OCCO2 ZINC000008825450 524978993 /nfs/dbraw/zinc/97/89/93/524978993.db2.gz WCJXNXROTIKYDL-HNNXBMFYSA-N 0 0 422.510 3.691 50 30 HHEARN COc1cccc(-c2csc(C3=C(N)N(c4ccc(N(C)C)cc4)CC3=O)n2)c1 ZINC000034769510 525717279 /nfs/dbraw/zinc/71/72/79/525717279.db2.gz FCWYWONPBUTBFF-UHFFFAOYSA-N 0 0 406.511 3.601 50 30 HHEARN Cc1ccc(/N=C2/S/C(=C\c3cn(CC(N)=O)c4ccccc34)C(=O)N2C)cc1 ZINC000007457089 525970551 /nfs/dbraw/zinc/97/05/51/525970551.db2.gz UCDGJNGKNOUTRS-YVQDBNNVSA-N 0 0 404.495 3.669 50 30 HHEARN N#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc21)c1cccc(C(F)(F)F)c1 ZINC000009714467 526450947 /nfs/dbraw/zinc/45/09/47/526450947.db2.gz ZETGTTJDYDARQN-UHFFFAOYSA-N 0 0 416.359 3.685 50 30 HHEARN N#Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000032868785 526660479 /nfs/dbraw/zinc/66/04/79/526660479.db2.gz QUMWBEVHDVHCDG-UHFFFAOYSA-N 0 0 423.519 3.619 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C[C@H]2CCCO2)CC1 ZINC000023805947 526750768 /nfs/dbraw/zinc/75/07/68/526750768.db2.gz XCFUXXUDPLOMQV-LJQANCHMSA-N 0 0 407.539 3.646 50 30 HHEARN NC(=CC(=O)Nc1ccccc1)NOC(=O)c1cccc(OCc2ccccc2)c1 ZINC000040157184 526812113 /nfs/dbraw/zinc/81/21/13/526812113.db2.gz QNRKAZOSIWOKOZ-UHFFFAOYSA-N 0 0 403.438 3.723 50 30 HHEARN Cc1nc(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)sc1CC(N)=O ZINC000032871396 527023448 /nfs/dbraw/zinc/02/34/48/527023448.db2.gz KHNUOCOLAMJSRQ-HVOBPNNYSA-N 0 0 415.584 3.841 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1cccc(F)c1 ZINC000032973738 527621968 /nfs/dbraw/zinc/62/19/68/527621968.db2.gz HKSYJLQTIDWQSG-UHFFFAOYSA-N 0 0 407.493 3.925 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)CCO2 ZINC000001032646 557148202 /nfs/dbraw/zinc/14/82/02/557148202.db2.gz OUIIKVHQFHQMDL-KSFYIVLOSA-N 0 0 405.450 3.749 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c(OC)c1OC ZINC000001473726 557269832 /nfs/dbraw/zinc/26/98/32/557269832.db2.gz UFZAGZFJXFHTAW-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002055214 557302151 /nfs/dbraw/zinc/30/21/51/557302151.db2.gz IHTRZFUDWFIBQH-FQEVSTJZSA-N 0 0 409.482 3.806 50 30 HHEARN CC(=O)O[C@H](C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccccc1)c1ccccc1 ZINC000002346096 557338764 /nfs/dbraw/zinc/33/87/64/557338764.db2.gz PRXIZIVNNUSXDJ-FQEVSTJZSA-N 0 0 417.469 3.614 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000002755712 557380105 /nfs/dbraw/zinc/38/01/05/557380105.db2.gz YUDUYEWSDBMQAQ-GOSISDBHSA-N 0 0 409.404 3.863 50 30 HHEARN O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000002840571 557400573 /nfs/dbraw/zinc/40/05/73/557400573.db2.gz VDJWINPMHQSUKW-UHFFFAOYSA-N 0 0 406.630 3.563 50 30 HHEARN Cc1ccc(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)cc1C ZINC000002960049 557431384 /nfs/dbraw/zinc/43/13/84/557431384.db2.gz KTRVPVWWHBODEX-FOKLQQMPSA-N 0 0 415.291 3.997 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1 ZINC000004471855 557556715 /nfs/dbraw/zinc/55/67/15/557556715.db2.gz OAFYWZHATGGDBU-SLNYWTKHSA-N 0 0 401.463 3.815 50 30 HHEARN CC(C)NC(=O)c1ccccc1NC(=O)CO/N=C\c1ccc(Br)cc1 ZINC000004480875 557558439 /nfs/dbraw/zinc/55/84/39/557558439.db2.gz JKMWRDRFOGBPBY-NHDPSOOVSA-N 0 0 418.291 3.577 50 30 HHEARN CCOC(=O)COc1cc(Br)c(C=NNc2ccccc2)cc1OC ZINC000004646912 557575015 /nfs/dbraw/zinc/57/50/15/557575015.db2.gz ZKGXGWRXSMXISW-RGVLZGJSSA-N 0 0 407.264 3.846 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] ZINC000004687727 557581140 /nfs/dbraw/zinc/58/11/40/557581140.db2.gz DLKBLTSGAPGIEO-OAQYLSRUSA-N 0 0 409.486 3.884 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1OC ZINC000004986670 557620865 /nfs/dbraw/zinc/62/08/65/557620865.db2.gz SCSVAMRECPYAAV-NVXWUHKLSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)cc2OC)c1 ZINC000004987338 557621409 /nfs/dbraw/zinc/62/14/09/557621409.db2.gz CFVGJLDTGHQKGN-BEFAXECRSA-N 0 0 407.466 3.717 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000005013465 557625539 /nfs/dbraw/zinc/62/55/39/557625539.db2.gz XGEUUWGTTNKQQR-QGZVFWFLSA-N 0 0 416.271 3.674 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)ccc1O ZINC000005445620 557654158 /nfs/dbraw/zinc/65/41/58/557654158.db2.gz QCDYLNIOAOLICA-HXUWFJFHSA-N 0 0 402.406 3.579 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000005465729 557655384 /nfs/dbraw/zinc/65/53/84/557655384.db2.gz WBABWPJZPOFNOA-JOCHJYFZSA-N 0 0 419.481 3.705 50 30 HHEARN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc2ccccc21 ZINC000005518980 557659430 /nfs/dbraw/zinc/65/94/30/557659430.db2.gz UBEJOKYDDFOGFX-MEGCXXLRSA-N 0 0 404.451 3.912 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)o2)cc1 ZINC000005565096 557662192 /nfs/dbraw/zinc/66/21/92/557662192.db2.gz BWXFMHYNIOPZMP-FXAWDEMLSA-N 0 0 411.454 3.744 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000005593790 557663808 /nfs/dbraw/zinc/66/38/08/557663808.db2.gz AZABHEKDQSHBMW-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864562 557677923 /nfs/dbraw/zinc/67/79/23/557677923.db2.gz HEGOJILFEHWNDA-INIZCTEOSA-N 0 0 410.543 3.758 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864570 557677958 /nfs/dbraw/zinc/67/79/58/557677958.db2.gz FTGSSACNKDXGKV-AWEZNQCLSA-N 0 0 412.471 3.601 50 30 HHEARN Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)c1 ZINC000002367931 557698438 /nfs/dbraw/zinc/69/84/38/557698438.db2.gz RRRHLRCGXKZNJE-FQEVSTJZSA-N 0 0 406.511 3.967 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1 ZINC000006381215 557700827 /nfs/dbraw/zinc/70/08/27/557700827.db2.gz QTPNFUYRMCEHSD-OYHNWAKOSA-N 0 0 421.493 3.797 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000006498886 557705385 /nfs/dbraw/zinc/70/53/85/557705385.db2.gz VVSJGWKRJNXKKF-NRFANRHFSA-N 0 0 424.497 3.731 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000008996672 557818055 /nfs/dbraw/zinc/81/80/55/557818055.db2.gz MANIPKBHCWHTLE-GOSISDBHSA-N 0 0 411.458 3.752 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009015241 557819363 /nfs/dbraw/zinc/81/93/63/557819363.db2.gz NLUBJGSVUDYSMD-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000009412211 557841812 /nfs/dbraw/zinc/84/18/12/557841812.db2.gz YZVYLKFSYHLKHB-HXUWFJFHSA-N 0 0 421.405 3.731 50 30 HHEARN COc1cc(OC)c(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000019849094 558295142 /nfs/dbraw/zinc/29/51/42/558295142.db2.gz DMKSHFAGRCBKDW-OEAKJJBVSA-N 0 0 403.910 3.518 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000020028960 558323347 /nfs/dbraw/zinc/32/33/47/558323347.db2.gz UJNPDSQLJPFCOY-LSKLOWJMSA-N 0 0 417.889 3.516 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 ZINC000020071775 558330922 /nfs/dbraw/zinc/33/09/22/558330922.db2.gz MRKFYGGLDJUUSD-GCCSSPINSA-N 0 0 416.846 3.851 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000012385048 558393910 /nfs/dbraw/zinc/39/39/10/558393910.db2.gz STQPJPZIRQQOBU-FOPRYUNUSA-N 0 0 407.426 3.826 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000012417610 558402632 /nfs/dbraw/zinc/40/26/32/558402632.db2.gz SMSXCNSRDBBQBP-ABKXIKBNSA-N 0 0 408.380 3.582 50 30 HHEARN Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccs1 ZINC000010709621 558423757 /nfs/dbraw/zinc/42/37/57/558423757.db2.gz OTFHHROHWXUHKV-UHFFFAOYSA-N 0 0 401.492 3.722 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1C#N ZINC000010711153 558425589 /nfs/dbraw/zinc/42/55/89/558425589.db2.gz SBLLRYBSOVXHNZ-OGHNNQOOSA-N 0 0 401.532 3.650 50 30 HHEARN COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(Br)c1O ZINC000012561360 558428045 /nfs/dbraw/zinc/42/80/45/558428045.db2.gz KIYXXGUWSNFJGO-LPYMAVHISA-N 0 0 418.335 3.623 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc([N+](=O)[O-])cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000013300416 558529444 /nfs/dbraw/zinc/52/94/44/558529444.db2.gz HWPQRUOMWWBCDT-UHFFFAOYSA-N 0 0 420.429 3.731 50 30 HHEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccccc1Cl ZINC000004422737 558534004 /nfs/dbraw/zinc/53/40/04/558534004.db2.gz KHACIHVALBXPHI-SSDVNMTOSA-N 0 0 413.865 3.550 50 30 HHEARN O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000013496570 558535065 /nfs/dbraw/zinc/53/50/65/558535065.db2.gz YQGHHWGICCEGMZ-HKWRFOASSA-N 0 0 405.431 3.799 50 30 HHEARN Cc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000013546381 558537941 /nfs/dbraw/zinc/53/79/41/558537941.db2.gz UQYZLXYJBJDVSW-HAHDFKILSA-N 0 0 410.543 3.781 50 30 HHEARN CC1=C2C(=NC3=C(C(=O)CCC3)[C@H]2c2ccc(C#N)cc2)N(c2nc(C)cc(C)n2)N1 ZINC000014077518 558618055 /nfs/dbraw/zinc/61/80/55/558618055.db2.gz FOHCZVZTAWMQAP-NRFANRHFSA-N 0 0 410.481 3.767 50 30 HHEARN COc1ccc(-c2cnnc(N=NCc3cc(Br)ccc3OC)n2)cc1 ZINC000015016805 558702433 /nfs/dbraw/zinc/70/24/33/558702433.db2.gz DSKQIDBLWKKFTN-KEBDBYFISA-N 0 0 414.263 3.764 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1 ZINC000015951928 558763721 /nfs/dbraw/zinc/76/37/21/558763721.db2.gz CYDFENVTDMVTKF-KRWDZBQOSA-N 0 0 415.287 3.723 50 30 HHEARN N#C[C@@H](OC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)C1CC1 ZINC000072310810 558777929 /nfs/dbraw/zinc/77/79/29/558777929.db2.gz AANJRHJHZNPNJV-OAHLLOKOSA-N 0 0 403.232 3.682 50 30 HHEARN NS(=O)(=O)c1ccc(NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1 ZINC000016427902 558790761 /nfs/dbraw/zinc/79/07/61/558790761.db2.gz QHNGQEPQSZRBQR-KEBDBYFISA-N 0 0 420.834 3.602 50 30 HHEARN COc1ccc([C@H]2CC(=O)c3cc(C#N)c(=O)n(-c4ccc(C)cc4)c3C2)cc1OC ZINC000032985457 558805817 /nfs/dbraw/zinc/80/58/17/558805817.db2.gz BDWYPBXVQCIYNB-QGZVFWFLSA-N 0 0 414.461 3.948 50 30 HHEARN O=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1 ZINC000017044315 558812759 /nfs/dbraw/zinc/81/27/59/558812759.db2.gz XUCNSIRQCBFBHF-UODIDJSMSA-N 0 0 420.505 3.934 50 30 HHEARN Cc1cc(C)nc(/N=C(/NS(=O)(=O)c2ccccc2)N2CCCc3ccccc32)n1 ZINC000017196515 558825403 /nfs/dbraw/zinc/82/54/03/558825403.db2.gz MTPFSPSXDVBWHF-UHFFFAOYSA-N 0 0 421.526 3.512 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000017860270 558828440 /nfs/dbraw/zinc/82/84/40/558828440.db2.gz QQBBAHFEJJAFNO-FQEVSTJZSA-N 0 0 415.405 3.768 50 30 HHEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000018153368 558832268 /nfs/dbraw/zinc/83/22/68/558832268.db2.gz YMUJDIUDOXNYRO-QFIPXVFZSA-N 0 0 417.465 3.725 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 ZINC000013570411 558844350 /nfs/dbraw/zinc/84/43/50/558844350.db2.gz MHWUCRZQIKZQSQ-NRFANRHFSA-N 0 0 415.449 3.654 50 30 HHEARN COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2cccc(Cl)c2)CS3)cc1 ZINC000013689062 558854981 /nfs/dbraw/zinc/85/49/81/558854981.db2.gz APIJOAUFLQBPSA-UHFFFAOYSA-N 0 0 410.886 3.971 50 30 HHEARN Cc1ccc(C)c(SCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1 ZINC000033040716 558869887 /nfs/dbraw/zinc/86/98/87/558869887.db2.gz WUPTVCSJNSXGEK-UHFFFAOYSA-N 0 0 419.554 3.784 50 30 HHEARN c1ccc2c(c1)nc(CCCCc1nc3ccccc3n1C[C@@H]1CO1)n2C[C@@H]1CO1 ZINC000013814436 558884424 /nfs/dbraw/zinc/88/44/24/558884424.db2.gz GYTBTFCDLXZQGF-QZTJIDSGSA-N 0 0 402.498 3.749 50 30 HHEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000019637880 558947421 /nfs/dbraw/zinc/94/74/21/558947421.db2.gz AGJKYZNJMYHPFT-IBGZPJMESA-N 0 0 415.486 3.632 50 30 HHEARN N#CC1(C#N)[C@H]2C=Cc3ncccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000004733209 559033491 /nfs/dbraw/zinc/03/34/91/559033491.db2.gz KJMPHWXVLNAGOD-ZLNRFVROSA-N 0 0 403.445 3.761 50 30 HHEARN Oc1ccccc1CN=Nc1nc(N2CCCCCC2)nc(N2CCCCCC2)n1 ZINC000004737534 559041289 /nfs/dbraw/zinc/04/12/89/559041289.db2.gz ZKZIJDAUUJJJOI-HAVVHWLPSA-N 0 0 409.538 3.784 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000009235384 559070700 /nfs/dbraw/zinc/07/07/00/559070700.db2.gz VYPMDAJDBMWRSE-MRXNPFEDSA-N 0 0 420.259 3.657 50 30 HHEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 ZINC000097950733 559124819 /nfs/dbraw/zinc/12/48/19/559124819.db2.gz VWMHNWKSNXKBDZ-UHFFFAOYSA-N 0 0 400.548 3.729 50 30 HHEARN N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2N2CCSCC2)c1 ZINC000071775306 559147040 /nfs/dbraw/zinc/14/70/40/559147040.db2.gz WMUBMDAZZHIFGI-UHFFFAOYSA-N 0 0 413.499 3.632 50 30 HHEARN CCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000102296265 559149780 /nfs/dbraw/zinc/14/97/80/559149780.db2.gz CAJMPVHGANOFCW-XVNZRVQQSA-N 0 0 422.533 3.895 50 30 HHEARN N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1CN1CCOCC1 ZINC000023907686 559185185 /nfs/dbraw/zinc/18/51/85/559185185.db2.gz YLJYEMPRONCQJO-UHFFFAOYSA-N 0 0 411.505 3.987 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O ZINC000004943159 559214258 /nfs/dbraw/zinc/21/42/58/559214258.db2.gz LUBHWVWMVXKBKG-IBGZPJMESA-N 0 0 416.525 3.980 50 30 HHEARN CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000005009247 559227713 /nfs/dbraw/zinc/22/77/13/559227713.db2.gz RRGGJUQRKSITAB-UHFFFAOYSA-N 0 0 407.495 3.826 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)c(C)c1 ZINC000005027668 559230489 /nfs/dbraw/zinc/23/04/89/559230489.db2.gz MPQWHZFRWIOHKY-NRFANRHFSA-N 0 0 424.497 3.794 50 30 HHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)N1CCc2ccccc21 ZINC000005106750 559245948 /nfs/dbraw/zinc/24/59/48/559245948.db2.gz WBNNGOVMQCUGNF-UHFFFAOYSA-N 0 0 416.506 3.745 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)o1 ZINC000000797774 559279858 /nfs/dbraw/zinc/27/98/58/559279858.db2.gz YMLZMICHQYBXJJ-OAHLLOKOSA-N 0 0 400.228 3.784 50 30 HHEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000626593 560178553 /nfs/dbraw/zinc/17/85/53/560178553.db2.gz XPGFHNDBGHFQQE-SFHVURJKSA-N 0 0 405.878 3.974 50 30 biogenic,in-vitro HHEARN C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccccc1OC ZINC000005214395 560542843 /nfs/dbraw/zinc/54/28/43/560542843.db2.gz SSDXNXKFOMOXIA-IQZBWDKASA-N 0 0 409.511 3.766 50 30 HHEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCCC4)ccc3C2=O)c1OC ZINC000005324760 560565151 /nfs/dbraw/zinc/56/51/51/560565151.db2.gz KDYCINZJPNFGIP-BKUYFWCQSA-N 0 0 423.465 3.711 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@H]2c1ccco1 ZINC000005345929 560570167 /nfs/dbraw/zinc/57/01/67/560570167.db2.gz BRZXJMYGSVALEJ-SFHVURJKSA-N 0 0 413.437 3.947 50 30 HHEARN N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCCCC1 ZINC000002441756 560584885 /nfs/dbraw/zinc/58/48/85/560584885.db2.gz KXJSUQINPIJMBV-ZROIWOOFSA-N 0 0 400.485 3.531 50 30 HHEARN CN1C(=O)[C@](C)(CC=O)C=C2c3cccc4c3[C@@H](CN4C(=O)c3ccccc3)C[C@H]21 ZINC000004666935 560610837 /nfs/dbraw/zinc/61/08/37/560610837.db2.gz YARYGQYMBLIBQV-IUBQTAPSSA-N 0 0 400.478 3.654 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000005164424 560737032 /nfs/dbraw/zinc/73/70/32/560737032.db2.gz UCTSFUMCGKDVKP-XOEOCAAJSA-N 0 0 409.445 3.526 50 30 HHEARN C#CCn1c2ccc([N+](=O)[O-])cc2s/c1=N\C(=O)c1ccc(Br)s1 ZINC000100875438 560761646 /nfs/dbraw/zinc/76/16/46/560761646.db2.gz LSLJMJHWVLUNOT-ICFOKQHNSA-N 0 0 422.285 3.809 50 30 HHEARN C=CCn1c2c(cccc2F)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100877814 560761879 /nfs/dbraw/zinc/76/18/79/560761879.db2.gz WCJYNJDHYDABDK-XDOYNYLZSA-N 0 0 402.447 3.795 50 30 HHEARN Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1 ZINC000100902428 560762359 /nfs/dbraw/zinc/76/23/59/560762359.db2.gz SCCVBVDBZZPXOQ-JROKQLJMSA-N 0 0 420.943 3.564 50 30 HHEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cccc(SC)c1 ZINC000101041500 560766938 /nfs/dbraw/zinc/76/69/38/560766938.db2.gz CEZVHYQXLVKMKC-VXPUYCOJSA-N 0 0 418.565 3.755 50 30 HHEARN CCCCCC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000018122222 560778381 /nfs/dbraw/zinc/77/83/81/560778381.db2.gz NPGGEIXTXOYNEA-UHFFFAOYSA-N 0 0 417.575 3.883 50 30 HHEARN CC(=[NH+]C[C@@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000018157470 560780444 /nfs/dbraw/zinc/78/04/44/560780444.db2.gz YXSKUQYORQJZQY-ZOCVZFIWSA-N 0 0 410.421 3.782 50 30 HHEARN Nc1nc2n(n1)[C@H](c1ccnc3ccccc31)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200407 560782981 /nfs/dbraw/zinc/78/29/81/560782981.db2.gz MUHHNGYNAIUPLV-MPBGBICISA-N 0 0 414.494 3.886 50 30 HHEARN C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1nc(-c2ccccc2)cs1 ZINC000101099518 560785935 /nfs/dbraw/zinc/78/59/35/560785935.db2.gz GHHPNYASHLZWBJ-HDICACEKSA-N 0 0 423.538 3.894 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102523346 560816052 /nfs/dbraw/zinc/81/60/52/560816052.db2.gz JPXBJDFNPMAQJM-LFVOPCPISA-N 0 0 401.378 3.616 50 30 HHEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000102576879 560816688 /nfs/dbraw/zinc/81/66/88/560816688.db2.gz CQLOXAKHFMNZFR-FTFAEBDGSA-N 0 0 412.964 3.522 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000102713755 560823142 /nfs/dbraw/zinc/82/31/42/560823142.db2.gz QSYLREMGTMFJBN-LFVOPCPISA-N 0 0 401.422 3.502 50 30 HHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)C1 ZINC000102753342 560825753 /nfs/dbraw/zinc/82/57/53/560825753.db2.gz JMNZQKQCZMXZDL-YOEHRIQHSA-N 0 0 412.540 3.966 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102858543 560831193 /nfs/dbraw/zinc/83/11/93/560831193.db2.gz OJMGOLHPPPOZAZ-YDJIHCHBSA-N 0 0 415.405 3.925 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859857 560831315 /nfs/dbraw/zinc/83/13/15/560831315.db2.gz FDCYQNKGAQGSRZ-SELCWUDQSA-N 0 0 421.434 3.673 50 30 HHEARN O=C(c1ccccc1)C1=C(C(F)(F)F)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102904763 560835031 /nfs/dbraw/zinc/83/50/31/560835031.db2.gz BBSXZQIECKYMRH-AWEZNQCLSA-N 0 0 407.373 3.813 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000104081717 560847985 /nfs/dbraw/zinc/84/79/85/560847985.db2.gz JAGWWPNQILGWSB-NHFXJNLRSA-N 0 0 416.389 3.927 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1 ZINC000104183687 560849249 /nfs/dbraw/zinc/84/92/49/560849249.db2.gz KECMGTXPUAPFFM-MRJHHRETSA-N 0 0 418.424 3.851 50 30 HHEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(O)cc1 ZINC000044859095 560897537 /nfs/dbraw/zinc/89/75/37/560897537.db2.gz FRFDYNTWMSPDSN-NRFANRHFSA-N 0 0 400.438 3.863 50 30 HHEARN COc1cc(OC)cc(C(=O)N/C(=N/c2cccc(Cl)c2)NCc2ccncc2)c1 ZINC000045940659 568421979 /nfs/dbraw/zinc/42/19/79/568421979.db2.gz WQTBZLMDVSFOJV-UHFFFAOYSA-N 0 0 424.888 3.960 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2)ccc1C ZINC000046125207 568428449 /nfs/dbraw/zinc/42/84/49/568428449.db2.gz KQIURJMNIMZXEH-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cc(C)ccc2OC)c1 ZINC000046126549 568428675 /nfs/dbraw/zinc/42/86/75/568428675.db2.gz JIGFBSMFRBEAIQ-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(C)c2)NCc2cccnc2)c1 ZINC000046127954 568428913 /nfs/dbraw/zinc/42/89/13/568428913.db2.gz BDSWKAGTWAFNPH-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cc(OC)cc(OC)c2)c1 ZINC000046128428 568428983 /nfs/dbraw/zinc/42/89/83/568428983.db2.gz CRLUAQVWQXRNIN-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cc(C)ccc2OC)c1 ZINC000046128338 568428990 /nfs/dbraw/zinc/42/89/90/568428990.db2.gz GMHFWDMVKXXTSX-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(C)cc2)NCc2cccnc2)cc(OC)c1 ZINC000046128424 568429048 /nfs/dbraw/zinc/42/90/48/568429048.db2.gz YPIJLYZPLRBQJW-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1 ZINC000046129666 568429242 /nfs/dbraw/zinc/42/92/42/568429242.db2.gz MWURWHHAGOSKFC-NRFANRHFSA-N 0 0 408.502 3.639 50 30 HHEARN CN(C)c1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131699 568429510 /nfs/dbraw/zinc/42/95/10/568429510.db2.gz DOFIXFXMLJKLGY-QGZVFWFLSA-N 0 0 418.900 3.922 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2C)c1 ZINC000046131682 568429526 /nfs/dbraw/zinc/42/95/26/568429526.db2.gz SNYHDLVDLJYCMF-HXUWFJFHSA-N 0 0 408.502 3.639 50 30 HHEARN CC[C@H](C)c1ccc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)cc1 ZINC000046140705 568429991 /nfs/dbraw/zinc/42/99/91/568429991.db2.gz ZOKSCNJXFUSDOQ-IBGZPJMESA-N 0 0 408.546 3.730 50 30 HHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(C)C)c2)cc1 ZINC000046140732 568430170 /nfs/dbraw/zinc/43/01/70/568430170.db2.gz MHGWDYSCQOLTHY-UHFFFAOYSA-N 0 0 408.546 3.649 50 30 HHEARN N#Cc1c(F)cccc1NCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 ZINC000048277122 568435653 /nfs/dbraw/zinc/43/56/53/568435653.db2.gz ZOZKQAULEDRBKL-UHFFFAOYSA-N 0 0 415.428 3.985 50 30 HHEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1 ZINC000048324797 568438345 /nfs/dbraw/zinc/43/83/45/568438345.db2.gz JAGVSPIPDKYNJE-JBYIUTFZSA-N 0 0 401.526 3.823 50 30 HHEARN N#Cc1ccc(CSCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000048332357 568440027 /nfs/dbraw/zinc/44/00/27/568440027.db2.gz GNDNTNIDFHFPIZ-UHFFFAOYSA-N 0 0 420.460 3.554 50 30 HHEARN Cc1ccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)cc1 ZINC000049420921 568450446 /nfs/dbraw/zinc/45/04/46/568450446.db2.gz WRFIYPLDNRFKQK-UHFFFAOYSA-N 0 0 404.451 3.724 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc(CC)cc2c1=O ZINC000000641504 568456838 /nfs/dbraw/zinc/45/68/38/568456838.db2.gz OQPKDGHGLJVEQM-UHFFFAOYSA-N 0 0 415.540 3.946 50 30 HHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])c1C#N ZINC000012262947 568456897 /nfs/dbraw/zinc/45/68/97/568456897.db2.gz BTDLEEPTAKVYLL-UHFFFAOYSA-N 0 0 424.457 3.724 50 30 HHEARN C=CCN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)NC1=S ZINC000000660652 568460118 /nfs/dbraw/zinc/46/01/18/568460118.db2.gz VCAQTPKZYOKPSY-XDHOZWIPSA-N 0 0 403.463 3.790 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccccc1O ZINC000002851118 568510538 /nfs/dbraw/zinc/51/05/38/568510538.db2.gz RTFIQVMOXUDEKD-UHFFFAOYSA-N 0 0 410.499 3.966 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CCN(C)C4)OCO3)cc1 ZINC000020112597 568588744 /nfs/dbraw/zinc/58/87/44/568588744.db2.gz ZSJPTVIMBNUJAN-JXMROGBWSA-N 0 0 407.466 3.873 50 30 biogenic HHEARN COc1cc([C@@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)cc(OC)c1OC ZINC000020150233 568590681 /nfs/dbraw/zinc/59/06/81/568590681.db2.gz PNTVRRBWIBANLT-NSHDSACASA-N 0 0 424.482 3.559 50 30 HHEARN C#CCOc1c(CC=C)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC ZINC000002995534 568608927 /nfs/dbraw/zinc/60/89/27/568608927.db2.gz ARVOPSHFEKSBES-QNGOZBTKSA-N 0 0 416.502 3.596 50 30 HHEARN C=CCOc1ccc(CN[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)cc1Cl ZINC000095450117 568613980 /nfs/dbraw/zinc/61/39/80/568613980.db2.gz PXSLOUDYXDLCFO-HNNXBMFYSA-N 0 0 402.886 3.950 50 30 HHEARN Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(c4cccc(C#N)n4)CC3)cc2)n1 ZINC000095499921 568635067 /nfs/dbraw/zinc/63/50/67/568635067.db2.gz JUYNHFWOJPEQEN-UHFFFAOYSA-N 0 0 400.486 3.611 50 30 HHEARN COCCOc1ccc(C(=O)/C=C\c2cc3ccccc3nc2N2CCOCC2)cc1 ZINC000096130157 568701906 /nfs/dbraw/zinc/70/19/06/568701906.db2.gz IDWHYBNKIIKPPL-FLIBITNWSA-N 0 0 418.493 3.993 50 30 HHEARN C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000096279790 568717679 /nfs/dbraw/zinc/71/76/79/568717679.db2.gz UBQLFSDCXIYTKU-FQEVSTJZSA-N 0 0 417.937 3.895 50 30 HHEARN CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N ZINC000012421157 568720187 /nfs/dbraw/zinc/72/01/87/568720187.db2.gz AKAVPPYZSFHRNW-UHFFFAOYSA-N 0 0 422.510 3.634 50 30 HHEARN C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c32)C1 ZINC000000935809 568750942 /nfs/dbraw/zinc/75/09/42/568750942.db2.gz WTJREGJTHBEYHZ-NSHDSACASA-N 0 0 424.551 3.643 50 30 HHEARN C=C(C)Cn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000984864 568760540 /nfs/dbraw/zinc/76/05/40/568760540.db2.gz BIWHWUDYGPAYCC-UHFFFAOYSA-N 0 0 408.545 3.541 50 30 HHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2C)cc1 ZINC000001012390 568763082 /nfs/dbraw/zinc/76/30/82/568763082.db2.gz BALKQDJKCNJPQX-NOQVSKCTSA-N 0 0 412.467 3.811 50 30 HHEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1O ZINC000096901047 568765073 /nfs/dbraw/zinc/76/50/73/568765073.db2.gz NWVUVOGEDPCEBQ-IBGZPJMESA-N 0 0 403.438 3.857 50 30 HHEARN N#Cc1c(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cn2ccccc12 ZINC000022318075 568766186 /nfs/dbraw/zinc/76/61/86/568766186.db2.gz RMJCZUDWSWQWMP-QHCPKHFHSA-N 0 0 400.482 3.591 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000001085006 568768061 /nfs/dbraw/zinc/76/80/61/568768061.db2.gz OFTRQYKHKYYKHL-AWEZNQCLSA-N 0 0 406.276 3.549 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1 ZINC000001104800 568770088 /nfs/dbraw/zinc/77/00/88/568770088.db2.gz BFRSVXFGAHNYNC-NSHDSACASA-N 0 0 413.524 3.643 50 30 HHEARN Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1[N+](=O)[O-] ZINC000002781628 568808330 /nfs/dbraw/zinc/80/83/30/568808330.db2.gz OFOYCZOABSYURM-LLVKDONJSA-N 0 0 401.492 3.973 50 30 HHEARN CC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002783750 568808358 /nfs/dbraw/zinc/80/83/58/568808358.db2.gz COWHODSSMYYRCO-MRXNPFEDSA-N 0 0 424.555 3.984 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2c3ccccc3CC[C@@H]2C)c1C#N ZINC000226532673 568814204 /nfs/dbraw/zinc/81/42/04/568814204.db2.gz PRMPYDXAKVGHSO-OXJNMPFZSA-N 0 0 406.530 3.935 50 30 HHEARN Cn1ncc(C#N)c1NC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 ZINC000002887003 568814369 /nfs/dbraw/zinc/81/43/69/568814369.db2.gz UUEPGQQVZMCJFG-UHFFFAOYSA-N 0 0 419.448 3.921 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005860965 568826272 /nfs/dbraw/zinc/82/62/72/568826272.db2.gz YLCPHAINVIVQAW-KRWDZBQOSA-N 0 0 410.543 3.901 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C\c2ccc(OC)cc2)cc1 ZINC000005907485 568829150 /nfs/dbraw/zinc/82/91/50/568829150.db2.gz JFOGKGNZTTYWGG-NVNXTCNLSA-N 0 0 412.511 3.710 50 30 HHEARN Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(C#Cc4ccccn4)c3)cnc12 ZINC000012527867 568843783 /nfs/dbraw/zinc/84/37/83/568843783.db2.gz SQXLSOLJYXNERR-UHFFFAOYSA-N 0 0 408.461 3.529 50 30 HHEARN COC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F ZINC000003047640 568849204 /nfs/dbraw/zinc/84/92/04/568849204.db2.gz MPOWIJBNOKYNGQ-FPLPWBNLSA-N 0 0 420.746 3.955 50 30 HHEARN Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003329264 568881694 /nfs/dbraw/zinc/88/16/94/568881694.db2.gz QFAWJQQFPOMPTB-UHFFFAOYSA-N 0 0 405.410 3.538 50 30 HHEARN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000334157044 568885675 /nfs/dbraw/zinc/88/56/75/568885675.db2.gz SLGXACOLEOTWSQ-UHFFFAOYSA-O 0 0 406.491 3.834 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(F)cc1 ZINC000003405701 568897167 /nfs/dbraw/zinc/89/71/67/568897167.db2.gz BRPATECCXZUKFR-UHFFFAOYSA-N 0 0 407.474 3.879 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Br)cc1 ZINC000003455135 568906319 /nfs/dbraw/zinc/90/63/19/568906319.db2.gz AWMIOUGKIPGGIN-UHFFFAOYSA-N 0 0 407.337 3.608 50 30 HHEARN N#Cc1cn(Cc2nc(-c3cc(Br)cs3)no2)c2ccccc2c1=O ZINC000058315250 568911035 /nfs/dbraw/zinc/91/10/35/568911035.db2.gz WDZGCUCSAZMFPH-UHFFFAOYSA-N 0 0 413.256 3.795 50 30 HHEARN CCc1cc(SCC(=O)NC(=O)NCCC(C)C)n2c3ccccc3nc2c1C#N ZINC000012694893 568916044 /nfs/dbraw/zinc/91/60/44/568916044.db2.gz BIXJLLBKHNNUQI-UHFFFAOYSA-N 0 0 423.542 3.886 50 30 HHEARN C=CCn1c(=O)c2nc(C(=O)N3CCC(F)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000072418889 568920502 /nfs/dbraw/zinc/92/05/02/568920502.db2.gz YMSDQQXQFGNEJG-UHFFFAOYSA-N 0 0 414.868 3.577 50 30 HHEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2C)c(OC)c1 ZINC000004181940 568928021 /nfs/dbraw/zinc/92/80/21/568928021.db2.gz QYBRJTSISQCIES-SSDVNMTOSA-N 0 0 419.445 3.836 50 30 HHEARN N#Cc1ccc(NC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000031662392 568928957 /nfs/dbraw/zinc/92/89/57/568928957.db2.gz VBPDRXQKTMKSAE-UHFFFAOYSA-N 0 0 422.876 3.611 50 30 HHEARN CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004083822 568939548 /nfs/dbraw/zinc/93/95/48/568939548.db2.gz WREGFCMXQZDLER-PDUMRIMRSA-N 0 0 402.531 3.772 50 30 biogenic HHEARN COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000001430133 568939621 /nfs/dbraw/zinc/93/96/21/568939621.db2.gz LALQTMLARQLMOK-OALUTQOASA-N 0 0 420.509 3.897 50 30 HHEARN Cc1cccc2c1ncc(C#N)c2N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C ZINC000084230209 568945017 /nfs/dbraw/zinc/94/50/17/568945017.db2.gz OHDQLWYEPKSCTB-INIZCTEOSA-N 0 0 413.481 3.615 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4OC)nn32)cc1 ZINC000004279845 568958554 /nfs/dbraw/zinc/95/85/54/568958554.db2.gz MEIMNEAZCCWJKA-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c(C)c2c1 ZINC000007981869 568963813 /nfs/dbraw/zinc/96/38/13/568963813.db2.gz INFAMNXGVQBBFT-UHFFFAOYSA-N 0 0 410.401 3.993 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(C)cc1 ZINC000004814805 568964419 /nfs/dbraw/zinc/96/44/19/568964419.db2.gz FYOYMOVCCWYQIO-UHFFFAOYSA-N 0 0 412.544 3.899 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1OC ZINC000005478374 568965327 /nfs/dbraw/zinc/96/53/27/568965327.db2.gz YDZVAFKBUSOCAT-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1 ZINC000006748088 568968638 /nfs/dbraw/zinc/96/86/38/568968638.db2.gz NCWPMEMCWDGDQF-UHFFFAOYSA-N 0 0 408.936 3.700 50 30 HHEARN O=C(Nc1cccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000008016251 568968757 /nfs/dbraw/zinc/96/87/57/568968757.db2.gz BGCCANRTBPOCNA-UHFFFAOYSA-N 0 0 402.163 3.919 50 30 HHEARN C=CCn1c(CNC(=O)[C@@H]2CCOC(C)(C)C2)nnc1SCc1cccc(C)c1 ZINC000015004012 569004035 /nfs/dbraw/zinc/00/40/35/569004035.db2.gz ZPMIFDOOKKKAGM-GOSISDBHSA-N 0 0 414.575 3.886 50 30 HHEARN C=CCn1c(CNC(=O)CCn2nc(C)cc2C)nnc1SCc1cccc(C)c1 ZINC000014991163 569004110 /nfs/dbraw/zinc/00/41/10/569004110.db2.gz FDYYUOVUCJTXFJ-UHFFFAOYSA-N 0 0 424.574 3.585 50 30 HHEARN C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccccc1Br ZINC000016115046 569005253 /nfs/dbraw/zinc/00/52/53/569005253.db2.gz PNHVRFIWNZFFRM-QGOAFFKASA-N 0 0 416.271 3.958 50 30 HHEARN C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000000998021 569006187 /nfs/dbraw/zinc/00/61/87/569006187.db2.gz JWNJPLOAHTVNPH-UHFFFAOYSA-N 0 0 409.515 3.816 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000001004090 569006241 /nfs/dbraw/zinc/00/62/41/569006241.db2.gz JFOGKGNZTTYWGG-OVCLIPMQSA-N 0 0 412.511 3.710 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)ccc2C)cc1 ZINC000001004088 569006246 /nfs/dbraw/zinc/00/62/46/569006246.db2.gz XMGNWHSLGPZNFK-UHFFFAOYSA-N 0 0 414.527 3.684 50 30 HHEARN C=CCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccncc1 ZINC000001034225 569006280 /nfs/dbraw/zinc/00/62/80/569006280.db2.gz DOQWWJMYAVEMDQ-UHFFFAOYSA-N 0 0 412.482 3.806 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 ZINC000001140921 569006349 /nfs/dbraw/zinc/00/63/49/569006349.db2.gz BOCSCDILVBPIBV-UHFFFAOYSA-N 0 0 422.510 3.977 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000001164781 569007807 /nfs/dbraw/zinc/00/78/07/569007807.db2.gz FVRMMYZHBPWOPF-IBGZPJMESA-N 0 0 419.393 3.670 50 30 HHEARN Cc1ccnc(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCC4)CC2)c1 ZINC000100152368 569012366 /nfs/dbraw/zinc/01/23/66/569012366.db2.gz ZAZIPKLEKUWVTJ-UHFFFAOYSA-N 0 0 408.509 3.878 50 30 HHEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000020176647 569018669 /nfs/dbraw/zinc/01/86/69/569018669.db2.gz IZBYSLMQULXAOJ-HXUWFJFHSA-N 0 0 407.470 3.746 50 30 HHEARN C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(Cc1ccccc1)C2 ZINC000020219695 569018725 /nfs/dbraw/zinc/01/87/25/569018725.db2.gz RVBYWEFZVXQPOJ-UHFFFAOYSA-N 0 0 415.584 3.956 50 30 HHEARN N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 ZINC000012922435 569023207 /nfs/dbraw/zinc/02/32/07/569023207.db2.gz QUWRXMKAFUXDNU-KRWDZBQOSA-N 0 0 421.453 3.576 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccs2)c1 ZINC000006197063 569031382 /nfs/dbraw/zinc/03/13/82/569031382.db2.gz VBKRUCCETDOJQE-SFHVURJKSA-N 0 0 401.484 3.762 50 30 HHEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C#N)cc2)NC(=O)N1 ZINC000006202346 569032019 /nfs/dbraw/zinc/03/20/19/569032019.db2.gz LSYWVJHHHJINGE-KRWDZBQOSA-N 0 0 400.360 3.844 50 30 HHEARN O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000006225327 569033560 /nfs/dbraw/zinc/03/35/60/569033560.db2.gz GXFSGKQBMVFDCW-VZUCSPMQSA-N 0 0 401.484 3.559 50 30 aggregator HHEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000102661217 569041085 /nfs/dbraw/zinc/04/10/85/569041085.db2.gz CQLOXAKHFMNZFR-XSAFGROZSA-N 0 0 412.964 3.522 50 30 HHEARN CC(C)CCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000006375448 569045300 /nfs/dbraw/zinc/04/53/00/569045300.db2.gz QIHNYMODTXOQHQ-UHFFFAOYSA-N 0 0 411.414 3.687 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000245240459 569055291 /nfs/dbraw/zinc/05/52/91/569055291.db2.gz UCTSFUMCGKDVKP-IYXIZZNPSA-N 0 0 409.445 3.526 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000245240500 569055325 /nfs/dbraw/zinc/05/53/25/569055325.db2.gz XNGOCAXWCZNQQO-ZOJNDGCKSA-N 0 0 419.484 3.933 50 30 HHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)C1 ZINC000245310665 569055633 /nfs/dbraw/zinc/05/56/33/569055633.db2.gz JMNZQKQCZMXZDL-PBHICJAKSA-N 0 0 412.540 3.966 50 30 HHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cccc(C)c2)c2ccccc21 ZINC000001889256 569057002 /nfs/dbraw/zinc/05/70/02/569057002.db2.gz RKBHAHZBRBFLQM-VXPUYCOJSA-N 0 0 404.466 3.827 50 30 HHEARN C=CCn1c(S[C@H](C(=O)OC)c2cccnc2)nc2cc(Cl)ccc2c1=O ZINC000089396388 569059164 /nfs/dbraw/zinc/05/91/64/569059164.db2.gz JGFAFBWOHMSAJX-INIZCTEOSA-N 0 0 401.875 3.637 50 30 HHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4F)CC3)c2c1 ZINC000064473565 569063809 /nfs/dbraw/zinc/06/38/09/569063809.db2.gz NHKJREMCOKPEAZ-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN Cc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(C)n1-c1c(C)cccc1C ZINC000006547445 569064811 /nfs/dbraw/zinc/06/48/11/569064811.db2.gz SVWAFXFRSUYNGT-LGJNPRDNSA-N 0 0 422.508 3.923 50 30 HHEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000006548788 569064828 /nfs/dbraw/zinc/06/48/28/569064828.db2.gz FTARBBITAPYXBF-UHFFFAOYSA-N 0 0 413.453 3.677 50 30 HHEARN N#Cc1ccc(COC(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1 ZINC000006590914 569068688 /nfs/dbraw/zinc/06/86/88/569068688.db2.gz ZYILZHVMPMHRMN-UHFFFAOYSA-N 0 0 400.221 3.768 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)ccc1OC(C)=O ZINC000005830051 569072107 /nfs/dbraw/zinc/07/21/07/569072107.db2.gz BHZUVAQSXCOSCC-KEBDBYFISA-N 0 0 402.863 3.703 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N=c3[nH]c4ccccc4[nH]3)c(=O)oc2c1C ZINC000006665136 569085970 /nfs/dbraw/zinc/08/59/70/569085970.db2.gz ZRDWZUUYEYUXJC-UHFFFAOYSA-N 0 0 417.465 3.844 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006813217 569136766 /nfs/dbraw/zinc/13/67/66/569136766.db2.gz YQXBUCFOYKTONZ-CTNGQTDRSA-N 0 0 407.466 3.761 50 30 HHEARN N#Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1 ZINC000169764806 569165688 /nfs/dbraw/zinc/16/56/88/569165688.db2.gz SOMZQCOXPCPMGU-UHFFFAOYSA-N 0 0 405.889 3.954 50 30 HHEARN C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl ZINC000006904835 569178146 /nfs/dbraw/zinc/17/81/46/569178146.db2.gz JEQQQMNTFKWAAN-UHFFFAOYSA-N 0 0 408.882 3.753 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(C)nc2ccc(C)cc21 ZINC000007007531 569200300 /nfs/dbraw/zinc/20/03/00/569200300.db2.gz CYQOASKWPBWAMC-UHFFFAOYSA-N 0 0 409.467 3.901 50 30 HHEARN N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 ZINC000007036882 569209010 /nfs/dbraw/zinc/20/90/10/569209010.db2.gz VTLZDFIVNGVYQG-UHFFFAOYSA-N 0 0 404.451 3.584 50 30 HHEARN C=CCNC(=O)[C@@H](C)Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 ZINC000007189970 569227871 /nfs/dbraw/zinc/22/78/71/569227871.db2.gz WZCFIPQHQSIXAS-SECBINFHSA-N 0 0 404.439 3.963 50 30 HHEARN C[C@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1 ZINC000065562809 569234235 /nfs/dbraw/zinc/23/42/35/569234235.db2.gz OHAVJSSKKNCFTQ-SUMWQHHRSA-N 0 0 411.552 3.898 50 30 HHEARN CC(C)CCn1c(COc2ccccc2)nnc1S(=O)(=O)Cc1ccccc1C#N ZINC000170617135 569247953 /nfs/dbraw/zinc/24/79/53/569247953.db2.gz DTYROVOFJTUCET-UHFFFAOYSA-N 0 0 424.526 3.749 50 30 HHEARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000010218689 569253730 /nfs/dbraw/zinc/25/37/30/569253730.db2.gz BLIVWMCQVAWEBB-UHFFFAOYSA-N 0 0 418.540 3.700 50 30 HHEARN COC(=O)c1sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c(C#N)c1C ZINC000017082557 569272956 /nfs/dbraw/zinc/27/29/56/569272956.db2.gz FCKIAKHFQVKOKB-UHFFFAOYSA-N 0 0 402.815 3.727 50 30 HHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(OC)cc3)N2C1=S ZINC000002097597 569281048 /nfs/dbraw/zinc/28/10/48/569281048.db2.gz UDVMTDCIAPQHNE-FPOVZHCZSA-N 0 0 403.507 3.806 50 30 biogenic HHEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccccc3Cl)CC(=O)N21 ZINC000002100253 569281423 /nfs/dbraw/zinc/28/14/23/569281423.db2.gz DCZIKUXBERVFKT-BPDXMKQKSA-N 0 0 420.900 3.686 50 30 biogenic HHEARN CCN(CC)c1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000252427224 569285213 /nfs/dbraw/zinc/28/52/13/569285213.db2.gz XLXNKBFIUHLFPE-UHFFFAOYSA-N 0 0 407.474 3.989 50 30 HHEARN C[C@H](O)CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000252599194 569296814 /nfs/dbraw/zinc/29/68/14/569296814.db2.gz DGUCWWLRYYQDKY-GUYCJALGSA-N 0 0 417.918 3.681 50 30 HHEARN CC(=NNC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C)c1ccccc1 ZINC000252602947 569297242 /nfs/dbraw/zinc/29/72/42/569297242.db2.gz FMUWENLUBOGWBZ-QRWLVFNGSA-N 0 0 403.573 3.787 50 30 HHEARN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccco1 ZINC000252637413 569317482 /nfs/dbraw/zinc/31/74/82/569317482.db2.gz XSRIIEQWKVLDBR-UHFFFAOYSA-N 0 0 422.507 3.937 50 30 HHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002247750 569324329 /nfs/dbraw/zinc/32/43/29/569324329.db2.gz ITCAHBCXDIEETO-LGJNPRDNSA-N 0 0 404.449 3.718 50 30 HHEARN N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@H](C#N)[C@H]3c1cc(Cl)ccc1O2 ZINC000013464892 569357087 /nfs/dbraw/zinc/35/70/87/569357087.db2.gz LNIFHJICZUUVGA-JLDZCNIISA-N 0 0 415.840 3.837 50 30 HHEARN COC(=O)c1ccc2[nH]c(CNC(=O)c3cnc(Cc4ccccc4)s3)nc2c1 ZINC000328591753 569415129 /nfs/dbraw/zinc/41/51/29/569415129.db2.gz FGGBSNAXJBTJBK-UHFFFAOYSA-N 0 0 406.467 3.902 50 30 HHEARN N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCCC2 ZINC000019359573 569420227 /nfs/dbraw/zinc/42/02/27/569420227.db2.gz QKVSAIRVTZPIGD-UHFFFAOYSA-N 0 0 408.571 3.645 50 30 HHEARN N#Cc1ccccc1Cn1c2ccsc2c(=O)n(-c2ccc(F)c(Cl)c2)c1=O ZINC000008593068 571087035 /nfs/dbraw/zinc/08/70/35/571087035.db2.gz RLISMDHSMDZPLR-UHFFFAOYSA-N 0 0 411.845 3.926 50 30 HHEARN Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N ZINC000008609331 571093672 /nfs/dbraw/zinc/09/36/72/571093672.db2.gz ARQMHHLGTHDEAA-UHFFFAOYSA-N 0 0 424.913 3.941 50 30 HHEARN Cc1cccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)c1 ZINC000040050604 571144362 /nfs/dbraw/zinc/14/43/62/571144362.db2.gz XXBGUQWHCQUTLX-UHFFFAOYSA-N 0 0 423.476 3.822 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)c1cccc(OC(C)C)c1 ZINC000040112796 571171131 /nfs/dbraw/zinc/17/11/31/571171131.db2.gz JDHSDAUEZIXUMH-OAHLLOKOSA-N 0 0 405.502 3.815 50 30 HHEARN C=CCN1c2ccc(NC(=O)c3cccc(OC)c3OC)cc2OCC(C)(C)C1=O ZINC000008958722 571181839 /nfs/dbraw/zinc/18/18/39/571181839.db2.gz KDGVVWRHCNXNCJ-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN Cc1c(F)cc(C#N)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000040145547 571195720 /nfs/dbraw/zinc/19/57/20/571195720.db2.gz JTPVMMICHWVKAK-CYBMUJFWSA-N 0 0 416.250 3.760 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1OC ZINC000009201071 571236404 /nfs/dbraw/zinc/23/64/04/571236404.db2.gz VSCACSTXSNJSTK-UHFFFAOYSA-N 0 0 424.457 3.983 50 30 HHEARN Cc1nn(-c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2)c(C)c1Cl ZINC000009248849 571241465 /nfs/dbraw/zinc/24/14/65/571241465.db2.gz QIORHFAHCFNMMC-UHFFFAOYSA-N 0 0 408.845 3.810 50 30 HHEARN N#C[C@H](C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1nc2ccccc2s1 ZINC000069814600 571245667 /nfs/dbraw/zinc/24/56/67/571245667.db2.gz JMZGLZDTOFPSLS-OAHLLOKOSA-N 0 0 401.455 3.531 50 30 HHEARN COc1cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc(OC)c1OC ZINC000009422192 571257323 /nfs/dbraw/zinc/25/73/23/571257323.db2.gz VNKGFAPNSYIOGA-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc3ccccn32)c1C#N ZINC000009429093 571257994 /nfs/dbraw/zinc/25/79/94/571257994.db2.gz KUBKTMLXOYRBJG-UHFFFAOYSA-N 0 0 420.473 3.878 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009660430 571277174 /nfs/dbraw/zinc/27/71/74/571277174.db2.gz LHOCMOYRIONMMB-VBKZILBWSA-N 0 0 407.861 3.751 50 30 HHEARN COc1cc(CN(C)CC(=O)Nc2ccccc2SCC#N)ccc1OC(F)F ZINC000009741287 571283464 /nfs/dbraw/zinc/28/34/64/571283464.db2.gz GDMDFXBLNVFPNK-UHFFFAOYSA-N 0 0 421.469 3.983 50 30 HHEARN N#Cc1ccccc1Cn1c2c3ccccc3sc2c(=O)n(Cc2ccccn2)c1=O ZINC000009860757 571288658 /nfs/dbraw/zinc/28/86/58/571288658.db2.gz CTSZXQWEKDDGFT-UHFFFAOYSA-N 0 0 424.485 3.741 50 30 HHEARN N#Cc1ccc(COCC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000077191724 571312298 /nfs/dbraw/zinc/31/22/98/571312298.db2.gz KQRMFVBYNPGCKZ-UHFFFAOYSA-N 0 0 404.919 3.829 50 30 HHEARN C[C@@H]1C(=O)C(c2nc(-c3ccc(C#N)cc3)cs2)=C(N)N1Cc1ccc(F)cc1 ZINC000034769758 571316594 /nfs/dbraw/zinc/31/65/94/571316594.db2.gz LQVGPWLHTRHGIP-CYBMUJFWSA-N 0 0 404.470 3.922 50 30 HHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cc2ccccc2o1 ZINC000006881905 960947895 /nfs/dbraw/zinc/94/78/95/960947895.db2.gz BCGQGDAVHIOYPK-UHFFFAOYSA-N 0 0 411.483 3.936 50 30 HHEARN O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\n1cnc2sc3c(c2c1=O)CCCC3 ZINC000009090627 961620677 /nfs/dbraw/zinc/62/06/77/961620677.db2.gz VIWZVAGFWFKCEV-UHFFFAOYSA-N 0 0 419.293 3.848 50 30 HHEARN Cc1cccc(C(=O)N[C@H](C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 ZINC000013069323 962362875 /nfs/dbraw/zinc/36/28/75/962362875.db2.gz WZPBEBSMGAVEQG-FEMWLQECSA-N 0 0 420.509 3.537 50 30 HHEARN Cc1cc(=O)oc2cc(OCC(=O)N3CCS/C3=N\Cc3ccccc3)ccc12 ZINC000013098733 962368006 /nfs/dbraw/zinc/36/80/06/962368006.db2.gz NRIJIYTUTBQDNP-FCQUAONHSA-N 0 0 408.479 3.612 50 30 HHEARN O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(C#Cc2ccccn2)c1 ZINC000043483786 966978377 /nfs/dbraw/zinc/97/83/77/966978377.db2.gz GLEFQAXTNCPVOL-UHFFFAOYSA-N 0 0 412.445 3.854 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000097655108 969179215 /nfs/dbraw/zinc/17/92/15/969179215.db2.gz PYUXGAHSHRXHEY-VFXTVZEFSA-N 0 0 408.454 3.793 50 30 HHEARN Cc1ccccc1C=CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000097985831 969182169 /nfs/dbraw/zinc/18/21/69/969182169.db2.gz WEVMQLYKNJUEAC-YPKPFQOOSA-N 0 0 411.527 3.898 50 30 HHEARN C=CCNC(=O)NC(=O)COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000104339454 969201287 /nfs/dbraw/zinc/20/12/87/969201287.db2.gz NMFKGRLWGMDSPE-PDGQHHTCSA-N 0 0 416.836 3.575 50 30 HHEARN O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)N1CCCSC1=Nc1ccccc1 ZINC000254306838 970569442 /nfs/dbraw/zinc/56/94/42/970569442.db2.gz BXMQWUCCYTZOND-UHFFFAOYSA-N 0 0 404.495 3.610 50 30 HHEARN COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(Cl)cc1 ZINC000254391171 970570385 /nfs/dbraw/zinc/57/03/85/970570385.db2.gz MCXQQOIHWOHRLK-KRWDZBQOSA-N 0 0 417.918 3.947 50 30 HHEARN CCOC(=O)c1sc2ncn(N=Cc3c(O)ccc4ccccc43)c(=O)c2c1C ZINC000254414651 970572267 /nfs/dbraw/zinc/57/22/67/970572267.db2.gz KCEJGCZLYKEEKI-UHFFFAOYSA-N 0 0 407.451 3.684 50 30 HHEARN CC(=NOCC(=O)NCCOc1cccc(C)c1)c1nc2ccccc2n1C(F)F ZINC000254444101 970572726 /nfs/dbraw/zinc/57/27/26/970572726.db2.gz FORCBGMMDRCAJF-UHFFFAOYSA-N 0 0 416.428 3.676 50 30 HHEARN CC(=NOCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cncn2)cc1 ZINC000254449817 970572762 /nfs/dbraw/zinc/57/27/62/970572762.db2.gz UTSFYFPVOSPUTN-QZGUCNERSA-N 0 0 421.545 3.729 50 30 HHEARN O=S(=O)(NN=Cc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 ZINC000254518118 970574362 /nfs/dbraw/zinc/57/43/62/970574362.db2.gz XEESEAVLJNAZCZ-UHFFFAOYSA-N 0 0 407.211 3.780 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1 ZINC000254567571 970575082 /nfs/dbraw/zinc/57/50/82/970575082.db2.gz SCCVBVDBZZPXOQ-IAGOWNOFSA-N 0 0 420.943 3.564 50 30 HHEARN NS(=O)(=O)c1ccc(N=NCc2c3ccccc3cc3ccccc32)c([N+](=O)[O-])c1 ZINC000254593593 970575430 /nfs/dbraw/zinc/57/54/30/970575430.db2.gz NNPPVIWLCDMOLI-UHFFFAOYSA-N 0 0 420.450 3.995 50 30 HHEARN O=[N+]([O-])c1cc(C=NNC(=S)NCc2ccccc2)ccc1Sc1ncccn1 ZINC000254790221 970579608 /nfs/dbraw/zinc/57/96/08/970579608.db2.gz BEISRXGLLLLMCA-UHFFFAOYSA-N 0 0 424.511 3.534 50 30 HHEARN CC[C@@]1(C)NC(=O)N(N=Cc2cn(Cc3ccccc3)nc2-c2cccs2)C1=O ZINC000254843956 970581147 /nfs/dbraw/zinc/58/11/47/970581147.db2.gz DHKRULQFNAJGKG-OAQYLSRUSA-N 0 0 407.499 3.714 50 30 HHEARN Cc1cc(C)c(NC(=O)C=NOCC(=O)NCCc2ccc(Cl)cc2)c(Cl)c1 ZINC000254851870 970581158 /nfs/dbraw/zinc/58/11/58/970581158.db2.gz AADJGLAYXLAMFK-UHFFFAOYSA-N 0 0 422.312 3.910 50 30 HHEARN COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002343677 132252837 /nfs/dbraw/zinc/25/28/37/132252837.db2.gz FSKSVPYYRDWVDD-FQEVSTJZSA-N 0 0 422.510 3.667 50 30 HHEARN C#CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl ZINC000022762455 518284989 /nfs/dbraw/zinc/28/49/89/518284989.db2.gz PKHNHJWHJBNBFP-UHFFFAOYSA-N 0 0 416.808 3.523 50 30 HHEARN C#Cc1cccc(NC(=O)CNC(=O)c2cc(-c3ccncc3)nc3ccccc32)c1 ZINC000040152002 518362390 /nfs/dbraw/zinc/36/23/90/518362390.db2.gz BBJKGMYYIOKVAI-UHFFFAOYSA-N 0 0 406.445 3.647 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)C1CC1 ZINC000036122150 518755880 /nfs/dbraw/zinc/75/58/80/518755880.db2.gz PMXDBJXSDZCMIF-HXUWFJFHSA-N 0 0 424.566 3.986 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C ZINC000037171554 518789566 /nfs/dbraw/zinc/78/95/66/518789566.db2.gz MNMAMLYRQGQYKT-QHCPKHFHSA-N 0 0 423.538 3.652 50 30 HHEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1C(C)C)C(=O)C(C)C ZINC000036030500 518795114 /nfs/dbraw/zinc/79/51/14/518795114.db2.gz NHAPRUHMWRDFQE-UHFFFAOYSA-N 0 0 417.575 3.917 50 30 HHEARN C=CCN1C(=O)N/C(=C\c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O ZINC000033347531 518838337 /nfs/dbraw/zinc/83/83/37/518838337.db2.gz NMFROTAIPGEGOH-MOSHPQCFSA-N 0 0 414.465 3.667 50 30 HHEARN C=CCN1C(=O)N/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000033349064 518839475 /nfs/dbraw/zinc/83/94/75/518839475.db2.gz YTLCOMUQAMYUFF-WQRHYEAKSA-N 0 0 406.511 3.985 50 30 HHEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCCO)cc1Br ZINC000022195839 518853548 /nfs/dbraw/zinc/85/35/48/518853548.db2.gz DLNQMQOBNFGRHI-GOSISDBHSA-N 0 0 403.276 3.573 50 30 HHEARN C=CCO[C@H](CN1CCN(C(=O)c2cc(F)cc(F)c2)CC1)c1cccc(OC)c1 ZINC000034915524 518999561 /nfs/dbraw/zinc/99/95/61/518999561.db2.gz NBWCXUBKJHMGNF-JOCHJYFZSA-N 0 0 416.468 3.675 50 30 HHEARN C=CCOc1ccccc1CN1CCN(Cc2ccc(OCC)cc2)[C@@H](CCO)C1 ZINC000023374728 519070808 /nfs/dbraw/zinc/07/08/08/519070808.db2.gz XNWYPHCGKYKLBM-QHCPKHFHSA-N 0 0 410.558 3.719 50 30 HHEARN C=CCSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1 ZINC000022524923 519080498 /nfs/dbraw/zinc/08/04/98/519080498.db2.gz BWKXGRAZAPMRNM-UHFFFAOYSA-N 0 0 413.568 3.735 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037558669 519156128 /nfs/dbraw/zinc/15/61/28/519156128.db2.gz IAZKLCIRDPDAEJ-UHFFFAOYSA-N 0 0 418.472 3.846 50 30 HHEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)c2ccccc2)n(-c2ccccc2Cl)c1=O ZINC000034694126 519157769 /nfs/dbraw/zinc/15/77/69/519157769.db2.gz QTPQEMMGVXMKOC-HNNXBMFYSA-N 0 0 406.873 3.798 50 30 HHEARN C=CCn1c(CN(C)Cc2ccc(NC(C)=O)cc2)nnc1SCC(=C)Cl ZINC000055325792 519179183 /nfs/dbraw/zinc/17/91/83/519179183.db2.gz DLSDFBFFQBINRV-UHFFFAOYSA-N 0 0 405.955 3.899 50 30 HHEARN C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SCC(=C)Cl ZINC000055120521 519179373 /nfs/dbraw/zinc/17/93/73/519179373.db2.gz GSWVZTBJDCOPAH-UHFFFAOYSA-N 0 0 406.939 3.712 50 30 HHEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000016448565 519182135 /nfs/dbraw/zinc/18/21/35/519182135.db2.gz SWDQDFOHUYJBMQ-UHFFFAOYSA-N 0 0 423.498 3.903 50 30 HHEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)CN1CCOCC1 ZINC000095984523 519185516 /nfs/dbraw/zinc/18/55/16/519185516.db2.gz MSLKGDOZSCEEAD-HNNXBMFYSA-N 0 0 408.955 3.509 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(C(C)=O)s3)n2)n[nH]c1=S ZINC000024865427 519194387 /nfs/dbraw/zinc/19/43/87/519194387.db2.gz ZZSMVCIWXGFEOU-UHFFFAOYSA-N 0 0 405.530 3.690 50 30 HHEARN C=CCn1c(SCC(=O)N(C)C2=CCCC2)nc2sc3c(c2c1=O)CCC3 ZINC000024981266 519199870 /nfs/dbraw/zinc/19/98/70/519199870.db2.gz HZQLAUYWYSBEKX-UHFFFAOYSA-N 0 0 401.557 3.751 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c[nH]nc3c2)nnc1-c1ccccc1OC ZINC000009540491 519221263 /nfs/dbraw/zinc/22/12/63/519221263.db2.gz SOEXWSLBFSMRAS-UHFFFAOYSA-N 0 0 420.498 3.747 50 30 HHEARN C=CCn1cnc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2-c1ccc(C(C)C)cc1 ZINC000034692730 519284878 /nfs/dbraw/zinc/28/48/78/519284878.db2.gz GXVJWQKKWPRHPY-UHFFFAOYSA-N 0 0 418.472 3.846 50 30 HHEARN CC(C)OC(=O)C[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1Cl ZINC000015358772 519749193 /nfs/dbraw/zinc/74/91/93/519749193.db2.gz DCYRLUIIRJOBPG-KRWDZBQOSA-N 0 0 406.891 3.573 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(Br)cc1Br ZINC000036395727 519828947 /nfs/dbraw/zinc/82/89/47/519828947.db2.gz OEGACVXQGUGEFS-AWEZNQCLSA-N 0 0 403.118 3.678 50 30 HHEARN CCCC(Cl)=NO[C@@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F ZINC000245329522 519885115 /nfs/dbraw/zinc/88/51/15/519885115.db2.gz ZZQPWGNQUKBVJW-AWEZNQCLSA-N 0 0 413.755 3.748 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000020561689 520210758 /nfs/dbraw/zinc/21/07/58/520210758.db2.gz RPSITZNPYDKXTA-YARKZXGKSA-N 0 0 417.527 3.623 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102799648 520556805 /nfs/dbraw/zinc/55/68/05/520556805.db2.gz CFILMRWPJPIRED-WOOAAIBNSA-N 0 0 410.426 3.825 50 30 HHEARN CCCCN1C(C(C)=O)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000015669418 520567227 /nfs/dbraw/zinc/56/72/27/520567227.db2.gz NLZNPNSOJGHWCS-UHFFFAOYSA-N 0 0 413.495 3.535 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1 ZINC000027988024 520879695 /nfs/dbraw/zinc/87/96/95/520879695.db2.gz GHVVGAMKYQDZSM-HXUWFJFHSA-N 0 0 420.421 3.870 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2ccccc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973503 521032079 /nfs/dbraw/zinc/03/20/79/521032079.db2.gz VZXUWOKZBLXBRT-UHFFFAOYSA-N 0 0 419.529 3.876 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000020806653 521265351 /nfs/dbraw/zinc/26/53/51/521265351.db2.gz WULQAXHSNKFAJB-DYESRHJHSA-N 0 0 419.477 3.943 50 30 HHEARN COc1cc(-c2c(C#N)c(N)nc(OC)c2C#N)ccc1OCc1ccc(C)cc1 ZINC000019793445 521893513 /nfs/dbraw/zinc/89/35/13/521893513.db2.gz AYYDNUFSFGJKMU-UHFFFAOYSA-N 0 0 400.438 3.979 50 30 HHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000000657826 521990715 /nfs/dbraw/zinc/99/07/15/521990715.db2.gz XJERGBKOONYSLW-HZHRSRAPSA-N 0 0 410.495 3.895 50 30 HHEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCC2)C1=O ZINC000020610554 522817353 /nfs/dbraw/zinc/81/73/53/522817353.db2.gz VBGVNTIRLDOCGH-NHDPSOOVSA-N 0 0 411.454 3.630 50 30 biogenic HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001462346 522893414 /nfs/dbraw/zinc/89/34/14/522893414.db2.gz OOZNIJAHMWMJAP-HXUWFJFHSA-N 0 0 405.450 3.730 50 30 HHEARN COCc1cc(C)nc(N=NCc2ccc(N(C)C)c(Br)c2)c1C#N ZINC000032138845 522917453 /nfs/dbraw/zinc/91/74/53/522917453.db2.gz CDPSDYVBEGPWRF-FBHDLOMBSA-N 0 0 402.296 3.683 50 30 HHEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000012631317 523469375 /nfs/dbraw/zinc/46/93/75/523469375.db2.gz IQJSBMPNANFEES-BWORXHKJSA-N 0 0 403.891 3.939 50 30 HHEARN CN1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C1 ZINC000020566415 523997032 /nfs/dbraw/zinc/99/70/32/523997032.db2.gz KSDJBXROFMJIRK-GZIVZEMBSA-N 0 0 412.906 3.531 50 30 HHEARN Cc1ccc(C[C@H](C#N)Sc2nc(CN3CCOCC3)nc3ccccc32)cc1 ZINC000048355182 524668180 /nfs/dbraw/zinc/66/81/80/524668180.db2.gz CIUNWMBKNPFMJL-LJQANCHMSA-N 0 0 404.539 3.997 50 30 HHEARN Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CCCCC2)S(C)(=O)=O ZINC000032674706 525217781 /nfs/dbraw/zinc/21/77/81/525217781.db2.gz JPZDKMBEFAOJRC-UHFFFAOYSA-N 0 0 417.556 3.602 50 30 HHEARN C[C@]1(c2cc(F)ccc2F)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000022224614 525314175 /nfs/dbraw/zinc/31/41/75/525314175.db2.gz SYLLTOYHXLGBNU-QGZVFWFLSA-N 0 0 406.257 3.628 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc1OC ZINC000018198424 525399304 /nfs/dbraw/zinc/39/93/04/525399304.db2.gz DFDRJIAFNOZOGL-XCLFUZPHSA-N 0 0 408.483 3.773 50 30 HHEARN COc1ccc2[nH]cc(CCN3CC(=O)C(c4nc5ccccc5s4)=C3N)c2c1 ZINC000035396701 525489577 /nfs/dbraw/zinc/48/95/77/525489577.db2.gz LDKASWUNGACFQK-UHFFFAOYSA-N 0 0 404.495 3.541 50 30 HHEARN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000014991910 526101179 /nfs/dbraw/zinc/10/11/79/526101179.db2.gz SIVBDZTXSKGNCA-SFTDATJTSA-N 0 0 421.566 3.814 50 30 HHEARN Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000014991908 526101967 /nfs/dbraw/zinc/10/19/67/526101967.db2.gz SIVBDZTXSKGNCA-NHCUHLMSSA-N 0 0 421.566 3.814 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccc(C)cc2)NCc2c(C)nn(C)c2C)c1 ZINC000032972690 526135478 /nfs/dbraw/zinc/13/54/78/526135478.db2.gz HRACZSAYDCIWDS-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN C[C@@H](NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccccc1 ZINC000025065788 526235108 /nfs/dbraw/zinc/23/51/08/526235108.db2.gz LPXORMXTXSPFJD-QGZVFWFLSA-N 0 0 419.485 3.983 50 30 HHEARN N#CCc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000024607828 526482776 /nfs/dbraw/zinc/48/27/76/526482776.db2.gz FWEKIMUCGIKQIX-UHFFFAOYSA-N 0 0 421.453 3.706 50 30 HHEARN O=C1c2ccc(OS(=O)(=O)c3ccccc3)cc2O/C1=C\c1ccc2c(c1)OCO2 ZINC000009420730 527124140 /nfs/dbraw/zinc/12/41/40/527124140.db2.gz VWBGMFGHOPZCRE-NHDPSOOVSA-N 0 0 422.414 3.799 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccncc1)CN(Cc1ccc2c(c1)OCO2)CO3 ZINC000020647805 527126416 /nfs/dbraw/zinc/12/64/16/527126416.db2.gz HVXNDFJRNUCBMP-AFPJDJCSSA-N 0 0 414.417 3.779 50 30 HHEARN O=C(/C=C/c1ccc(Cl)s1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000021958488 527609039 /nfs/dbraw/zinc/60/90/39/527609039.db2.gz XSFOZALVHOFMSN-VZUFXWRPSA-N 0 0 411.932 3.755 50 30 HHEARN COc1cc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCCc1ccccc1 ZINC000000646232 557035902 /nfs/dbraw/zinc/03/59/02/557035902.db2.gz ZUIOLUNYRAKYNR-QFIPXVFZSA-N 0 0 404.470 3.786 50 30 HHEARN CCOc1cc(/C=N/O)c(Br)cc1OCC(=O)Nc1ccccc1OC ZINC000000668545 557047161 /nfs/dbraw/zinc/04/71/61/557047161.db2.gz CNXGUGUHBCYARC-KEBDBYFISA-N 0 0 423.263 3.682 50 30 HHEARN COc1ccc2ccccc2c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000670920 557049224 /nfs/dbraw/zinc/04/92/24/557049224.db2.gz MFYIXRUCJBZWCT-XQNSMLJCSA-N 0 0 410.495 3.620 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1 ZINC000000808738 557087132 /nfs/dbraw/zinc/08/71/32/557087132.db2.gz CNNSCJDACOPSNX-HTAPYJJXSA-N 0 0 404.466 3.625 50 30 HHEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1ccccc1I ZINC000001041947 557153738 /nfs/dbraw/zinc/15/37/38/557153738.db2.gz HLXABQPVOXBDIR-GFCCVEGCSA-N 0 0 401.207 3.668 50 30 HHEARN CN(C)/C=C1\C(=O)c2ccccc2N(Cc2ccc(Cl)c(Cl)c2)S1(=O)=O ZINC000001044591 557155552 /nfs/dbraw/zinc/15/55/52/557155552.db2.gz CMSIGBQFMWEZQS-GZTJUZNOSA-N 0 0 411.310 3.929 50 30 HHEARN COc1cc(/C=C2\N=C(SC)SC2=O)c(Br)cc1OC(C)=O ZINC000001168994 557222816 /nfs/dbraw/zinc/22/28/16/557222816.db2.gz NHYKEPMJJNDRRI-WMZJFQQLSA-N 0 0 402.291 3.716 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)c(OC)c1 ZINC000001478466 557269824 /nfs/dbraw/zinc/26/98/24/557269824.db2.gz ZWCCJOFYGDFMIH-VXLYETTFSA-N 0 0 419.304 3.896 50 30 HHEARN O=C(Oc1ccccc1/C=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000002543160 557355818 /nfs/dbraw/zinc/35/58/18/557355818.db2.gz QYJWNQVPOSTXAC-HYARGMPZSA-N 0 0 414.870 3.872 50 30 HHEARN N#Cc1cccc(NC(=O)N2CCN(Cc3noc(-c4ccccc4Cl)n3)CC2)c1 ZINC000034904895 557472992 /nfs/dbraw/zinc/47/29/92/557472992.db2.gz RQLYMFLQSDEPKN-UHFFFAOYSA-N 0 0 422.876 3.611 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000003630905 557495255 /nfs/dbraw/zinc/49/52/55/557495255.db2.gz TWMAGIJXGXMLPB-CYBMUJFWSA-N 0 0 418.316 3.819 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 ZINC000003669401 557497874 /nfs/dbraw/zinc/49/78/74/557497874.db2.gz MPKJSJSYGKVQBP-FQEVSTJZSA-N 0 0 417.527 3.665 50 30 HHEARN CCOC(=O)c1sc(N=NCc2cc(Br)c(O)c(OC)c2)nc1C ZINC000003961739 557503991 /nfs/dbraw/zinc/50/39/91/557503991.db2.gz FWZFIRRSDKNWBE-REZTVBANSA-N 0 0 414.281 3.551 50 30 HHEARN CCOc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004170827 557523868 /nfs/dbraw/zinc/52/38/68/557523868.db2.gz ROHHVYAUVWCJSQ-PGRDOPGGSA-N 0 0 411.498 3.775 50 30 HHEARN CCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004348915 557544851 /nfs/dbraw/zinc/54/48/51/557544851.db2.gz ZWHSUVILNPYCFJ-HAVVHWLPSA-N 0 0 409.538 3.697 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1OC ZINC000004435846 557555085 /nfs/dbraw/zinc/55/50/85/557555085.db2.gz AKJYLAOIZQAJAQ-AOMKIAJQSA-N 0 0 402.454 3.711 50 30 HHEARN CCOc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)ccc1O ZINC000004436306 557555372 /nfs/dbraw/zinc/55/53/72/557555372.db2.gz OZMCQSAGIBCZSY-KRWDZBQOSA-N 0 0 400.504 3.762 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1=O ZINC000004667390 557578965 /nfs/dbraw/zinc/57/89/65/557578965.db2.gz MULMPDYPWHVOHU-XBXARRHUSA-N 0 0 404.260 3.764 50 30 HHEARN COc1ccc(C(=N)NOC(=O)c2ccccc2CCc2ccccc2)cc1OC ZINC000004833778 557604488 /nfs/dbraw/zinc/60/44/88/557604488.db2.gz FSIQSUFGWCRYEW-UHFFFAOYSA-N 0 0 404.466 3.966 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000004986741 557621011 /nfs/dbraw/zinc/62/10/11/557621011.db2.gz WBFADTQKCNUZCH-DNVCBOLYSA-N 0 0 407.466 3.717 50 30 HHEARN CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000005050261 557630338 /nfs/dbraw/zinc/63/03/38/557630338.db2.gz VEJOLKHBIWOGES-IBGZPJMESA-N 0 0 400.441 3.632 50 30 HHEARN CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccncc2)c(Br)c1 ZINC000005059415 557632103 /nfs/dbraw/zinc/63/21/03/557632103.db2.gz VZLJOEDLERVUGI-UHFFFAOYSA-N 0 0 406.280 3.594 50 30 HHEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000005348885 557646205 /nfs/dbraw/zinc/64/62/05/557646205.db2.gz RPYYAWRBDGJLSK-GOSISDBHSA-N 0 0 400.394 3.621 50 30 HHEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000005465547 557655436 /nfs/dbraw/zinc/65/54/36/557655436.db2.gz WBABWPJZPOFNOA-QFIPXVFZSA-N 0 0 419.481 3.705 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)o2)cc1 ZINC000005565092 557662228 /nfs/dbraw/zinc/66/22/28/557662228.db2.gz BWXFMHYNIOPZMP-XLIONFOSSA-N 0 0 411.454 3.744 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1OC ZINC000005583092 557663437 /nfs/dbraw/zinc/66/34/37/557663437.db2.gz UFHHDGICBFDCRV-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN CS[C@H]1[C@H]2[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C2[C@@H]1O ZINC000006067543 557685868 /nfs/dbraw/zinc/68/58/68/557685868.db2.gz NWLBSWATTSRBOV-DFSNYPBXSA-N 0 0 404.572 3.906 50 30 HHEARN COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OS(C)(=O)=O)cc1 ZINC000006485581 557704928 /nfs/dbraw/zinc/70/49/28/557704928.db2.gz FOXOGMOJRQFTER-WEVVVXLNSA-N 0 0 411.273 3.692 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2F)cc1OC ZINC000006820379 557725265 /nfs/dbraw/zinc/72/52/65/557725265.db2.gz TXMIIZUCGQWFAG-ZFWWWQNUSA-N 0 0 413.420 3.986 50 30 HHEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000002728855 557753863 /nfs/dbraw/zinc/75/38/63/557753863.db2.gz MMCSBRUNNQTYDZ-BJUXRVGASA-N 0 0 403.454 3.623 50 30 HHEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(F)cc3F)o2)cnn1C ZINC000002798294 557762155 /nfs/dbraw/zinc/76/21/55/557762155.db2.gz MNSLAFCNBIWABW-YSURURNPSA-N 0 0 402.401 3.761 50 30 HHEARN CCOc1cc(/C=C2\CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C)C ZINC000008321527 557781607 /nfs/dbraw/zinc/78/16/07/557781607.db2.gz SNYGKWCUZVWRPS-LDADJPATSA-N 0 0 409.482 3.773 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000008426069 557787895 /nfs/dbraw/zinc/78/78/95/557787895.db2.gz TYLKDVCGOAPAML-MRXNPFEDSA-N 0 0 417.215 3.846 50 30 HHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009110645 557823994 /nfs/dbraw/zinc/82/39/94/557823994.db2.gz OJHGMONPRGFOCK-OAHLLOKOSA-N 0 0 417.215 3.565 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCCc3cccc(F)c32)c1C#N ZINC000022846869 557841037 /nfs/dbraw/zinc/84/10/37/557841037.db2.gz QNXNHYISJNSVDX-GOSISDBHSA-N 0 0 410.493 3.686 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 ZINC000020109783 558334982 /nfs/dbraw/zinc/33/49/82/558334982.db2.gz PGEQXBVYWKTQPQ-MWTRTKDXSA-N 0 0 419.477 3.935 50 30 HHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020358316 558357787 /nfs/dbraw/zinc/35/77/87/558357787.db2.gz AKTWYVVKDWVAPK-XWSJACJDSA-N 0 0 409.367 3.744 50 30 HHEARN N=C(CS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1cc(Cl)cc(Cl)c1 ZINC000012369643 558389162 /nfs/dbraw/zinc/38/91/62/558389162.db2.gz JQHZLSLJJQAWOB-UHFFFAOYSA-N 0 0 421.689 3.550 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-] ZINC000012385070 558393904 /nfs/dbraw/zinc/39/39/04/558393904.db2.gz FFCUXHPVMCBGKC-OPURJYLOSA-N 0 0 407.426 3.826 50 30 HHEARN C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000010807489 558458804 /nfs/dbraw/zinc/45/88/04/558458804.db2.gz TUOBAPZUUKUGFO-GFCCVEGCSA-N 0 0 422.422 3.774 50 30 HHEARN COc1ccc(CN=Nc2nc(-c3ccc(N4C(=O)CCC4=O)cc3)cs2)cc1 ZINC000004369997 558462476 /nfs/dbraw/zinc/46/24/76/558462476.db2.gz QKEOWEWLVHWCHT-WSDLNYQXSA-N 0 0 406.467 3.918 50 30 HHEARN Cc1cc(C)cc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)c1 ZINC000004384559 558483980 /nfs/dbraw/zinc/48/39/80/558483980.db2.gz AGVRGEDLKAWVFU-LJQANCHMSA-N 0 0 400.482 3.524 50 30 HHEARN N#CCCCOc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1 ZINC000059770845 558484890 /nfs/dbraw/zinc/48/48/90/558484890.db2.gz NKRBEBSVAKIXGI-UHFFFAOYSA-N 0 0 421.478 3.670 50 30 HHEARN CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccccc1OC ZINC000013573513 558542756 /nfs/dbraw/zinc/54/27/56/558542756.db2.gz BJGHTOURUZXTCQ-KRWDZBQOSA-N 0 0 416.543 3.996 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)c1 ZINC000013685369 558569131 /nfs/dbraw/zinc/56/91/31/558569131.db2.gz QGPVBOLNRLRVIC-NKWDDMGQSA-N 0 0 413.499 3.684 50 30 HHEARN COc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000013713690 558577571 /nfs/dbraw/zinc/57/75/71/558577571.db2.gz MSUXNJPDHBMTGT-OMYAATJGSA-N 0 0 409.482 3.703 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCCCc1nc(-c2cccnc2)no1 ZINC000011004184 558659623 /nfs/dbraw/zinc/65/96/23/558659623.db2.gz YLJMOWGQFZKDDM-UHFFFAOYSA-N 0 0 405.483 3.752 50 30 HHEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000014606336 558662007 /nfs/dbraw/zinc/66/20/07/558662007.db2.gz XXXGWTPWDRGIQC-QHCPKHFHSA-N 0 0 423.513 3.659 50 30 HHEARN Cc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2n1 ZINC000014803832 558673508 /nfs/dbraw/zinc/67/35/08/558673508.db2.gz QZEWJAFWFPCRTC-UHFFFAOYSA-N 0 0 408.874 3.842 50 30 HHEARN COc1ccc(Br)cc1/C=N\N1CCN(c2ccccc2OC)CC1 ZINC000015685128 558748975 /nfs/dbraw/zinc/74/89/75/558748975.db2.gz KHFWSJLQSRIXJN-STZFKDTASA-N 0 0 404.308 3.622 50 30 HHEARN COc1cc(/C=C/C(=O)N[C@@H](C)c2cccc(-n3ccnc3)c2)ccc1OCC#N ZINC000072303272 558755431 /nfs/dbraw/zinc/75/54/31/558755431.db2.gz QEDYRJOUMJQHDM-LKUPDRCFSA-N 0 0 402.454 3.674 50 30 HHEARN N#C[C@H](OC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)C1CC1 ZINC000072310809 558777815 /nfs/dbraw/zinc/77/78/15/558777815.db2.gz AANJRHJHZNPNJV-HNNXBMFYSA-N 0 0 403.232 3.682 50 30 HHEARN COc1ccc([C@@H]2CC(=O)c3cc(C#N)c(=O)n(-c4ccc(C)cc4)c3C2)cc1OC ZINC000032985456 558805845 /nfs/dbraw/zinc/80/58/45/558805845.db2.gz BDWYPBXVQCIYNB-KRWDZBQOSA-N 0 0 414.461 3.948 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1 ZINC000017112385 558822756 /nfs/dbraw/zinc/82/27/56/558822756.db2.gz QBBGNIPZWCBFAJ-NRFANRHFSA-N 0 0 424.497 3.650 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000018209045 558833580 /nfs/dbraw/zinc/83/35/80/558833580.db2.gz CRBSQWNFRXNHMX-YODDIOPGSA-N 0 0 418.316 3.622 50 30 HHEARN CCn1ncc(-c2ccnc3c(C(=O)Nc4sc5c(c4C#N)CCC5)cnn32)c1C ZINC000013644614 558849156 /nfs/dbraw/zinc/84/91/56/558849156.db2.gz LNKPLRSWJBQBIE-UHFFFAOYSA-N 0 0 417.498 3.595 50 30 HHEARN N#Cc1c(=O)n2c(nc1-c1ccco1)SCN(c1cccc(Br)c1)C2 ZINC000013688040 558855008 /nfs/dbraw/zinc/85/50/08/558855008.db2.gz SVWYCJAIQRWOSV-UHFFFAOYSA-N 0 0 415.272 3.665 50 30 HHEARN COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(Cl)cc2)CS3)cc1 ZINC000013734712 558860811 /nfs/dbraw/zinc/86/08/11/558860811.db2.gz KEBOUVUEMZQQNV-UHFFFAOYSA-N 0 0 410.886 3.971 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000019312928 558866937 /nfs/dbraw/zinc/86/69/37/558866937.db2.gz JJZJMFMFGCKKMX-SFHVURJKSA-N 0 0 403.862 3.846 50 30 HHEARN COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1F ZINC000004680587 558894097 /nfs/dbraw/zinc/89/40/97/558894097.db2.gz AWJZDDLYRTXVNA-GZIVZEMBSA-N 0 0 405.227 3.650 50 30 HHEARN CCCCCCn1c(N=NC(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004713323 558918019 /nfs/dbraw/zinc/91/80/19/558918019.db2.gz ZIQMLGKDGSEVGR-KOEQRZSOSA-N 0 0 410.522 3.620 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2C1 ZINC000021822232 558952767 /nfs/dbraw/zinc/95/27/67/558952767.db2.gz KTAHIGYBMGLLFY-KRWDZBQOSA-N 0 0 408.571 3.501 50 30 HHEARN CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1 ZINC000067321405 558986235 /nfs/dbraw/zinc/98/62/35/558986235.db2.gz YZAOYFJPAFOXIK-HYARGMPZSA-N 0 0 416.319 3.964 50 30 HHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C ZINC000096843742 558994028 /nfs/dbraw/zinc/99/40/28/558994028.db2.gz BVRZHWVIQKBBJU-FPLPWBNLSA-N 0 0 402.403 3.630 50 30 HHEARN COc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2CCCC2)n1C ZINC000004735993 559035322 /nfs/dbraw/zinc/03/53/22/559035322.db2.gz UTZOCQYDWKTMAF-UHFFFAOYSA-N 0 0 403.508 3.646 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1cccc(F)c1 ZINC000004736327 559035640 /nfs/dbraw/zinc/03/56/40/559035640.db2.gz VJEPMOSHGZVFGX-UHFFFAOYSA-N 0 0 418.523 3.805 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccccc1C ZINC000004814827 559077741 /nfs/dbraw/zinc/07/77/41/559077741.db2.gz CMSHTOPAQGHXPW-UHFFFAOYSA-N 0 0 412.544 3.899 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000095395312 559081033 /nfs/dbraw/zinc/08/10/33/559081033.db2.gz VAGGKSLPQWYIMU-LJQANCHMSA-N 0 0 422.872 3.600 50 30 HHEARN C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000011543630 559089595 /nfs/dbraw/zinc/08/95/95/559089595.db2.gz XIHNGJFBLCYMNZ-LBPRGKRZSA-N 0 0 416.938 3.858 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096300441 559108972 /nfs/dbraw/zinc/10/89/72/559108972.db2.gz OOACPXDVCXQTAT-NRFANRHFSA-N 0 0 401.466 3.860 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 ZINC000011612623 559113778 /nfs/dbraw/zinc/11/37/78/559113778.db2.gz YUWKYKNSWPIELO-KRWDZBQOSA-N 0 0 417.918 3.784 50 30 HHEARN Cc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl ZINC000100820108 559141071 /nfs/dbraw/zinc/14/10/71/559141071.db2.gz VZISYFZBEWZVPQ-YQMDHOPXSA-N 0 0 415.946 3.959 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1 ZINC000100196387 559176765 /nfs/dbraw/zinc/17/67/65/559176765.db2.gz SWCSLSXPMMYSPH-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N\c2ccc(Cl)cc2)S1 ZINC000100294655 559192992 /nfs/dbraw/zinc/19/29/92/559192992.db2.gz UCJQKRUPRQDTQW-YGCDDZCOSA-N 0 0 403.891 3.939 50 30 HHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000004860515 559193135 /nfs/dbraw/zinc/19/31/35/559193135.db2.gz CBALFVVIWBBBOK-UYAOXDASSA-N 0 0 413.525 3.832 50 30 HHEARN Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1[N+](=O)[O-] ZINC000004873924 559194900 /nfs/dbraw/zinc/19/49/00/559194900.db2.gz WGBREGBZIVAMTJ-LLVKDONJSA-N 0 0 401.492 3.885 50 30 HHEARN COc1cccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1 ZINC000100369495 559196853 /nfs/dbraw/zinc/19/68/53/559196853.db2.gz HRXANZMMHZYOBH-UFIXSJTLSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1ccccc1C#N ZINC000004882590 559197414 /nfs/dbraw/zinc/19/74/14/559197414.db2.gz JIIIYDOOSIMXHY-UHFFFAOYSA-N 0 0 401.491 3.810 50 30 HHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccccc1F ZINC000005106764 559245956 /nfs/dbraw/zinc/24/59/56/559245956.db2.gz ZTLRWFGQAKVDQP-UHFFFAOYSA-N 0 0 408.458 3.934 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)c(CC)c(C)c3C#N)C2=O)cc1 ZINC000100631690 559246995 /nfs/dbraw/zinc/24/69/95/559246995.db2.gz BMOJAIUTMXLPGF-IBGZPJMESA-N 0 0 409.511 3.955 50 30 HHEARN N#Cc1ccc(N2CCC(C(=O)NCc3csc(-c4ccccc4)n3)CC2)nc1 ZINC000024193265 559277038 /nfs/dbraw/zinc/27/70/38/559277038.db2.gz YROWESHXWNCVQD-UHFFFAOYSA-N 0 0 403.511 3.610 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000005323279 560568821 /nfs/dbraw/zinc/56/88/21/560568821.db2.gz WKTFTNJUFSZQPZ-IVZQSRNASA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005446067 560588230 /nfs/dbraw/zinc/58/82/30/560588230.db2.gz ZKZDQCTXWOHQBQ-FPOVZHCZSA-N 0 0 407.466 3.761 50 30 HHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1 ZINC000004814772 560736081 /nfs/dbraw/zinc/73/60/81/560736081.db2.gz ADANNSDMMZBCJL-UHFFFAOYSA-N 0 0 412.544 3.515 50 30 HHEARN CCCCCCCCCS(=O)(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000100985322 560765529 /nfs/dbraw/zinc/76/55/29/560765529.db2.gz PGHBCVKTIVTDGO-HMMYKYKNSA-N 0 0 400.541 3.716 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc1OC ZINC000018198420 560783665 /nfs/dbraw/zinc/78/36/65/560783665.db2.gz DFDRJIAFNOZOGL-ZUOKHONESA-N 0 0 408.483 3.773 50 30 HHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000018209023 560784408 /nfs/dbraw/zinc/78/44/08/560784408.db2.gz MJGOHLWVCWZWTB-IMQYADFFSA-N 0 0 407.417 3.878 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000102539830 560814044 /nfs/dbraw/zinc/81/40/44/560814044.db2.gz QYWKNEJRTHUVMX-JBCNATCCSA-N 0 0 419.433 3.919 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102512270 560815388 /nfs/dbraw/zinc/81/53/88/560815388.db2.gz RYNIEGDRLIFUCP-LFVOPCPISA-N 0 0 404.378 3.810 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102610043 560818874 /nfs/dbraw/zinc/81/88/74/560818874.db2.gz MVMUHCGEOQLQRM-YDJIHCHBSA-N 0 0 405.406 3.616 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000102716084 560823344 /nfs/dbraw/zinc/82/33/44/560823344.db2.gz MTQMDWUGMWQVTM-SELCWUDQSA-N 0 0 401.484 3.523 50 30 HHEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102760970 560826376 /nfs/dbraw/zinc/82/63/76/560826376.db2.gz ZFOQTPPUNPWYRD-DNVJHFABSA-N 0 0 409.445 3.605 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102805325 560827186 /nfs/dbraw/zinc/82/71/86/560827186.db2.gz KTJGFUQIYMJYHS-MRJHHRETSA-N 0 0 416.433 3.725 50 30 HHEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 ZINC000102806244 560827234 /nfs/dbraw/zinc/82/72/34/560827234.db2.gz YEOREBPRDLAMSX-BCXSXZQXSA-N 0 0 409.467 3.606 50 30 HHEARN CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1 ZINC000005713306 560832932 /nfs/dbraw/zinc/83/29/32/560832932.db2.gz NAQDYRBPYIRDRV-FNUFSRGGSA-N 0 0 413.499 3.568 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 ZINC000102889955 560832935 /nfs/dbraw/zinc/83/29/35/560832935.db2.gz SOOHJTKFMIJYDL-LFVOPCPISA-N 0 0 415.511 3.994 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102879429 560833683 /nfs/dbraw/zinc/83/36/83/560833683.db2.gz BLNSJFQATRYDIB-BARGBQKOSA-N 0 0 407.466 3.604 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102881070 560833793 /nfs/dbraw/zinc/83/37/93/560833793.db2.gz MHHHGIKVIFNUMC-NHFXJNLRSA-N 0 0 415.405 3.612 50 30 HHEARN COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102885272 560834051 /nfs/dbraw/zinc/83/40/51/560834051.db2.gz NOKXQQWJXVDIHP-MRJHHRETSA-N 0 0 409.482 3.850 50 30 HHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cc(O)cc(O)c3)S2)cc1 ZINC000103325972 560840914 /nfs/dbraw/zinc/84/09/14/560840914.db2.gz GREZRMFQHOSTJD-LICLKQGHSA-N 0 0 413.451 3.650 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000103919192 560845091 /nfs/dbraw/zinc/84/50/91/560845091.db2.gz CQLBYMWEUZXSQN-SXFBWKAHSA-N 0 0 414.508 3.542 50 30 HHEARN Cc1[nH]c2c(cccc2C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c1C ZINC000104194629 560849690 /nfs/dbraw/zinc/84/96/90/560849690.db2.gz CGQJBDLANRWVSW-QQTULTPQSA-N 0 0 424.526 3.850 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)c1 ZINC000045939640 568421661 /nfs/dbraw/zinc/42/16/61/568421661.db2.gz KFDDQYMHYJWQPS-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2ccccn2)cc1 ZINC000046125743 568428496 /nfs/dbraw/zinc/42/84/96/568428496.db2.gz LYDCZJDDVHJWDD-UHFFFAOYSA-N 0 0 420.444 3.796 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2C)c1 ZINC000046125348 568428531 /nfs/dbraw/zinc/42/85/31/568428531.db2.gz JBVDGTCMFOWNSX-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)c1 ZINC000046126408 568428573 /nfs/dbraw/zinc/42/85/73/568428573.db2.gz WTOXBBWTXHNNJM-UHFFFAOYSA-N 0 0 405.433 3.577 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1 ZINC000046127102 568428819 /nfs/dbraw/zinc/42/88/19/568428819.db2.gz HDZLJDVHALLWMU-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1cccnc1 ZINC000046127855 568428919 /nfs/dbraw/zinc/42/89/19/568428919.db2.gz ZVCLGPOEIHKIOZ-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1OC ZINC000046129655 568429204 /nfs/dbraw/zinc/42/92/04/568429204.db2.gz OWLDDUVQIMAVSH-LJQANCHMSA-N 0 0 411.502 3.698 50 30 HHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 ZINC000046129822 568429216 /nfs/dbraw/zinc/42/92/16/568429216.db2.gz SYOXWEHJBSQPNT-INIZCTEOSA-N 0 0 405.857 3.865 50 30 HHEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C(C)C)cc2)c1 ZINC000046134235 568429898 /nfs/dbraw/zinc/42/98/98/568429898.db2.gz IWMQVZKMUHYDJH-UHFFFAOYSA-N 0 0 408.546 3.649 50 30 HHEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(OC)c(OC)c2)cc1 ZINC000046132396 568430141 /nfs/dbraw/zinc/43/01/41/568430141.db2.gz XUOSKFBJQDZDCQ-IBGZPJMESA-N 0 0 411.502 3.643 50 30 HHEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(OC)c(OC)c2)cc1 ZINC000046132400 568430192 /nfs/dbraw/zinc/43/01/92/568430192.db2.gz XUOSKFBJQDZDCQ-LJQANCHMSA-N 0 0 411.502 3.643 50 30 HHEARN C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1 ZINC000006743269 568459134 /nfs/dbraw/zinc/45/91/34/568459134.db2.gz DABGCUASXPNJJT-QHCPKHFHSA-N 0 0 419.481 3.501 50 30 HHEARN CCc1nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(C#N)cc1C ZINC000000803750 568485763 /nfs/dbraw/zinc/48/57/63/568485763.db2.gz VXICEDNIXASOFW-UHFFFAOYSA-N 0 0 411.527 3.518 50 30 HHEARN COc1ccccc1/C=C(/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 ZINC000007983417 568487772 /nfs/dbraw/zinc/48/77/72/568487772.db2.gz FBJZXMPUYXKLDA-FTAOIEMSSA-N 0 0 406.482 3.833 50 30 HHEARN N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccccc1 ZINC000008073367 568490074 /nfs/dbraw/zinc/49/00/74/568490074.db2.gz NOERGYAUVRDTTG-UHFFFAOYSA-N 0 0 404.499 3.714 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F ZINC000024929715 568490572 /nfs/dbraw/zinc/49/05/72/568490572.db2.gz WJQPUCSQXUFVQF-SGTLLEGYSA-N 0 0 407.344 3.944 50 30 HHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1 ZINC000002868249 568509710 /nfs/dbraw/zinc/50/97/10/568509710.db2.gz FFWYNLYIVYNXND-UHFFFAOYSA-N 0 0 412.490 3.704 50 30 HHEARN CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N ZINC000020025943 568586287 /nfs/dbraw/zinc/58/62/87/568586287.db2.gz LACSRWAGKGRVDZ-UHFFFAOYSA-N 0 0 410.499 3.908 50 30 HHEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2 ZINC000020112787 568589151 /nfs/dbraw/zinc/58/91/51/568589151.db2.gz NXCVLNOBTPIZBZ-KRWDZBQOSA-N 0 0 413.857 3.501 50 30 biogenic HHEARN N#Cc1cccc(S(=O)(=O)NC2(c3nc(-c4ccsc4)no3)CCCCC2)c1 ZINC000095449628 568613639 /nfs/dbraw/zinc/61/36/39/568613639.db2.gz WIRJWTQBHQMLBD-UHFFFAOYSA-N 0 0 414.512 3.808 50 30 HHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccco2)C2CCCC2)CC1 ZINC000095462703 568621776 /nfs/dbraw/zinc/62/17/76/568621776.db2.gz CPYFSPZLDSEAPP-HSZRJFAPSA-N 0 0 424.520 3.572 50 30 HHEARN N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCCN2c2nc3ccccc3o2)CC1 ZINC000096122612 568700334 /nfs/dbraw/zinc/70/03/34/568700334.db2.gz AVYOJVCRMMCNIP-HXUWFJFHSA-N 0 0 400.482 3.881 50 30 HHEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000000849236 568710759 /nfs/dbraw/zinc/71/07/59/568710759.db2.gz GHCGMWSRZMVMJX-UGNPLGLKSA-N 0 0 413.499 3.684 50 30 HHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000000849281 568710876 /nfs/dbraw/zinc/71/08/76/568710876.db2.gz VWMLWZJTNLBSLC-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1 ZINC000012409124 568712332 /nfs/dbraw/zinc/71/23/32/568712332.db2.gz IVVCTVIXEQIJBU-WYRIXSBYSA-N 0 0 408.414 3.659 50 30 HHEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3Cl)CC2)o1 ZINC000012418483 568718703 /nfs/dbraw/zinc/71/87/03/568718703.db2.gz MKXNEXLQKXWGDT-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1 ZINC000012418332 568718747 /nfs/dbraw/zinc/71/87/47/568718747.db2.gz GMNMRBHPXGFGKG-UHFFFAOYSA-N 0 0 420.444 3.713 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 ZINC000012418395 568718764 /nfs/dbraw/zinc/71/87/64/568718764.db2.gz CTQIFINXIIWWAU-UHFFFAOYSA-N 0 0 402.454 3.574 50 30 HHEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 ZINC000012418725 568719131 /nfs/dbraw/zinc/71/91/31/568719131.db2.gz XQOWRVOAECYAIQ-JXMROGBWSA-N 0 0 418.453 3.671 50 30 HHEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1OC ZINC000005782746 568719621 /nfs/dbraw/zinc/71/96/21/568719621.db2.gz XADHDBNGQYKPPW-FBHDLOMBSA-N 0 0 403.390 3.934 50 30 biogenic HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)c(OC)c2)c(C#N)c1C ZINC000000871955 568730323 /nfs/dbraw/zinc/73/03/23/568730323.db2.gz LVCCIRZECFBGGO-UHFFFAOYSA-N 0 0 401.488 3.680 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000005800083 568735472 /nfs/dbraw/zinc/73/54/72/568735472.db2.gz KEJWGXSDJXLWTE-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC(C)C)c(OC)c1)CC(=O)N2 ZINC000086058001 568754014 /nfs/dbraw/zinc/75/40/14/568754014.db2.gz YELOKZHVTYZCFY-AWEZNQCLSA-N 0 0 415.515 3.566 50 30 HHEARN N#Cc1nc(=O)n(-c2ccc(OC(F)(F)F)cc2)c(N)c1N=Cc1ccc(F)cc1 ZINC000253534434 568754136 /nfs/dbraw/zinc/75/41/36/568754136.db2.gz VUYYJYJLQKPYKP-UHFFFAOYSA-N 0 0 417.322 3.717 50 30 HHEARN CCc1c(C)nc(S[C@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)c(C#N)c1C ZINC000001010192 568762926 /nfs/dbraw/zinc/76/29/26/568762926.db2.gz QNHPQTPXAVYFKL-IBGZPJMESA-N 0 0 422.510 3.515 50 30 HHEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@@H]1c1ccc(OC)cc1 ZINC000001080004 568767497 /nfs/dbraw/zinc/76/74/97/568767497.db2.gz JWSWEBNFSXSIMS-GCJKJVERSA-N 0 0 411.454 3.554 50 30 HHEARN COc1cc2c(C#N)c(N(C)C(c3ccccc3)c3ccccc3)nc(N)c2c(N)n1 ZINC000025425929 568767863 /nfs/dbraw/zinc/76/78/63/568767863.db2.gz VEFIOXOEEQXCQH-UHFFFAOYSA-N 0 0 410.481 3.900 50 30 HHEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cn1nnc2ccccc21 ZINC000001085648 568768030 /nfs/dbraw/zinc/76/80/30/568768030.db2.gz FEUZIJWMKBSRBV-OEAKJJBVSA-N 0 0 416.510 3.809 50 30 HHEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC(C)(C)SC3 ZINC000002483298 568775108 /nfs/dbraw/zinc/77/51/08/568775108.db2.gz ARODHSCUHWDARX-UHFFFAOYSA-N 0 0 410.586 3.867 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2sc(C)c(C)c2c1=O ZINC000002622909 568788228 /nfs/dbraw/zinc/78/82/28/568788228.db2.gz YJWLBEDUTYCDJD-UHFFFAOYSA-N 0 0 424.551 3.869 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000002636354 568792197 /nfs/dbraw/zinc/79/21/97/568792197.db2.gz DYOOAALKCVOUOV-NRFANRHFSA-N 0 0 409.515 3.733 50 30 HHEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000002664602 568800056 /nfs/dbraw/zinc/80/00/56/568800056.db2.gz MSSHONJUALRGEU-UHFFFAOYSA-N 0 0 420.444 3.732 50 30 HHEARN Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000002776666 568807689 /nfs/dbraw/zinc/80/76/89/568807689.db2.gz ZEPXMLZZNACGHK-UHFFFAOYSA-N 0 0 419.226 3.876 50 30 HHEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC[C@H]2c2ccncc2)CC1 ZINC000028941177 568813407 /nfs/dbraw/zinc/81/34/07/568813407.db2.gz RYHADXUNLMOETE-IBGZPJMESA-N 0 0 417.469 3.781 50 30 HHEARN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000226918584 568824958 /nfs/dbraw/zinc/82/49/58/568824958.db2.gz JIYBIUMRFZYGLJ-DNVJHFABSA-N 0 0 409.445 3.918 50 30 HHEARN O=S(=O)(C/N=C(\NC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000006023519 568835501 /nfs/dbraw/zinc/83/55/01/568835501.db2.gz AFJFQZDRBQNZGK-UHFFFAOYSA-N 0 0 409.536 3.851 50 30 HHEARN Cc1ccc(S(=O)(=O)N(OS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000003014210 568838260 /nfs/dbraw/zinc/83/82/60/568838260.db2.gz UXFLGBMJMMINDT-UHFFFAOYSA-N 0 0 403.481 3.511 50 30 HHEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 ZINC000012527056 568843435 /nfs/dbraw/zinc/84/34/35/568843435.db2.gz GXOCMQANZRGJOI-UHFFFAOYSA-N 0 0 420.494 3.874 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O ZINC000019137970 568852567 /nfs/dbraw/zinc/85/25/67/568852567.db2.gz ZNIPVWPGFPDHOK-OAQYLSRUSA-N 0 0 416.433 3.887 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1 ZINC000003485274 568860878 /nfs/dbraw/zinc/86/08/78/568860878.db2.gz MJPCGHPMZQXRLJ-CQSZACIVSA-N 0 0 408.483 3.979 50 30 HHEARN O=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012568798 568861209 /nfs/dbraw/zinc/86/12/09/568861209.db2.gz QCMMNUDBYSMPFP-UHFFFAOYSA-N 0 0 424.526 3.600 50 30 HHEARN C=CCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1CC ZINC000003295600 568874882 /nfs/dbraw/zinc/87/48/82/568874882.db2.gz DNZSFLIOANYYMF-UHFFFAOYSA-N 0 0 405.574 3.594 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(OC)c1 ZINC000039768019 568878489 /nfs/dbraw/zinc/87/84/89/568878489.db2.gz NADPGZZHFCZSDT-UHFFFAOYSA-N 0 0 406.511 3.821 50 30 HHEARN CC(C)OC(=O)C[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1Cl ZINC000015358771 568881370 /nfs/dbraw/zinc/88/13/70/568881370.db2.gz DCYRLUIIRJOBPG-QGZVFWFLSA-N 0 0 406.891 3.573 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O ZINC000004092061 568885481 /nfs/dbraw/zinc/88/54/81/568885481.db2.gz SOGHJODWXPXQOA-VCHYOVAHSA-N 0 0 411.439 3.680 50 30 HHEARN C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000003382630 568892937 /nfs/dbraw/zinc/89/29/37/568892937.db2.gz PYVBFNCZYNCPNA-CQSZACIVSA-N 0 0 420.604 3.562 50 30 HHEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003447534 568904835 /nfs/dbraw/zinc/90/48/35/568904835.db2.gz DNSHDCABKDODQD-UHFFFAOYSA-N 0 0 421.526 3.517 50 30 HHEARN C=CCn1c(SCC(=O)NC(C)C)nc2scc(-c3cccs3)c2c1=O ZINC000003472685 568908034 /nfs/dbraw/zinc/90/80/34/568908034.db2.gz ZXNUSQNHTBVBNY-UHFFFAOYSA-N 0 0 405.570 3.989 50 30 HHEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1 ZINC000003525465 568912433 /nfs/dbraw/zinc/91/24/33/568912433.db2.gz LWFINWABYAEZHQ-IRXDYDNUSA-N 0 0 412.511 3.582 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)SC1=Nc1ccc(OC)cc1 ZINC000083309561 568914047 /nfs/dbraw/zinc/91/40/47/568914047.db2.gz SYIIZPCVRKNDEO-SFHVURJKSA-N 0 0 413.499 3.684 50 30 HHEARN N#CCCN(C(=O)CSc1ncnc2sccc21)c1ccc2c(c1)OCCO2 ZINC000003558880 568915678 /nfs/dbraw/zinc/91/56/78/568915678.db2.gz MSDUTTMJUJGURS-UHFFFAOYSA-N 0 0 412.496 3.501 50 30 HHEARN Cc1c(C(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)sc2cccc(F)c12 ZINC000058440523 568918691 /nfs/dbraw/zinc/91/86/91/568918691.db2.gz MUJKBTTZTRZCOW-UHFFFAOYSA-N 0 0 409.490 3.590 50 30 HHEARN C=CCn1c(=O)c2nc(C(=O)NC(C3CC3)C3CC3)cn2cc1-c1ccccc1Cl ZINC000072418812 568920369 /nfs/dbraw/zinc/92/03/69/568920369.db2.gz YFJVRKPAAQOWNI-UHFFFAOYSA-N 0 0 422.916 3.921 50 30 HHEARN CO/N=C(/CS(=O)(=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl ZINC000001382735 568921847 /nfs/dbraw/zinc/92/18/47/568921847.db2.gz HJDOQQSRHOKFTE-HKWRFOASSA-N 0 0 416.282 3.604 50 30 HHEARN Cc1cccc2c1ncc(C#N)c2N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C ZINC000084230212 568944960 /nfs/dbraw/zinc/94/49/60/568944960.db2.gz OHDQLWYEPKSCTB-MRXNPFEDSA-N 0 0 413.481 3.615 50 30 HHEARN CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000001436764 568957235 /nfs/dbraw/zinc/95/72/35/568957235.db2.gz GDGPHTHPVVWBQU-PGAZUGQPSA-N 0 0 407.469 3.999 50 30 HHEARN C#CC1(NS(=O)(=O)c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)CCCCC1 ZINC000004307085 568963522 /nfs/dbraw/zinc/96/35/22/568963522.db2.gz PHXREVXZMTVLBQ-UHFFFAOYSA-N 0 0 417.512 3.755 50 30 HHEARN C=CCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000005005411 568964546 /nfs/dbraw/zinc/96/45/46/568964546.db2.gz OYXLQDPXSMJUMQ-HMMYKYKNSA-N 0 0 417.421 3.928 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccncc1 ZINC000004937595 568964567 /nfs/dbraw/zinc/96/45/67/568964567.db2.gz ZEESUHQAJTVQRL-UHFFFAOYSA-N 0 0 405.405 3.674 50 30 HHEARN C=CCNC(=O)c1ccccc1NC(=O)CCCC(=O)OCCCc1ccccc1 ZINC000008554491 568979899 /nfs/dbraw/zinc/97/98/99/568979899.db2.gz XXQSEMNCIMDZJL-UHFFFAOYSA-N 0 0 408.498 3.887 50 30 HHEARN Cc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)co2)c(C)c1 ZINC000012809487 568979985 /nfs/dbraw/zinc/97/99/85/568979985.db2.gz ZZOZBBJIVKAQSU-QHCPKHFHSA-N 0 0 400.438 3.797 50 30 HHEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccoc2)n1-c1ccc(OC)cc1 ZINC000012217609 568994185 /nfs/dbraw/zinc/99/41/85/568994185.db2.gz HWCXZKQHQVCNRP-UHFFFAOYSA-N 0 0 404.879 3.644 50 30 HHEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccco2)n1-c1ccc(OC)cc1 ZINC000012245064 568994292 /nfs/dbraw/zinc/99/42/92/568994292.db2.gz PWXPOQQOMBQIAF-UHFFFAOYSA-N 0 0 404.879 3.644 50 30 HHEARN CSc1ccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)cc1 ZINC000012611958 568995329 /nfs/dbraw/zinc/99/53/29/568995329.db2.gz RSRBNFAJZZWTRU-KRWDZBQOSA-N 0 0 411.523 3.859 50 30 HHEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c1C ZINC000012854294 568997138 /nfs/dbraw/zinc/99/71/38/568997138.db2.gz KTERUWMTRSDONE-DEOSSOPVSA-N 0 0 405.498 3.647 50 30 HHEARN C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1cccc(Br)c1 ZINC000016115849 569005263 /nfs/dbraw/zinc/00/52/63/569005263.db2.gz WKJWXQYVSGBALU-LDADJPATSA-N 0 0 416.271 3.958 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C(=O)NC1=S ZINC000000635652 569005958 /nfs/dbraw/zinc/00/59/58/569005958.db2.gz XECIHHGFGOXLOU-LICLKQGHSA-N 0 0 413.930 3.869 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000018062988 569006123 /nfs/dbraw/zinc/00/61/23/569006123.db2.gz FKVWRADRRPJAPT-HXUWFJFHSA-N 0 0 415.405 3.768 50 30 HHEARN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O ZINC000000982015 569006153 /nfs/dbraw/zinc/00/61/53/569006153.db2.gz ZQEDSJIGTYXYBT-NTEUORMPSA-N 0 0 411.863 3.513 50 30 HHEARN C#CCOc1c(Cl)cc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1OC ZINC000002145923 569006982 /nfs/dbraw/zinc/00/69/82/569006982.db2.gz SBEGZSPMKXBICS-BOPFTXTBSA-N 0 0 412.898 3.618 50 30 HHEARN C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCC3 ZINC000002180583 569006990 /nfs/dbraw/zinc/00/69/90/569006990.db2.gz WSOWKTIQSRWZLJ-UHFFFAOYSA-N 0 0 418.569 3.710 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Br)cc1 ZINC000002484758 569007373 /nfs/dbraw/zinc/00/73/73/569007373.db2.gz SIOPCGHDKXUKPM-MRXNPFEDSA-N 0 0 421.316 3.829 50 30 HHEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(C)c2)[C@H](C)C1 ZINC000015786591 569007606 /nfs/dbraw/zinc/00/76/06/569007606.db2.gz XEEQKSQUXSSJHI-LJQANCHMSA-N 0 0 424.545 3.518 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000001464646 569009564 /nfs/dbraw/zinc/00/95/64/569009564.db2.gz UHWAHXKXSALGJE-GOSISDBHSA-N 0 0 421.478 3.946 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccccc1Br ZINC000002502856 569009586 /nfs/dbraw/zinc/00/95/86/569009586.db2.gz VQBVKMKQYPMLSJ-INIZCTEOSA-N 0 0 421.316 3.829 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000006149714 569014970 /nfs/dbraw/zinc/01/49/70/569014970.db2.gz FTBBMANDOXNZOR-HXUWFJFHSA-N 0 0 409.438 3.802 50 30 HHEARN Cc1sc2ncn(C[C@H](O)COc3ccc(C#N)cc3)c(=O)c2c1-c1ccccc1 ZINC000012899757 569020526 /nfs/dbraw/zinc/02/05/26/569020526.db2.gz UARIENRQLLSKRL-SFHVURJKSA-N 0 0 417.490 3.745 50 30 HHEARN CN(CCC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1c(Cl)cccc1Cl ZINC000012911566 569022037 /nfs/dbraw/zinc/02/20/37/569022037.db2.gz CPWGTLXAHZRPJN-UHFFFAOYSA-N 0 0 405.285 3.764 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000012970033 569039688 /nfs/dbraw/zinc/03/96/88/569039688.db2.gz DUEWDAIHBSLVJT-FQEVSTJZSA-N 0 0 415.449 3.967 50 30 HHEARN Cc1c(N=Cc2cccc(I)c2)c(=O)n(-c2ccccc2)n1C ZINC000252589068 569051297 /nfs/dbraw/zinc/05/12/97/569051297.db2.gz AGSOXHDKTBNUCV-UHFFFAOYSA-N 0 0 417.250 3.840 50 30 HHEARN CCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1 ZINC000001777813 569052572 /nfs/dbraw/zinc/05/25/72/569052572.db2.gz GYWCVXGIRSIJFH-PGMHBOJBSA-N 0 0 416.894 3.705 50 30 HHEARN COc1ccc(C2N=NC(=S)N2N=Cc2c(C)nn(-c3ccccc3)c2C)cc1 ZINC000244794712 569055102 /nfs/dbraw/zinc/05/51/02/569055102.db2.gz QSAWSDZHSJVGOO-UHFFFAOYSA-N 0 0 404.499 3.927 50 30 HHEARN CC(C)CN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000035770411 569058249 /nfs/dbraw/zinc/05/82/49/569058249.db2.gz FISKTLZQAOCHLS-UHFFFAOYSA-N 0 0 401.488 3.587 50 30 HHEARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000089420151 569060164 /nfs/dbraw/zinc/06/01/64/569060164.db2.gz NZJOGVLSZGPPFH-KRWDZBQOSA-N 0 0 424.526 3.682 50 30 HHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccccc2F)CC1 ZINC000064473626 569063811 /nfs/dbraw/zinc/06/38/11/569063811.db2.gz OTGARCUEXCBKEQ-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1C#N ZINC000026983420 569065128 /nfs/dbraw/zinc/06/51/28/569065128.db2.gz SBLLRYBSOVXHNZ-IIYDPXPESA-N 0 0 401.532 3.650 50 30 HHEARN CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000002050135 569071084 /nfs/dbraw/zinc/07/10/84/569071084.db2.gz VRZOKRZWVVZDNI-QGZVFWFLSA-N 0 0 419.469 3.887 50 30 HHEARN Cc1cccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1C ZINC000036092563 569090197 /nfs/dbraw/zinc/09/01/97/569090197.db2.gz RUZQSROSDLECMQ-UHFFFAOYSA-N 0 0 408.571 3.876 50 30 HHEARN CCOC(=O)c1sc2nc(SCC#N)n(CCc3ccccc3)c(=O)c2c1C ZINC000006724085 569099929 /nfs/dbraw/zinc/09/99/29/569099929.db2.gz VCDMUDYVJILQCQ-UHFFFAOYSA-N 0 0 413.524 3.802 50 30 HHEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccccc2)c1C ZINC000064813746 569100388 /nfs/dbraw/zinc/10/03/88/569100388.db2.gz VIIDIXGNARRKGQ-UHFFFAOYSA-N 0 0 413.481 3.542 50 30 HHEARN CC(C)CC(=O)N1CCS[C@@]12c1ccccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036166947 569102962 /nfs/dbraw/zinc/10/29/62/569102962.db2.gz WLMKHNCATBOGRF-HSZRJFAPSA-N 0 0 405.523 3.879 50 30 HHEARN COc1cc(OC)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1Cl ZINC000064838090 569106231 /nfs/dbraw/zinc/10/62/31/569106231.db2.gz WYJNMNXRVHITAE-UHFFFAOYSA-N 0 0 401.875 3.684 50 30 HHEARN Cc1nc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc2)sc1C ZINC000065240794 569203899 /nfs/dbraw/zinc/20/38/99/569203899.db2.gz PKPKIQMMLRJDPU-UHFFFAOYSA-N 0 0 403.511 3.656 50 30 HHEARN C=CCN(C(=O)CCCN1C(=O)c2ccccc2C1=O)c1nc2c(s1)CCCC2 ZINC000007405965 569236861 /nfs/dbraw/zinc/23/68/61/569236861.db2.gz JRCSFNCABPAXOW-UHFFFAOYSA-N 0 0 409.511 3.617 50 30 HHEARN N#Cc1cccnc1NCc1cccc(C(=O)N[C@H]2c3ccccc3CC[C@H]2CO)c1 ZINC000170611726 569245579 /nfs/dbraw/zinc/24/55/79/569245579.db2.gz VWFWXZRKTPIDAS-JTHBVZDNSA-N 0 0 412.493 3.591 50 30 HHEARN Cc1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(C#N)c1C ZINC000014595992 569260502 /nfs/dbraw/zinc/26/05/02/569260502.db2.gz RYUQUFPRJGLUCU-UHFFFAOYSA-N 0 0 423.947 3.927 50 30 HHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NCc1ccc(F)cc1 ZINC000016890301 569266713 /nfs/dbraw/zinc/26/67/13/569266713.db2.gz KBTRCPDUMROMSQ-UHFFFAOYSA-N 0 0 422.485 3.611 50 30 HHEARN CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C#N)cc1 ZINC000016890401 569266739 /nfs/dbraw/zinc/26/67/39/569266739.db2.gz ZHMWJYRKBKJKHY-NMWGTECJSA-N 0 0 410.227 3.576 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000017138610 569275496 /nfs/dbraw/zinc/27/54/96/569275496.db2.gz HNUCEVOYYOJETJ-ICSRJNTNSA-N 0 0 411.429 3.592 50 30 HHEARN C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc(Cl)c2)C1=O ZINC000002110688 569283985 /nfs/dbraw/zinc/28/39/85/569283985.db2.gz QTCYEMIFHQAJBJ-UGKGYDQZSA-N 0 0 405.885 3.692 50 30 biogenic HHEARN CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000006716459 569284616 /nfs/dbraw/zinc/28/46/16/569284616.db2.gz GPNHMOZDMYNCPO-PDUMRIMRSA-N 0 0 402.531 3.772 50 30 investigational HHEARN N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000007684026 569300714 /nfs/dbraw/zinc/30/07/14/569300714.db2.gz YKFZVRBYSCCHNU-UHFFFAOYSA-N 0 0 419.506 3.751 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000007718482 569302073 /nfs/dbraw/zinc/30/20/73/569302073.db2.gz VICCVQAWWAWAEG-DBWZVEGISA-N 0 0 414.552 3.527 50 30 HHEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(Cl)c1 ZINC000252620832 569307565 /nfs/dbraw/zinc/30/75/65/569307565.db2.gz MMYJODYTHDNXIB-UHFFFAOYSA-N 0 0 406.321 3.825 50 30 HHEARN COc1ccc2c(c1)CCC2=NOC(=O)c1ccccc1I ZINC000252627170 569310878 /nfs/dbraw/zinc/31/08/78/569310878.db2.gz ROCJTUDFUSLNLX-UHFFFAOYSA-N 0 0 407.207 3.807 50 30 HHEARN Cc1ccc2c(c1)O[C@@H](C)CN2S(=O)(=O)c1cccc(Br)c1C#N ZINC000241684914 569310962 /nfs/dbraw/zinc/31/09/62/569310962.db2.gz QGKLJZLIUZYITF-LBPRGKRZSA-N 0 0 407.289 3.605 50 30 HHEARN CCOC(=O)[C@@H](Cc1ccc(N=Cc2ccco2)cc1)N1C(=O)c2ccccc2C1=O ZINC000252629334 569311448 /nfs/dbraw/zinc/31/14/48/569311448.db2.gz UDUGBGAHHOTOLP-OAQYLSRUSA-N 0 0 416.433 3.801 50 30 HHEARN COC(=O)c1ccc(N=C2S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252630471 569311676 /nfs/dbraw/zinc/31/16/76/569311676.db2.gz VAIFFDRJRVGNKV-UQZIKHPZSA-N 0 0 411.439 3.924 50 30 HHEARN CCCCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002245590 569324121 /nfs/dbraw/zinc/32/41/21/569324121.db2.gz AQMDIKBZMNRLAV-VULFUBBASA-N 0 0 400.486 3.887 50 30 HHEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002299778 569369962 /nfs/dbraw/zinc/36/99/62/569369962.db2.gz RBUHMMRXSGCPJP-LJQANCHMSA-N 0 0 415.497 3.552 50 30 HHEARN C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCO ZINC000253500106 569382165 /nfs/dbraw/zinc/38/21/65/569382165.db2.gz WKAQQKOGFMXBAK-HPKCBJKVSA-N 0 0 406.588 3.544 50 30 biogenic HHEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002352712 569383165 /nfs/dbraw/zinc/38/31/65/569383165.db2.gz HNWBKGYQCXGSMV-ROUUACIJSA-N 0 0 412.534 3.933 50 30 HHEARN COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2C#N)cc1OC ZINC000002367949 569388158 /nfs/dbraw/zinc/38/81/58/569388158.db2.gz JZJQYFKDSLNLCS-UHFFFAOYSA-N 0 0 409.442 3.902 50 30 HHEARN CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000009130137 569391500 /nfs/dbraw/zinc/39/15/00/569391500.db2.gz XUUOGMZGTAKKRX-UHFFFAOYSA-N 0 0 420.494 3.695 50 30 HHEARN CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426820 569392698 /nfs/dbraw/zinc/39/26/98/569392698.db2.gz SLIVIEBYZWEYGX-UHFFFAOYSA-N 0 0 419.510 3.634 50 30 HHEARN Cc1ccc(-c2noc(CCC(=O)NCCNC(=O)c3ccccc3N)n2)cc1F ZINC000328594536 569415735 /nfs/dbraw/zinc/41/57/35/569415735.db2.gz RPZWHEILOATUQY-UHFFFAOYSA-N 0 0 411.437 3.660 50 30 HHEARN C[C@H](C(=O)Nc1nccs1)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1 ZINC000019335593 569419879 /nfs/dbraw/zinc/41/98/79/569419879.db2.gz MLJMQDWPEUMEOV-CYBMUJFWSA-N 0 0 401.455 3.535 50 30 HHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1 ZINC000038654323 571052758 /nfs/dbraw/zinc/05/27/58/571052758.db2.gz OSOZBDCUIRLSMS-UHFFFAOYSA-N 0 0 400.482 3.648 50 30 HHEARN N#Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1OCC(F)(F)F ZINC000040112250 571170266 /nfs/dbraw/zinc/17/02/66/571170266.db2.gz FKULQGMWPUBQKL-UHFFFAOYSA-N 0 0 410.264 3.568 50 30 HHEARN C=CCN1c2ccc(NC(=O)c3ccc(OC)cc3OC)cc2OCC(C)(C)C1=O ZINC000008958788 571181846 /nfs/dbraw/zinc/18/18/46/571181846.db2.gz REXUTGWKCGKLFK-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)OCCCS(=O)(=O)c2ccccc2)c1C#N ZINC000040153102 571200612 /nfs/dbraw/zinc/20/06/12/571200612.db2.gz LVIIDZANPIUOBX-UHFFFAOYSA-N 0 0 416.524 3.573 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1S(=O)(=O)N(C)C ZINC000040266672 571212976 /nfs/dbraw/zinc/21/29/76/571212976.db2.gz USXVJIKVDODYKS-UHFFFAOYSA-N 0 0 420.878 3.631 50 30 HHEARN C=CCn1c(SCc2nnc(-c3ccc(OC)cc3)o2)nnc1-c1ccncc1 ZINC000009054124 571216676 /nfs/dbraw/zinc/21/66/76/571216676.db2.gz ZVZZDAYRGJORFU-UHFFFAOYSA-N 0 0 406.471 3.877 50 30 HHEARN CC1(C)Cc2c(C#N)c(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2CO1 ZINC000009168177 571233170 /nfs/dbraw/zinc/23/31/70/571233170.db2.gz BMIZEYFRCMASTP-UHFFFAOYSA-N 0 0 402.388 3.540 50 30 HHEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000009240767 571240774 /nfs/dbraw/zinc/24/07/74/571240774.db2.gz FAKYUZCNAHAFCN-MVWSYIQLSA-N 0 0 421.371 3.641 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009312555 571247120 /nfs/dbraw/zinc/24/71/20/571247120.db2.gz XHJAATCWQOMMKD-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000009379663 571253618 /nfs/dbraw/zinc/25/36/18/571253618.db2.gz SOWFMWSQLRCPLJ-UHFFFAOYSA-N 0 0 418.074 3.998 50 30 HHEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3cccc(Cl)c3)nc2C#N)CC1 ZINC000009409850 571255729 /nfs/dbraw/zinc/25/57/29/571255729.db2.gz JPFPEMYELANIJE-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009419576 571256709 /nfs/dbraw/zinc/25/67/09/571256709.db2.gz RURSJFPPBULSRU-ZEYQEJGOSA-N 0 0 424.588 3.513 50 30 HHEARN C=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(OCC(N)=O)cc3)n2)c1C ZINC000010256436 571298662 /nfs/dbraw/zinc/29/86/62/571298662.db2.gz KWDQPGYMIRZCOE-UHFFFAOYSA-N 0 0 410.499 3.531 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N\c3ccccc3C)C2=O)CC1 ZINC000102806178 571314292 /nfs/dbraw/zinc/31/42/92/571314292.db2.gz HWFPIQJYKRRXHM-YYDJUVGSSA-N 0 0 405.498 3.695 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Br)ccc2F)cc1 ZINC000005156005 960661615 /nfs/dbraw/zinc/66/16/15/960661615.db2.gz REFGLUULNZUHSF-BJMVGYQFSA-N 0 0 412.280 3.735 50 30 HHEARN C=CCNc1nnc(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)s1 ZINC000005783649 960779848 /nfs/dbraw/zinc/77/98/48/960779848.db2.gz JCFRYKFQXVPXRF-UHFFFAOYSA-N 0 0 412.562 3.667 50 30 HHEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C ZINC000009503521 961647774 /nfs/dbraw/zinc/64/77/74/961647774.db2.gz QJDXGFOKRYWFHR-BQYQJAHWSA-N 0 0 402.403 3.630 50 30 HHEARN CCOc1ccc(OC)cc1C=C1SC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O ZINC000012562481 962293240 /nfs/dbraw/zinc/29/32/40/962293240.db2.gz KDBHMRLHBYQYMV-JAIQZWGSSA-N 0 0 422.462 3.885 50 30 HHEARN CCNC(=O)COc1ccc(/C=C/C(=O)c2cnn(-c3ccccc3)c2C)cc1OC ZINC000012811886 962329087 /nfs/dbraw/zinc/32/90/87/962329087.db2.gz XQDLCEVYIAYLQF-ZRDIBKRKSA-N 0 0 419.481 3.600 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1n[nH]c(C=Cc2ccc(C)o2)n1 ZINC000012840725 962338185 /nfs/dbraw/zinc/33/81/85/962338185.db2.gz SJRCNGJNUQYDIN-VOTSOKGWSA-N 0 0 415.500 3.861 50 30 HHEARN Cc1ccc(C(=O)N2C[C@H](C)SC2=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000013865725 962402189 /nfs/dbraw/zinc/40/21/89/962402189.db2.gz HJQTXUBTDCYCDX-HNNXBMFYSA-N 0 0 417.556 3.511 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000014197422 962442827 /nfs/dbraw/zinc/44/28/27/962442827.db2.gz NMHFNENNQOECAE-RUJXFNLJSA-N 0 0 417.552 3.542 50 30 HHEARN CCOCCC/N=C1\SCC(C)(C)N1C(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000018129824 963274556 /nfs/dbraw/zinc/27/45/56/963274556.db2.gz IPBNVQJPZUYKIW-FVNWPHNWSA-N 0 0 406.548 3.854 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)cc1 ZINC000024002040 963918553 /nfs/dbraw/zinc/91/85/53/963918553.db2.gz XMRZUKHPONURRS-SOFGYWHQSA-N 0 0 416.344 3.740 50 30 HHEARN NC(=NOCc1cc(Br)ccc1F)c1ccnc(N2CCCCC2)c1 ZINC000058498732 965758562 /nfs/dbraw/zinc/75/85/62/965758562.db2.gz RQVRCVQBFIGPRE-UHFFFAOYSA-N 0 0 407.287 3.811 50 30 HHEARN CC(=O)Nc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000096766288 969050802 /nfs/dbraw/zinc/05/08/02/969050802.db2.gz KCOSHHSXJRGQTJ-ZIOPAAQOSA-N 0 0 403.482 3.585 50 30 HHEARN CCNC(=O)COc1ccc(/C=C\C(=O)c2cnn(-c3ccccc3)c2C)cc1OC ZINC000096973254 969069677 /nfs/dbraw/zinc/06/96/77/969069677.db2.gz XQDLCEVYIAYLQF-BENRWUELSA-N 0 0 419.481 3.600 50 30 HHEARN COC(=O)c1ccc(COc2ccc(/C=C3\CCc4[nH]c(=O)ccc4C3=O)cc2)cc1 ZINC000221924879 970100859 /nfs/dbraw/zinc/10/08/59/970100859.db2.gz XYJPAYZXLDNCNG-XMHGGMMESA-N 0 0 415.445 3.953 50 30 HHEARN CC(=NOCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cncn2)cc1 ZINC000254449806 970573142 /nfs/dbraw/zinc/57/31/42/970573142.db2.gz UTSFYFPVOSPUTN-OQOKOFKUSA-N 0 0 421.545 3.729 50 30 HHEARN COc1cccc(OCC(=O)N=C2N=C3C=CC(Cl)=CN3Cc3ccccc32)c1 ZINC000254557036 970573992 /nfs/dbraw/zinc/57/39/92/970573992.db2.gz CIUJVHVBJLIHRI-UHFFFAOYSA-N 0 0 407.857 3.912 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000254772220 970579345 /nfs/dbraw/zinc/57/93/45/970579345.db2.gz VICCVQAWWAWAEG-MOPGFXCFSA-N 0 0 414.552 3.527 50 30 HHEARN COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1ccccc1Cl ZINC000254765148 970579467 /nfs/dbraw/zinc/57/94/67/970579467.db2.gz IVQYTAXIJOJION-QGZVFWFLSA-N 0 0 417.918 3.947 50 30 HHEARN Cc1cccc(C(=O)N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c1 ZINC000000631135 132229385 /nfs/dbraw/zinc/22/93/85/132229385.db2.gz GAYNNSXKRAXFFA-UHFFFAOYSA-N 0 0 409.493 3.938 50 30 HHEARN COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002343678 132252832 /nfs/dbraw/zinc/25/28/32/132252832.db2.gz FSKSVPYYRDWVDD-HXUWFJFHSA-N 0 0 422.510 3.667 50 30 HHEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000011342920 132348058 /nfs/dbraw/zinc/34/80/58/132348058.db2.gz FBQCPZZBHRVUQG-CQSZACIVSA-N 0 0 419.403 3.820 50 30 HHEARN N#Cc1ccnc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3CC4)CC2)c1 ZINC000012748608 132366548 /nfs/dbraw/zinc/36/65/48/132366548.db2.gz CVCZXQVSZURJDF-UHFFFAOYSA-N 0 0 400.507 3.743 50 30 HHEARN C#CCOc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000009296054 518321128 /nfs/dbraw/zinc/32/11/28/518321128.db2.gz IWVMUVFUKUQWCQ-UDWIEESQSA-N 0 0 413.300 3.891 50 30 HHEARN C#C[C@@](C)(CC)NC(=O)c1cnn2c1nc(-c1cccc(OC)c1)cc2C(F)(F)F ZINC000001074410 518351981 /nfs/dbraw/zinc/35/19/81/518351981.db2.gz OHTQEPPXXDVEDH-FQEVSTJZSA-N 0 0 416.403 3.955 50 30 HHEARN C=C(C)Cn1c2sc3c(c2c2nc(-c4ccncc4)nn2c1=O)CC(C)(C)OC3 ZINC000013691773 518640074 /nfs/dbraw/zinc/64/00/74/518640074.db2.gz YAWJMJXGEUTTLZ-UHFFFAOYSA-N 0 0 407.499 3.595 50 30 HHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1cccs1 ZINC000036003371 518760318 /nfs/dbraw/zinc/76/03/18/518760318.db2.gz FZOKPCLWAWULGE-UHFFFAOYSA-N 0 0 402.516 3.874 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C ZINC000037171555 518789814 /nfs/dbraw/zinc/78/98/14/518789814.db2.gz MNMAMLYRQGQYKT-HSZRJFAPSA-N 0 0 423.538 3.652 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000010537087 518798289 /nfs/dbraw/zinc/79/82/89/518798289.db2.gz VHWSNVFPOPVKFE-UHFFFAOYSA-N 0 0 419.890 3.776 50 30 HHEARN C=CCN1C(=O)N[C@@H](c2c(F)cccc2Cl)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354326 518839012 /nfs/dbraw/zinc/83/90/12/518839012.db2.gz HBNAQQDRVPSQGS-QGZVFWFLSA-N 0 0 404.829 3.941 50 30 HHEARN C=CCN1C(=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1 ZINC000020677706 518844890 /nfs/dbraw/zinc/84/48/90/518844890.db2.gz CERRYZNFCOZWAY-LJQANCHMSA-N 0 0 421.806 3.803 50 30 HHEARN C=CCN1C(=O)[C@H]2[C@H]3C=C(C)c4cc(C)ccc4N3[C@@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000253529940 518847309 /nfs/dbraw/zinc/84/73/09/518847309.db2.gz YJULUHDKCLEFCY-WZYRSQIMSA-N 0 0 412.489 3.639 50 30 HHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@H]2C1=O ZINC000013683596 518847861 /nfs/dbraw/zinc/84/78/61/518847861.db2.gz YJULUHDKCLEFCY-SSGKUCQKSA-N 0 0 412.489 3.639 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)c(C)c2)CC1=O ZINC000033320898 518873293 /nfs/dbraw/zinc/87/32/93/518873293.db2.gz XRYJUVBFGFECFD-PMACEKPBSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccc(C(=O)NCc3ccccc3)cc2-c2ccccc2S1(=O)=O ZINC000033271876 518873807 /nfs/dbraw/zinc/87/38/07/518873807.db2.gz NUVYURVPYXQBGD-UHFFFAOYSA-N 0 0 404.491 3.978 50 30 HHEARN C=CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000020719294 518878654 /nfs/dbraw/zinc/87/86/54/518878654.db2.gz LRGXJRPTNVXBND-QHCPKHFHSA-N 0 0 400.438 3.691 50 30 HHEARN C=CCNC(=O)CCCN1C(=O)/C(=C\c2ccccc2OC(F)F)SC1=S ZINC000033766389 518884816 /nfs/dbraw/zinc/88/48/16/518884816.db2.gz NDERAJCBVLJMRO-SDNWHVSQSA-N 0 0 412.483 3.572 50 30 HHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2c(C)noc2C)cc1OC ZINC000007734691 519034846 /nfs/dbraw/zinc/03/48/46/519034846.db2.gz KZMBNSIRRFFLPX-SFHVURJKSA-N 0 0 400.475 3.686 50 30 HHEARN C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCCOc1ccccc1 ZINC000035655185 519176013 /nfs/dbraw/zinc/17/60/13/519176013.db2.gz GVFWVSDYJLDXFQ-UHFFFAOYSA-N 0 0 412.490 3.956 50 30 HHEARN C=CCn1c(CN(C)Cc2cc3c(c(OC)c2)OCO3)nnc1SCC(=C)Cl ZINC000055182505 519177748 /nfs/dbraw/zinc/17/77/48/519177748.db2.gz ZDRJGCKANBWITG-UHFFFAOYSA-N 0 0 422.938 3.678 50 30 HHEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000009508610 519190478 /nfs/dbraw/zinc/19/04/78/519190478.db2.gz TUNYLXGWNRRAEX-UHFFFAOYSA-N 0 0 419.507 3.678 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nc2cc(Cl)ccc2c1=O ZINC000009353846 519227278 /nfs/dbraw/zinc/22/72/78/519227278.db2.gz DNIGIMYCQNDQRZ-UHFFFAOYSA-N 0 0 406.920 3.732 50 30 HHEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1sc(N)nc1C ZINC000001447212 519238356 /nfs/dbraw/zinc/23/83/56/519238356.db2.gz WKMKYRJLSWOJLR-UHFFFAOYSA-N 0 0 401.517 3.557 50 30 HHEARN C=CCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000040127460 519253681 /nfs/dbraw/zinc/25/36/81/519253681.db2.gz NCGKWLZAJHZCIK-HNNXBMFYSA-N 0 0 419.514 3.969 50 30 HHEARN CC(=O)N[C@@H](CC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C)c1ccccc1 ZINC000097653160 519685003 /nfs/dbraw/zinc/68/50/03/519685003.db2.gz AYCICYKFNVNTBT-VSIOZEBNSA-N 0 0 420.509 3.678 50 30 HHEARN CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1 ZINC000033343427 520398628 /nfs/dbraw/zinc/39/86/28/520398628.db2.gz GYWCVXGIRSIJFH-LTGZKZEYSA-N 0 0 416.894 3.705 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N2CCOCC2)cc1 ZINC000019866108 520496111 /nfs/dbraw/zinc/49/61/11/520496111.db2.gz UBOYBACGFHNSCL-QFIPXVFZSA-N 0 0 424.541 3.690 50 30 HHEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000024017521 520513544 /nfs/dbraw/zinc/51/35/44/520513544.db2.gz ISKNKTCGXMRKFW-GYHWCHFESA-N 0 0 421.522 3.864 50 30 HHEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccn2C)C1=O ZINC000036258605 520534709 /nfs/dbraw/zinc/53/47/09/520534709.db2.gz LIPQKQHPVKPHFI-SFQUDFHCSA-N 0 0 414.483 3.586 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(NC(C)=O)cc2)cc1 ZINC000034720064 520788543 /nfs/dbraw/zinc/78/85/43/520788543.db2.gz YNBNDVVTIVHVNV-NVNXTCNLSA-N 0 0 400.500 3.572 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000001432346 521090054 /nfs/dbraw/zinc/09/00/54/521090054.db2.gz ZDXCZXCZJTWWRN-SIFCLUCFSA-N 0 0 413.470 3.681 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000020806649 521235767 /nfs/dbraw/zinc/23/57/67/521235767.db2.gz WULQAXHSNKFAJB-UTKZUKDTSA-N 0 0 419.477 3.943 50 30 HHEARN CCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000000848028 521580095 /nfs/dbraw/zinc/58/00/95/521580095.db2.gz JQNQTGRLOVVQBR-OPAMFIHVSA-N 0 0 411.498 3.775 50 30 biogenic HHEARN COCC[C@@H](NC(=O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C)C(=O)OC ZINC000328594035 521784041 /nfs/dbraw/zinc/78/40/41/521784041.db2.gz JWZOJCSEPVLBSS-LJQANCHMSA-N 0 0 424.501 3.870 50 30 HHEARN COc1cc(/C=C2/CC/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O ZINC000031904839 521950450 /nfs/dbraw/zinc/95/04/50/521950450.db2.gz RZFRGTCAMDRPMQ-DUGOVBPYSA-N 0 0 412.438 3.962 50 30 HHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000032575573 523179712 /nfs/dbraw/zinc/17/97/12/523179712.db2.gz GJYYNDLYZSJVPL-UCQKPKSFSA-N 0 0 412.515 3.695 50 30 HHEARN CCn1cc(/C=C2\Oc3cc(OCC(=O)OC)ccc3C2=O)c2cc(OC)ccc21 ZINC000028182587 523307094 /nfs/dbraw/zinc/30/70/94/523307094.db2.gz DWJMJWGJDIEFEU-NKVSQWTQSA-N 0 0 407.422 3.838 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(OC)c1 ZINC000101315548 523668508 /nfs/dbraw/zinc/66/85/08/523668508.db2.gz HGTSHSMNNIXMTE-XOJPMGEXSA-N 0 0 422.481 3.935 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1 ZINC000040134746 523786390 /nfs/dbraw/zinc/78/63/90/523786390.db2.gz MHDSZWZUGILUAB-ZBJSNUHESA-N 0 0 413.524 3.966 50 30 HHEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2ccnn2CC)s1 ZINC000020607207 523876523 /nfs/dbraw/zinc/87/65/23/523876523.db2.gz RBTRODDGWZBFRW-AWEZNQCLSA-N 0 0 422.436 3.833 50 30 HHEARN COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1 ZINC000018054987 523948536 /nfs/dbraw/zinc/94/85/36/523948536.db2.gz GYYADJXQGLNYJJ-UHFFFAOYSA-N 0 0 421.522 3.582 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 ZINC000019762029 523968574 /nfs/dbraw/zinc/96/85/74/523968574.db2.gz INISUTIWWIZODB-WMZHIEFXSA-N 0 0 418.493 3.633 50 30 HHEARN CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21 ZINC000058263811 523996488 /nfs/dbraw/zinc/99/64/88/523996488.db2.gz HNDPMLFETDRIHF-BJLQDIEVSA-N 0 0 410.562 3.626 50 30 HHEARN 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)o1 ZINC000035403794 524007668 /nfs/dbraw/zinc/00/76/68/524007668.db2.gz RDLJZNUMTRHEIM-IPSOFBGUSA-N 0 0 415.486 3.543 50 30 HHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 ZINC000033655179 524008194 /nfs/dbraw/zinc/00/81/94/524008194.db2.gz AVIXOVHIYMFHQP-ZYNLMZJJSA-N 0 0 417.527 3.703 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCC(NC(=O)c2ccccc2)CC1 ZINC000032865675 524033794 /nfs/dbraw/zinc/03/37/94/524033794.db2.gz YSJQWNQVRHJXHC-ULJHMMPZSA-N 0 0 417.553 3.761 50 30 HHEARN COc1ccc(N2CCN(c3oc(COc4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000000934590 524439252 /nfs/dbraw/zinc/43/92/52/524439252.db2.gz KFHQVKQFYLXWEH-UHFFFAOYSA-N 0 0 404.470 3.769 50 30 HHEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3ccco3)S2(=O)=O)cc1 ZINC000020575678 524486667 /nfs/dbraw/zinc/48/66/67/524486667.db2.gz BXUBMYWLDURPFC-PDGQHHTCSA-N 0 0 414.508 3.813 50 30 HHEARN Cc1ccc(CSCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000032827926 524643140 /nfs/dbraw/zinc/64/31/40/524643140.db2.gz YAZILRHMVIUBQM-UHFFFAOYSA-N 0 0 419.554 3.617 50 30 HHEARN COc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c(OC)c1 ZINC000020953354 525251062 /nfs/dbraw/zinc/25/10/62/525251062.db2.gz AKDDWFZKUWKJMM-FQEVSTJZSA-N 0 0 411.477 3.927 50 30 HHEARN CC(=O)c1ccc(N2CCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)c(F)c1 ZINC000011008271 534849089 /nfs/dbraw/zinc/84/90/89/534849089.db2.gz YHYAYTBKIYINIA-UHFFFAOYSA-N 0 0 420.444 3.555 50 30 HHEARN Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009060906 525685227 /nfs/dbraw/zinc/68/52/27/525685227.db2.gz LWNNERADBDXDIB-RPPGKUMJSA-N 0 0 411.469 3.690 50 30 HHEARN Cc1c2cccc(F)c2oc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035388230 525974209 /nfs/dbraw/zinc/97/42/09/525974209.db2.gz HRDJFDHWZORURJ-UHFFFAOYSA-N 0 0 415.446 3.603 50 30 HHEARN N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000032682587 526511296 /nfs/dbraw/zinc/51/12/96/526511296.db2.gz CGERJLBEDJJVFK-LJQANCHMSA-N 0 0 410.474 3.798 50 30 HHEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1oc2ccccc2c1COc1ccccc1 ZINC000008231996 526526127 /nfs/dbraw/zinc/52/61/27/526526127.db2.gz IYARHBVUIOULGL-UHFFFAOYSA-N 0 0 415.453 3.551 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000023805945 526750508 /nfs/dbraw/zinc/75/05/08/526750508.db2.gz XCFUXXUDPLOMQV-IBGZPJMESA-N 0 0 407.539 3.646 50 30 HHEARN Cc1oc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1S(=O)(=O)N(C)C ZINC000040288043 526752737 /nfs/dbraw/zinc/75/27/37/526752737.db2.gz ISZLXIZNGPLWOY-LBPRGKRZSA-N 0 0 400.460 3.538 50 30 HHEARN O=C(c1cccc(Cl)c1)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000001112068 526759475 /nfs/dbraw/zinc/75/94/75/526759475.db2.gz QQXYHAHMBGFVAR-UHFFFAOYSA-N 0 0 415.276 3.627 50 30 HHEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccc(F)cc1 ZINC000020558923 527133422 /nfs/dbraw/zinc/13/34/22/527133422.db2.gz RJOWXPVFOQTCMK-PXLXIMEGSA-N 0 0 422.481 3.990 50 30 HHEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1ccco1 ZINC000020575784 527139491 /nfs/dbraw/zinc/13/94/91/527139491.db2.gz WPWXPNKVTCYFDT-BOPFTXTBSA-N 0 0 418.471 3.644 50 30 HHEARN O=C1c2ccccc2C(=O)C1=CNc1ncc(Br)cc1Br ZINC000000643775 557034014 /nfs/dbraw/zinc/03/40/14/557034014.db2.gz KXVZAWHWNXXJAY-UHFFFAOYSA-N 0 0 408.049 3.982 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 ZINC000000720013 557069703 /nfs/dbraw/zinc/06/97/03/557069703.db2.gz SMBZXELZRDVSAT-ZPDQPEGFSA-N 0 0 408.454 3.632 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OCC)cc1 ZINC000002172158 557321941 /nfs/dbraw/zinc/32/19/41/557321941.db2.gz DIPYKYCJHOHRCQ-WMZOPIPTSA-N 0 0 400.500 3.853 50 30 HHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1Cl ZINC000002511884 557353764 /nfs/dbraw/zinc/35/37/64/557353764.db2.gz MMLYCMQVBKVQJR-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccs1 ZINC000002519904 557354369 /nfs/dbraw/zinc/35/43/69/557354369.db2.gz RZEAFQLJBBVPMH-UDWIEESQSA-N 0 0 420.899 3.933 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1 ZINC000004019576 557505598 /nfs/dbraw/zinc/50/55/98/557505598.db2.gz QTPNFUYRMCEHSD-QRQCRPRQSA-N 0 0 421.493 3.797 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000010553514 557519537 /nfs/dbraw/zinc/51/95/37/557519537.db2.gz UEHDCNIYAKFWIU-UHFFFAOYSA-N 0 0 410.474 3.621 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000004312283 557539536 /nfs/dbraw/zinc/53/95/36/557539536.db2.gz VIQKGIHJQMFAPV-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN CN(C)C=CC(=O)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000004363479 557547074 /nfs/dbraw/zinc/54/70/74/557547074.db2.gz AYJZUMSJHYTDHA-OUKQBFOZSA-N 0 0 407.470 3.952 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000004507727 557561667 /nfs/dbraw/zinc/56/16/67/557561667.db2.gz IDXIYZYGCVGWIU-XDHOZWIPSA-N 0 0 411.321 3.936 50 30 HHEARN CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O ZINC000004667434 557578933 /nfs/dbraw/zinc/57/89/33/557578933.db2.gz WQJHCJRBEYRRKP-XVNBXDOJSA-N 0 0 402.244 3.866 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)c1 ZINC000004914149 557613244 /nfs/dbraw/zinc/61/32/44/557613244.db2.gz BTYUXGDRFAQNFD-KBXCAEBGSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1 ZINC000004986736 557621053 /nfs/dbraw/zinc/62/10/53/557621053.db2.gz LOZVIRKBVFJOFX-MAUKXSAKSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc(OC)c1OC ZINC000004987432 557621666 /nfs/dbraw/zinc/62/16/66/557621666.db2.gz DEAUDTCDHQTNCH-NVXWUHKLSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000004987504 557621669 /nfs/dbraw/zinc/62/16/69/557621669.db2.gz CEOIAMAPUQKKOV-RDJZCZTQSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005129301 557637578 /nfs/dbraw/zinc/63/75/78/557637578.db2.gz SWFZFCNBXPUFAL-OAHLLOKOSA-N 0 0 413.499 3.650 50 30 HHEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000005130660 557637592 /nfs/dbraw/zinc/63/75/92/557637592.db2.gz YMUJDIUDOXNYRO-JOCHJYFZSA-N 0 0 417.465 3.725 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(Cl)cc1Cl ZINC000005155539 557638332 /nfs/dbraw/zinc/63/83/32/557638332.db2.gz LBSPPJVLEFOIJG-ZDUSSCGKSA-N 0 0 406.269 3.571 50 30 HHEARN Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1 ZINC000005426572 557653089 /nfs/dbraw/zinc/65/30/89/557653089.db2.gz AMXXAVCBJGRLFU-UHFFFAOYSA-N 0 0 403.305 3.709 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)o2)cc1 ZINC000005565098 557662202 /nfs/dbraw/zinc/66/22/02/557662202.db2.gz BWXFMHYNIOPZMP-YLJYHZDGSA-N 0 0 411.454 3.744 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1OC ZINC000005583088 557663444 /nfs/dbraw/zinc/66/34/44/557663444.db2.gz UFHHDGICBFDCRV-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000006739574 557718455 /nfs/dbraw/zinc/71/84/55/557718455.db2.gz MZGAKNIAESXISW-OAQYLSRUSA-N 0 0 407.466 3.785 50 30 HHEARN N=C(NOC(=O)COc1ccc(Cl)cc1Cl)c1cccc(Br)c1 ZINC000006974403 557731762 /nfs/dbraw/zinc/73/17/62/557731762.db2.gz HARJLBMGLCFRBK-UHFFFAOYSA-N 0 0 418.074 3.998 50 30 HHEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc4c(c3)CCC4)o2)cnn1C ZINC000002798143 557762127 /nfs/dbraw/zinc/76/21/27/557762127.db2.gz UAULBQRCJKEQMY-DHRITJCHSA-N 0 0 406.486 3.971 50 30 HHEARN COC(=O)c1ccc(COc2cccc(/C=N/n3c(SC)nnc3C(F)F)c2)o1 ZINC000002792755 557764645 /nfs/dbraw/zinc/76/46/45/557764645.db2.gz PFOKHIZEEJVFEQ-ZVBGSRNCSA-N 0 0 422.413 3.778 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008738331 557803283 /nfs/dbraw/zinc/80/32/83/557803283.db2.gz GHFBWVJCQOLKSW-FQEVSTJZSA-N 0 0 404.422 3.852 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)c1 ZINC000008915025 557813995 /nfs/dbraw/zinc/81/39/95/557813995.db2.gz ZWJQRHPUNNPIQA-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008996757 557818101 /nfs/dbraw/zinc/81/81/01/557818101.db2.gz QBWWNTOQWHFIPV-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 ZINC000019770386 558279429 /nfs/dbraw/zinc/27/94/29/558279429.db2.gz HRJLSSUOFSXQSB-HXUWFJFHSA-N 0 0 400.544 3.982 50 30 HHEARN Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012076012 558319979 /nfs/dbraw/zinc/31/99/79/558319979.db2.gz XPEFYDVAKRFUDT-INIZCTEOSA-N 0 0 416.493 3.743 50 30 HHEARN N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCCN1CCOCC1 ZINC000020442864 558363719 /nfs/dbraw/zinc/36/37/19/558363719.db2.gz VNFUBVNOOAIKTF-UHFFFAOYSA-N 0 0 418.497 3.926 50 30 HHEARN CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000012311654 558377242 /nfs/dbraw/zinc/37/72/42/558377242.db2.gz PGVAYZOITNHWPL-OKZBNKHCSA-N 0 0 409.534 3.547 50 30 HHEARN CC[C@]1(c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CCCCN(C)C1=O ZINC000004343805 558424240 /nfs/dbraw/zinc/42/42/40/558424240.db2.gz PZBZTBWJXULYBP-JOCHJYFZSA-N 0 0 412.511 3.616 50 30 HHEARN Clc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000004358379 558446623 /nfs/dbraw/zinc/44/66/23/558446623.db2.gz CKKBZVBIMUQJHL-HYARGMPZSA-N 0 0 409.881 3.551 50 30 HHEARN Cc1nnc(=O)[nH]c1NN=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000004422781 558533970 /nfs/dbraw/zinc/53/39/70/558533970.db2.gz VRUMPCQXZVLIDX-ZVBGSRNCSA-N 0 0 404.257 3.805 50 30 HHEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Cl)cc1 ZINC000013551577 558539183 /nfs/dbraw/zinc/53/91/83/558539183.db2.gz ZBPORWRQUVBCLE-JKHIYUEESA-N 0 0 418.881 3.820 50 30 HHEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1 ZINC000013552169 558539351 /nfs/dbraw/zinc/53/93/51/558539351.db2.gz UOJRZGJIUWEXEB-YVJZOELXSA-N 0 0 406.920 3.742 50 30 HHEARN Cc1ccc(C(=O)N=C(Nc2cccc(C)c2)Nc2nc3c(c(=O)[nH]2)CCCC3)cc1 ZINC000013689458 558571850 /nfs/dbraw/zinc/57/18/50/558571850.db2.gz RFHIKBHCAYJFLY-UHFFFAOYSA-N 0 0 415.497 3.986 50 30 HHEARN CCOC(=O)[C@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000004452540 558592526 /nfs/dbraw/zinc/59/25/26/558592526.db2.gz ZGAOCDGBNVPUBL-KRWDZBQOSA-N 0 0 417.453 3.648 50 30 HHEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccccc3)C(=O)N2CC)cc1 ZINC000013843761 558597520 /nfs/dbraw/zinc/59/75/20/558597520.db2.gz NUAJRMVVYWKFFU-PTPABZONSA-N 0 0 400.525 3.930 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000017092983 558821402 /nfs/dbraw/zinc/82/14/02/558821402.db2.gz SKEOOAINIBETOE-KSSFIOAISA-N 0 0 422.437 3.616 50 30 HHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000017180223 558825141 /nfs/dbraw/zinc/82/51/41/558825141.db2.gz PLRGVMAETXLRHB-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1 ZINC000017919500 558828791 /nfs/dbraw/zinc/82/87/91/558828791.db2.gz MQVYLBMCUWXOEE-YJYMSZOUSA-N 0 0 413.495 3.686 50 30 HHEARN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000018095800 558831146 /nfs/dbraw/zinc/83/11/46/558831146.db2.gz LYYKXBCENXKDFM-OAHLLOKOSA-N 0 0 407.417 3.978 50 30 HHEARN CCN=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018163229 558832374 /nfs/dbraw/zinc/83/23/74/558832374.db2.gz MLZLTYKARCXDGQ-IBGZPJMESA-N 0 0 411.527 3.974 50 30 HHEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(Br)c1O ZINC000013914732 558832670 /nfs/dbraw/zinc/83/26/70/558832670.db2.gz MPVKAASEEMBGER-MRXNPFEDSA-N 0 0 417.259 3.674 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000018222422 558834092 /nfs/dbraw/zinc/83/40/92/558834092.db2.gz DIDFJVQPFNEISS-YEJXKQKISA-N 0 0 408.408 3.981 50 30 HHEARN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC#Cc1ccc(Cl)cc1 ZINC000072313687 558840872 /nfs/dbraw/zinc/84/08/72/558840872.db2.gz WDQYLECZYNDSBT-UHFFFAOYSA-N 0 0 405.932 3.501 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1F ZINC000013727058 558859841 /nfs/dbraw/zinc/85/98/41/558859841.db2.gz VBDNPPSHQPGBRH-LJQANCHMSA-N 0 0 408.385 3.601 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)cc1OC ZINC000013734404 558861827 /nfs/dbraw/zinc/86/18/27/558861827.db2.gz MPEDDYRXLAGNRH-VBHHZLGVSA-N 0 0 423.465 3.651 50 30 HHEARN Cc1cc(OC(=O)c2ccc3c(c2)OCO3)cc2c1C(=O)/C(=C\c1cccnc1)O2 ZINC000068738211 558864778 /nfs/dbraw/zinc/86/47/78/558864778.db2.gz VMHBOBQYQBLFOK-DNTJNYDQSA-N 0 0 401.374 3.954 50 30 HHEARN CCOc1cc(C#N)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC ZINC000004619089 558865208 /nfs/dbraw/zinc/86/52/08/558865208.db2.gz CIVSBOOZUWORMV-UHFFFAOYSA-N 0 0 400.431 3.634 50 30 HHEARN CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(-n2cnnc2)c1 ZINC000033087389 558871166 /nfs/dbraw/zinc/87/11/66/558871166.db2.gz FLBMMELAKVYYKD-AWEZNQCLSA-N 0 0 421.526 3.905 50 30 HHEARN C=CCc1ccc(OCCn2cc(/C=N/NC(=S)NC)c3ccccc32)c(OC)c1 ZINC000004663497 558875880 /nfs/dbraw/zinc/87/58/80/558875880.db2.gz SWELKXVMBCHPMC-MFKUBSTISA-N 0 0 422.554 3.885 50 30 HHEARN COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000004680244 558891398 /nfs/dbraw/zinc/89/13/98/558891398.db2.gz VAIFFDRJRVGNKV-QTFLQNGUSA-N 0 0 411.439 3.924 50 30 HHEARN COc1ccc(C=C2SC(=O)N=C2Nc2cccc(Cl)c2)cc1OCC(N)=O ZINC000072401157 558935709 /nfs/dbraw/zinc/93/57/09/558935709.db2.gz JPLYFBQENRTFJS-PXNMLYILSA-N 0 0 417.874 3.945 50 30 HHEARN CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccccc1 ZINC000013960435 559012173 /nfs/dbraw/zinc/01/21/73/559012173.db2.gz RDKTUYIZLLLYNB-IBGZPJMESA-N 0 0 422.510 3.534 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000086005696 559058040 /nfs/dbraw/zinc/05/80/40/559058040.db2.gz ZCQQLOJAXBBSRR-FQEVSTJZSA-N 0 0 423.419 3.830 50 30 HHEARN C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nccs1 ZINC000004814628 559077338 /nfs/dbraw/zinc/07/73/38/559077338.db2.gz KQHPOSMHLKPUKR-CQSZACIVSA-N 0 0 415.544 3.927 50 30 HHEARN CC1(C)CC(=O)C(C(c2ccc(O)cc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100005179 559128403 /nfs/dbraw/zinc/12/84/03/559128403.db2.gz YOHDMGBLKYYXTO-IBGZPJMESA-N 0 0 400.471 3.957 50 30 HHEARN Cc1c(/N=C/c2cccc(I)c2)c(=O)n(-c2ccccc2)n1C ZINC000100164289 559131430 /nfs/dbraw/zinc/13/14/30/559131430.db2.gz AGSOXHDKTBNUCV-UDWIEESQSA-N 0 0 417.250 3.840 50 30 HHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1 ZINC000100518396 559136201 /nfs/dbraw/zinc/13/62/01/559136201.db2.gz QLZCUTLVDDTVHF-IMQYADFFSA-N 0 0 418.881 3.793 50 30 HHEARN C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000102787766 559152865 /nfs/dbraw/zinc/15/28/65/559152865.db2.gz ZKQUCUHJKIFARU-GYKMOOBXSA-N 0 0 417.556 3.619 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(Cl)cc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000100130189 559162855 /nfs/dbraw/zinc/16/28/55/559162855.db2.gz MCRCXKMTSFNIRE-CYBMUJFWSA-N 0 0 406.269 3.571 50 30 HHEARN Cc1sc(Br)nc1C(=O)NC[C@H](c1ccccc1)N1CCOCC1 ZINC000328595976 559171061 /nfs/dbraw/zinc/17/10/61/559171061.db2.gz MGIFXAUPTMLUCX-CQSZACIVSA-N 0 0 410.337 3.592 50 30 HHEARN COc1cccc(C(=O)NCC(=O)OCc2ccc(-c3ccccc3C#N)cc2)c1 ZINC000023451536 559174517 /nfs/dbraw/zinc/17/45/17/559174517.db2.gz SCEJASAVNNLBCJ-UHFFFAOYSA-N 0 0 400.434 3.707 50 30 HHEARN Cc1ccc(S(N)(=O)=O)cc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1 ZINC000023456505 559176129 /nfs/dbraw/zinc/17/61/29/559176129.db2.gz VNXLNNCABGGWEN-UHFFFAOYSA-N 0 0 406.463 3.538 50 30 HHEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000100279563 559191782 /nfs/dbraw/zinc/19/17/82/559191782.db2.gz SNMZKRNNYICYGQ-NOQVSKCTSA-N 0 0 412.467 3.724 50 30 HHEARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004898668 559199029 /nfs/dbraw/zinc/19/90/29/559199029.db2.gz MFXALGJYJABKLC-WQZUMXOESA-N 0 0 409.511 3.544 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc(C)cc2c1=O ZINC000004934786 559210038 /nfs/dbraw/zinc/21/00/38/559210038.db2.gz ZOBHZEMOVOVUAZ-UHFFFAOYSA-N 0 0 414.556 3.749 50 30 HHEARN CC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000004934420 559211066 /nfs/dbraw/zinc/21/10/66/559211066.db2.gz PSZLSWIRGPJCIQ-RJHQNFHPSA-N 0 0 400.435 3.978 50 30 HHEARN O=[N+]([O-])c1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000252592742 559278504 /nfs/dbraw/zinc/27/85/04/559278504.db2.gz BGDVEGIWRZTWBV-UHFFFAOYSA-N 0 0 418.461 3.960 50 30 HHEARN CCOC(=O)[C@H](Cc1ccc(N=Cc2ccco2)cc1)N1C(=O)c2ccccc2C1=O ZINC000252629333 559278796 /nfs/dbraw/zinc/27/87/96/559278796.db2.gz UDUGBGAHHOTOLP-NRFANRHFSA-N 0 0 416.433 3.801 50 30 HHEARN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 ZINC000005211709 560542509 /nfs/dbraw/zinc/54/25/09/560542509.db2.gz MACGGERANLEHHQ-UHFFFAOYSA-N 0 0 414.893 3.676 50 30 HHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000005270218 560560513 /nfs/dbraw/zinc/56/05/13/560560513.db2.gz YQFZAIUPLRFKOM-SKOAFDGASA-N 0 0 412.964 3.522 50 30 HHEARN Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2=O)c1 ZINC000005270028 560560545 /nfs/dbraw/zinc/56/05/45/560560545.db2.gz QREKBXGZAIZSOB-UHFFFAOYSA-N 0 0 402.410 3.546 50 30 HHEARN Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(CCC#N)c1ccccc1F ZINC000005537747 560606412 /nfs/dbraw/zinc/60/64/12/560606412.db2.gz WQHCFEHWNORNQX-UHFFFAOYSA-N 0 0 407.401 3.893 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000005079441 560623294 /nfs/dbraw/zinc/62/32/94/560623294.db2.gz PYUXGAHSHRXHEY-SNQWNFELSA-N 0 0 408.454 3.793 50 30 HHEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cnn(C)c2)C2=C(CCCC2=O)N1 ZINC000005614352 560631027 /nfs/dbraw/zinc/63/10/27/560631027.db2.gz CQRQDXBWZFTYQZ-IBGZPJMESA-N 0 0 419.510 3.636 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000017720786 560724034 /nfs/dbraw/zinc/72/40/34/560724034.db2.gz PITXUKIYEGHTCE-HXUWFJFHSA-N 0 0 405.406 3.772 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000017750041 560725471 /nfs/dbraw/zinc/72/54/71/560725471.db2.gz JNPHCONNYVLHDZ-LJQANCHMSA-N 0 0 410.426 3.518 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(F)c1 ZINC000004736315 560736125 /nfs/dbraw/zinc/73/61/25/560736125.db2.gz HZKKCEGVPCIBJB-UHFFFAOYSA-N 0 0 412.446 3.730 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c(C)c1 ZINC000018020612 560770581 /nfs/dbraw/zinc/77/05/81/560770581.db2.gz ZBJSQJLPVRVRNE-OAQYLSRUSA-N 0 0 415.449 3.572 50 30 HHEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(-c3ccccc3)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201218 560783155 /nfs/dbraw/zinc/78/31/55/560783155.db2.gz JHNYKLPNXADHBU-LJQANCHMSA-N 0 0 419.440 3.895 50 30 HHEARN COc1ccc2c(c1)s/c(=N/N=C/c1ccc(Br)c([N+](=O)[O-])c1)n2C ZINC000102058148 560805870 /nfs/dbraw/zinc/80/58/70/560805870.db2.gz RGTUGHPIGQHJKZ-LBFRFMMHSA-N 0 0 421.276 3.854 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102503577 560812748 /nfs/dbraw/zinc/81/27/48/560812748.db2.gz ULQRWZAEBYBTLW-HOGKFDNTSA-N 0 0 422.525 3.549 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000102538496 560813980 /nfs/dbraw/zinc/81/39/80/560813980.db2.gz CNTKULWQUYZGTF-UYTDBDHRSA-N 0 0 420.259 3.500 50 30 HHEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000102694875 560820091 /nfs/dbraw/zinc/82/00/91/560820091.db2.gz YQFZAIUPLRFKOM-FTFAEBDGSA-N 0 0 412.964 3.522 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)c(C)c1 ZINC000102709544 560820955 /nfs/dbraw/zinc/82/09/55/560820955.db2.gz WLVQFNPYBZCOPZ-MRJHHRETSA-N 0 0 424.497 3.637 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102713375 560823130 /nfs/dbraw/zinc/82/31/30/560823130.db2.gz BQBRFBGLMNDBIX-YDJIHCHBSA-N 0 0 404.397 3.856 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000102717999 560823416 /nfs/dbraw/zinc/82/34/16/560823416.db2.gz QJSGXVQOTPSLAE-JBCNATCCSA-N 0 0 409.482 3.634 50 30 HHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102741658 560823611 /nfs/dbraw/zinc/82/36/11/560823611.db2.gz ILLHZOWRKXDHRX-JBCNATCCSA-N 0 0 411.417 3.845 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102858540 560831124 /nfs/dbraw/zinc/83/11/24/560831124.db2.gz OJMGOLHPPPOZAZ-NHFXJNLRSA-N 0 0 415.405 3.925 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000102897098 560834796 /nfs/dbraw/zinc/83/47/96/560834796.db2.gz RJANTCOUYFOWSZ-MRJHHRETSA-N 0 0 424.497 3.575 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1C ZINC000102929467 560834945 /nfs/dbraw/zinc/83/49/45/560834945.db2.gz QVXVGKTVMOSVBP-MRJHHRETSA-N 0 0 424.497 3.637 50 30 HHEARN CCOC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)NC(=S)N1 ZINC000102930665 560836061 /nfs/dbraw/zinc/83/60/61/560836061.db2.gz CZNFXTUNFWXKQA-INIZCTEOSA-N 0 0 400.887 3.559 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102930500 560836065 /nfs/dbraw/zinc/83/60/65/560836065.db2.gz ZOHCMDDPDWAAIO-JBCNATCCSA-N 0 0 419.456 3.843 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC)cc2Br)C1=O ZINC000004589182 560879782 /nfs/dbraw/zinc/87/97/82/560879782.db2.gz FBFDAWJYGSJMKV-OQLLNIDSSA-N 0 0 410.289 3.916 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccccc2)NCc2ccncc2)cc(OC)c1OC ZINC000045940474 568421855 /nfs/dbraw/zinc/42/18/55/568421855.db2.gz VGSSBNVCQAFQJC-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2OC)c1 ZINC000045940673 568421981 /nfs/dbraw/zinc/42/19/81/568421981.db2.gz ZPIWJDPUJCQHNY-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2ccccn2)c1 ZINC000046125424 568428514 /nfs/dbraw/zinc/42/85/14/568428514.db2.gz FKINYBADVBAXGX-UHFFFAOYSA-N 0 0 403.486 3.554 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccccn2)cc1 ZINC000046125731 568428559 /nfs/dbraw/zinc/42/85/59/568428559.db2.gz MYHJRLBORWCXDW-UHFFFAOYSA-N 0 0 416.481 3.965 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)cc1OC ZINC000046126450 568428692 /nfs/dbraw/zinc/42/86/92/568428692.db2.gz XZMWLGOFENGOLM-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc1 ZINC000046126981 568428810 /nfs/dbraw/zinc/42/88/10/568428810.db2.gz SVBAHQQTASZUQN-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(F)c2)c1 ZINC000046128199 568428897 /nfs/dbraw/zinc/42/88/97/568428897.db2.gz GUPPHLFKXCZEKE-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C)c2)cc1OC ZINC000046127657 568428918 /nfs/dbraw/zinc/42/89/18/568428918.db2.gz UPRUAYXEQNAULW-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cc(NC(=NC(=O)c2cccc(C)c2)NCc2cccnc2)cc(OC)c1 ZINC000046128408 568429013 /nfs/dbraw/zinc/42/90/13/568429013.db2.gz NMFUCFVDFLPTTK-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2C)cc1OC ZINC000046130020 568429202 /nfs/dbraw/zinc/42/92/02/568429202.db2.gz TXPLZMRXQALRPX-GOSISDBHSA-N 0 0 411.502 3.698 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2C)cc1OC ZINC000046130016 568429221 /nfs/dbraw/zinc/42/92/21/568429221.db2.gz TXPLZMRXQALRPX-SFHVURJKSA-N 0 0 411.502 3.698 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2C)c1 ZINC000046130177 568429237 /nfs/dbraw/zinc/42/92/37/568429237.db2.gz DEEJCKPOGOOILP-SFHVURJKSA-N 0 0 411.502 3.698 50 30 HHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(OC)c(Cl)c2)c1 ZINC000046131400 568429420 /nfs/dbraw/zinc/42/94/20/568429420.db2.gz NKDYNXSFOINUHK-QGZVFWFLSA-N 0 0 417.893 3.734 50 30 HHEARN N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O ZINC000049006192 568444690 /nfs/dbraw/zinc/44/46/90/568444690.db2.gz YHOMVDCBRCCICZ-UHFFFAOYSA-N 0 0 416.334 3.579 50 30 HHEARN Cc1cccc(-c2noc(C3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)n2)c1 ZINC000049403220 568448203 /nfs/dbraw/zinc/44/82/03/568448203.db2.gz VIIZAKUOUGSTOT-UHFFFAOYSA-N 0 0 401.470 3.735 50 30 HHEARN COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2sccc2C#N)CC1 ZINC000024844625 568470944 /nfs/dbraw/zinc/47/09/44/568470944.db2.gz IZQHRGQUNUMCAB-UHFFFAOYSA-N 0 0 403.891 3.773 50 30 HHEARN CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCCC3)nc(-c3ccccc3)c2CO1 ZINC000012321848 568471071 /nfs/dbraw/zinc/47/10/71/568471071.db2.gz VCMVBJVLZOKKSL-UHFFFAOYSA-N 0 0 405.498 3.863 50 30 HHEARN COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1 ZINC000000778169 568473838 /nfs/dbraw/zinc/47/38/38/568473838.db2.gz WCECIMGLNDZTIE-BFUOFWGJSA-N 0 0 407.495 3.511 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCSc2ccc(F)cc21 ZINC000024912980 568484062 /nfs/dbraw/zinc/48/40/62/568484062.db2.gz UOXIABCEHXULFD-SFHVURJKSA-N 0 0 409.490 3.643 50 30 HHEARN C=CCOc1ccccc1[C@@H]1C(C(=O)OCC)C(c2ccccc2)=Nc2ncnn21 ZINC000002842058 568507261 /nfs/dbraw/zinc/50/72/61/568507261.db2.gz HUQWUFUIROENOR-OAQYLSRUSA-N 0 0 402.454 3.832 50 30 HHEARN COc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C#N)n2C)cc1 ZINC000020098230 568587918 /nfs/dbraw/zinc/58/79/18/568587918.db2.gz ATEJNPRGPKBMAN-CQSZACIVSA-N 0 0 423.498 3.566 50 30 HHEARN CCc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020646550 568638688 /nfs/dbraw/zinc/63/86/88/568638688.db2.gz BKOFPOFAENIHEE-UHFFFAOYSA-N 0 0 410.562 3.596 50 30 HHEARN CN1CCc2c(C#N)c(SCc3ccc(Cl)cc3)nc(N3CCOCC3)c2C1 ZINC000020649746 568639337 /nfs/dbraw/zinc/63/93/37/568639337.db2.gz NJXWZGSKHHGILR-UHFFFAOYSA-N 0 0 414.962 3.723 50 30 HHEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)ccc1O ZINC000012391448 568696074 /nfs/dbraw/zinc/69/60/74/568696074.db2.gz DHBBBXWBGMLJPZ-ZMZPIMSZSA-N 0 0 410.455 3.825 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 ZINC000012418403 568718716 /nfs/dbraw/zinc/71/87/16/568718716.db2.gz NFQCIYKFKBCTCT-UHFFFAOYSA-N 0 0 416.481 3.883 50 30 HHEARN Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)c1Cl ZINC000001003179 568762211 /nfs/dbraw/zinc/76/22/11/568762211.db2.gz HBPMZJFNPYAVHE-UHFFFAOYSA-N 0 0 407.952 3.711 50 30 HHEARN CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)c(C#N)c(-c3ccccc3)cc12 ZINC000001034029 568764104 /nfs/dbraw/zinc/76/41/04/568764104.db2.gz QIKIZBWKWJXYGM-UHFFFAOYSA-N 0 0 410.433 3.683 50 30 HHEARN Cc1oc(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c(C#N)c1C ZINC000022283977 568765966 /nfs/dbraw/zinc/76/59/66/568765966.db2.gz GYWNEPUUHQZPSL-UHFFFAOYSA-N 0 0 424.453 3.533 50 30 HHEARN COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 ZINC000001060240 568766260 /nfs/dbraw/zinc/76/62/60/568766260.db2.gz MSOOJAGDHLYXSV-NRFANRHFSA-N 0 0 418.493 3.958 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 ZINC000002475024 568773780 /nfs/dbraw/zinc/77/37/80/568773780.db2.gz XVCQKWHFVMKRHR-UHFFFAOYSA-N 0 0 417.556 3.637 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(Br)cc1 ZINC000002487293 568775233 /nfs/dbraw/zinc/77/52/33/568775233.db2.gz VPKFCYCWLNPXJC-NHYWBVRUSA-N 0 0 421.316 3.827 50 30 HHEARN Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000002626073 568789293 /nfs/dbraw/zinc/78/92/93/568789293.db2.gz XTZLCPCDVYQGKR-CYBMUJFWSA-N 0 0 424.555 3.760 50 30 HHEARN C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1 ZINC000002661108 568799103 /nfs/dbraw/zinc/79/91/03/568799103.db2.gz SJEJOAWTVBWDSL-UHFFFAOYSA-N 0 0 414.531 3.649 50 30 HHEARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)cc2)n1 ZINC000002664644 568800025 /nfs/dbraw/zinc/80/00/25/568800025.db2.gz BXVTWNVYXDGPPO-UHFFFAOYSA-N 0 0 420.444 3.732 50 30 HHEARN COc1ccc(C(=O)Nc2nnc(SCc3ccccc3C#N)s2)cc1OC ZINC000002836229 568812700 /nfs/dbraw/zinc/81/27/00/568812700.db2.gz DVJNWFANCSORQO-UHFFFAOYSA-N 0 0 412.496 3.972 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000002872544 568813641 /nfs/dbraw/zinc/81/36/41/568813641.db2.gz JAAIPGXMXGOBDB-UHFFFAOYSA-N 0 0 416.459 3.579 50 30 HHEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000257359403 568818380 /nfs/dbraw/zinc/81/83/80/568818380.db2.gz ZZEABJWXAVDRKW-NOBMAXKXSA-N 0 0 404.547 3.658 50 30 HHEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000001209190 568823985 /nfs/dbraw/zinc/82/39/85/568823985.db2.gz AEFRLGXPZUFZQX-HYARGMPZSA-N 0 0 414.870 3.872 50 30 HHEARN COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000034867467 568829650 /nfs/dbraw/zinc/82/96/50/568829650.db2.gz PWDOHOWWPCITGD-UHFFFAOYSA-N 0 0 424.570 3.658 50 30 HHEARN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005926190 568829788 /nfs/dbraw/zinc/82/97/88/568829788.db2.gz XZPHQZQIZVFVRD-KRWDZBQOSA-N 0 0 410.543 3.903 50 30 HHEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1 ZINC000005984323 568834075 /nfs/dbraw/zinc/83/40/75/568834075.db2.gz HIEQZXPWQNTCQH-UHFFFAOYSA-N 0 0 406.463 3.740 50 30 HHEARN C=CCN1C(=O)S/C(=C\c2cc(Cl)cc(I)c2O)C1=O ZINC000012468522 568838255 /nfs/dbraw/zinc/83/82/55/568838255.db2.gz PAKXJSMBGMBEAD-YHYXMXQVSA-N 0 0 421.643 3.873 50 30 HHEARN Oc1c(I)cccc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000003082925 568854343 /nfs/dbraw/zinc/85/43/43/568854343.db2.gz FYFWLRZTOJBZMW-XDHOZWIPSA-N 0 0 408.239 3.584 50 30 HHEARN CC(C)(O)C#Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 ZINC000004680771 568862662 /nfs/dbraw/zinc/86/26/62/568862662.db2.gz ROGPHANQFZLRTQ-UHFFFAOYSA-N 0 0 401.256 3.611 50 30 HHEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2N)cc1 ZINC000003257919 568868686 /nfs/dbraw/zinc/86/86/86/568868686.db2.gz FEKSFKMNZGOIQJ-UHFFFAOYSA-N 0 0 406.515 3.559 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1 ZINC000003315102 568879133 /nfs/dbraw/zinc/87/91/33/568879133.db2.gz YFRVCCVIWAIQIZ-UHFFFAOYSA-N 0 0 400.504 3.971 50 30 HHEARN CC(C)c1ccc(/C=N/N2CC(=O)N3CCc4c5ccccc5[nH]c4[C@]3(C)C2=O)cc1 ZINC000004046780 568880368 /nfs/dbraw/zinc/88/03/68/568880368.db2.gz AENGDPCNDUVLQC-JRCVBZDQSA-N 0 0 414.509 3.768 50 30 biogenic HHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000004070250 568881974 /nfs/dbraw/zinc/88/19/74/568881974.db2.gz VWYWYXTYZNEEBS-UHFFFAOYSA-N 0 0 417.556 3.781 50 30 HHEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)cc1 ZINC000003398577 568895857 /nfs/dbraw/zinc/89/58/57/568895857.db2.gz JQVYCPVFLDRAHP-UHFFFAOYSA-N 0 0 410.480 3.726 50 30 HHEARN COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)[nH]c2c1 ZINC000217623176 568899694 /nfs/dbraw/zinc/89/96/94/568899694.db2.gz XFHFJIUAKUKCQD-OAHLLOKOSA-N 0 0 417.417 3.847 50 30 biogenic HHEARN N#CCn1c(COC(=O)CCCc2nc3ccccc3s2)nc2ccccc2c1=O ZINC000003447853 568904971 /nfs/dbraw/zinc/90/49/71/568904971.db2.gz MMRPXTAOQBAMFM-UHFFFAOYSA-N 0 0 418.478 3.596 50 30 HHEARN C=C(C)CN1c2ccccc2[C@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000001320648 568914416 /nfs/dbraw/zinc/91/44/16/568914416.db2.gz VPFTUPRXDKIQOA-HXUWFJFHSA-N 0 0 400.272 3.832 50 30 HHEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cc4cccc5c4n(c2=O)CC5)CC(=O)O3)C1=O ZINC000217821956 568914428 /nfs/dbraw/zinc/91/44/28/568914428.db2.gz OVODEIGNLPNYBL-INIZCTEOSA-N 0 0 413.429 3.868 50 30 biogenic HHEARN Cc1ccc2c(ncc(C(=O)N3CCSCC3)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000049004961 568916804 /nfs/dbraw/zinc/91/68/04/568916804.db2.gz ZLHJUEFWHGYUGM-UHFFFAOYSA-N 0 0 407.474 3.882 50 30 HHEARN COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000003585738 568917521 /nfs/dbraw/zinc/91/75/21/568917521.db2.gz BRRJFSKXHPKXPY-UHFFFAOYSA-N 0 0 413.543 3.976 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccccc4OCCC)c(=O)n3n2)cc1 ZINC000003651078 568922589 /nfs/dbraw/zinc/92/25/89/568922589.db2.gz JLHHTAANPZJNOH-HMMYKYKNSA-N 0 0 419.506 3.719 50 30 HHEARN C=CCO[C@@H](C)C(=O)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1 ZINC000083966439 568928623 /nfs/dbraw/zinc/92/86/23/568928623.db2.gz VQESWMBBDXVYOO-AWEZNQCLSA-N 0 0 409.324 3.798 50 30 HHEARN O=C(NCc1ccccc1)c1nnn(/N=C/c2ccccc2)c1OCc1ccccc1 ZINC000001418397 568934934 /nfs/dbraw/zinc/93/49/34/568934934.db2.gz HIANRUMRKOAQRB-YZSQISJMSA-N 0 0 411.465 3.669 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1 ZINC000004041689 568935876 /nfs/dbraw/zinc/93/58/76/568935876.db2.gz KGSRYONJPVVFMH-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nc2ccccc2[nH]1 ZINC000218605028 568939759 /nfs/dbraw/zinc/93/97/59/568939759.db2.gz RHSQGOKTQDDCPM-UHFFFAOYSA-N 0 0 415.522 3.831 50 30 HHEARN CN(C)N1C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000001429711 568939804 /nfs/dbraw/zinc/93/98/04/568939804.db2.gz XVDKCIXFWXDYJZ-IEBWSBKVSA-N 0 0 405.454 3.788 50 30 HHEARN Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)n1 ZINC000001430368 568940104 /nfs/dbraw/zinc/94/01/04/568940104.db2.gz HEGRFGTYGNEFSG-UHFFFAOYSA-N 0 0 406.467 3.704 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004183023 568949505 /nfs/dbraw/zinc/94/95/05/568949505.db2.gz XCSZIXCHDGKEGT-LJQANCHMSA-N 0 0 419.930 3.734 50 30 HHEARN CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000015580439 568951195 /nfs/dbraw/zinc/95/11/95/568951195.db2.gz WRRMNRKNOZVQDP-UHFFFAOYSA-N 0 0 411.527 3.721 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(Cl)cc(Cl)c1 ZINC000012770752 568951479 /nfs/dbraw/zinc/95/14/79/568951479.db2.gz YRXWPUQZBLEVFB-UHFFFAOYSA-N 0 0 412.298 3.716 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nc2sccc2c1=O ZINC000012770599 568951706 /nfs/dbraw/zinc/95/17/06/568951706.db2.gz AAYCCYYTGAPXQR-CQSZACIVSA-N 0 0 411.552 3.710 50 30 HHEARN CN=C(Nc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000059446388 568955417 /nfs/dbraw/zinc/95/54/17/568955417.db2.gz PBNIZXCVLZALFB-OAHLLOKOSA-N 0 0 418.316 3.721 50 30 HHEARN C=CCNC(=O)COC(=O)c1cc(-c2ccccc2C(F)(F)F)nc2onc(C)c21 ZINC000012785321 568959932 /nfs/dbraw/zinc/95/99/32/568959932.db2.gz VPGVCLCQISFFDQ-UHFFFAOYSA-N 0 0 419.359 3.676 50 30 HHEARN O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 ZINC000004306440 568960571 /nfs/dbraw/zinc/96/05/71/568960571.db2.gz QPXDLSDWPMVGJF-MZKWWRRPSA-N 0 0 408.458 3.891 50 30 HHEARN C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCCCC)cc1 ZINC000004755763 568964182 /nfs/dbraw/zinc/96/41/82/568964182.db2.gz UIGIQZQELUZHPH-LTGZKZEYSA-N 0 0 423.469 3.847 50 30 HHEARN C=CCN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)NC1=S ZINC000004723782 568964282 /nfs/dbraw/zinc/96/42/82/568964282.db2.gz VAUBJQFZJXKCDU-GXDHUFHOSA-N 0 0 413.411 3.516 50 30 HHEARN C=CCN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000005296692 568964973 /nfs/dbraw/zinc/96/49/73/568964973.db2.gz ZGBKICGHFQEECG-HXUWFJFHSA-N 0 0 423.538 3.992 50 30 HHEARN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Cl ZINC000006491890 568967710 /nfs/dbraw/zinc/96/77/10/568967710.db2.gz ZRDRTLDKDZNBPX-MDWZMJQESA-N 0 0 414.266 3.605 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N2 ZINC000007738633 568969369 /nfs/dbraw/zinc/96/93/69/568969369.db2.gz POGQSRWNUYAHCY-CQSZACIVSA-N 0 0 403.891 3.706 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1sccc1C)C(C(=O)OCC)=C(C)N2 ZINC000008135236 568976734 /nfs/dbraw/zinc/97/67/34/568976734.db2.gz CFSYTCXHHWUDKM-ZDUSSCGKSA-N 0 0 403.529 3.812 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000008327208 568991891 /nfs/dbraw/zinc/99/18/91/568991891.db2.gz AGHCDIYOVINBHM-UHFFFAOYSA-N 0 0 415.496 3.834 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccccc1OC ZINC000006076700 568992852 /nfs/dbraw/zinc/99/28/52/568992852.db2.gz UKIKIYWGXXOYNT-UHFFFAOYSA-N 0 0 419.510 3.748 50 30 HHEARN C=CCOc1cccc(C(=O)N2CCC(C[C@@H]3CCCCO3)(C(=O)OCC)CC2)c1 ZINC000012201035 568993835 /nfs/dbraw/zinc/99/38/35/568993835.db2.gz TZWBOOCJFCJRFG-NRFANRHFSA-N 0 0 415.530 3.996 50 30 HHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(C#N)c2)cc1OC ZINC000012788684 568996341 /nfs/dbraw/zinc/99/63/41/568996341.db2.gz UUNXNWDUELTQAJ-OAQYLSRUSA-N 0 0 406.482 3.953 50 30 HHEARN CCCCN1C(=O)C[C@@H](C(=O)OCc2ccc(C#N)cc2)[C@H]1c1ccc(OC)cc1 ZINC000006082924 568996519 /nfs/dbraw/zinc/99/65/19/568996519.db2.gz SCGQUQFRKGJBAK-FYYLOGMGSA-N 0 0 406.482 4.000 50 30 HHEARN Cc1c([C@H](C)NC(=O)c2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc(F)c1 ZINC000012836734 568997217 /nfs/dbraw/zinc/99/72/17/568997217.db2.gz IEFGEPYTMYAZEK-INIZCTEOSA-N 0 0 405.473 3.933 50 30 HHEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C ZINC000014953104 569003921 /nfs/dbraw/zinc/00/39/21/569003921.db2.gz VZWZUFHSHBFRSU-UHFFFAOYSA-N 0 0 407.449 3.600 50 30 HHEARN C=CCCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1 ZINC000014959756 569004010 /nfs/dbraw/zinc/00/40/10/569004010.db2.gz WCILIPREZFWZTD-UHFFFAOYSA-N 0 0 406.526 3.995 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@H](C)c1ccccc1Cl ZINC000015584659 569005017 /nfs/dbraw/zinc/00/50/17/569005017.db2.gz GVFUYENEILVXIL-CMJOXMDJSA-N 0 0 423.900 3.682 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000017159549 569005108 /nfs/dbraw/zinc/00/51/08/569005108.db2.gz QQPMKLNAFKRXNU-OXQOHEQNSA-N 0 0 411.429 3.592 50 30 HHEARN C=CCc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(OC)c1OC ZINC000016237044 569005299 /nfs/dbraw/zinc/00/52/99/569005299.db2.gz ZXSNCUXTWQDTBL-UHFFFAOYSA-N 0 0 410.514 3.541 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O ZINC000016903077 569005480 /nfs/dbraw/zinc/00/54/80/569005480.db2.gz NVWOUTJNJBQBIU-PMACEKPBSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)([C@H]2CCc3ccccc3C2=O)C1=O ZINC000001066377 569006262 /nfs/dbraw/zinc/00/62/62/569006262.db2.gz XVCHEWVBNQZVMA-HRAATJIYSA-N 0 0 412.283 3.615 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1 ZINC000002447538 569007348 /nfs/dbraw/zinc/00/73/48/569007348.db2.gz LGQBPDBDNSVYLG-UHFFFAOYSA-N 0 0 423.542 3.840 50 30 HHEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Br)cc1)CCCC2=O ZINC000015834539 569012909 /nfs/dbraw/zinc/01/29/09/569012909.db2.gz JCIOBRYJIAMVLP-UHFFFAOYSA-N 0 0 416.300 3.966 50 30 HHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)COc2ccccc2C)nc1C ZINC000012876415 569013713 /nfs/dbraw/zinc/01/37/13/569013713.db2.gz GYUZRGAAHRMENM-UHFFFAOYSA-N 0 0 401.517 3.511 50 30 HHEARN N#Cc1ccccc1NC(=O)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000015867912 569017080 /nfs/dbraw/zinc/01/70/80/569017080.db2.gz CTYGJJSMAHVULY-UHFFFAOYSA-N 0 0 405.433 3.598 50 30 HHEARN Cc1ccc(-c2nc(CN3CCC(C(=O)Nc4ccccc4C#N)CC3)no2)cc1 ZINC000015867911 569017108 /nfs/dbraw/zinc/01/71/08/569017108.db2.gz IUTJPOKFTZEFDI-UHFFFAOYSA-N 0 0 401.470 3.767 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N2 ZINC000017243121 569017191 /nfs/dbraw/zinc/01/71/91/569017191.db2.gz IBMNBURUYZEGMM-CQSZACIVSA-N 0 0 403.529 3.893 50 30 HHEARN C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 ZINC000019808003 569018502 /nfs/dbraw/zinc/01/85/02/569018502.db2.gz RFSBHDIBOIRKHL-UHFFFAOYSA-N 0 0 403.530 3.920 50 30 HHEARN C=CCOc1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000019902200 569018585 /nfs/dbraw/zinc/01/85/85/569018585.db2.gz AKHGTMQIJLSPCH-OAQYLSRUSA-N 0 0 400.906 3.708 50 30 HHEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000020274352 569018778 /nfs/dbraw/zinc/01/87/78/569018778.db2.gz LHDOHRSISNREKQ-SFHVURJKSA-N 0 0 413.861 3.701 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000012885294 569019480 /nfs/dbraw/zinc/01/94/80/569019480.db2.gz FOEMEWLMTLTYCW-NSHDSACASA-N 0 0 424.787 3.762 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C ZINC000012943072 569028795 /nfs/dbraw/zinc/02/87/95/569028795.db2.gz UKXZKCAYJDUEIE-HXUWFJFHSA-N 0 0 416.547 3.539 50 30 HHEARN CSc1[n-]c(=O)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1C#N ZINC000012945112 569029046 /nfs/dbraw/zinc/02/90/46/569029046.db2.gz VOUBKROCWJCOCJ-UHFFFAOYSA-N 0 0 403.507 3.854 50 30 HHEARN N#Cc1ccsc1NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl ZINC000026457257 569031865 /nfs/dbraw/zinc/03/18/65/569031865.db2.gz WRSKROQTXVAIFS-HNNXBMFYSA-N 0 0 423.325 3.968 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Cl)cc1 ZINC000035362697 569033749 /nfs/dbraw/zinc/03/37/49/569033749.db2.gz YTGRPLKSPPPGEI-UHFFFAOYSA-N 0 0 405.907 3.843 50 30 HHEARN C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035643774 569047006 /nfs/dbraw/zinc/04/70/06/569047006.db2.gz CLQOAZDMLVMGKV-NSHDSACASA-N 0 0 414.380 3.765 50 30 in-vitro HHEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1OC)CCC3 ZINC000001778007 569052563 /nfs/dbraw/zinc/05/25/63/569052563.db2.gz HWWMSWMQNJKXEL-UHFFFAOYSA-N 0 0 410.524 3.870 50 30 HHEARN COc1ccc(C=NN2CCN(c3ccccn3)CC2)cc1OCc1ccccc1 ZINC000244742127 569055142 /nfs/dbraw/zinc/05/51/42/569055142.db2.gz OCGGKTXWDVQFMT-UHFFFAOYSA-N 0 0 402.498 3.825 50 30 HHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2F)c2ccccc21 ZINC000001889270 569057005 /nfs/dbraw/zinc/05/70/05/569057005.db2.gz OVDMLRSXPNLTNE-HNENSFHCSA-N 0 0 408.429 3.658 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1 ZINC000006576879 569066804 /nfs/dbraw/zinc/06/68/04/569066804.db2.gz KHMOANOOPDOELL-NUJGCVRESA-N 0 0 408.502 3.726 50 30 HHEARN CCOc1cc(C=NNC(N)=S)cc(Br)c1OCc1ccccc1C ZINC000013108767 569070011 /nfs/dbraw/zinc/07/00/11/569070011.db2.gz LUMAJUALRGQVLJ-UHFFFAOYSA-N 0 0 422.348 3.902 50 30 HHEARN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSCc1ccccc1C#N ZINC000016695558 569070491 /nfs/dbraw/zinc/07/04/91/569070491.db2.gz SJZOKDRLFZQPLA-INIZCTEOSA-N 0 0 412.515 3.509 50 30 HHEARN C=CCCS(=O)(=O)N(Cc1ccccn1)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000170611316 569245720 /nfs/dbraw/zinc/24/57/20/569245720.db2.gz AKTZTLHYRMSSSB-LJQANCHMSA-N 0 0 423.579 3.579 50 30 HHEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C1 ZINC000014626679 569260848 /nfs/dbraw/zinc/26/08/48/569260848.db2.gz LPRIQLNMXHCTIS-ZIAGYGMSSA-N 0 0 403.529 3.539 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2c3ccccc3[nH]c2c1=O ZINC000016837381 569263808 /nfs/dbraw/zinc/26/38/08/569263808.db2.gz QLQOJUAYMUQMNY-UHFFFAOYSA-N 0 0 420.494 3.803 50 30 HHEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1 ZINC000000979680 569287667 /nfs/dbraw/zinc/28/76/67/569287667.db2.gz XIKOYMQMFSPEGP-HZHRSRAPSA-N 0 0 424.478 3.535 50 30 HHEARN COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000002202541 569295608 /nfs/dbraw/zinc/29/56/08/569295608.db2.gz UHXOXKHDVXSWTO-FLFQWRMESA-N 0 0 410.426 3.585 50 30 HHEARN C[C@@H](O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000252599189 569296838 /nfs/dbraw/zinc/29/68/38/569296838.db2.gz DGUCWWLRYYQDKY-CXAGYDPISA-N 0 0 417.918 3.681 50 30 HHEARN N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000007684031 569300661 /nfs/dbraw/zinc/30/06/61/569300661.db2.gz OZAAPVAXRCPDTO-UHFFFAOYSA-N 0 0 419.506 3.751 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=Nc1nnc(CC)s1 ZINC000252617756 569301686 /nfs/dbraw/zinc/30/16/86/569301686.db2.gz KZNWUFIUXXVKQN-IXFCOJHASA-N 0 0 400.485 3.619 50 30 HHEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2)cc1OC ZINC000252621866 569307826 /nfs/dbraw/zinc/30/78/26/569307826.db2.gz NIIBRRQDUNTNCJ-UHFFFAOYSA-N 0 0 405.418 3.528 50 30 HHEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000252626970 569310674 /nfs/dbraw/zinc/31/06/74/569310674.db2.gz RJHSOOBUNNHWQH-UHFFFAOYSA-N 0 0 424.478 3.617 50 30 HHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(OC)cc3)S2)cc1 ZINC000252628383 569311308 /nfs/dbraw/zinc/31/13/08/569311308.db2.gz SOTBQONRVKIDSB-SFHVURJKSA-N 0 0 413.499 3.684 50 30 HHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1OC ZINC000002219315 569312097 /nfs/dbraw/zinc/31/20/97/569312097.db2.gz GCADHMVFHWSQTD-UHZGMDFESA-N 0 0 401.463 3.697 50 30 HHEARN CC(=NNS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2C)cc1 ZINC000252644087 569318925 /nfs/dbraw/zinc/31/89/25/569318925.db2.gz ZYWDGNYUVMMVFG-UHFFFAOYSA-N 0 0 407.495 3.950 50 30 HHEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCC(C)C)c2nc3ccccc3nc21 ZINC000002240686 569323584 /nfs/dbraw/zinc/32/35/84/569323584.db2.gz MFYUGELQTDIKRF-LGJNPRDNSA-N 0 0 400.486 3.743 50 30 HHEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002245944 569324115 /nfs/dbraw/zinc/32/41/15/569324115.db2.gz XSWHMKQSMLIDCS-CVKSISIWSA-N 0 0 400.486 3.969 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000071770095 569359042 /nfs/dbraw/zinc/35/90/42/569359042.db2.gz BGVRILOUXVWXFN-UBVKQBANSA-N 0 0 416.558 3.874 50 30 HHEARN COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1O ZINC000002296555 569369412 /nfs/dbraw/zinc/36/94/12/569369412.db2.gz GBRCAFCITRQNPE-DNTJNYDQSA-N 0 0 406.305 3.835 50 30 HHEARN COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000002301811 569372241 /nfs/dbraw/zinc/37/22/41/569372241.db2.gz ZPTDHBUXFOKIKH-FSJBWODESA-N 0 0 413.499 3.895 50 30 HHEARN C=CCN1C(=O)[C@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000253529937 569382638 /nfs/dbraw/zinc/38/26/38/569382638.db2.gz YJULUHDKCLEFCY-CWBXHPNXSA-N 0 0 412.489 3.639 50 30 HHEARN COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N3CCOCC3)o2)cc1 ZINC000027748834 569392954 /nfs/dbraw/zinc/39/29/54/569392954.db2.gz QKVZUKFPOHLILJ-OAQYLSRUSA-N 0 0 404.470 3.707 50 30 HHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(OCC)cc2)c1=O ZINC000002419006 569397613 /nfs/dbraw/zinc/39/76/13/569397613.db2.gz CMJLPGVWUWZTOD-VULFUBBASA-N 0 0 424.464 3.761 50 30 HHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccnc3)c2ncn1-c1ccccc1 ZINC000002426252 569398595 /nfs/dbraw/zinc/39/85/95/569398595.db2.gz BRGDBVKVBLHFIH-MZJWZYIUSA-N 0 0 417.432 3.561 50 30 HHEARN COc1cc(/C=N/n2cnnc2SCc2ccccc2)cc(Br)c1O ZINC000011990459 569399282 /nfs/dbraw/zinc/39/92/82/569399282.db2.gz KPYKFQHRGUWGKP-AWQFTUOYSA-N 0 0 419.304 3.929 50 30 HHEARN N#Cc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1Cl ZINC000013109374 569409199 /nfs/dbraw/zinc/40/91/99/569409199.db2.gz PIPZYNKWSUKWAI-UHFFFAOYSA-N 0 0 422.849 3.841 50 30 HHEARN C[C@H](NC(=O)c1csc(-c2cnccn2)n1)c1ccc(N2CCCNC2=O)cc1 ZINC000328594216 569415717 /nfs/dbraw/zinc/41/57/17/569415717.db2.gz ZJZRKQIMOUCLCF-ZDUSSCGKSA-N 0 0 408.487 3.790 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1cccc(Br)c1 ZINC000002463617 569433313 /nfs/dbraw/zinc/43/33/13/569433313.db2.gz RQYHRXGJSUTFGM-ABAIWWIYSA-N 0 0 421.316 3.827 50 30 HHEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000038654415 571050870 /nfs/dbraw/zinc/05/08/70/571050870.db2.gz JSMKRSPCMWTFOY-UHFFFAOYSA-N 0 0 414.465 3.733 50 30 HHEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c(OC)c1 ZINC000038654370 571052951 /nfs/dbraw/zinc/05/29/51/571052951.db2.gz SXOZKCGRDVUKBY-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN COc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000008687934 571101954 /nfs/dbraw/zinc/10/19/54/571101954.db2.gz KORBBBCIBHEEED-UHFFFAOYSA-N 0 0 405.545 3.899 50 30 HHEARN Cc1ccc(Nc2nc(N=NCc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1 ZINC000008872824 571130434 /nfs/dbraw/zinc/13/04/34/571130434.db2.gz OLNVZNYQBGBPOH-OEAKJJBVSA-N 0 0 423.908 3.860 50 30 HHEARN CCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1 ZINC000039404172 571132156 /nfs/dbraw/zinc/13/21/56/571132156.db2.gz CTPVSJORFWLZMM-UHFFFAOYSA-N 0 0 420.469 3.752 50 30 HHEARN Cc1ccc(C)c(SCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1 ZINC000040074068 571154402 /nfs/dbraw/zinc/15/44/02/571154402.db2.gz PAFAEBUVTJXXGD-UHFFFAOYSA-N 0 0 422.510 3.864 50 30 HHEARN COc1cc([C@H](C)NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc(OC)c1OC ZINC000040111826 571169674 /nfs/dbraw/zinc/16/96/74/571169674.db2.gz UKSJZKLJXLERLC-ZDUSSCGKSA-N 0 0 409.442 3.767 50 30 HHEARN C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000040118704 571175003 /nfs/dbraw/zinc/17/50/03/571175003.db2.gz XUWNXMKBRPUPRC-HUUCEWRRSA-N 0 0 422.451 3.627 50 30 HHEARN Cn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000040127464 571179260 /nfs/dbraw/zinc/17/92/60/571179260.db2.gz UJLSCYICEAPWFJ-UHFFFAOYSA-N 0 0 419.514 3.692 50 30 HHEARN Cc1nc(SCC(=O)NCc2ccccc2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000008988203 571206036 /nfs/dbraw/zinc/20/60/36/571206036.db2.gz BMXFOYYXKMLEOD-UHFFFAOYSA-N 0 0 416.506 3.923 50 30 HHEARN CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2F)s1 ZINC000009012328 571210719 /nfs/dbraw/zinc/21/07/19/571210719.db2.gz OKLXMOLPNYJPOK-ZDUSSCGKSA-N 0 0 417.443 3.775 50 30 HHEARN C=CCN(c1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1)S(C)(=O)=O ZINC000009094956 571220788 /nfs/dbraw/zinc/22/07/88/571220788.db2.gz WYMPTVJJMALEKA-UHFFFAOYSA-N 0 0 424.906 3.562 50 30 HHEARN CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@](C)(C#N)C2CC2)ccc1Cl ZINC000009515535 571264845 /nfs/dbraw/zinc/26/48/45/571264845.db2.gz RBNMYVVURHJESD-FQEVSTJZSA-N 0 0 417.918 3.587 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCOC(C)(C)C3)c(=O)oc2c1C ZINC000070666623 571272243 /nfs/dbraw/zinc/27/22/43/571272243.db2.gz BVPHKFAPAMLUEL-QGZVFWFLSA-N 0 0 413.514 3.981 50 30 biogenic HHEARN C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(S(C)(=O)=O)cc2)o1 ZINC000009764081 571284928 /nfs/dbraw/zinc/28/49/28/571284928.db2.gz UZCBYQXWSUPWNE-UHFFFAOYSA-N 0 0 415.496 3.671 50 30 HHEARN CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC#N)c(Cl)cc1Cl ZINC000010386297 571301746 /nfs/dbraw/zinc/30/17/46/571301746.db2.gz XEHBQTSPMHMSTK-UHFFFAOYSA-N 0 0 413.282 3.889 50 30 HHEARN O=C(C=Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000002660955 960474495 /nfs/dbraw/zinc/47/44/95/960474495.db2.gz MOTNMQSWAPIJRL-VGOFMYFVSA-N 0 0 415.490 3.728 50 30 HHEARN CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccco1)CC2 ZINC000004516638 960603733 /nfs/dbraw/zinc/60/37/33/960603733.db2.gz GXGGKRHOVUZRQG-JQIJEIRASA-N 0 0 415.449 3.843 50 30 HHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cc2c(s1)CCC2 ZINC000006509911 960917634 /nfs/dbraw/zinc/91/76/34/960917634.db2.gz FKBMDYXHWLNITQ-UHFFFAOYSA-N 0 0 417.556 3.740 50 30 HHEARN C=CCCC(=O)N(Cc1ccc(OC)c(OCC2(C)COC2)c1)C[C@@H]1CCCO1 ZINC000012279656 962266636 /nfs/dbraw/zinc/26/66/36/962266636.db2.gz WZTXBRYEQNTRPN-IBGZPJMESA-N 0 0 403.519 3.584 50 30 HHEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1sccc1C#N ZINC000013037810 962360170 /nfs/dbraw/zinc/36/01/70/962360170.db2.gz WYWLVWFKUQOVEP-BQYQJAHWSA-N 0 0 424.457 3.757 50 30 HHEARN C=C(Cl)COc1ccc(C(=O)/C=C\c2ccc(OCC(=O)NC)c(OC)c2)cc1 ZINC000054898304 965686502 /nfs/dbraw/zinc/68/65/02/965686502.db2.gz CEWMWOXNVXXMMJ-WMZJFQQLSA-N 0 0 415.873 3.847 50 30 HHEARN CC(=O)Nc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000096766289 969051119 /nfs/dbraw/zinc/05/11/19/969051119.db2.gz KCOSHHSXJRGQTJ-FDYZEBBJSA-N 0 0 403.482 3.585 50 30 HHEARN C=CCN(C(=O)/C=C\c1cn(Cc2ccccc2)nn1)c1nc2c(s1)CCCC2 ZINC000097998668 969183461 /nfs/dbraw/zinc/18/34/61/969183461.db2.gz OHDQVPYFKIMFJM-SEYXRHQNSA-N 0 0 405.527 3.894 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1 ZINC000103298638 969200023 /nfs/dbraw/zinc/20/00/23/969200023.db2.gz MHDSZWZUGILUAB-QOCHGBHMSA-N 0 0 413.524 3.966 50 30 HHEARN CC1(C)Cc2cccc(OCC(=O)N3CCS/C3=N/CCc3ccccc3)c2O1 ZINC000105038018 969218839 /nfs/dbraw/zinc/21/88/39/969218839.db2.gz KAYVTKYTHFAQSL-ZNTNEXAZSA-N 0 0 410.539 3.953 50 30 HHEARN C[C@@H]1CN(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)/C(=N/c2ccc(Cl)cc2)S1 ZINC000241644634 970466625 /nfs/dbraw/zinc/46/66/25/970466625.db2.gz PSIUVLXLVHAVTO-YRILPIOLSA-N 0 0 409.964 3.745 50 30 HHEARN C[C@@H]1CN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)/C(=N/c2ccc(Cl)cc2)S1 ZINC000241644635 970466713 /nfs/dbraw/zinc/46/67/13/970466713.db2.gz PSIUVLXLVHAVTO-CDNVCLAFSA-N 0 0 409.964 3.745 50 30 HHEARN COc1cc(C=NOCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F ZINC000254485897 970572941 /nfs/dbraw/zinc/57/29/41/970572941.db2.gz FVZYZWJVTAQQIP-UHFFFAOYSA-N 0 0 408.445 3.732 50 30 HHEARN Cc1ccnc2nc(C(=O)N3CCCSC3=Nc3cccc(C(F)(F)F)c3)nn21 ZINC000254722402 970578201 /nfs/dbraw/zinc/57/82/01/970578201.db2.gz YARZGVRMHHGEDL-UHFFFAOYSA-N 0 0 420.420 3.718 50 30 HHEARN COc1ccc(OC)c([C@]2(O)CSC(=Nc3cccnc3)N2Cc2ccco2)c1 ZINC000254765051 970579400 /nfs/dbraw/zinc/57/94/00/970579400.db2.gz HVCZYYJRZFUQRZ-OAQYLSRUSA-N 0 0 411.483 3.774 50 30 HHEARN COc1ccc(C=NOCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC ZINC000254797890 970579915 /nfs/dbraw/zinc/57/99/15/970579915.db2.gz PHMNDAPQFYCRCU-UHFFFAOYSA-N 0 0 423.498 3.786 50 30 HHEARN COCCN=c1scc(C)n1N=Cc1c(C)nn(-c2ccc(F)cc2)c1Cl ZINC000254822228 970580135 /nfs/dbraw/zinc/58/01/35/970580135.db2.gz KSYUZUVMYDGXHZ-UHFFFAOYSA-N 0 0 407.902 3.574 50 30 HHEARN CN=c1scc(-c2ccccc2Br)n1N=Cc1ccc(O)cc1O ZINC000254818008 970580458 /nfs/dbraw/zinc/58/04/58/970580458.db2.gz AGQXCARPJOAJOC-UHFFFAOYSA-N 0 0 404.289 3.803 50 30 HHEARN CC(=NOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1)c1ccc(C)o1 ZINC000254820106 970580602 /nfs/dbraw/zinc/58/06/02/970580602.db2.gz WEFSAQFVXNPMDK-AWEZNQCLSA-N 0 0 404.488 3.590 50 30 HHEARN C#CCN1C(=O)S/C(=C\c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O ZINC000033436866 518265318 /nfs/dbraw/zinc/26/53/18/518265318.db2.gz XGQQMNHGONFLGE-ODLFYWEKSA-N 0 0 424.434 3.852 50 30 HHEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1 ZINC000021725847 518333524 /nfs/dbraw/zinc/33/35/24/518333524.db2.gz XFIBXCMXZUQZSX-INIZCTEOSA-N 0 0 400.463 3.968 50 30 HHEARN C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 ZINC000001112928 518639062 /nfs/dbraw/zinc/63/90/62/518639062.db2.gz HOZCTYSYMGCHKW-UHFFFAOYSA-N 0 0 415.540 3.524 50 30 HHEARN C=C(Cl)COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NC)c(OC)c2)cc1 ZINC000040156650 518650920 /nfs/dbraw/zinc/65/09/20/518650920.db2.gz CEWMWOXNVXXMMJ-ONNFQVAWSA-N 0 0 415.873 3.847 50 30 HHEARN C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc(-c2ccccc2)cs1 ZINC000013137269 518729401 /nfs/dbraw/zinc/72/94/01/518729401.db2.gz GHHPNYASHLZWBJ-ROUUACIJSA-N 0 0 423.538 3.894 50 30 HHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)c1ccc(F)cc1 ZINC000036003368 518760635 /nfs/dbraw/zinc/76/06/35/518760635.db2.gz RQMRVXOACWHGNN-UHFFFAOYSA-N 0 0 414.477 3.952 50 30 HHEARN C=CCN(CC(=O)c1c(C)[nH]c(C(=O)OCC)c1C)C(=O)c1ccc(Cl)cc1 ZINC000035989753 518761450 /nfs/dbraw/zinc/76/14/50/518761450.db2.gz UUCYKRWMABROPQ-UHFFFAOYSA-N 0 0 402.878 3.973 50 30 HHEARN C=CCN1C(=O)[C@H]2[C@H]3C=C(C)c4cc(C)ccc4N3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000253529938 518848032 /nfs/dbraw/zinc/84/80/32/518848032.db2.gz YJULUHDKCLEFCY-LDVJMBRRSA-N 0 0 412.489 3.639 50 30 HHEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000020894002 518854412 /nfs/dbraw/zinc/85/44/12/518854412.db2.gz SNNMZWOYDAZGPG-UHFFFAOYSA-N 0 0 417.870 3.645 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O ZINC000016903589 518872718 /nfs/dbraw/zinc/87/27/18/518872718.db2.gz PNMOONNAJHXUDH-UXHICEINSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2OCC(C)(C)C1=O ZINC000008959606 518874173 /nfs/dbraw/zinc/87/41/73/518874173.db2.gz PLYCIDWWURBRSF-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C=CCNC(=O)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)c(C)c3)c2C1 ZINC000034757186 518905632 /nfs/dbraw/zinc/90/56/32/518905632.db2.gz WGOUCMHVRKWCEM-UHFFFAOYSA-N 0 0 411.481 3.570 50 30 HHEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2 ZINC000037604728 518924509 /nfs/dbraw/zinc/92/45/09/518924509.db2.gz FZMDIQHBCPATIZ-FDDCHVKYSA-N 0 0 406.526 3.886 50 30 HHEARN C=CCNC(=O)[C@H]1C[C@H](c2cccc(C)c2)CN(C(=O)Nc2cccc(OC)c2)C1 ZINC000034710893 518930496 /nfs/dbraw/zinc/93/04/96/518930496.db2.gz FTDPXIPMRXOONC-PMACEKPBSA-N 0 0 407.514 3.943 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000096859075 519016886 /nfs/dbraw/zinc/01/68/86/519016886.db2.gz NMHFNENNQOECAE-VOCYLRNQSA-N 0 0 417.552 3.542 50 30 HHEARN C=CCSc1ccccc1C(=O)NCc1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000012654699 519077574 /nfs/dbraw/zinc/07/75/74/519077574.db2.gz VVUKEHKOQUDVKM-UHFFFAOYSA-N 0 0 411.483 3.962 50 30 HHEARN C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nc2ncccc2c1=O ZINC000031615154 519210483 /nfs/dbraw/zinc/21/04/83/519210483.db2.gz RDUVUQRFODIHMG-UHFFFAOYSA-N 0 0 408.527 3.833 50 30 HHEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(N(C)C)cc1 ZINC000100874161 519261023 /nfs/dbraw/zinc/26/10/23/519261023.db2.gz BPHUOIRWMUDMMG-FCQUAONHSA-N 0 0 409.511 3.873 50 30 HHEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1SC ZINC000101041371 519263118 /nfs/dbraw/zinc/26/31/18/519263118.db2.gz KLLSSOCCHPKMBG-VXPUYCOJSA-N 0 0 418.565 3.755 50 30 HHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21 ZINC000001889273 519354440 /nfs/dbraw/zinc/35/44/40/519354440.db2.gz ZBYBZEPETVKYFE-HNENSFHCSA-N 0 0 408.429 3.658 50 30 HHEARN CC(=O)Nc1ccccc1NC=C1C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21 ZINC000018322768 519751272 /nfs/dbraw/zinc/75/12/72/519751272.db2.gz TXHQGTFFBIQFQR-QINSGFPZSA-N 0 0 404.422 3.945 50 30 HHEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000037106676 519803231 /nfs/dbraw/zinc/80/32/31/519803231.db2.gz MAZBKMILEUITCK-AYOQOUSVSA-N 0 0 400.475 3.700 50 30 HHEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000103009827 520033021 /nfs/dbraw/zinc/03/30/21/520033021.db2.gz ZZPVTURHNVMJLD-UHFFFAOYSA-N 0 0 418.515 3.807 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(N)=O)cnn1[C@H]2c1c(Cl)cccc1Cl ZINC000040283156 520260897 /nfs/dbraw/zinc/26/08/97/520260897.db2.gz VPIGSYLSEJFLLY-INIZCTEOSA-N 0 0 405.285 3.947 50 30 HHEARN CCOc1cc(/C=C\C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OC ZINC000050647864 520637926 /nfs/dbraw/zinc/63/79/26/520637926.db2.gz RURGDVBHSHEDDD-DAXSKMNVSA-N 0 0 417.259 3.922 50 30 HHEARN CCOC(=O)c1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1 ZINC000008656189 521476911 /nfs/dbraw/zinc/47/69/11/521476911.db2.gz HTCKTWVCTVGMKT-QQZPLFJDSA-N 0 0 415.902 3.681 50 30 HHEARN CCOc1ccccc1N1CCN(C(=O)NCCSCc2ccccc2C#N)CC1 ZINC000032802053 521515843 /nfs/dbraw/zinc/51/58/43/521515843.db2.gz YXFBAVIKAWDQRK-UHFFFAOYSA-N 0 0 424.570 3.722 50 30 HHEARN COC(=O)c1cc(/N=C/c2ccc(Br)cc2)ccc1N1CCOCC1 ZINC000102414062 521798111 /nfs/dbraw/zinc/79/81/11/521798111.db2.gz GKTOUPSXTMWMLB-FYJGNVAPSA-N 0 0 403.276 3.823 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102488785 522915242 /nfs/dbraw/zinc/91/52/42/522915242.db2.gz KRULOHOKQPCVAI-YDJIHCHBSA-N 0 0 405.406 3.616 50 30 HHEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C)cc1 ZINC000013423908 523470035 /nfs/dbraw/zinc/47/00/35/523470035.db2.gz BFMMORNCIMBGPN-BWORXHKJSA-N 0 0 403.891 3.939 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 ZINC000040134717 523786544 /nfs/dbraw/zinc/78/65/44/523786544.db2.gz YDPHMICYYKPEAV-XLNRJJMWSA-N 0 0 409.870 3.544 50 30 HHEARN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000021356280 524056259 /nfs/dbraw/zinc/05/62/59/524056259.db2.gz WOFYSDOAKZPOKI-HSZRJFAPSA-N 0 0 421.497 3.949 50 30 HHEARN COc1cccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1OC ZINC000040287156 524131315 /nfs/dbraw/zinc/13/13/15/524131315.db2.gz FSAPWDXQFNRKKY-VOJFVSQTSA-N 0 0 408.414 3.659 50 30 HHEARN COc1cccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1OC ZINC000040287155 524186186 /nfs/dbraw/zinc/18/61/86/524186186.db2.gz FSAPWDXQFNRKKY-BBATYDOGSA-N 0 0 408.414 3.659 50 30 HHEARN COc1ccccc1/N=C1/S[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C ZINC000100570274 524328600 /nfs/dbraw/zinc/32/86/00/524328600.db2.gz YCCALGFHIHTVLB-UFIXSJTLSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)c(C)c1 ZINC000040284041 524965162 /nfs/dbraw/zinc/96/51/62/524965162.db2.gz WQNMPXBWUYOWAG-QHCPKHFHSA-N 0 0 418.497 3.635 50 30 HHEARN CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)c1 ZINC000032288308 525223977 /nfs/dbraw/zinc/22/39/77/525223977.db2.gz SUBPKWIYAORBMI-UHFFFAOYSA-N 0 0 421.478 3.761 50 30 HHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1O ZINC000020738728 525269266 /nfs/dbraw/zinc/26/92/66/525269266.db2.gz DEBBXMOXKCVJNZ-ZMZPIMSZSA-N 0 0 410.455 3.825 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OC)cc3)C2)cc1 ZINC000015830560 525400015 /nfs/dbraw/zinc/40/00/15/525400015.db2.gz ZLTHJNBNGLAJKR-ZHRRBRCNSA-N 0 0 402.454 3.711 50 30 HHEARN C[C@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(C)CC1 ZINC000022803233 525917999 /nfs/dbraw/zinc/91/79/99/525917999.db2.gz SOIWUPYQCIVMPD-PXNSSMCTSA-N 0 0 402.633 3.543 50 30 aggregator HHEARN COc1cccc(NC(=NC(=O)c2ccccc2C)NCc2c(C)nn(C)c2C)c1 ZINC000032972667 526136530 /nfs/dbraw/zinc/13/65/30/526136530.db2.gz NGXJAWHWBHNDGR-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN Cc1ccc(C(=O)NCC(=O)[C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000041550404 526154948 /nfs/dbraw/zinc/15/49/48/526154948.db2.gz SMIIKOZVSPTDTK-JTQLQIEISA-N 0 0 401.797 3.730 50 30 HHEARN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCC(C(N)=O)CC2)n1 ZINC000019820448 526208748 /nfs/dbraw/zinc/20/87/48/526208748.db2.gz IOTHJSIAPSZEHT-UHFFFAOYSA-N 0 0 409.559 3.736 50 30 HHEARN N#CCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1F ZINC000020947720 526449020 /nfs/dbraw/zinc/44/90/20/526449020.db2.gz KHXJEQQSBUKNLP-IBGZPJMESA-N 0 0 409.461 3.681 50 30 HHEARN N#CCCN(C(=O)COc1cccc(I)c1)c1ccccc1 ZINC000031700949 526451074 /nfs/dbraw/zinc/45/10/74/526451074.db2.gz RFMRFEQMVCFPTN-UHFFFAOYSA-N 0 0 406.223 3.617 50 30 HHEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)S2)CC1 ZINC000019893034 526458877 /nfs/dbraw/zinc/45/88/77/526458877.db2.gz SYBKSMSMQLCVAZ-XMHGGMMESA-N 0 0 410.474 3.587 50 30 HHEARN N#Cc1ccc(CSc2nnc(NC(=O)COc3cccc(C#N)c3)s2)cc1 ZINC000044838066 526631925 /nfs/dbraw/zinc/63/19/25/526631925.db2.gz GFSXLRSSNYWESQ-UHFFFAOYSA-N 0 0 407.480 3.591 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102623744 526954934 /nfs/dbraw/zinc/95/49/34/526954934.db2.gz QYRCCLUZWFFGQG-LFVOPCPISA-N 0 0 420.377 3.515 50 30 HHEARN Cc1nc(S[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)sc1CC(N)=O ZINC000036029760 527022793 /nfs/dbraw/zinc/02/27/93/527022793.db2.gz KHNUOCOLAMJSRQ-VQIMKDEXSA-N 0 0 415.584 3.841 50 30 HHEARN O=C1Nc2ccccc2/C1=C1\S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000033937932 527090919 /nfs/dbraw/zinc/09/09/19/527090919.db2.gz LVJHFZGHMKJBJY-BUHFOSPRSA-N 0 0 400.257 3.663 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCc1ccc(Cl)cc1Cl ZINC000032824555 527091633 /nfs/dbraw/zinc/09/16/33/527091633.db2.gz LUPOQYCHZQOERY-UHFFFAOYSA-N 0 0 416.312 3.816 50 30 HHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)NC(=O)CCS2 ZINC000024506497 527546526 /nfs/dbraw/zinc/54/65/26/527546526.db2.gz HGAWUCYPVDQSOT-UHFFFAOYSA-N 0 0 404.413 3.921 50 30 HHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cccs2)CC1 ZINC000022358625 527546704 /nfs/dbraw/zinc/54/67/04/527546704.db2.gz GWKKJGWJIPNINU-UHFFFAOYSA-N 0 0 420.456 3.787 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccc(C)cc1 ZINC000032973596 527622572 /nfs/dbraw/zinc/62/25/72/527622572.db2.gz KKJDGYMBWVQAQU-UHFFFAOYSA-N 0 0 407.493 3.925 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1 ZINC000000792594 557081904 /nfs/dbraw/zinc/08/19/04/557081904.db2.gz SQELANIHQTYYDQ-AWEZNQCLSA-N 0 0 412.305 3.673 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(OC)c1 ZINC000000815920 557090476 /nfs/dbraw/zinc/09/04/76/557090476.db2.gz HGTSHSMNNIXMTE-JYYJXNPCSA-N 0 0 422.481 3.935 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000000820337 557092024 /nfs/dbraw/zinc/09/20/24/557092024.db2.gz RPUCVJWHINVTRM-HNNXBMFYSA-N 0 0 420.303 3.940 50 30 HHEARN CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000000840029 557097409 /nfs/dbraw/zinc/09/74/09/557097409.db2.gz QCRRZCQXLARHOL-UHFFFAOYSA-N 0 0 405.479 3.830 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)CCO2 ZINC000001032645 557148089 /nfs/dbraw/zinc/14/80/89/557148089.db2.gz OUIIKVHQFHQMDL-ZHRRBRCNSA-N 0 0 405.450 3.749 50 30 HHEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000001245722 557251059 /nfs/dbraw/zinc/25/10/59/557251059.db2.gz GDONTTSFVNDBKX-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC ZINC000002055345 557302486 /nfs/dbraw/zinc/30/24/86/557302486.db2.gz DDRAPBWIUAMBCC-NRFANRHFSA-N 0 0 413.514 3.879 50 30 HHEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O ZINC000002869510 557414361 /nfs/dbraw/zinc/41/43/61/557414361.db2.gz SJTJDZQQJZJUIE-HXUWFJFHSA-N 0 0 410.436 3.542 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1 ZINC000004019575 557505665 /nfs/dbraw/zinc/50/56/65/557505665.db2.gz QTPNFUYRMCEHSD-IVZQSRNASA-N 0 0 421.493 3.797 50 30 HHEARN NC(=CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NOC(=O)c1cccs1 ZINC000004300246 557537439 /nfs/dbraw/zinc/53/74/39/557537439.db2.gz QIVLIIVLOQRPJV-UHFFFAOYSA-N 0 0 405.785 3.878 50 30 HHEARN CC(=O)OCc1c(C)cc(C)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000004323062 557541136 /nfs/dbraw/zinc/54/11/36/557541136.db2.gz PSGGKKOVZNCJLX-AWQFTUOYSA-N 0 0 400.391 3.937 50 30 HHEARN CNC(=O)CC1S/C(=N\c2ccccc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000004699860 557583215 /nfs/dbraw/zinc/58/32/15/557583215.db2.gz YMNDVUKVWAXZCC-DVCONVQISA-N 0 0 401.919 3.650 50 30 HHEARN CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2cccc(Br)c2)cc1 ZINC000004833682 557604414 /nfs/dbraw/zinc/60/44/14/557604414.db2.gz HBZHYUSOIULRJP-UHFFFAOYSA-N 0 0 405.292 3.989 50 30 HHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000004915229 557613603 /nfs/dbraw/zinc/61/36/03/557613603.db2.gz FMTYPUJNVVCXDJ-AEFFLSMTSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004915157 557613643 /nfs/dbraw/zinc/61/36/43/557613643.db2.gz NBOUQYDCZNBVAU-WMZOPIPTSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000004916242 557613964 /nfs/dbraw/zinc/61/39/64/557613964.db2.gz FJNXYAOKDQVHDD-KXBFYZLASA-N 0 0 407.466 3.717 50 30 HHEARN O=C1N/C(=N/N=C/c2cccc3ccccc23)S[C@@H]1Cc1cccc([N+](=O)[O-])c1 ZINC000004964815 557617768 /nfs/dbraw/zinc/61/77/68/557617768.db2.gz RDCPVGKFSSVVFZ-PPRFWAEMSA-N 0 0 404.451 3.912 50 30 HHEARN Ic1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000005016395 557626158 /nfs/dbraw/zinc/62/61/58/557626158.db2.gz AQPALBPYTIJIAB-CPNJWEJPSA-N 0 0 407.255 3.574 50 30 HHEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@H]3c1ccco1 ZINC000005345468 557646091 /nfs/dbraw/zinc/64/60/91/557646091.db2.gz OLTGGRJYRFHJBQ-LJQANCHMSA-N 0 0 414.421 3.924 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@@H]2c1ccco1 ZINC000005345883 557646101 /nfs/dbraw/zinc/64/61/01/557646101.db2.gz UDRDOANPFQJPRH-GOSISDBHSA-N 0 0 413.437 3.947 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc(OC)c1OC ZINC000006004474 557683902 /nfs/dbraw/zinc/68/39/02/557683902.db2.gz MGUAYIKFGNSHFK-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002356030 557697584 /nfs/dbraw/zinc/69/75/84/557697584.db2.gz XXHCEYYQMUCZRR-FSJBWODESA-N 0 0 404.499 3.783 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000006785940 557721016 /nfs/dbraw/zinc/72/10/16/557721016.db2.gz LGWRASJSWMIJDN-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2F)cc1OC ZINC000006820374 557725236 /nfs/dbraw/zinc/72/52/36/557725236.db2.gz TXMIIZUCGQWFAG-HIFRSBDPSA-N 0 0 413.420 3.986 50 30 HHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1 ZINC000002713705 557748845 /nfs/dbraw/zinc/74/88/45/557748845.db2.gz JEHAEBHVKNPNOX-BOPFTXTBSA-N 0 0 412.492 3.503 50 30 HHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2cccc(C)c2)n(C)c1=O ZINC000003015761 557783418 /nfs/dbraw/zinc/78/34/18/557783418.db2.gz RCUUJHRMWYSEHI-UHFFFAOYSA-N 0 0 409.534 3.717 50 30 HHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009110646 557823949 /nfs/dbraw/zinc/82/39/49/557823949.db2.gz OJHGMONPRGFOCK-HNNXBMFYSA-N 0 0 417.215 3.565 50 30 HHEARN Cc1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000009331225 557837447 /nfs/dbraw/zinc/83/74/47/557837447.db2.gz PLSVOALVKWSUHD-BTZNOAQDSA-N 0 0 400.891 3.599 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009507828 557844666 /nfs/dbraw/zinc/84/46/66/557844666.db2.gz GWGYWDQVXSWBAJ-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000019849082 558295158 /nfs/dbraw/zinc/29/51/58/558295158.db2.gz HSUWYXXHZGISPD-CIAFOILYSA-N 0 0 408.727 3.960 50 30 HHEARN N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@@H](C#N)[C@@H]3c1cc(Cl)ccc1O2 ZINC000020421407 558361837 /nfs/dbraw/zinc/36/18/37/558361837.db2.gz LNIFHJICZUUVGA-YHEJKZAPSA-N 0 0 415.840 3.837 50 30 HHEARN COc1cc([C@@H]2CC(=O)C3=C(CC(C)(C)CC3=O)C2(C#N)C#N)c([N+](=O)[O-])cc1OC ZINC000012384363 558393928 /nfs/dbraw/zinc/39/39/28/558393928.db2.gz HXMUVBOUZBLNPJ-ZDUSSCGKSA-N 0 0 423.425 3.870 50 30 HHEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(/N=C2/c3ccccc3NC2=O)cc1 ZINC000012414096 558401950 /nfs/dbraw/zinc/40/19/50/558401950.db2.gz ZDYBZUSDYINCCO-UHFFFAOYSA-N 0 0 405.479 3.580 50 30 HHEARN O=[N+]([O-])c1ccc(CN=Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)cc1 ZINC000012428418 558403696 /nfs/dbraw/zinc/40/36/96/558403696.db2.gz VMHSVDGCSUXAAV-UFFVCSGVSA-N 0 0 411.784 3.938 50 30 HHEARN COc1cccc(NC(=O)COc2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)c1 ZINC000010787604 558450845 /nfs/dbraw/zinc/45/08/45/558450845.db2.gz JGHHDBZITUHZGO-UHFFFAOYSA-N 0 0 416.433 3.941 50 30 HHEARN Cc1ccc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1C ZINC000004384556 558484007 /nfs/dbraw/zinc/48/40/07/558484007.db2.gz XIWYAZCGOWXVCJ-IBGZPJMESA-N 0 0 400.482 3.524 50 30 HHEARN CCCCn1c2ccccc2nc(CCC(=O)OCc2cc(C#N)ccc2F)c1=O ZINC000010864280 558515026 /nfs/dbraw/zinc/51/50/26/558515026.db2.gz JFAPZGORRNLGDK-UHFFFAOYSA-N 0 0 407.445 3.883 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000013424102 558532407 /nfs/dbraw/zinc/53/24/07/558532407.db2.gz BQQKMBDDNGHZPN-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN COc1cccc(/C=N/N(C)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000013464669 558533012 /nfs/dbraw/zinc/53/30/12/558533012.db2.gz RVVDOCMYAUADAW-DNTJNYDQSA-N 0 0 414.296 3.706 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1O ZINC000013482309 558534423 /nfs/dbraw/zinc/53/44/23/558534423.db2.gz SXLZUMBCHUOBQR-FOPRYUNUSA-N 0 0 408.454 3.632 50 30 HHEARN CCOc1ccc2nc(NC(N)=NC(=S)Nc3ccc(OC)cc3)nc(C)c2c1 ZINC000013543658 558537620 /nfs/dbraw/zinc/53/76/20/558537620.db2.gz WNZAWXABIUJKBW-UHFFFAOYSA-N 0 0 410.503 3.690 50 30 HHEARN CCOC(=O)[C@@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000004452539 558592565 /nfs/dbraw/zinc/59/25/65/558592565.db2.gz ZGAOCDGBNVPUBL-QGZVFWFLSA-N 0 0 417.453 3.648 50 30 HHEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccccc1F ZINC000004524160 558652496 /nfs/dbraw/zinc/65/24/96/558652496.db2.gz JKBOZJBSAWVQOB-ZDLGFXPLSA-N 0 0 400.431 3.520 50 30 HHEARN C=CCc1cccc2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(=O)oc21 ZINC000020025194 558754696 /nfs/dbraw/zinc/75/46/96/558754696.db2.gz OXEVSPHGVPJFKM-YRNVUSSQSA-N 0 0 414.505 3.993 50 30 HHEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccco1 ZINC000016157890 558774101 /nfs/dbraw/zinc/77/41/01/558774101.db2.gz ZXJKRLCZPLFLED-HZHRSRAPSA-N 0 0 420.446 3.964 50 30 HHEARN COc1ccc(NC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 ZINC000001157478 558775515 /nfs/dbraw/zinc/77/55/15/558775515.db2.gz XVGLYGHQVUWWIW-UHFFFAOYSA-N 0 0 420.490 3.993 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1 ZINC000016700795 558801543 /nfs/dbraw/zinc/80/15/43/558801543.db2.gz XEIMHEJFFVOURG-FQEVSTJZSA-N 0 0 413.445 3.839 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1 ZINC000016956209 558810123 /nfs/dbraw/zinc/81/01/23/558810123.db2.gz RXGDVBFNQKQBHT-OAQYLSRUSA-N 0 0 409.482 3.946 50 30 HHEARN CCC/C(=N\NS(=O)(=O)c1cc(OC)ccc1OC)c1ccc(Cl)s1 ZINC000017082582 558814821 /nfs/dbraw/zinc/81/48/21/558814821.db2.gz XNDNDSIZPHEJMB-LDADJPATSA-N 0 0 402.925 3.901 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000017146945 558824090 /nfs/dbraw/zinc/82/40/90/558824090.db2.gz KCJNCXYLDXVKQF-OAQYLSRUSA-N 0 0 419.456 3.999 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000017179927 558824993 /nfs/dbraw/zinc/82/49/93/558824993.db2.gz FFRICEHGUGYCEH-IBGZPJMESA-N 0 0 415.873 3.882 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000017180189 558825150 /nfs/dbraw/zinc/82/51/50/558825150.db2.gz VQWROEZPUUWQDJ-IBGZPJMESA-N 0 0 415.873 3.882 50 30 HHEARN C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C ZINC000013555564 558842786 /nfs/dbraw/zinc/84/27/86/558842786.db2.gz GPUKJBWKCSSIMY-ZRAONMGGSA-N 0 0 415.472 3.882 50 30 HHEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)c1OC ZINC000013693437 558856266 /nfs/dbraw/zinc/85/62/66/558856266.db2.gz RUZVDSROWRBMLM-NBZOHKLQSA-N 0 0 423.465 3.651 50 30 HHEARN O=C(Nc1ccc([N+](=O)[O-])cc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097950473 558863278 /nfs/dbraw/zinc/86/32/78/558863278.db2.gz AWFOVDAQJXFZAN-LLVKDONJSA-N 0 0 412.164 3.728 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004718085 558916037 /nfs/dbraw/zinc/91/60/37/558916037.db2.gz ZDXCZXCZJTWWRN-AVYPCKFXSA-N 0 0 413.470 3.681 50 30 HHEARN CCOC(=O)C1=C(NC(=O)[C@@H]2COc3ccccc3O2)Nc2ccccc2N=C1C ZINC000058403041 558924083 /nfs/dbraw/zinc/92/40/83/558924083.db2.gz OBZMQYMEKHXHIH-SFHVURJKSA-N 0 0 407.426 3.776 50 30 HHEARN Cc1ccc(CN2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 ZINC000023095790 559004994 /nfs/dbraw/zinc/00/49/94/559004994.db2.gz BAQORJCETJQAPH-GOSISDBHSA-N 0 0 422.598 3.809 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006149715 559033026 /nfs/dbraw/zinc/03/30/26/559033026.db2.gz CTFOSDYBIGIEHS-LJQANCHMSA-N 0 0 410.426 3.982 50 30 HHEARN COc1ccc(CN=Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1 ZINC000004733855 559033697 /nfs/dbraw/zinc/03/36/97/559033697.db2.gz UNBYFEHHBDAWJE-KEBDBYFISA-N 0 0 411.263 3.734 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccc(F)c1 ZINC000004736326 559035623 /nfs/dbraw/zinc/03/56/23/559035623.db2.gz DNGMRRYIZGQNAP-UHFFFAOYSA-N 0 0 416.507 3.730 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cccc(C)c1 ZINC000004736465 559035894 /nfs/dbraw/zinc/03/58/94/559035894.db2.gz HYRQZDQFACIECB-LBPRGKRZSA-N 0 0 400.533 3.719 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000004814704 559077482 /nfs/dbraw/zinc/07/74/82/559077482.db2.gz PNJWPYNAXHMJPK-UHFFFAOYSA-N 0 0 415.544 3.847 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000095393463 559080897 /nfs/dbraw/zinc/08/08/97/559080897.db2.gz GWLJASJUFGWQJJ-OAQYLSRUSA-N 0 0 419.456 3.999 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000096471179 559110528 /nfs/dbraw/zinc/11/05/28/559110528.db2.gz FETFHMHERSRWBS-OAQYLSRUSA-N 0 0 417.465 3.560 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1F ZINC000100193028 559131717 /nfs/dbraw/zinc/13/17/17/559131717.db2.gz RUZBYXADHZWUKR-VFOOBRQFSA-N 0 0 416.434 3.714 50 30 HHEARN COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1 ZINC000100248710 559133330 /nfs/dbraw/zinc/13/33/30/559133330.db2.gz HSIYTDWXZIFGSB-PKEPYMRNSA-N 0 0 409.511 3.766 50 30 HHEARN COc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1 ZINC000014078295 559149254 /nfs/dbraw/zinc/14/92/54/559149254.db2.gz BZUGFNWPKCQION-UHFFFAOYSA-N 0 0 403.438 3.770 50 30 HHEARN COC(=O)c1ccc(/N=C2/S/C(=C/c3cc(OC)ccc3OC)C(=O)N2C)cc1 ZINC000100299897 559193244 /nfs/dbraw/zinc/19/32/44/559193244.db2.gz WLOJUUNKVLEREQ-QLHXNQQISA-N 0 0 412.467 3.724 50 30 HHEARN N#CCCN(CCN(CCC#N)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1 ZINC000004863644 559193476 /nfs/dbraw/zinc/19/34/76/559193476.db2.gz SZRARLXMHCEYDQ-UHFFFAOYSA-N 0 0 416.570 3.502 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000005012553 559228178 /nfs/dbraw/zinc/22/81/78/559228178.db2.gz SEGOXCWUHNJFPU-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN COc1cc2c(cc1OC)C(NN=C1NC(C)(C)Cc3ccccc31)=NC(C)(C)C2 ZINC000005101865 559246579 /nfs/dbraw/zinc/24/65/79/559246579.db2.gz SJOANUXRSJOCJF-UHFFFAOYSA-N 0 0 406.530 3.661 50 30 HHEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)Nc1cccc(OC)c1 ZINC000100749648 559262379 /nfs/dbraw/zinc/26/23/79/559262379.db2.gz GHXYLTBMLQJMPI-UHFFFAOYSA-N 0 0 419.547 3.842 50 30 HHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000005267752 560554291 /nfs/dbraw/zinc/55/42/91/560554291.db2.gz MFIBFXQBWYXXGR-SKOAFDGASA-N 0 0 412.964 3.522 50 30 HHEARN COc1ccc2c(CCNC(=NC(=O)C(C)(C)C)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000005274256 560561292 /nfs/dbraw/zinc/56/12/92/560561292.db2.gz WHSLNAUCKBUBLS-UHFFFAOYSA-N 0 0 422.533 3.756 50 30 HHEARN Cc1c(/N=C/c2cc([N+](=O)[O-])c(N(C)C)cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000005394124 560583166 /nfs/dbraw/zinc/58/31/66/560583166.db2.gz RSTKZKXPTSYDKR-WSDLNYQXSA-N 0 0 413.865 3.863 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)c1 ZINC000005408598 560583599 /nfs/dbraw/zinc/58/35/99/560583599.db2.gz GNSGKETXGPYHKX-FQEVSTJZSA-N 0 0 404.422 3.852 50 30 HHEARN CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000003338308 560593551 /nfs/dbraw/zinc/59/35/51/560593551.db2.gz QQHWPZFVNNSFAI-UHFFFAOYSA-N 0 0 407.470 3.523 50 30 HHEARN Cc1nc2ccccc2c(=O)n1-c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000136537504 560597427 /nfs/dbraw/zinc/59/74/27/560597427.db2.gz MVQKAZQCVLXXSR-UHFFFAOYSA-N 0 0 401.466 3.948 50 30 HHEARN Cc1ccc(NC(=S)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1C ZINC000005900542 560628533 /nfs/dbraw/zinc/62/85/33/560628533.db2.gz DHDADXHKCXNRII-UHFFFAOYSA-N 0 0 403.305 3.709 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000017720058 560723810 /nfs/dbraw/zinc/72/38/10/560723810.db2.gz RRVLTZAFAAMDRA-ICSRJNTNSA-N 0 0 411.429 3.592 50 30 HHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccc(OC)c1 ZINC000004736506 560736243 /nfs/dbraw/zinc/73/62/43/560736243.db2.gz MPFTYKAYPFLOFM-UHFFFAOYSA-N 0 0 405.483 3.669 50 30 HHEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973555 560764582 /nfs/dbraw/zinc/76/45/82/560764582.db2.gz RIMRPQJDUWTNAC-RORWIDQYSA-N 0 0 416.524 3.685 50 30 HHEARN COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O ZINC000018196482 560782540 /nfs/dbraw/zinc/78/25/40/560782540.db2.gz KBFCVXPXVGPGAP-GTNSWQLSSA-N 0 0 409.467 3.849 50 30 HHEARN Nc1nc2n(n1)[C@H](c1ccnc3ccccc31)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200404 560783004 /nfs/dbraw/zinc/78/30/04/560783004.db2.gz MUHHNGYNAIUPLV-FKIZINRSSA-N 0 0 414.494 3.886 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200864 560783092 /nfs/dbraw/zinc/78/30/92/560783092.db2.gz NAIACXBLRNPUQF-IVZQSRNASA-N 0 0 420.444 3.850 50 30 HHEARN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)c1 ZINC000018197653 560783385 /nfs/dbraw/zinc/78/33/85/560783385.db2.gz GTXVLWKXBVIJPX-FKIZINRSSA-N 0 0 408.483 3.773 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198607 560783614 /nfs/dbraw/zinc/78/36/14/560783614.db2.gz NEDMBSLMSXXVJF-FQEVSTJZSA-N 0 0 419.510 3.996 50 30 HHEARN O=C(Nc1nccs1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000102055833 560806154 /nfs/dbraw/zinc/80/61/54/560806154.db2.gz UGUGQYWMDDKQBD-UHFFFAOYSA-N 0 0 408.192 3.980 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102506580 560812846 /nfs/dbraw/zinc/81/28/46/560812846.db2.gz DNTGQYHQLDOBNF-JBCNATCCSA-N 0 0 407.466 3.710 50 30 HHEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1 ZINC000102510231 560814878 /nfs/dbraw/zinc/81/48/78/560814878.db2.gz GLPBRPVRSJVJMP-MRJHHRETSA-N 0 0 418.424 3.851 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102510816 560815113 /nfs/dbraw/zinc/81/51/13/560815113.db2.gz RADIMLHXOAMVNP-JBCNATCCSA-N 0 0 401.466 3.704 50 30 HHEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000102701941 560820364 /nfs/dbraw/zinc/82/03/64/560820364.db2.gz YQFZAIUPLRFKOM-XSAFGROZSA-N 0 0 412.964 3.522 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102804045 560826733 /nfs/dbraw/zinc/82/67/33/560826733.db2.gz LAGCCVACXVXKMZ-NHFXJNLRSA-N 0 0 404.422 3.926 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102800007 560828396 /nfs/dbraw/zinc/82/83/96/560828396.db2.gz XGNYVPGNTCTVRF-WOOAAIBNSA-N 0 0 415.873 3.807 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801838 560828750 /nfs/dbraw/zinc/82/87/50/560828750.db2.gz SUNRXROFJJEGCB-YDJIHCHBSA-N 0 0 415.405 3.925 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000102874013 560830470 /nfs/dbraw/zinc/83/04/70/560830470.db2.gz YBJHWQSHNYAAFC-NHFXJNLRSA-N 0 0 423.419 3.673 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102879432 560833598 /nfs/dbraw/zinc/83/35/98/560833598.db2.gz BLNSJFQATRYDIB-WMZGQSCCSA-N 0 0 407.466 3.604 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102927457 560834448 /nfs/dbraw/zinc/83/44/48/560834448.db2.gz MAKUNYQOVPTZNL-CGZQDKKZSA-N 0 0 413.495 3.748 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1 ZINC000102897101 560834801 /nfs/dbraw/zinc/83/48/01/560834801.db2.gz RJANTCOUYFOWSZ-JBCNATCCSA-N 0 0 424.497 3.575 50 30 HHEARN CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000103709694 560844201 /nfs/dbraw/zinc/84/42/01/560844201.db2.gz VPGVZFBSEYBQER-CUNGHOPLSA-N 0 0 420.487 3.515 50 30 HHEARN COc1cc(/C=C\C(=O)N[C@@H](C)c2cccc(-n3ccnc3)c2)ccc1OCC#N ZINC000104212541 560849437 /nfs/dbraw/zinc/84/94/37/560849437.db2.gz QEDYRJOUMJQHDM-KMDWOBIYSA-N 0 0 402.454 3.674 50 30 HHEARN CNc1nnc(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)s1 ZINC000024570163 560851343 /nfs/dbraw/zinc/85/13/43/560851343.db2.gz IIENZZGFOUPOLI-UHFFFAOYSA-N 0 0 424.555 3.852 50 30 HHEARN N#Cc1ccccc1N1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 ZINC000046850470 560878617 /nfs/dbraw/zinc/87/86/17/560878617.db2.gz YHMXOJWPNAZBKQ-UHFFFAOYSA-N 0 0 411.889 3.725 50 30 HHEARN C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000012063453 560888205 /nfs/dbraw/zinc/88/82/05/560888205.db2.gz DLDJTVHUCURBAC-JOCHJYFZSA-N 0 0 405.454 3.839 50 30 HHEARN N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000012180928 560890999 /nfs/dbraw/zinc/89/09/99/560890999.db2.gz FUKIMJYDCFYENE-UHFFFAOYSA-N 0 0 423.519 3.619 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccncc2)c1 ZINC000045939704 568421680 /nfs/dbraw/zinc/42/16/80/568421680.db2.gz UCYRGSNSBLTTTK-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN O=C(N/C(=N\c1ccc2c(c1)OCO2)NCc1ccncc1)c1cccc(Cl)c1 ZINC000045940279 568421724 /nfs/dbraw/zinc/42/17/24/568421724.db2.gz CNRSGKKFYKXFOH-UHFFFAOYSA-N 0 0 408.845 3.671 50 30 HHEARN COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2)cc1 ZINC000046125931 568428478 /nfs/dbraw/zinc/42/84/78/568428478.db2.gz RANMOLZRGWOCDQ-UHFFFAOYSA-N 0 0 422.872 3.920 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(OC)c(OC)c2)c1 ZINC000046126600 568428718 /nfs/dbraw/zinc/42/87/18/568428718.db2.gz YRVLRAVFUOHPJY-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2C)cc1OC ZINC000046130128 568429249 /nfs/dbraw/zinc/42/92/49/568429249.db2.gz ULVZNJBEWPMGME-GOSISDBHSA-N 0 0 411.502 3.698 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@@H]2CCCO2)c1 ZINC000046130743 568429318 /nfs/dbraw/zinc/42/93/18/568429318.db2.gz LRCWRCXYZMQYGX-IBGZPJMESA-N 0 0 411.502 3.643 50 30 HHEARN CN(Cc1cccc(C#N)c1)C(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000047862388 568431427 /nfs/dbraw/zinc/43/14/27/568431427.db2.gz BHJBQLHKCULNEX-SFHVURJKSA-N 0 0 415.415 3.584 50 30 HHEARN C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1 ZINC000048253428 568434372 /nfs/dbraw/zinc/43/43/72/568434372.db2.gz YEKCXWYZXFFVNO-KBXCAEBGSA-N 0 0 415.415 3.803 50 30 HHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)NCc1sccc1C ZINC000024695932 568456661 /nfs/dbraw/zinc/45/66/61/568456661.db2.gz NYPLWYJOKOCHMO-UHFFFAOYSA-N 0 0 409.305 3.785 50 30 HHEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(C)c([N+](=O)[O-])c3)c2C)C(=O)NC1=S ZINC000002726855 568459942 /nfs/dbraw/zinc/45/99/42/568459942.db2.gz HDXRNUWTWVOVGA-LICLKQGHSA-N 0 0 424.482 3.964 50 30 HHEARN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OC(C)C ZINC000000684791 568461801 /nfs/dbraw/zinc/46/18/01/568461801.db2.gz HHNNIWRUFRAQBV-WUXMJOGZSA-N 0 0 415.227 3.793 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000719616 568465967 /nfs/dbraw/zinc/46/59/67/568465967.db2.gz MUUAPTBLKKVOPM-UHFFFAOYSA-N 0 0 415.540 3.927 50 30 HHEARN COc1ccccc1NC(=O)COc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 ZINC000012324930 568471635 /nfs/dbraw/zinc/47/16/35/568471635.db2.gz GJDHPXFRAHINKU-UHFFFAOYSA-N 0 0 409.486 3.954 50 30 HHEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012348268 568495399 /nfs/dbraw/zinc/49/53/99/568495399.db2.gz IYGSTVCRWOHEQD-HXUWFJFHSA-N 0 0 417.465 3.747 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OCc1ccccc1 ZINC000012348219 568496047 /nfs/dbraw/zinc/49/60/47/568496047.db2.gz OTDSUTZSJDTDPJ-JOCHJYFZSA-N 0 0 402.454 3.888 50 30 HHEARN FC(F)(F)c1cccc(NC(=S)NC[C@@H](c2cccnc2)N2CCOCC2)c1 ZINC000020235026 568595495 /nfs/dbraw/zinc/59/54/95/568595495.db2.gz NKLCNPXDAFCHJB-KRWDZBQOSA-N 0 0 410.465 3.872 50 30 HHEARN C#CCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)[C@@H]1CCc2ccccc21 ZINC000095356880 568601665 /nfs/dbraw/zinc/60/16/65/568601665.db2.gz RFVDGZRYAXAGKH-HXUWFJFHSA-N 0 0 420.513 3.730 50 30 HHEARN COc1c2c(cc3c1[C@H](C#CCSc1nc4ccccc4[nH]1)N(C)CC3)OCO2 ZINC000020411610 568605156 /nfs/dbraw/zinc/60/51/56/568605156.db2.gz BMYNTGHTXHBDIE-KRWDZBQOSA-N 0 0 407.495 3.625 50 30 biogenic HHEARN C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1OC ZINC000002957569 568613019 /nfs/dbraw/zinc/61/30/19/568613019.db2.gz ANFOXGNEKOWGDD-GHRIWEEISA-N 0 0 415.287 3.531 50 30 HHEARN CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(OC(F)F)cc3)=N2)cc1 ZINC000020530860 568626797 /nfs/dbraw/zinc/62/67/97/568626797.db2.gz LLKRKIMIVYHBPV-INIZCTEOSA-N 0 0 403.385 3.609 50 30 HHEARN COc1ccc(CCc2nnc(NC(=O)C3(c4ccccc4)CCOCC3)[nH]2)cc1 ZINC000095475662 568630066 /nfs/dbraw/zinc/63/00/66/568630066.db2.gz WGIKXMKNFWYHAG-UHFFFAOYSA-N 0 0 406.486 3.935 50 30 HHEARN COc1ccc(Cc2nc(NC(=O)C3(c4ccc(OC)cc4)CCOCC3)n[nH]2)cc1 ZINC000095477569 568631162 /nfs/dbraw/zinc/63/11/62/568631162.db2.gz WKQNKVKPUPENIR-UHFFFAOYSA-N 0 0 422.485 3.749 50 30 HHEARN N#Cc1cccc(NC(=O)N2CCC[C@@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)c1 ZINC000095999053 568680163 /nfs/dbraw/zinc/68/01/63/568680163.db2.gz YGSJHVVZWBKTMW-QGZVFWFLSA-N 0 0 406.490 3.822 50 30 HHEARN COC(=O)c1ccc(-c2nc(CN3CCCN(c4ccccc4C#N)CC3)co2)cc1 ZINC000096007693 568683266 /nfs/dbraw/zinc/68/32/66/568683266.db2.gz UCRCAZMKJICQMG-UHFFFAOYSA-N 0 0 416.481 3.712 50 30 HHEARN 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)o1 ZINC000229938264 568716071 /nfs/dbraw/zinc/71/60/71/568716071.db2.gz RDLJZNUMTRHEIM-ZSWSYRPQSA-N 0 0 415.486 3.543 50 30 HHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418282 568718735 /nfs/dbraw/zinc/71/87/35/568718735.db2.gz SARWOCPMJJZVHT-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1NCCCN1CCOCC1 ZINC000012418870 568718992 /nfs/dbraw/zinc/71/89/92/568718992.db2.gz AZFPDMOZBOFJBR-UHFFFAOYSA-N 0 0 408.458 3.519 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCCCC1 ZINC000012421192 568720214 /nfs/dbraw/zinc/72/02/14/568720214.db2.gz IECMDYGGITWHDX-UHFFFAOYSA-N 0 0 414.531 3.768 50 30 HHEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1 ZINC000012421322 568720856 /nfs/dbraw/zinc/72/08/56/568720856.db2.gz GLEHFWPAMFOXSU-UHFFFAOYSA-N 0 0 408.483 3.608 50 30 HHEARN Cc1ccc(S(=O)(=O)O[C@H](C)C[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003137001 568727591 /nfs/dbraw/zinc/72/75/91/568727591.db2.gz OAASSCSSQCHGPQ-CALCHBBNSA-N 0 0 412.529 3.581 50 30 HHEARN CCc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)CSCC#N)cc1 ZINC000242339340 568732774 /nfs/dbraw/zinc/73/27/74/568732774.db2.gz ZHAFSYJNIFZKKI-GOSISDBHSA-N 0 0 403.548 3.626 50 30 HHEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)on1 ZINC000002627440 568789596 /nfs/dbraw/zinc/78/95/96/568789596.db2.gz RLHJZIJSECGCEB-UHFFFAOYSA-N 0 0 413.503 3.633 50 30 HHEARN C=C(C)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000002642561 568794018 /nfs/dbraw/zinc/79/40/18/568794018.db2.gz RCOCDGJGRREDRW-UHFFFAOYSA-N 0 0 418.522 3.852 50 30 HHEARN C=CCNc1nc(Cl)nc(Nc2ccc(I)cc2C)n1 ZINC000002924938 568817153 /nfs/dbraw/zinc/81/71/53/568817153.db2.gz AHJGEKIBTRXSTF-UHFFFAOYSA-N 0 0 401.639 3.780 50 30 HHEARN COc1ccccc1C(=O)Nc1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 ZINC000005938411 568830685 /nfs/dbraw/zinc/83/06/85/568830685.db2.gz NYFUOKQPSUWIME-UHFFFAOYSA-N 0 0 407.470 3.669 50 30 HHEARN C[C@@H]1Cc2ccccc2N1C(=O)CC(C#N)(C#N)CC(=O)N1c2ccccc2C[C@@H]1C ZINC000012529469 568844022 /nfs/dbraw/zinc/84/40/22/568844022.db2.gz MWWAEOHWDCNAKS-HDICACEKSA-N 0 0 412.493 3.756 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1cccnc1)CCCC3 ZINC000012562811 568859009 /nfs/dbraw/zinc/85/90/09/568859009.db2.gz NBMQTESGNSINMW-UHFFFAOYSA-N 0 0 412.540 3.649 50 30 HHEARN N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000003216681 568862750 /nfs/dbraw/zinc/86/27/50/568862750.db2.gz WIGZPKQDGMTVNO-GOSISDBHSA-N 0 0 422.510 3.618 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4c(F)cccc4Cl)c(=O)n3n2)cc1 ZINC000003649308 568866189 /nfs/dbraw/zinc/86/61/89/568866189.db2.gz CTKTXCLJZRKGKZ-BOPFTXTBSA-N 0 0 413.861 3.723 50 30 HHEARN COc1cccc(OC)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000003247220 568867278 /nfs/dbraw/zinc/86/72/78/568867278.db2.gz GAKPVNYESXMMMV-UHFFFAOYSA-N 0 0 414.483 3.701 50 30 HHEARN CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C(N2CCOCC2)C1 ZINC000003251726 568867931 /nfs/dbraw/zinc/86/79/31/568867931.db2.gz USHUQGLOEKKQLA-UHFFFAOYSA-N 0 0 407.448 3.528 50 30 HHEARN N#Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1 ZINC000003310444 568878356 /nfs/dbraw/zinc/87/83/56/568878356.db2.gz ZVFHLIVQHHFZLH-UHFFFAOYSA-N 0 0 402.435 3.587 50 30 HHEARN N#CCCN(C(=O)CNc1ccc(I)cc1)c1ccccc1 ZINC000003340496 568883719 /nfs/dbraw/zinc/88/37/19/568883719.db2.gz OOOOWYXXYIALMK-UHFFFAOYSA-N 0 0 405.239 3.650 50 30 HHEARN N#Cc1c(NC(=O)CNc2ccc(I)cc2)sc2c1CCC2 ZINC000003377314 568891507 /nfs/dbraw/zinc/89/15/07/568891507.db2.gz DSHUXWQPKDJPGC-UHFFFAOYSA-N 0 0 423.279 3.764 50 30 HHEARN C=CCn1c(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1C1CCCCC1 ZINC000003443298 568904116 /nfs/dbraw/zinc/90/41/16/568904116.db2.gz GVTQFBZQQXTIOL-UHFFFAOYSA-N 0 0 422.532 3.975 50 30 HHEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3Cc4ccccc4C3)nc2c1=O ZINC000072469206 568920496 /nfs/dbraw/zinc/92/04/96/568920496.db2.gz LJRVMABGDYOBFP-UHFFFAOYSA-N 0 0 414.465 3.715 50 30 HHEARN Cc1ccc(C(=O)ON2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000001383898 568922171 /nfs/dbraw/zinc/92/21/71/568922171.db2.gz GJMWAFKGRXSBKU-BBITVKMKSA-N 0 0 409.441 3.959 50 30 HHEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1O ZINC000218079201 568925195 /nfs/dbraw/zinc/92/51/95/568925195.db2.gz FIFMSTSMMGCDSI-PADWCVLASA-N 0 0 415.401 3.853 50 30 biogenic HHEARN C#CCN(Cc1ccccc1Cl)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1 ZINC000058025367 568928229 /nfs/dbraw/zinc/92/82/29/568928229.db2.gz VRISWYJKGGUQMG-UHFFFAOYSA-N 0 0 411.864 3.620 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2cccnc2)cc1OC ZINC000046128367 568930894 /nfs/dbraw/zinc/93/08/94/568930894.db2.gz FKVLKKHDELUQEW-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC ZINC000001429626 568939877 /nfs/dbraw/zinc/93/98/77/568939877.db2.gz HZIUUBCXQAFSCC-MJGOQNOKSA-N 0 0 420.509 3.897 50 30 HHEARN CCOC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000012755708 568942839 /nfs/dbraw/zinc/94/28/39/568942839.db2.gz PBQDTKCKFVBHLL-OAQYLSRUSA-N 0 0 420.444 3.534 50 30 HHEARN Clc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000004179525 568949252 /nfs/dbraw/zinc/94/92/52/568949252.db2.gz LBPOUWBICNRLLD-HYARGMPZSA-N 0 0 409.881 3.551 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004183133 568949534 /nfs/dbraw/zinc/94/95/34/568949534.db2.gz ZNJDEPHJAADZPC-GOSISDBHSA-N 0 0 419.930 3.734 50 30 HHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1C ZINC000004302415 568960159 /nfs/dbraw/zinc/96/01/59/568960159.db2.gz HOWVURCHNARHFC-HXUWFJFHSA-N 0 0 406.511 3.885 50 30 HHEARN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1 ZINC000004677929 568963958 /nfs/dbraw/zinc/96/39/58/568963958.db2.gz OQVPUBXQIUYEOL-UHFFFAOYSA-N 0 0 419.554 3.572 50 30 HHEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)c1 ZINC000025963428 568967264 /nfs/dbraw/zinc/96/72/64/568967264.db2.gz ZNKBVZBHHUZMRI-UHFFFAOYSA-N 0 0 421.497 3.698 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1cccs1 ZINC000007990978 568976085 /nfs/dbraw/zinc/97/60/85/568976085.db2.gz DPCXIZSGNBCZHP-AWEZNQCLSA-N 0 0 403.529 3.894 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccc(F)c1 ZINC000008132271 568976683 /nfs/dbraw/zinc/97/66/83/568976683.db2.gz JOBGWLSZEFVKFU-INIZCTEOSA-N 0 0 413.474 3.748 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2 ZINC000008132285 568976728 /nfs/dbraw/zinc/97/67/28/568976728.db2.gz ZNHYASOLVWRFQJ-HNNXBMFYSA-N 0 0 401.463 3.582 50 30 HHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000012819199 568990936 /nfs/dbraw/zinc/99/09/36/568990936.db2.gz APNWEPBPNFQBGX-UHFFFAOYSA-N 0 0 412.298 3.716 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)o1 ZINC000001467564 568991704 /nfs/dbraw/zinc/99/17/04/568991704.db2.gz MRSBCQYVWDTQSW-OAQYLSRUSA-N 0 0 417.465 3.828 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000001467473 568991857 /nfs/dbraw/zinc/99/18/57/568991857.db2.gz JIDDYMROHACUJI-HXUWFJFHSA-N 0 0 403.438 3.519 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1C#N ZINC000008346208 568994907 /nfs/dbraw/zinc/99/49/07/568994907.db2.gz KVXPNVMTKBSVNW-PKOBYXMFSA-N 0 0 412.559 3.993 50 30 HHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccco1 ZINC000013693058 569000773 /nfs/dbraw/zinc/00/07/73/569000773.db2.gz BOTBOADVOLUSJC-UHFFFAOYSA-N 0 0 414.483 3.978 50 30 HHEARN C#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2)c1 ZINC000014249793 569002367 /nfs/dbraw/zinc/00/23/67/569002367.db2.gz AMMLHVUWJSESMY-QGZVFWFLSA-N 0 0 404.491 3.960 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc(O)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000016726667 569005365 /nfs/dbraw/zinc/00/53/65/569005365.db2.gz UNXAUERMXAITON-LJQANCHMSA-N 0 0 409.467 3.657 50 30 HHEARN C=C(C)Cn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccncc1 ZINC000016788596 569005493 /nfs/dbraw/zinc/00/54/93/569005493.db2.gz COJPQRIPVUCKGS-UHFFFAOYSA-N 0 0 409.515 3.964 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000001149727 569006406 /nfs/dbraw/zinc/00/64/06/569006406.db2.gz MLPXYMPXWYOWKV-CPNJWEJPSA-N 0 0 406.463 3.682 50 30 HHEARN Cc1cc(NC(=O)c2cc(Cl)ccc2OCC#CI)no1 ZINC000002506212 569007489 /nfs/dbraw/zinc/00/74/89/569007489.db2.gz IUKFVSRUSOHUQA-UHFFFAOYSA-N 0 0 416.602 3.663 50 30 HHEARN O=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@H]4C(=O)C=CC(=O)[C@H]4C3)C[C@@H]12 ZINC000257357415 569013332 /nfs/dbraw/zinc/01/33/32/569013332.db2.gz NXBLOLIOKMGRLM-COPRSSIGSA-N 0 0 400.474 3.932 50 30 HHEARN C=CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)NC1CC1 ZINC000017092554 569016984 /nfs/dbraw/zinc/01/69/84/569016984.db2.gz YGGYFXLDBAQDNN-UHFFFAOYSA-N 0 0 420.966 3.808 50 30 HHEARN CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc2s1 ZINC000015870443 569017221 /nfs/dbraw/zinc/01/72/21/569017221.db2.gz AXBQIFYEDDAQGJ-UHFFFAOYSA-N 0 0 400.485 3.707 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000012885286 569019509 /nfs/dbraw/zinc/01/95/09/569019509.db2.gz FOEMEWLMTLTYCW-LLVKDONJSA-N 0 0 424.787 3.762 50 30 HHEARN Cc1sc2ncn(C[C@@H](O)COc3ccc(C#N)cc3)c(=O)c2c1-c1ccccc1 ZINC000012899750 569020563 /nfs/dbraw/zinc/02/05/63/569020563.db2.gz UARIENRQLLSKRL-GOSISDBHSA-N 0 0 417.490 3.745 50 30 HHEARN N#Cc1cccc(COc2cccc(NC(=O)CSc3nnc4ccccn43)c2)c1 ZINC000053416492 569030642 /nfs/dbraw/zinc/03/06/42/569030642.db2.gz RCIPYDAIKACCIQ-UHFFFAOYSA-N 0 0 415.478 3.911 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccs2)c1 ZINC000006197073 569031387 /nfs/dbraw/zinc/03/13/87/569031387.db2.gz VBKRUCCETDOJQE-GOSISDBHSA-N 0 0 401.484 3.762 50 30 HHEARN CCNc1ncc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)c3cc(F)ccc3n2)cn1 ZINC000063885230 569033377 /nfs/dbraw/zinc/03/33/77/569033377.db2.gz JIEXUWGYSOUQRB-CQSZACIVSA-N 0 0 404.449 3.638 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 ZINC000012971612 569041283 /nfs/dbraw/zinc/04/12/83/569041283.db2.gz AWYAIEDEOJCLLU-QGZVFWFLSA-N 0 0 402.454 3.741 50 30 HHEARN N#Cc1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc2c1CCCC2 ZINC000035535131 569043556 /nfs/dbraw/zinc/04/35/56/569043556.db2.gz AJYOFQCOOHXYPX-UHFFFAOYSA-N 0 0 414.962 3.913 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCCc2cccs2)cc1 ZINC000102787774 569050300 /nfs/dbraw/zinc/05/03/00/569050300.db2.gz NVMCKBIRESVQID-DYTRJAOYSA-N 0 0 405.545 3.522 50 30 HHEARN O=C1C=CC(=O)[C@@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@H]4C(=O)C=CC(=O)[C@H]4C3)C[C@@H]12 ZINC000101082885 569051960 /nfs/dbraw/zinc/05/19/60/569051960.db2.gz NXBLOLIOKMGRLM-YSFYHYPLSA-N 0 0 400.474 3.932 50 30 HHEARN Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1NC(=O)c1ccco1 ZINC000006478272 569059263 /nfs/dbraw/zinc/05/92/63/569059263.db2.gz POOLTKFHAQXBPB-UHFFFAOYSA-N 0 0 403.394 3.508 50 30 HHEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCCC)cc3)nn2c1=O ZINC000004501416 569071368 /nfs/dbraw/zinc/07/13/68/569071368.db2.gz JGVOXXFQVLVNDL-HMMYKYKNSA-N 0 0 419.506 3.719 50 30 HHEARN COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@H]3c2ccc(C#N)cc2)cc1 ZINC000064799288 569096800 /nfs/dbraw/zinc/09/68/00/569096800.db2.gz KFPZOACETXOFIG-KRWDZBQOSA-N 0 0 424.503 3.935 50 30 HHEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)cc1 ZINC000006713333 569097145 /nfs/dbraw/zinc/09/71/45/569097145.db2.gz ZIBVWDMYYNSYQD-DAFNUICNSA-N 0 0 416.506 3.933 50 30 HHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccccc2C)c1C ZINC000064813549 569099993 /nfs/dbraw/zinc/09/99/93/569099993.db2.gz IWSLCFNMTMCNGM-UHFFFAOYSA-N 0 0 413.481 3.542 50 30 HHEARN CCC(=O)N1CCS[C@@]12c1cc(Cl)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167408 569103047 /nfs/dbraw/zinc/10/30/47/569103047.db2.gz CDRLPBWQBOGPHJ-OAQYLSRUSA-N 0 0 411.914 3.897 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C2C(=O)CCCC2=N3)cc1 ZINC000006732477 569103490 /nfs/dbraw/zinc/10/34/90/569103490.db2.gz IKCCWUMRHOEZQI-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2)C2C(=O)CCCC2=N3)cc1 ZINC000006732474 569103517 /nfs/dbraw/zinc/10/35/17/569103517.db2.gz BJICXESUKLSZRE-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)NC2CCCCC2)cc1 ZINC000064862233 569110460 /nfs/dbraw/zinc/11/04/60/569110460.db2.gz YQFRKXQNIVPJDP-UHFFFAOYSA-N 0 0 424.526 3.764 50 30 HHEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N(C)C)cc(C)c3C2=O)c(OC)c1OC ZINC000006755008 569111879 /nfs/dbraw/zinc/11/18/79/569111879.db2.gz ILDDNSNPCZVLHI-YVLHZVERSA-N 0 0 413.426 3.697 50 30 HHEARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000006831256 569147440 /nfs/dbraw/zinc/14/74/40/569147440.db2.gz IVXLYRZRJSUCRG-JXFKEZNVSA-N 0 0 417.490 3.712 50 30 HHEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc1 ZINC000065063429 569166981 /nfs/dbraw/zinc/16/69/81/569166981.db2.gz FISSMELMAXROOH-UHFFFAOYSA-N 0 0 423.494 3.899 50 30 HHEARN COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 ZINC000036408692 569175064 /nfs/dbraw/zinc/17/50/64/569175064.db2.gz GPBIZKHIOUUCBX-MRXNPFEDSA-N 0 0 424.570 3.514 50 30 HHEARN COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 ZINC000036408748 569175183 /nfs/dbraw/zinc/17/51/83/569175183.db2.gz RRBJMIIYIPKJLM-MRXNPFEDSA-N 0 0 424.570 3.514 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1 ZINC000006907606 569178561 /nfs/dbraw/zinc/17/85/61/569178561.db2.gz VXTYRHXGABWQSS-HNNXBMFYSA-N 0 0 407.499 3.848 50 30 HHEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccn2)c1 ZINC000006923212 569182616 /nfs/dbraw/zinc/18/26/16/569182616.db2.gz WWBSMYJGHIZYJH-UHFFFAOYSA-N 0 0 402.479 3.614 50 30 HHEARN C=CCNC(=O)[C@@H](C)Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 ZINC000007207339 569228513 /nfs/dbraw/zinc/22/85/13/569228513.db2.gz GEDVXMDWMDNWJL-JKSUJKDBSA-N 0 0 417.554 3.736 50 30 HHEARN C[C@@H]1CCC[C@H](C)[C@@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000252457312 569286609 /nfs/dbraw/zinc/28/66/09/569286609.db2.gz XUWNXMKBRPUPRC-PBFBIOBFSA-N 0 0 422.451 3.627 50 30 HHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1-c1ccccc1 ZINC000002211341 569307557 /nfs/dbraw/zinc/30/75/57/569307557.db2.gz MIKPWGHCRIONHN-MZJWZYIUSA-N 0 0 417.432 3.561 50 30 HHEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1 ZINC000002251136 569323948 /nfs/dbraw/zinc/32/39/48/569323948.db2.gz FBXNDKJVFYVRFS-LGJNPRDNSA-N 0 0 400.486 3.743 50 30 HHEARN CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000002254934 569326202 /nfs/dbraw/zinc/32/62/02/569326202.db2.gz BCDQEMWJUXFBNT-VULFUBBASA-N 0 0 416.485 3.675 50 30 HHEARN N#Cc1nc(COc2cccc(Br)c2)oc1NCCCn1ccnc1 ZINC000027583714 569375141 /nfs/dbraw/zinc/37/51/41/569375141.db2.gz IYISQOCQJSXGSB-UHFFFAOYSA-N 0 0 402.252 3.586 50 30 HHEARN COc1ccc(Br)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000000637595 569383792 /nfs/dbraw/zinc/38/37/92/569383792.db2.gz LDXSXNQPNDTONM-UHFFFAOYSA-N 0 0 422.242 3.778 50 30 HHEARN N#Cc1ccc(OCc2cccc(C(=O)N3NC(C(F)F)=C[C@]3(O)C(F)F)c2)cc1 ZINC000000652552 569383969 /nfs/dbraw/zinc/38/39/69/569383969.db2.gz MZHVMNOOSCACKA-FQEVSTJZSA-N 0 0 421.350 3.558 50 30 HHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002394616 569394273 /nfs/dbraw/zinc/39/42/73/569394273.db2.gz MQHPUAGRUMDTFM-VULFUBBASA-N 0 0 413.485 3.506 50 30 HHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1 ZINC000002403733 569395855 /nfs/dbraw/zinc/39/58/55/569395855.db2.gz UKJRMADIIIWRNS-ATVHPVEESA-N 0 0 412.492 3.503 50 30 HHEARN COC(=O)c1cc(Oc2nc3c(c(C#N)c2C#N)CCCCCC3)cc(C(=O)OC)c1 ZINC000225454629 569398119 /nfs/dbraw/zinc/39/81/19/569398119.db2.gz CQSQEUBCUTZTRL-UHFFFAOYSA-N 0 0 419.437 3.849 50 30 HHEARN N#Cc1cnc(SCC(=O)Nc2ccc(Br)c3ccccc23)nc1N ZINC000012859921 569404123 /nfs/dbraw/zinc/40/41/23/569404123.db2.gz UXPGRVHHJBWWGG-UHFFFAOYSA-N 0 0 414.288 3.577 50 30 HHEARN Cc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000013071392 569408554 /nfs/dbraw/zinc/40/85/54/569408554.db2.gz CFAUPOOINQUJLM-UHFFFAOYSA-N 0 0 410.543 3.706 50 30 HHEARN N#CC1(NC(=O)Cc2cc3c(cc2Br)OCCO3)CCCCCCC1 ZINC000079071748 569426819 /nfs/dbraw/zinc/42/68/19/569426819.db2.gz OMQWUCKHEKXPRC-UHFFFAOYSA-N 0 0 407.308 3.886 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)cc2)cc1OC ZINC000045939548 571040549 /nfs/dbraw/zinc/04/05/49/571040549.db2.gz UQQDKHPVRRFURT-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OC ZINC000008583956 571082683 /nfs/dbraw/zinc/08/26/83/571082683.db2.gz IKZNNLUFGNREGF-HXUWFJFHSA-N 0 0 405.450 3.835 50 30 HHEARN COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(C#N)c3)cc2)cc1 ZINC000008706790 571103913 /nfs/dbraw/zinc/10/39/13/571103913.db2.gz SOANOGNGEJMJHN-UHFFFAOYSA-N 0 0 400.438 3.870 50 30 HHEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000040059507 571146324 /nfs/dbraw/zinc/14/63/24/571146324.db2.gz RDIMVISBHDNBKC-CQSZACIVSA-N 0 0 414.845 3.577 50 30 HHEARN Cc1ccc(NC(=O)CS[C@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1 ZINC000040089608 571159695 /nfs/dbraw/zinc/15/96/95/571159695.db2.gz YAFSKZJCZOFORJ-NVXWUHKLSA-N 0 0 406.511 3.818 50 30 HHEARN C=CCN1c2ccc(NC(=O)COc3cccc(OC)c3)cc2OCC(C)(C)C1=O ZINC000008958819 571181816 /nfs/dbraw/zinc/18/18/16/571181816.db2.gz ANRJQJMIMNYJOH-UHFFFAOYSA-N 0 0 410.470 3.650 50 30 HHEARN C=CCN1c2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2OCC(C)(C)C1=O ZINC000008959608 571183064 /nfs/dbraw/zinc/18/30/64/571183064.db2.gz WQJXYXVAURBLEZ-UHFFFAOYSA-N 0 0 424.497 3.823 50 30 HHEARN Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009057533 571216816 /nfs/dbraw/zinc/21/68/16/571216816.db2.gz JRGRZUDIEJDCHB-UHFFFAOYSA-N 0 0 423.567 3.949 50 30 HHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(C3CC3)n2C)c1C#N ZINC000009111767 571223275 /nfs/dbraw/zinc/22/32/75/571223275.db2.gz AQQIUVIMEKYFMJ-UHFFFAOYSA-N 0 0 424.505 3.842 50 30 HHEARN N#CCOc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000009476925 571261692 /nfs/dbraw/zinc/26/16/92/571261692.db2.gz TZXNYWXRXTVUBC-IDUWFGFVSA-N 0 0 414.211 3.834 50 30 HHEARN CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000010253060 571298414 /nfs/dbraw/zinc/29/84/14/571298414.db2.gz IWUNBFPCLOCOTN-UHFFFAOYSA-N 0 0 411.508 3.657 50 30 HHEARN CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000010253092 571298420 /nfs/dbraw/zinc/29/84/20/571298420.db2.gz COPGQDZLQSJINW-ZDUSSCGKSA-N 0 0 402.541 3.719 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1ccccc1F ZINC000002633450 960472619 /nfs/dbraw/zinc/47/26/19/960472619.db2.gz QGMGEGYVDWIUTN-ZHACJKMWSA-N 0 0 409.442 3.939 50 30 HHEARN COc1ccc(-n2nnnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000003221682 960478506 /nfs/dbraw/zinc/47/85/06/960478506.db2.gz DMADXLHOGIYITE-DEDYPNTBSA-N 0 0 421.526 3.644 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c1 ZINC000003279233 960481554 /nfs/dbraw/zinc/48/15/54/960481554.db2.gz SFHGUIFTXLHPBA-CMDGGOBGSA-N 0 0 414.465 3.750 50 30 HHEARN Cc1c(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)c(=O)n(-c2ccccc2)n1C ZINC000012907202 962346325 /nfs/dbraw/zinc/34/63/25/962346325.db2.gz HFDWTTPFWHABDB-BUHFOSPRSA-N 0 0 401.466 3.507 50 30 HHEARN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)NCCc2ccccc2)S1 ZINC000012995507 962358778 /nfs/dbraw/zinc/35/87/78/962358778.db2.gz WROODXGDKZQJQR-IBGZPJMESA-N 0 0 409.555 3.780 50 30 HHEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3sccc3Cl)CC2)C1=O ZINC000014887406 962599048 /nfs/dbraw/zinc/59/90/48/962599048.db2.gz JZTXEZBLYNORNM-LJQANCHMSA-N 0 0 409.939 3.530 50 30 HHEARN COc1ccc(/C=C2/CN(CC#N)C/C(=C/c3ccc(OC)c(F)c3)C2=O)cc1F ZINC000097165073 969098623 /nfs/dbraw/zinc/09/86/23/969098623.db2.gz OOIBJCDWDYHIBZ-XFQWXJFMSA-N 0 0 410.420 3.857 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 ZINC000103298559 969200204 /nfs/dbraw/zinc/20/02/04/969200204.db2.gz CMQOMMHTOXNBTL-DAFNUICNSA-N 0 0 424.526 3.552 50 30 HHEARN Cn1c(=O)oc2cc(/C=C3/CCOc4cc(Br)ccc4C3=O)ccc21 ZINC000253432640 970561177 /nfs/dbraw/zinc/56/11/77/970561177.db2.gz MCLDZDXXCBUQLG-WQLSENKSSA-N 0 0 400.228 3.943 50 30 HHEARN COCCN=c1scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1 ZINC000254303074 970569711 /nfs/dbraw/zinc/56/97/11/970569711.db2.gz DKKDUOKRHCDXTN-UHFFFAOYSA-N 0 0 419.453 3.953 50 30 HHEARN Cc1ccccc1C=NOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000254438496 970572071 /nfs/dbraw/zinc/57/20/71/970572071.db2.gz WNCVTVGFTPHKGE-UHFFFAOYSA-N 0 0 420.918 3.626 50 30 HHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccs1 ZINC000254483714 970573185 /nfs/dbraw/zinc/57/31/85/970573185.db2.gz PLTWASKIKUZRLK-UHFFFAOYSA-N 0 0 417.494 3.514 50 30 HHEARN CC1CCC2(CC1)NC(=O)N(N=CC1=Cc3cc(Br)ccc3OC1)C2=O ZINC000254519562 970573973 /nfs/dbraw/zinc/57/39/73/970573973.db2.gz BUPBAAPYXLMFPZ-UHFFFAOYSA-N 0 0 418.291 3.711 50 30 HHEARN CC(=O)OCCC1S/C(=N/N=Cc2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000254625020 970576762 /nfs/dbraw/zinc/57/67/62/970576762.db2.gz WGYDORQHYKEMHZ-LJQANCHMSA-N 0 0 420.494 3.710 50 30 HHEARN CC(=O)N=C1C=CC2=S=C(/C=C/C=C/C=C/N(C)c3ccccc3)N(CCO)C2=C1 ZINC000334157239 972768546 /nfs/dbraw/zinc/76/85/46/972768546.db2.gz HHZCODWNTFBDNJ-VSUOIYEUSA-N 0 0 419.550 3.534 50 30 HHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)C1 ZINC000004325668 132275451 /nfs/dbraw/zinc/27/54/51/132275451.db2.gz WWWHUAIJESDEEB-OXJNMPFZSA-N 0 0 406.511 3.905 50 30 HHEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000011342919 132348068 /nfs/dbraw/zinc/34/80/68/132348068.db2.gz FBQCPZZBHRVUQG-AWEZNQCLSA-N 0 0 419.403 3.820 50 30 HHEARN N#Cc1ccc(N2CCC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)nc1 ZINC000014374484 132460293 /nfs/dbraw/zinc/46/02/93/132460293.db2.gz DXBQDDLDQCKDAE-UHFFFAOYSA-N 0 0 402.420 3.547 50 30 HHEARN Cc1cc(N2CCN([C@H]3N=CC(C)(C)S3)CC2)n2c3ccccc3nc2c1C#N ZINC000019323816 132466917 /nfs/dbraw/zinc/46/69/17/132466917.db2.gz XPQPMKGZWMWGQB-OAQYLSRUSA-N 0 0 404.543 3.669 50 30 HHEARN C#CC(CC)(CC)NC(=O)COC(=O)/C=C\c1ccc(OCCC)c(OCC)c1 ZINC000096892681 518239337 /nfs/dbraw/zinc/23/93/37/518239337.db2.gz UUKHLAZTGUWWCU-OWBHPGMISA-N 0 0 401.503 3.739 50 30 HHEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C ZINC000036018453 518739115 /nfs/dbraw/zinc/73/91/15/518739115.db2.gz IGCOVBUYXIQHHX-HNNXBMFYSA-N 0 0 416.905 3.982 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000036435380 518789642 /nfs/dbraw/zinc/78/96/42/518789642.db2.gz GCNOHUKLUFKGIF-UHFFFAOYSA-N 0 0 422.547 3.503 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C ZINC000022967485 518790261 /nfs/dbraw/zinc/79/02/61/518790261.db2.gz FJNJHUWBFCMNOK-UHFFFAOYSA-N 0 0 409.437 3.579 50 30 HHEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(C)=O)c1 ZINC000022143863 518811836 /nfs/dbraw/zinc/81/18/36/518811836.db2.gz SYXRCCZUSLCWMF-HNNXBMFYSA-N 0 0 421.902 3.856 50 30 HHEARN C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1cccc(Br)c1 ZINC000033446142 518880137 /nfs/dbraw/zinc/88/01/37/518880137.db2.gz GWKWKXHALQFPIK-LDADJPATSA-N 0 0 415.287 3.531 50 30 HHEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1Br ZINC000031710779 518939071 /nfs/dbraw/zinc/93/90/71/518939071.db2.gz IHRNHPDFGDNMIM-GFCCVEGCSA-N 0 0 421.266 3.910 50 30 HHEARN C=CCOC(=O)c1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)ccc1Cl ZINC000027519926 518978023 /nfs/dbraw/zinc/97/80/23/518978023.db2.gz GFGZLIYKFSAOJR-UHFFFAOYSA-N 0 0 416.842 3.697 50 30 HHEARN CC(C)(C)c1cc(N2CCN(CC#N)CC2)n2ncc(-c3ccccc3Cl)c2n1 ZINC000020548315 519001414 /nfs/dbraw/zinc/00/14/14/519001414.db2.gz QCOXHRFZDVPSSX-UHFFFAOYSA-N 0 0 408.937 3.993 50 30 HHEARN C=CCn1c(SCC(=O)N2CCC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000031631108 519200663 /nfs/dbraw/zinc/20/06/63/519200663.db2.gz LHDOGIAMBAFRHF-UHFFFAOYSA-N 0 0 411.552 3.944 50 30 HHEARN C=CCn1c(S[C@@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCCCC3 ZINC000010989401 519253280 /nfs/dbraw/zinc/25/32/80/519253280.db2.gz GJGWLXLGIGGTFS-OAHLLOKOSA-N 0 0 403.573 3.674 50 30 HHEARN C=CCn1cnc2c1c(=O)n([C@@H](C)c1ccccc1)c(=O)n2-c1cccc(Cl)c1 ZINC000034692904 519284501 /nfs/dbraw/zinc/28/45/01/519284501.db2.gz MQMKXKVSGFZMSR-HNNXBMFYSA-N 0 0 406.873 3.798 50 30 HHEARN CC(C)c1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C ZINC000045014123 519831386 /nfs/dbraw/zinc/83/13/86/519831386.db2.gz FRUSJAVKSOFESY-UHFFFAOYSA-N 0 0 407.562 3.981 50 30 HHEARN CCNc1ncc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)c3cc(F)ccc3n2)cn1 ZINC000063885232 520362139 /nfs/dbraw/zinc/36/21/39/520362139.db2.gz JIEXUWGYSOUQRB-AWEZNQCLSA-N 0 0 404.449 3.638 50 30 HHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770427 520822968 /nfs/dbraw/zinc/82/29/68/520822968.db2.gz AQOKXQBSCRJRNZ-UWJYYQICSA-N 0 0 411.498 3.718 50 30 biogenic HHEARN CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419577 520902195 /nfs/dbraw/zinc/90/21/95/520902195.db2.gz RURSJFPPBULSRU-MYLWSRITSA-N 0 0 424.588 3.513 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(CC)cc1 ZINC000014943964 521089685 /nfs/dbraw/zinc/08/96/85/521089685.db2.gz VRPNFHHVMIRFPQ-YVHKJVDXSA-N 0 0 407.466 3.636 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000020806659 521264690 /nfs/dbraw/zinc/26/46/90/521264690.db2.gz WULQAXHSNKFAJB-LAUBAEHRSA-N 0 0 419.477 3.943 50 30 HHEARN COc1cc(/C=C2\C(C)=NN(CCC#N)C2=O)c(Br)cc1OC(C)C ZINC000033623030 521962810 /nfs/dbraw/zinc/96/28/10/521962810.db2.gz DLBCMGFGAQFGBD-RIYZIHGNSA-N 0 0 406.280 3.760 50 30 HHEARN COc1cc(Br)c(/C=C\C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC ZINC000050647674 522022525 /nfs/dbraw/zinc/02/25/25/522022525.db2.gz BLZTTZBMFXAJCV-XQRVVYSFSA-N 0 0 403.232 3.532 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1ccc(F)cc1 ZINC000001032629 522878331 /nfs/dbraw/zinc/87/83/31/522878331.db2.gz MIZRZZNYHBFBOS-IBGZPJMESA-N 0 0 409.461 3.993 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000019315010 522881029 /nfs/dbraw/zinc/88/10/29/522881029.db2.gz OVUKHWPTWVSJPQ-KRWDZBQOSA-N 0 0 406.276 3.599 50 30 HHEARN COc1cc2ccccc2cc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036384380 523061383 /nfs/dbraw/zinc/06/13/83/523061383.db2.gz UPAMCQKZEVWNJH-UHFFFAOYSA-N 0 0 423.494 3.571 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4OC)CC3=O)n2)cc1OC ZINC000009423560 523161871 /nfs/dbraw/zinc/16/18/71/523161871.db2.gz MDKXUCVLUBOGMK-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN COC(=O)Cc1csc(NC(=O)CN2CCC(c3c[nH]c4ccccc43)CC2)n1 ZINC000032804027 523377370 /nfs/dbraw/zinc/37/73/70/523377370.db2.gz KOALWZGIZWCYMG-UHFFFAOYSA-N 0 0 412.515 3.808 50 30 HHEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2)c1C ZINC000032971566 523638376 /nfs/dbraw/zinc/63/83/76/523638376.db2.gz BWBTWWZGTUGBIS-UHFFFAOYSA-N 0 0 418.545 3.984 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 ZINC000040134691 523786174 /nfs/dbraw/zinc/78/61/74/523786174.db2.gz CMQOMMHTOXNBTL-NJNXFGOHSA-N 0 0 424.526 3.552 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000006786230 523797107 /nfs/dbraw/zinc/79/71/07/523797107.db2.gz LXZJVTQHLRXFOU-QGZVFWFLSA-N 0 0 416.271 3.674 50 30 HHEARN Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 ZINC000013069325 524204039 /nfs/dbraw/zinc/20/40/39/524204039.db2.gz WZPBEBSMGAVEQG-NIZGNDASSA-N 0 0 420.509 3.537 50 30 HHEARN Cc1cc(N2CCN(C3=NCC(C)(C)S3)CC2)n2c3ccccc3nc2c1C#N ZINC000000845519 525077147 /nfs/dbraw/zinc/07/71/47/525077147.db2.gz VPVZDQJMBYJICQ-UHFFFAOYSA-N 0 0 404.543 3.671 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)cc1OC ZINC000000950975 525226896 /nfs/dbraw/zinc/22/68/96/525226896.db2.gz AWHDIXOKUPRQAS-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN Cc1ccc(S(=O)(=O)OC[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 ZINC000034239276 525623943 /nfs/dbraw/zinc/62/39/43/525623943.db2.gz RQWPOWPOCHOWOX-SFHVURJKSA-N 0 0 405.516 3.836 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)o1 ZINC000013131067 525790271 /nfs/dbraw/zinc/79/02/71/525790271.db2.gz LCROQSJMLFHUPT-CRAIPNDOSA-N 0 0 401.846 3.999 50 30 HHEARN Cc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1I ZINC000000705152 525968997 /nfs/dbraw/zinc/96/89/97/525968997.db2.gz GCQUCPXHPCZVOZ-REZTVBANSA-N 0 0 410.167 3.987 50 30 HHEARN N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 ZINC000008755372 526442104 /nfs/dbraw/zinc/44/21/04/526442104.db2.gz XVXNCUOMVPVTFM-UHFFFAOYSA-N 0 0 414.469 3.776 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2o1)c1cccc(Cl)c1 ZINC000014897523 526449359 /nfs/dbraw/zinc/44/93/59/526449359.db2.gz SNARPPXBTZIIRV-MDZDMXLPSA-N 0 0 409.829 3.984 50 30 HHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3F)on2)CC1 ZINC000040087405 526496161 /nfs/dbraw/zinc/49/61/61/526496161.db2.gz VORLDASCFHZHEH-FQEVSTJZSA-N 0 0 408.408 3.642 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c1-c1ccccc1 ZINC000019851562 526528070 /nfs/dbraw/zinc/52/80/70/526528070.db2.gz WFNBFDWBSLQORL-UHFFFAOYSA-N 0 0 403.442 3.944 50 30 HHEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 ZINC000032829725 526577368 /nfs/dbraw/zinc/57/73/68/526577368.db2.gz RDHSJIQLFFHXGD-UHFFFAOYSA-N 0 0 405.483 3.912 50 30 HHEARN N#Cc1ccc(CN2CCCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000045014012 526611357 /nfs/dbraw/zinc/61/13/57/526611357.db2.gz QGQUHPKHNRBMFI-UHFFFAOYSA-N 0 0 417.431 3.690 50 30 HHEARN N#Cc1ccc(S(=O)(=O)NCCSCc2ccc(Br)s2)cc1 ZINC000020002618 526682305 /nfs/dbraw/zinc/68/23/05/526682305.db2.gz DFRVZYQPUYNAMB-UHFFFAOYSA-N 0 0 417.375 3.594 50 30 HHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001144282 526824076 /nfs/dbraw/zinc/82/40/76/526824076.db2.gz MZXLFZJBHXPQSF-IBGZPJMESA-N 0 0 404.378 3.966 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102859861 526955418 /nfs/dbraw/zinc/95/54/18/526955418.db2.gz FDCYQNKGAQGSRZ-GHNGSUTGSA-N 0 0 421.434 3.673 50 30 HHEARN Cc1nc(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)sc1CC(N)=O ZINC000036029762 527023255 /nfs/dbraw/zinc/02/32/55/527023255.db2.gz KHNUOCOLAMJSRQ-CCOVPTLTSA-N 0 0 415.584 3.841 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2cccnc2)/C1=C\c1cccc2[nH]ccc21 ZINC000009422184 527135704 /nfs/dbraw/zinc/13/57/04/527135704.db2.gz YUNUVDIAGXZCMJ-BKUYFWCQSA-N 0 0 415.474 3.991 50 30 HHEARN O=C(/C=C/c1ccc2ccccc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000024758754 527621716 /nfs/dbraw/zinc/62/17/16/527621716.db2.gz JXBSZGRDSWELGZ-WUXMJOGZSA-N 0 0 407.491 3.757 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)cc1)Nc1cccc(F)c1 ZINC000032973747 527622755 /nfs/dbraw/zinc/62/27/55/527622755.db2.gz IPMCRCULMRUEPC-UHFFFAOYSA-N 0 0 411.456 3.756 50 30 HHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1cccc(C)c1 ZINC000032972287 527629112 /nfs/dbraw/zinc/62/91/12/527629112.db2.gz BFVWUODBJPWWBZ-UHFFFAOYSA-N 0 0 418.545 3.809 50 30 HHEARN CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000000852327 557101322 /nfs/dbraw/zinc/10/13/22/557101322.db2.gz MRHJMYCGUKWPEE-SFHVURJKSA-N 0 0 400.272 3.976 50 30 HHEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1ccccc1I ZINC000001041946 557153729 /nfs/dbraw/zinc/15/37/29/557153729.db2.gz HLXABQPVOXBDIR-LBPRGKRZSA-N 0 0 401.207 3.668 50 30 HHEARN O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N=C(NN=Cc2ccco2)S1 ZINC000001107332 557180737 /nfs/dbraw/zinc/18/07/37/557180737.db2.gz WZYNWVLMUUPGDS-KMDAILJESA-N 0 0 411.270 3.537 50 30 HHEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2O)cc1 ZINC000001186907 557234739 /nfs/dbraw/zinc/23/47/39/557234739.db2.gz SDWCWTZCSDSWKE-YBFXNURJSA-N 0 0 411.321 3.765 50 30 HHEARN Cc1ccc(S(=O)(=O)OCCCCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001678516 557280184 /nfs/dbraw/zinc/28/01/84/557280184.db2.gz GMMNFKKJUMYAPM-UHFFFAOYSA-N 0 0 412.529 3.585 50 30 HHEARN CCOC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002432673 557347023 /nfs/dbraw/zinc/34/70/23/557347023.db2.gz VQQCNPYHRAVRAY-FQEVSTJZSA-N 0 0 424.419 3.719 50 30 HHEARN CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000002869478 557414385 /nfs/dbraw/zinc/41/43/85/557414385.db2.gz VEJOLKHBIWOGES-LJQANCHMSA-N 0 0 400.441 3.632 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1 ZINC000004282816 557535969 /nfs/dbraw/zinc/53/59/69/557535969.db2.gz SCEHATOPIJDFCO-HZHRSRAPSA-N 0 0 408.479 3.835 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000004312627 557539564 /nfs/dbraw/zinc/53/95/64/557539564.db2.gz XAENKYRFLRGFBO-NRFANRHFSA-N 0 0 400.434 3.869 50 30 HHEARN N=C(NOC(=O)c1cncc(C#Cc2ccccc2)c1)c1cccc(C(F)(F)F)c1 ZINC000004363106 557546973 /nfs/dbraw/zinc/54/69/73/557546973.db2.gz WXXJHSWZCQLVDR-UHFFFAOYSA-N 0 0 409.367 3.978 50 30 HHEARN O=C1N/C(=N/N=C/c2ccccc2O)S/C1=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000004372802 557547981 /nfs/dbraw/zinc/54/79/81/557547981.db2.gz IUOKZOPJVHDPEV-VPEARVDLSA-N 0 0 402.819 3.548 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1OC ZINC000004435849 557555057 /nfs/dbraw/zinc/55/50/57/557555057.db2.gz AKJYLAOIZQAJAQ-OPAMFIHVSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000004435996 557555087 /nfs/dbraw/zinc/55/50/87/557555087.db2.gz UKBHODFBVKNRRY-RNODOKPDSA-N 0 0 408.483 3.773 50 30 HHEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(C)C)cc1 ZINC000004520066 557563014 /nfs/dbraw/zinc/56/30/14/557563014.db2.gz YVQYNBIHTOTTKX-SFHVURJKSA-N 0 0 413.477 3.845 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC ZINC000004699901 557583431 /nfs/dbraw/zinc/58/34/31/557583431.db2.gz YPVARQFDSUKSCS-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1OC ZINC000004986671 557620857 /nfs/dbraw/zinc/62/08/57/557620857.db2.gz SCSVAMRECPYAAV-RDJZCZTQSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC ZINC000004987505 557621675 /nfs/dbraw/zinc/62/16/75/557621675.db2.gz CEOIAMAPUQKKOV-DOTOQJQBSA-N 0 0 407.466 3.717 50 30 HHEARN N=C(NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000005065492 557633565 /nfs/dbraw/zinc/63/35/65/557633565.db2.gz CFBPEOLXZNYMGV-UHFFFAOYSA-N 0 0 412.229 3.924 50 30 HHEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000005094357 557635111 /nfs/dbraw/zinc/63/51/11/557635111.db2.gz OFWFDDYGUPPEAZ-QFIPXVFZSA-N 0 0 419.481 3.705 50 30 HHEARN Cc1nc(NC(=S)NC(=O)C(C)(C)C)sc1C(=O)C=Cc1ccccc1O ZINC000005678651 557668626 /nfs/dbraw/zinc/66/86/26/557668626.db2.gz WPNSGISQRLXDTJ-MDZDMXLPSA-N 0 0 403.529 3.912 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000005814197 557676074 /nfs/dbraw/zinc/67/60/74/557676074.db2.gz NPCULPNZQCNGDE-LJQANCHMSA-N 0 0 405.841 3.909 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Cl)c(OC)c1OC ZINC000006005787 557683918 /nfs/dbraw/zinc/68/39/18/557683918.db2.gz MJAWOLUXRSVLCW-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006458867 557703473 /nfs/dbraw/zinc/70/34/73/557703473.db2.gz CEEGJYXWMZBNMV-IBGZPJMESA-N 0 0 422.393 3.566 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1 ZINC000006498959 557705717 /nfs/dbraw/zinc/70/57/17/557705717.db2.gz RFTOSAVDHWFTGS-OAQYLSRUSA-N 0 0 424.497 3.731 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000002699589 557741646 /nfs/dbraw/zinc/74/16/46/557741646.db2.gz MOTVMDFHMMVJRP-WGGXDPCSSA-N 0 0 408.888 3.780 50 30 HHEARN CCCCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000002716141 557750046 /nfs/dbraw/zinc/75/00/46/557750046.db2.gz LPDGREILBAHSFW-GOSISDBHSA-N 0 0 417.598 3.559 50 30 HHEARN C=CCNC(=O)CSc1nc(C(F)(F)F)cc(-c2cn(CC)nc2C)c1C#N ZINC000002730621 557754003 /nfs/dbraw/zinc/75/40/03/557754003.db2.gz BTWMAGRSXYPSPA-UHFFFAOYSA-N 0 0 409.437 3.558 50 30 HHEARN C=CCNC(=O)CSc1nnc(-c2cc(Br)c(CC)s2)n1CC ZINC000002791409 557764254 /nfs/dbraw/zinc/76/42/54/557764254.db2.gz DNNQCYFCYCIRCO-UHFFFAOYSA-N 0 0 415.382 3.746 50 30 HHEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl ZINC000002791703 557764315 /nfs/dbraw/zinc/76/43/15/557764315.db2.gz YFDXWYRKSABDSH-DNTJNYDQSA-N 0 0 419.850 3.972 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009088139 557822610 /nfs/dbraw/zinc/82/26/10/557822610.db2.gz NXDJIBMSTDYRBG-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000009186730 557825687 /nfs/dbraw/zinc/82/56/87/557825687.db2.gz ZJPHJPUIOINLPZ-SFHVURJKSA-N 0 0 421.478 3.946 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019761812 558276856 /nfs/dbraw/zinc/27/68/56/558276856.db2.gz JQVMNUCDGRLAOS-IBGZPJMESA-N 0 0 416.499 3.859 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1 ZINC000020109782 558334989 /nfs/dbraw/zinc/33/49/89/558334989.db2.gz PGEQXBVYWKTQPQ-HJPURHCSSA-N 0 0 419.477 3.935 50 30 HHEARN N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)cc1 ZINC000012429179 558404244 /nfs/dbraw/zinc/40/42/44/558404244.db2.gz KNZQFOGQKWXLIT-UHFFFAOYSA-N 0 0 424.309 3.752 50 30 HHEARN C=CCN1C2=C(C(=O)N(C3CC3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000004346869 558427765 /nfs/dbraw/zinc/42/77/65/558427765.db2.gz DEORIISCJSGVQD-QHCPKHFHSA-N 0 0 415.493 3.777 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)c1 ZINC000013119690 558517049 /nfs/dbraw/zinc/51/70/49/558517049.db2.gz UNOPOWALCNACJU-FQEVSTJZSA-N 0 0 404.422 3.852 50 30 HHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)c1 ZINC000013124818 558518249 /nfs/dbraw/zinc/51/82/49/558518249.db2.gz AWFGJJDNTSNRDJ-NRFANRHFSA-N 0 0 416.481 3.564 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1 ZINC000013161821 558524568 /nfs/dbraw/zinc/52/45/68/558524568.db2.gz YBPSSZMIXVLQMG-OAQYLSRUSA-N 0 0 424.497 3.875 50 30 HHEARN CN(C)c1nc(N=NCc2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1 ZINC000004474092 558599267 /nfs/dbraw/zinc/59/92/67/558599267.db2.gz IJHKUTVJYYIJQT-UFFVCSGVSA-N 0 0 401.833 3.625 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000004492908 558609938 /nfs/dbraw/zinc/60/99/38/558609938.db2.gz JVXMTFNSGDWCCD-UHFFFAOYSA-N 0 0 411.527 3.691 50 30 HHEARN N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2 ZINC000004496169 558614917 /nfs/dbraw/zinc/61/49/17/558614917.db2.gz ZPOPSDCQPUVVRW-UHFFFAOYSA-N 0 0 408.932 3.954 50 30 HHEARN CCCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000004518233 558641804 /nfs/dbraw/zinc/64/18/04/558641804.db2.gz ZEEZVAYGTLFYBW-UHFFFAOYSA-N 0 0 415.475 3.603 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1(c2ccccc2)CCCC1 ZINC000014252125 558650334 /nfs/dbraw/zinc/65/03/34/558650334.db2.gz IEECDLMHXUJPRO-UHFFFAOYSA-N 0 0 411.527 3.608 50 30 HHEARN C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C)cc1OC ZINC000004575843 558752275 /nfs/dbraw/zinc/75/22/75/558752275.db2.gz QRCZXNQSUWPNAX-ZHZULCJRSA-N 0 0 418.449 3.690 50 30 HHEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1C[C@@H](C)O[C@H](C)C1 ZINC000015923439 558762175 /nfs/dbraw/zinc/76/21/75/558762175.db2.gz NSVYTCSEUPIKSB-NXEZZACHSA-N 0 0 411.289 3.521 50 30 HHEARN N#CCOc1ccccc1C1=NO[C@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)c1ccccc1 ZINC000015971993 558764566 /nfs/dbraw/zinc/76/45/66/558764566.db2.gz PQYTZKZEVIYKPE-OFVILXPXSA-N 0 0 423.428 3.670 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1C ZINC000017057804 558813361 /nfs/dbraw/zinc/81/33/61/558813361.db2.gz WAVDQVNUBQNHJC-OAQYLSRUSA-N 0 0 415.449 3.572 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000018024576 558829609 /nfs/dbraw/zinc/82/96/09/558829609.db2.gz ZBGBOIPALGNTRI-OAQYLSRUSA-N 0 0 400.434 3.869 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C ZINC000018193174 558833129 /nfs/dbraw/zinc/83/31/29/558833129.db2.gz MEJWVVKXXVJXRZ-NRFANRHFSA-N 0 0 415.449 3.572 50 30 HHEARN O=C1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1Cc1ccccc1 ZINC000013550306 558843313 /nfs/dbraw/zinc/84/33/13/558843313.db2.gz DHGRWSUBVNEDJU-BSYVCWPDSA-N 0 0 417.381 3.866 50 30 HHEARN N#Cc1c(=O)n2c(nc1-c1ccco1)SCN(c1ccc(Br)cc1)C2 ZINC000013692254 558855037 /nfs/dbraw/zinc/85/50/37/558855037.db2.gz BCNJMSOYPQZXRW-UHFFFAOYSA-N 0 0 415.272 3.665 50 30 HHEARN COc1ccc(N2CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C2)cc1 ZINC000013730501 558860823 /nfs/dbraw/zinc/86/08/23/558860823.db2.gz ALNIJJRNWSATBZ-UHFFFAOYSA-N 0 0 410.886 3.971 50 30 HHEARN O=C(Nc1ccc([N+](=O)[O-])cc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097950474 558863299 /nfs/dbraw/zinc/86/32/99/558863299.db2.gz AWFOVDAQJXFZAN-NSHDSACASA-N 0 0 412.164 3.728 50 30 HHEARN CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000004679612 558890916 /nfs/dbraw/zinc/89/09/16/558890916.db2.gz OZVVQJGKEYEVAB-QLHXNQQISA-N 0 0 412.467 3.811 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000004722081 558925538 /nfs/dbraw/zinc/92/55/38/558925538.db2.gz ZJFCSDACVVLBTD-YLJYHZDGSA-N 0 0 420.509 3.897 50 30 HHEARN N#CCCN(C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000097981905 559003831 /nfs/dbraw/zinc/00/38/31/559003831.db2.gz RMNDMPUVSURMFG-UHFFFAOYSA-N 0 0 414.912 3.544 50 30 HHEARN C=CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1 ZINC000011263837 559017749 /nfs/dbraw/zinc/01/77/49/559017749.db2.gz HLPFYAHTAKWJGA-UHFFFAOYSA-N 0 0 424.505 3.672 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1F ZINC000004736450 559035825 /nfs/dbraw/zinc/03/58/25/559035825.db2.gz HVVPOSKTDAYXPO-SNVBAGLBSA-N 0 0 404.496 3.549 50 30 HHEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl ZINC000004738147 559041424 /nfs/dbraw/zinc/04/14/24/559041424.db2.gz WBERGDHXYPIDMR-CIAFOILYSA-N 0 0 406.321 3.825 50 30 HHEARN COc1ccc(CCNC(=NC(=O)c2ccc(F)cc2)OCC(C)C)cc1OC ZINC000004764511 559054646 /nfs/dbraw/zinc/05/46/46/559054646.db2.gz BNEYJELISFZBEL-UHFFFAOYSA-N 0 0 402.466 3.844 50 30 HHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O ZINC000097976949 559125495 /nfs/dbraw/zinc/12/54/95/559125495.db2.gz XAVMBLRGYQPRLW-UHFFFAOYSA-N 0 0 409.534 3.799 50 30 HHEARN CCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 ZINC000100726297 559138534 /nfs/dbraw/zinc/13/85/34/559138534.db2.gz ICBLXYYBKTUEED-UHFFFAOYSA-N 0 0 414.575 3.935 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccncc1 ZINC000014068990 559148619 /nfs/dbraw/zinc/14/86/19/559148619.db2.gz CAODIHXFVHCUFB-MRXNPFEDSA-N 0 0 405.527 3.986 50 30 HHEARN N#Cc1ccc(-c2ccc(OCC(=O)NCCc3ccc4c(c3)OCCO4)cc2)cc1 ZINC000014220162 559157297 /nfs/dbraw/zinc/15/72/97/559157297.db2.gz YNVUMMWQXPMIMA-UHFFFAOYSA-N 0 0 414.461 3.734 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN(C)[C@@H](C)c2ccc(F)cc2)c1C#N ZINC000014236244 559160926 /nfs/dbraw/zinc/16/09/26/559160926.db2.gz BUJQFBGKUBHXHP-PXNSSMCTSA-N 0 0 412.509 3.926 50 30 HHEARN COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(C#N)cc3)n2)cc1OC ZINC000098212289 559173010 /nfs/dbraw/zinc/17/30/10/559173010.db2.gz SZRRNKHQYYVJGF-KRWDZBQOSA-N 0 0 404.426 3.603 50 30 HHEARN COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(C#N)cc3)n2)cc1OC ZINC000098212290 559173011 /nfs/dbraw/zinc/17/30/11/559173011.db2.gz SZRRNKHQYYVJGF-QGZVFWFLSA-N 0 0 404.426 3.603 50 30 HHEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1c(F)cccc1F ZINC000023864058 559181440 /nfs/dbraw/zinc/18/14/40/559181440.db2.gz PWJQWSOSLDXLNI-UHFFFAOYSA-N 0 0 418.215 3.765 50 30 HHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000004860517 559193075 /nfs/dbraw/zinc/19/30/75/559193075.db2.gz CBALFVVIWBBBOK-AZUAARDMSA-N 0 0 413.525 3.832 50 30 HHEARN COc1cccc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000004872202 559194483 /nfs/dbraw/zinc/19/44/83/559194483.db2.gz AAADYFOPSANXTQ-AWEZNQCLSA-N 0 0 413.499 3.650 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000100439907 559200889 /nfs/dbraw/zinc/20/08/89/559200889.db2.gz ZEPIQZLDQFUKQB-WOOAAIBNSA-N 0 0 401.378 3.616 50 30 HHEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc21 ZINC000004995328 559225515 /nfs/dbraw/zinc/22/55/15/559225515.db2.gz VMGMIMLKSDJKIL-YDZHTSKRSA-N 0 0 402.410 3.998 50 30 HHEARN C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cs1 ZINC000005040325 559233975 /nfs/dbraw/zinc/23/39/75/559233975.db2.gz DHDBPOHQRUZTSM-UHFFFAOYSA-N 0 0 401.410 3.761 50 30 HHEARN CCCCCCCC(=O)NN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S ZINC000100626451 559245147 /nfs/dbraw/zinc/24/51/47/559245147.db2.gz BOZJVFSOHKWXIQ-VBKFSLOCSA-N 0 0 408.545 3.994 50 30 HHEARN COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCC4)C2=O)cc1 ZINC000100631602 559247100 /nfs/dbraw/zinc/24/71/00/559247100.db2.gz UVEYFZJKXHNFNP-IBGZPJMESA-N 0 0 407.495 3.655 50 30 HHEARN COc1ccc(Br)cc1CN(C)CC(=O)Nc1oc(C)c(C)c1C#N ZINC000011758926 559257851 /nfs/dbraw/zinc/25/78/51/559257851.db2.gz QQUPEOGOUHGXRP-UHFFFAOYSA-N 0 0 406.280 3.610 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccccc1F ZINC000252627470 559278657 /nfs/dbraw/zinc/27/86/57/559278657.db2.gz RUZBYXADHZWUKR-MRXNPFEDSA-N 0 0 416.434 3.714 50 30 HHEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCC)cc3)nn2c1=O ZINC000002533405 559288334 /nfs/dbraw/zinc/28/83/34/559288334.db2.gz JGVOXXFQVLVNDL-HKWRFOASSA-N 0 0 419.506 3.719 50 30 HHEARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2C)c1 ZINC000005199660 559292698 /nfs/dbraw/zinc/29/26/98/559292698.db2.gz NYSHPLUVNAVPKA-UHFFFAOYSA-N 0 0 416.433 3.658 50 30 HHEARN COC(=O)C(CC(=O)c1ccccc1)=Nc1ccc(I)cc1 ZINC000100519678 560052854 /nfs/dbraw/zinc/05/28/54/560052854.db2.gz SIPWMMYQAMLGJU-RVDMUPIBSA-N 0 0 407.207 3.643 50 30 biogenic,in-vitro HHEARN C=CCNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 ZINC000002489056 560559961 /nfs/dbraw/zinc/55/99/61/560559961.db2.gz DZMIDPLRWWFHDS-UHFFFAOYSA-N 0 0 411.405 3.676 50 30 HHEARN COc1ccc([C@@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000005347284 560570603 /nfs/dbraw/zinc/57/06/03/560570603.db2.gz VGHKNEYUCUDLJC-SFHVURJKSA-N 0 0 414.421 3.924 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccnc2)c1 ZINC000005408603 560583591 /nfs/dbraw/zinc/58/35/91/560583591.db2.gz KCXXKQNOUYHTTN-NRFANRHFSA-N 0 0 415.449 3.654 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 ZINC000005408597 560583606 /nfs/dbraw/zinc/58/36/06/560583606.db2.gz AOBWWXSHAQTGQQ-NRFANRHFSA-N 0 0 415.449 3.654 50 30 HHEARN C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000005359283 560626080 /nfs/dbraw/zinc/62/60/80/560626080.db2.gz PYLWQCCKFXDRRL-SECBINFHSA-N 0 0 404.681 3.930 50 30 HHEARN O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000007700872 560636009 /nfs/dbraw/zinc/63/60/09/560636009.db2.gz NPJBTOKOTQTNNA-XCVCLJGOSA-N 0 0 419.399 3.839 50 30 HHEARN COCCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100872525 560760691 /nfs/dbraw/zinc/76/06/91/560760691.db2.gz IWKINDYFVXMHMD-UZYVYHOESA-N 0 0 416.300 3.724 50 30 HHEARN C#CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(Br)s1 ZINC000100875896 560761652 /nfs/dbraw/zinc/76/16/52/560761652.db2.gz JOJVXGZOFDFXGO-VLGSPTGOSA-N 0 0 407.314 3.910 50 30 HHEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973764 560764562 /nfs/dbraw/zinc/76/45/62/560764562.db2.gz KQOMJRHZFKCIQF-HATACVMWSA-N 0 0 420.487 3.515 50 30 HHEARN Nc1nc2n(n1)[C@@H](c1ccnc3ccccc31)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200409 560782952 /nfs/dbraw/zinc/78/29/52/560782952.db2.gz MUHHNGYNAIUPLV-ODXCJYRJSA-N 0 0 414.494 3.886 50 30 HHEARN O=C1c2ccccc2C2=C1[C@@H](c1cccc(Cl)c1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201216 560783216 /nfs/dbraw/zinc/78/32/16/560783216.db2.gz VDBJXHSLPXISEK-GFCCVEGCSA-N 0 0 412.232 3.535 50 30 HHEARN CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N\c3ccc(OC)c(OC)c3)SC2)c1C ZINC000005692868 560785932 /nfs/dbraw/zinc/78/59/32/560785932.db2.gz AAYRZIKBRCROKM-UHFFFAOYSA-N 0 0 416.503 3.554 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000102430009 560810882 /nfs/dbraw/zinc/81/08/82/560810882.db2.gz ZINSOJHKNWVOPZ-MRJHHRETSA-N 0 0 418.424 3.851 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1 ZINC000102621709 560818344 /nfs/dbraw/zinc/81/83/44/560818344.db2.gz IWQDXHBUXWZATN-LFVOPCPISA-N 0 0 407.495 3.765 50 30 HHEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000102667474 560819510 /nfs/dbraw/zinc/81/95/10/560819510.db2.gz MFIBFXQBWYXXGR-XSAFGROZSA-N 0 0 412.964 3.522 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102704036 560820494 /nfs/dbraw/zinc/82/04/94/560820494.db2.gz HSLRJISQOJCZMY-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)c1 ZINC000102713949 560823149 /nfs/dbraw/zinc/82/31/49/560823149.db2.gz DUVMMCFJAVNLBG-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)c1 ZINC000102806106 560827217 /nfs/dbraw/zinc/82/72/17/560827217.db2.gz PPCVAZGTFSPKEQ-NHFXJNLRSA-N 0 0 404.397 3.856 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1 ZINC000102889969 560832930 /nfs/dbraw/zinc/83/29/30/560832930.db2.gz REROTBFMDJDDJW-JBCNATCCSA-N 0 0 424.497 3.575 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)c1 ZINC000102876797 560833377 /nfs/dbraw/zinc/83/33/77/560833377.db2.gz RPEHRUTYYYCGQE-NHFXJNLRSA-N 0 0 404.422 3.614 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104185290 560849294 /nfs/dbraw/zinc/84/92/94/560849294.db2.gz VYFMFGGHQSYAGY-LFVOPCPISA-N 0 0 407.495 3.765 50 30 HHEARN C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000104302425 560850265 /nfs/dbraw/zinc/85/02/65/560850265.db2.gz NDRPQKNJXYAJCZ-HMLHWERPSA-N 0 0 403.526 3.735 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccncc2)cc1OC ZINC000045939722 568421703 /nfs/dbraw/zinc/42/17/03/568421703.db2.gz KBBGOYBFQIWMMH-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1 ZINC000046125251 568428436 /nfs/dbraw/zinc/42/84/36/568428436.db2.gz SMKFAUBZXBLZCQ-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2ccccn2)c1 ZINC000046125432 568428520 /nfs/dbraw/zinc/42/85/20/568428520.db2.gz MUPVEDVNHZEUFP-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2ccccn2)cc1 ZINC000046126026 568428590 /nfs/dbraw/zinc/42/85/90/568428590.db2.gz HQPLUQOBICFXTP-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)cc1 ZINC000046126458 568428691 /nfs/dbraw/zinc/42/86/91/568428691.db2.gz GDQVVZRWIIWZNG-UHFFFAOYSA-N 0 0 405.433 3.577 50 30 HHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(Br)cc1)c1ccccc1 ZINC000046129432 568429079 /nfs/dbraw/zinc/42/90/79/568429079.db2.gz MDOFGTDYRVUMQS-KRWDZBQOSA-N 0 0 402.292 3.826 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1 ZINC000046129670 568429180 /nfs/dbraw/zinc/42/91/80/568429180.db2.gz MWURWHHAGOSKFC-OAQYLSRUSA-N 0 0 408.502 3.639 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2)ccc1C ZINC000046130408 568429297 /nfs/dbraw/zinc/42/92/97/568429297.db2.gz XOUNIUSANRTUQN-HXUWFJFHSA-N 0 0 408.502 3.639 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@H]2CCCO2)c1 ZINC000046130823 568429303 /nfs/dbraw/zinc/42/93/03/568429303.db2.gz AXIFEYOKCFYVEF-OAQYLSRUSA-N 0 0 422.529 3.893 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)cc(C)c2)cc1OC ZINC000046131464 568429406 /nfs/dbraw/zinc/42/94/06/568429406.db2.gz ZAUKSPHMUBNKMX-LJQANCHMSA-N 0 0 411.502 3.698 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@@H]2CCCO2)cc(OC)c1 ZINC000046132420 568430182 /nfs/dbraw/zinc/43/01/82/568430182.db2.gz GCXHWCSYFDRHMW-IBGZPJMESA-N 0 0 411.502 3.698 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@H]2CCCO2)cc(OC)c1 ZINC000046132424 568430216 /nfs/dbraw/zinc/43/02/16/568430216.db2.gz GCXHWCSYFDRHMW-LJQANCHMSA-N 0 0 411.502 3.698 50 30 HHEARN CCOc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)cc1 ZINC000048264762 568433779 /nfs/dbraw/zinc/43/37/79/568433779.db2.gz NZFFVMQBAWSSLM-UHFFFAOYSA-N 0 0 421.526 3.899 50 30 HHEARN Cc1c(C(=O)Nn2c(C)cc(C)c(C#N)c2=O)c(-c2ccccc2)nn1-c1ccccc1 ZINC000000653156 568459705 /nfs/dbraw/zinc/45/97/05/568459705.db2.gz TVFDXESJCLAKKV-UHFFFAOYSA-N 0 0 423.476 3.882 50 30 HHEARN CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000095249777 568460017 /nfs/dbraw/zinc/46/00/17/568460017.db2.gz KHECAMVEQSCINA-OEAKJJBVSA-N 0 0 413.522 3.754 50 30 HHEARN O=C1c2ccc([N+](=O)[O-])cc2N[C@@H](c2ccccc2O)N1/N=C/c1ccccc1O ZINC000000719893 568466105 /nfs/dbraw/zinc/46/61/05/568466105.db2.gz DABGSCBQCYLNRO-XLKWYTADSA-N 0 0 404.382 3.607 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCSc2ccc(F)cc21 ZINC000024912973 568484140 /nfs/dbraw/zinc/48/41/40/568484140.db2.gz UOXIABCEHXULFD-GOSISDBHSA-N 0 0 409.490 3.643 50 30 HHEARN COc1ccc(OC)c([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1 ZINC000012348133 568496043 /nfs/dbraw/zinc/49/60/43/568496043.db2.gz CARDGKGCSNEBJR-HXUWFJFHSA-N 0 0 417.465 3.747 50 30 HHEARN CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(Cl)c1O ZINC000008321776 568497856 /nfs/dbraw/zinc/49/78/56/568497856.db2.gz MTGJEBDFRTZCCT-BJMVGYQFSA-N 0 0 409.891 3.591 50 30 HHEARN N#Cc1ccccc1C(=O)N1CCC[C@@]2(CCC(=O)N(CCc3ccccc3)C2)C1 ZINC000095518732 568635418 /nfs/dbraw/zinc/63/54/18/568635418.db2.gz XCIUXWZFGGHMLK-VWLOTQADSA-N 0 0 401.510 3.646 50 30 HHEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418633 568719219 /nfs/dbraw/zinc/71/92/19/568719219.db2.gz YCTQYRHTRIEFJV-DHZHZOJOSA-N 0 0 402.429 3.818 50 30 HHEARN CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421220 568720296 /nfs/dbraw/zinc/72/02/96/568720296.db2.gz NZTKMYWEHULZBY-UHFFFAOYSA-N 0 0 402.520 3.702 50 30 HHEARN COc1cc(/C=C2\Oc3c(c(C)cc4c3CN(C3CC3)CO4)C2=O)cc(OC)c1OC ZINC000012442513 568724543 /nfs/dbraw/zinc/72/45/43/568724543.db2.gz HTNQCWWCRVVRBP-LSCVHKIXSA-N 0 0 423.465 3.951 50 30 HHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1 ZINC000000979604 568760170 /nfs/dbraw/zinc/76/01/70/568760170.db2.gz WUCYMUBDBVXQDU-HZHRSRAPSA-N 0 0 424.478 3.535 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 ZINC000001092971 568769071 /nfs/dbraw/zinc/76/90/71/568769071.db2.gz TXIYWLPFZMIPQM-ZOVQAKDCSA-N 0 0 418.452 3.698 50 30 HHEARN Cc1cc(C)c(C#N)c(SC[C@@H](O)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000001142096 568772316 /nfs/dbraw/zinc/77/23/16/568772316.db2.gz QELZQMGXQCWJCO-QGZVFWFLSA-N 0 0 418.584 3.795 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1 ZINC000002495301 568776438 /nfs/dbraw/zinc/77/64/38/568776438.db2.gz MNGZHZWEPFIACX-OXJNMPFZSA-N 0 0 405.450 3.553 50 30 HHEARN N#CC(C#N)(CC(=O)N1CCCc2ccccc21)CC(=O)N1CCCc2ccccc21 ZINC000002617479 568786072 /nfs/dbraw/zinc/78/60/72/568786072.db2.gz FLWQPVYCUANTEP-UHFFFAOYSA-N 0 0 412.493 3.759 50 30 HHEARN Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000002631379 568790910 /nfs/dbraw/zinc/79/09/10/568790910.db2.gz LDYBUTICRPOCDY-UHFFFAOYSA-N 0 0 410.528 3.514 50 30 HHEARN N#Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3Br)n2)c1 ZINC000002656469 568797944 /nfs/dbraw/zinc/79/79/44/568797944.db2.gz IEDZQLXKZAZCMD-UHFFFAOYSA-N 0 0 414.288 3.837 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(C#N)c1C ZINC000002739854 568804545 /nfs/dbraw/zinc/80/45/45/568804545.db2.gz AEZFJKGSKYXXRX-UHFFFAOYSA-N 0 0 400.460 3.879 50 30 HHEARN CCc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)s1 ZINC000002733127 568805084 /nfs/dbraw/zinc/80/50/84/568805084.db2.gz MUFOEKRASQBKNJ-CAOOACKPSA-N 0 0 405.509 3.564 50 30 HHEARN CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2 ZINC000002776258 568808048 /nfs/dbraw/zinc/80/80/48/568808048.db2.gz MNPWFPPGYQOSFW-UHFFFAOYSA-N 0 0 407.952 3.885 50 30 HHEARN Cc1ccc(C(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002801852 568811115 /nfs/dbraw/zinc/81/11/15/568811115.db2.gz FEYVCRLPZKABNL-HZHRSRAPSA-N 0 0 408.479 3.835 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)C3=CC[C@@]21C ZINC000257358399 568818235 /nfs/dbraw/zinc/81/82/35/568818235.db2.gz UAVIQRCLRCDYPF-WXUIVKLTSA-N 0 0 400.515 3.548 50 30 HHEARN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N1CC(=O)Nc2ccccc21 ZINC000082055834 568819105 /nfs/dbraw/zinc/81/91/05/568819105.db2.gz NJUVCLDVICXSKE-UHFFFAOYSA-N 0 0 416.865 3.503 50 30 HHEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1cncc(Br)c1)CCCC2 ZINC000001179711 568820731 /nfs/dbraw/zinc/82/07/31/568820731.db2.gz ALWKZKZUQNCFFP-UHFFFAOYSA-N 0 0 421.345 3.783 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931592 568830105 /nfs/dbraw/zinc/83/01/05/568830105.db2.gz URGGXVJUZUCVMH-QGZVFWFLSA-N 0 0 408.527 3.679 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccs1 ZINC000003618537 568864308 /nfs/dbraw/zinc/86/43/08/568864308.db2.gz VCYHLBPHHGEQNC-UHFFFAOYSA-N 0 0 400.485 3.652 50 30 HHEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 ZINC000003243039 568866726 /nfs/dbraw/zinc/86/67/26/568866726.db2.gz QOKUUGWHPPXVAM-UHFFFAOYSA-N 0 0 412.474 3.988 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccnc1 ZINC000003343049 568884009 /nfs/dbraw/zinc/88/40/09/568884009.db2.gz ROVWGUWLCSOKIU-UHFFFAOYSA-N 0 0 417.441 3.858 50 30 HHEARN Cc1cc(C)n2c(nnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 ZINC000003345766 568884619 /nfs/dbraw/zinc/88/46/19/568884619.db2.gz LCBJHIHRDLUFSD-SNVBAGLBSA-N 0 0 412.544 3.530 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(CC)cc3s2)cc1 ZINC000003371481 568890632 /nfs/dbraw/zinc/89/06/32/568890632.db2.gz YLXCHQJOMKZCBO-UHFFFAOYSA-N 0 0 401.513 3.575 50 30 HHEARN Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000003474451 568908027 /nfs/dbraw/zinc/90/80/27/568908027.db2.gz HUZMOYTUEJGJDS-UHFFFAOYSA-N 0 0 402.406 3.734 50 30 HHEARN Cc1ccc2[nH]c(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)cc2c1 ZINC000031118360 568914306 /nfs/dbraw/zinc/91/43/06/568914306.db2.gz ZOAZOEPCBUWFFL-UHFFFAOYSA-N 0 0 416.460 3.618 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2cccs2)c1C#N ZINC000012693197 568915712 /nfs/dbraw/zinc/91/57/12/568915712.db2.gz KVXPNVMTKBSVNW-IEBWSBKVSA-N 0 0 412.559 3.993 50 30 HHEARN C=CCn1c(SCC(=O)NCCCC)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003610317 568919753 /nfs/dbraw/zinc/91/97/53/568919753.db2.gz SXFFHWZDYZCQBS-ZDUSSCGKSA-N 0 0 405.589 3.777 50 30 HHEARN C=CCO[C@H](C)C(=O)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1 ZINC000083966441 568928694 /nfs/dbraw/zinc/92/86/94/568928694.db2.gz VQESWMBBDXVYOO-CQSZACIVSA-N 0 0 409.324 3.798 50 30 HHEARN N#Cc1cc([N+](=O)[O-])cn(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1=O ZINC000012742968 568930033 /nfs/dbraw/zinc/93/00/33/568930033.db2.gz ORNGZHGGJXQQTO-UHFFFAOYSA-N 0 0 406.345 3.819 50 30 HHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(C)C)c2)cc1 ZINC000046140734 568931211 /nfs/dbraw/zinc/93/12/11/568931211.db2.gz UNYACWJMRCKROK-UHFFFAOYSA-N 0 0 422.573 3.903 50 30 HHEARN CCCCN1C(=O)[C@](NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000004019131 568933771 /nfs/dbraw/zinc/93/37/71/568933771.db2.gz FCFOQDQBRPDGRI-IBGZPJMESA-N 0 0 402.457 3.735 50 30 HHEARN CCOC(=O)c1c2c(sc1NC(C)=O)C(=NOC(=O)c1ccccc1)CCC2 ZINC000004065915 568937629 /nfs/dbraw/zinc/93/76/29/568937629.db2.gz PZVKUPMEZMEOLS-UHFFFAOYSA-N 0 0 400.456 3.781 50 30 HHEARN C#C[C@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccc(OC)cc1)cc2C(F)(F)F ZINC000001423092 568938384 /nfs/dbraw/zinc/93/83/84/568938384.db2.gz YXAQHTHKIAGXNN-HXUWFJFHSA-N 0 0 416.403 3.955 50 30 HHEARN CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)c(Cl)cc1Cl ZINC000001425750 568939228 /nfs/dbraw/zinc/93/92/28/568939228.db2.gz JDNSEARGGBMAEM-UHFFFAOYSA-N 0 0 412.298 3.562 50 30 HHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 ZINC000004093037 568942424 /nfs/dbraw/zinc/94/24/24/568942424.db2.gz WIZNLMPSCDSPHH-NRFANRHFSA-N 0 0 416.481 3.564 50 30 HHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)c1ccc(Cl)cc1 ZINC000004131313 568945440 /nfs/dbraw/zinc/94/54/40/568945440.db2.gz NNYHHEPKJJVAOL-IMQYADFFSA-N 0 0 418.881 3.793 50 30 HHEARN O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1 ZINC000004306433 568960544 /nfs/dbraw/zinc/96/05/44/568960544.db2.gz QPXDLSDWPMVGJF-IFRDHECKSA-N 0 0 408.458 3.891 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccccc1C ZINC000100951304 568963274 /nfs/dbraw/zinc/96/32/74/568963274.db2.gz URVKYDFPVMJKMX-KRWDZBQOSA-N 0 0 409.511 3.917 50 30 HHEARN C#CCOc1c(/C=C2\SC(=S)N(CC)C2=O)cc(Br)cc1OC ZINC000004658934 568963784 /nfs/dbraw/zinc/96/37/84/568963784.db2.gz PYBHYTWZJJDHGI-JYRVWZFOSA-N 0 0 412.330 3.691 50 30 HHEARN COCc1cc(C)nc(SCC(=O)Nc2cccc(Br)c2)c1C#N ZINC000006043970 568979446 /nfs/dbraw/zinc/97/94/46/568979446.db2.gz NPANBOJHCDJBLD-UHFFFAOYSA-N 0 0 406.305 3.901 50 30 HHEARN C=CCC(O)(CC=C)CNC(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 ZINC000012703178 568995781 /nfs/dbraw/zinc/99/57/81/568995781.db2.gz HYAHIFXCOGXYII-UHFFFAOYSA-N 0 0 423.435 3.611 50 30 HHEARN C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c1C ZINC000012854286 568996979 /nfs/dbraw/zinc/99/69/79/568996979.db2.gz KTERUWMTRSDONE-XMMPIXPASA-N 0 0 405.498 3.647 50 30 HHEARN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)c1ccccc1 ZINC000013683592 569000426 /nfs/dbraw/zinc/00/04/26/569000426.db2.gz YJULUHDKCLEFCY-AFXVXQJMSA-N 0 0 412.489 3.639 50 30 HHEARN C[C@@](C#N)(NC(=O)COC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc21)C1CC1 ZINC000006103109 569002704 /nfs/dbraw/zinc/00/27/04/569002704.db2.gz XODRKLAZYLOSEL-DEOSSOPVSA-N 0 0 415.449 3.573 50 30 HHEARN C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc(Br)cc1 ZINC000016115750 569005262 /nfs/dbraw/zinc/00/52/62/569005262.db2.gz RWQZEBUQTJFMBN-QGOAFFKASA-N 0 0 415.287 3.531 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000001004099 569006244 /nfs/dbraw/zinc/00/62/44/569006244.db2.gz FTDXVERAJGYCCM-VGOFMYFVSA-N 0 0 400.475 3.840 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000001059115 569006257 /nfs/dbraw/zinc/00/62/57/569006257.db2.gz VTMORTBYPUOEGC-UHFFFAOYSA-N 0 0 405.483 3.572 50 30 HHEARN C#CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000001389163 569006474 /nfs/dbraw/zinc/00/64/74/569006474.db2.gz AOLGENIIUWUFCN-UHFFFAOYSA-N 0 0 421.803 3.568 50 30 HHEARN C#CCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC ZINC000002189353 569006961 /nfs/dbraw/zinc/00/69/61/569006961.db2.gz JNGVUOKQLMOPKS-ODLFYWEKSA-N 0 0 424.909 3.748 50 30 HHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000002342304 569007217 /nfs/dbraw/zinc/00/72/17/569007217.db2.gz NVENAYALNLVOGO-UHFFFAOYSA-N 0 0 400.529 3.856 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CCC2 ZINC000001514814 569009914 /nfs/dbraw/zinc/00/99/14/569009914.db2.gz KXTLVTOMFUAXAN-UHFFFAOYSA-N 0 0 415.540 3.535 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(Cl)c1Cl ZINC000015887170 569019763 /nfs/dbraw/zinc/01/97/63/569019763.db2.gz GGPDTZUQRLTNDE-UHFFFAOYSA-N 0 0 412.298 3.716 50 30 HHEARN COc1cc(CCC2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(OC)c1 ZINC000012894855 569020160 /nfs/dbraw/zinc/02/01/60/569020160.db2.gz AKOKKVVPEPHKAS-UHFFFAOYSA-N 0 0 414.527 3.609 50 30 HHEARN COc1cc(CN(C2CC2)S(=O)(=O)c2ccccc2C#N)ccc1OC(F)F ZINC000012917112 569022468 /nfs/dbraw/zinc/02/24/68/569022468.db2.gz PJJNRWOVRIMKRL-UHFFFAOYSA-N 0 0 408.426 3.522 50 30 HHEARN C[C@H](c1nc2ccccc2s1)N1CCN(CCC(=O)Nc2cccc(C#N)c2)CC1 ZINC000026262999 569030768 /nfs/dbraw/zinc/03/07/68/569030768.db2.gz VDAHAIOAZVGAEM-QGZVFWFLSA-N 0 0 419.554 3.875 50 30 HHEARN C=CCOc1c(Br)cc(Br)cc1/C=C1\SC(=N)NC1=O ZINC000006192657 569031252 /nfs/dbraw/zinc/03/12/52/569031252.db2.gz ZWXYYQZIGZKTKL-YHYXMXQVSA-N 0 0 418.110 3.915 50 30 HHEARN COc1ccc(C2=NN(C(=O)CNc3cccc(C#N)c3)[C@@H](c3ccco3)C2)cc1 ZINC000006250064 569034678 /nfs/dbraw/zinc/03/46/78/569034678.db2.gz XIQDKIYKRMAVET-OAQYLSRUSA-N 0 0 400.438 3.950 50 30 HHEARN N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl ZINC000026602994 569041844 /nfs/dbraw/zinc/04/18/44/569041844.db2.gz OWURTXMACKYUCK-OAHLLOKOSA-N 0 0 423.325 3.968 50 30 HHEARN CCCCNC(=O)N1CCN(c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)CC1 ZINC000035745008 569056770 /nfs/dbraw/zinc/05/67/70/569056770.db2.gz DUGSFXVNMAXLTI-UHFFFAOYSA-N 0 0 420.517 3.834 50 30 HHEARN Cc1ccccc1C=CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013059541 569061593 /nfs/dbraw/zinc/06/15/93/569061593.db2.gz WEVMQLYKNJUEAC-BUHFOSPRSA-N 0 0 411.527 3.898 50 30 HHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccccc2OC)CC1 ZINC000064473660 569063812 /nfs/dbraw/zinc/06/38/12/569063812.db2.gz YQOJFEJCBJANHZ-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000006728038 569102224 /nfs/dbraw/zinc/10/22/24/569102224.db2.gz TUTDEIYPOUEQRY-NRFANRHFSA-N 0 0 400.434 3.869 50 30 HHEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@@]3(SCCN3C(=O)C3CCC3)C2=O)c1 ZINC000036167319 569102956 /nfs/dbraw/zinc/10/29/56/569102956.db2.gz VZNCYQIGPUFMFI-HSZRJFAPSA-N 0 0 421.497 3.772 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2C(=O)CCCC2=N3)cc1 ZINC000006732478 569103469 /nfs/dbraw/zinc/10/34/69/569103469.db2.gz VXHMGRCGAGFCMZ-OAQYLSRUSA-N 0 0 416.437 3.704 50 30 HHEARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000169621116 569103907 /nfs/dbraw/zinc/10/39/07/569103907.db2.gz YZCOOHWDLNDQDA-QFIPXVFZSA-N 0 0 409.449 3.520 50 30 HHEARN C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1 ZINC000006743267 569107935 /nfs/dbraw/zinc/10/79/35/569107935.db2.gz DABGCUASXPNJJT-HSZRJFAPSA-N 0 0 419.481 3.501 50 30 HHEARN COc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)s2)c1 ZINC000006784854 569121214 /nfs/dbraw/zinc/12/12/14/569121214.db2.gz AUPFRMXHNLYWAE-KZULUSFZSA-N 0 0 405.549 3.825 50 30 HHEARN COCc1c(C(=O)OCC(=O)NC2(C#N)CCCCC2)sc2cccc(F)c21 ZINC000006851112 569154496 /nfs/dbraw/zinc/15/44/96/569154496.db2.gz RHHAKZLBSCMGMT-UHFFFAOYSA-N 0 0 404.463 3.686 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(-c3ccccc3)[nH]n2)c1 ZINC000007028183 569201642 /nfs/dbraw/zinc/20/16/42/569201642.db2.gz XHMWLCUGCFLKLZ-UHFFFAOYSA-N 0 0 402.454 3.797 50 30 HHEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1 ZINC000007238834 569230221 /nfs/dbraw/zinc/23/02/21/569230221.db2.gz CCCHFFAOXCVUMC-QHCPKHFHSA-N 0 0 420.538 3.841 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ncsc3c2)cc1 ZINC000010217254 569253508 /nfs/dbraw/zinc/25/35/08/569253508.db2.gz IWKQJCZEXQJVBO-UHFFFAOYSA-N 0 0 413.524 3.911 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(Cl)cc1 ZINC000014069634 569258525 /nfs/dbraw/zinc/25/85/25/569258525.db2.gz IIXILSCBNSFZJI-UHFFFAOYSA-N 0 0 420.951 3.929 50 30 HHEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C(C)=C1C(=O)c1ccccc1 ZINC000002871147 569278182 /nfs/dbraw/zinc/27/81/82/569278182.db2.gz PBOGFJFMUCOASI-FQEVSTJZSA-N 0 0 420.362 3.766 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1 ZINC000006564911 569280000 /nfs/dbraw/zinc/28/00/00/569280000.db2.gz BMZDVNQRBBIEKE-HXUWFJFHSA-N 0 0 411.429 3.615 50 30 HHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(OC)cc3)N2C1=S ZINC000002097599 569281063 /nfs/dbraw/zinc/28/10/63/569281063.db2.gz UDVMTDCIAPQHNE-PZJWPPBQSA-N 0 0 403.507 3.806 50 30 biogenic HHEARN CC1(C)CC2=C(C(=O)C1)[C@H](c1ccc3c(c1)OCO3)C1(O2)C(=O)CC(C)(C)CC1=O ZINC000002099235 569281126 /nfs/dbraw/zinc/28/11/26/569281126.db2.gz MRFGCFYCCIMXOB-NRFANRHFSA-N 0 0 410.466 3.869 50 30 biogenic HHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccs1 ZINC000002368448 569282635 /nfs/dbraw/zinc/28/26/35/569282635.db2.gz PCRKRSIDPQYBKF-UHFFFAOYSA-N 0 0 414.512 3.710 50 30 HHEARN C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000170644032 569291500 /nfs/dbraw/zinc/29/15/00/569291500.db2.gz QDWCKKZTQHBKAS-MRXNPFEDSA-N 0 0 405.470 3.701 50 30 HHEARN CCOc1cccc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)c1O ZINC000252593084 569296119 /nfs/dbraw/zinc/29/61/19/569296119.db2.gz BJCULLSUMCXULB-IMYPBHDKSA-N 0 0 412.467 3.811 50 30 HHEARN Nc1ccc([N+](=O)[O-])cc1C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000252616368 569301378 /nfs/dbraw/zinc/30/13/78/569301378.db2.gz JZXHSPKHZNSAID-UHFFFAOYSA-N 0 0 422.357 3.858 50 30 HHEARN COc1ccccc1NC(=O)c1ccccc1NC(=O)COc1ccccc1C#N ZINC000007758127 569307195 /nfs/dbraw/zinc/30/71/95/569307195.db2.gz XQEPJNIIFKOLIB-UHFFFAOYSA-N 0 0 401.422 3.837 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3cccc(OC)c3)S2)c1 ZINC000252625281 569310279 /nfs/dbraw/zinc/31/02/79/569310279.db2.gz QGPVBOLNRLRVIC-GOSISDBHSA-N 0 0 413.499 3.684 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccccc1F ZINC000252627469 569310955 /nfs/dbraw/zinc/31/09/55/569310955.db2.gz RUZBYXADHZWUKR-INIZCTEOSA-N 0 0 416.434 3.714 50 30 HHEARN CCOC(=O)c1c(N=NC(C(C)=O)C(=O)Nc2ccccc2)sc2c1CCCC2 ZINC000252630645 569311610 /nfs/dbraw/zinc/31/16/10/569311610.db2.gz VBZLPYCEELCRMI-UHFFFAOYSA-N 0 0 413.499 3.799 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3ccc(C)cc3)C2=O)CC1 ZINC000002252936 569324653 /nfs/dbraw/zinc/32/46/53/569324653.db2.gz HIOPBDRVVCAHDI-LVWGJNHUSA-N 0 0 405.498 3.695 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Br)cc1 ZINC000019927241 569363467 /nfs/dbraw/zinc/36/34/67/569363467.db2.gz KKMFPBYNZXHHKD-OAHLLOKOSA-N 0 0 422.300 3.735 50 30 HHEARN C=CCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc21 ZINC000002296044 569369267 /nfs/dbraw/zinc/36/92/67/569369267.db2.gz CBCYXWHAYJRLQS-UHFFFAOYSA-N 0 0 422.286 3.834 50 30 HHEARN N#Cc1c(N)n(-c2ccc(I)cc2)c2nc3ccccc3nc12 ZINC000002344575 569376602 /nfs/dbraw/zinc/37/66/02/569376602.db2.gz HOIVMGKCABRHDA-UHFFFAOYSA-N 0 0 411.206 3.632 50 30 HHEARN COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002352713 569383209 /nfs/dbraw/zinc/38/32/09/569383209.db2.gz HNWBKGYQCXGSMV-QZTJIDSGSA-N 0 0 412.534 3.933 50 30 HHEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccc(OC)cc2OC)cc1 ZINC000002366239 569388210 /nfs/dbraw/zinc/38/82/10/569388210.db2.gz QSRXJMXEEWAELQ-QAXBGFEFSA-N 0 0 413.499 3.566 50 30 HHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002382183 569391082 /nfs/dbraw/zinc/39/10/82/569391082.db2.gz YXHDUADXYPPTTD-SQAVSUBZSA-N 0 0 400.486 3.886 50 30 HHEARN Cc1ccccc1OCc1nc(C#N)c(NC[C@H](c2ccccc2)N2CCOCC2)o1 ZINC000027794474 569395216 /nfs/dbraw/zinc/39/52/16/569395216.db2.gz LASIQHPRZOWHSS-OAQYLSRUSA-N 0 0 418.497 3.919 50 30 HHEARN O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N=C(NN=Cc2ccco2)S1 ZINC000013140512 569409877 /nfs/dbraw/zinc/40/98/77/569409877.db2.gz WZYNWVLMUUPGDS-OPCBQMRQSA-N 0 0 411.270 3.537 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1 ZINC000019337667 569419815 /nfs/dbraw/zinc/41/98/15/569419815.db2.gz WRSAERQFZMYQDN-UHFFFAOYSA-N 0 0 400.463 3.910 50 30 HHEARN C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)COc1cccc2c1OC(C)(C)C2 ZINC000079071911 569426847 /nfs/dbraw/zinc/42/68/47/569426847.db2.gz WAPNGGNEXSLXAY-QFIPXVFZSA-N 0 0 416.424 3.535 50 30 HHEARN N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 ZINC000019834971 569430971 /nfs/dbraw/zinc/43/09/71/569430971.db2.gz KYSUOGUUHDNDJO-UHFFFAOYSA-N 0 0 413.481 3.886 50 30 HHEARN CCN1CCN(c2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)CC1 ZINC000008673380 571100743 /nfs/dbraw/zinc/10/07/43/571100743.db2.gz DTWLMJBRHJVSEY-UHFFFAOYSA-N 0 0 408.458 3.536 50 30 HHEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1 ZINC000008844464 571124841 /nfs/dbraw/zinc/12/48/41/571124841.db2.gz YYCYVKNNELQYEX-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cc2ccccc2s1 ZINC000040068550 571148915 /nfs/dbraw/zinc/14/89/15/571148915.db2.gz XNKXQIUBCDIGSH-UHFFFAOYSA-N 0 0 401.495 3.903 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)c1cccc(OC(C)C)c1 ZINC000040112794 571170980 /nfs/dbraw/zinc/17/09/80/571170980.db2.gz JDHSDAUEZIXUMH-HNNXBMFYSA-N 0 0 405.502 3.815 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000009009153 571210048 /nfs/dbraw/zinc/21/00/48/571210048.db2.gz FWFIZCMIRXFTJA-VLIAUNLRSA-N 0 0 411.454 3.526 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000009009075 571210084 /nfs/dbraw/zinc/21/00/84/571210084.db2.gz MFDUVPCDTPNNLW-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000009085485 571219495 /nfs/dbraw/zinc/21/94/95/571219495.db2.gz NHCUCKAQZKPCCR-UHFFFAOYSA-N 0 0 414.870 3.940 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)Cc3ccccc3F)cc2OCC(C)(C)C1=O ZINC000009167279 571232984 /nfs/dbraw/zinc/23/29/84/571232984.db2.gz GICPKSKUQRSSHS-UHFFFAOYSA-N 0 0 418.490 3.705 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000009175220 571234289 /nfs/dbraw/zinc/23/42/89/571234289.db2.gz CPFJZCSMPZALDP-NRFANRHFSA-N 0 0 409.482 3.927 50 30 HHEARN C/C(NC(=O)c1ccc(Cl)cc1)=C1/C(=O)c2ccccc2S(=O)(=O)N1C(C)C ZINC000009305486 571246469 /nfs/dbraw/zinc/24/64/69/571246469.db2.gz JKLWDRUGECOOJG-QGOAFFKASA-N 0 0 418.902 3.597 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3n2C)c1C#N ZINC000009465859 571260993 /nfs/dbraw/zinc/26/09/93/571260993.db2.gz KFLOSAXPOSRBJJ-MRXNPFEDSA-N 0 0 423.542 3.773 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009507516 571263805 /nfs/dbraw/zinc/26/38/05/571263805.db2.gz KLSJBUWMFOIWFD-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CCOC(C)(C)C3)c(=O)oc2c1C ZINC000070666624 571272238 /nfs/dbraw/zinc/27/22/38/571272238.db2.gz BVPHKFAPAMLUEL-KRWDZBQOSA-N 0 0 413.514 3.981 50 30 biogenic HHEARN CC(=O)C1c2nc3ccccc3n2C(=O)[C@H](NC(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000009644741 571276133 /nfs/dbraw/zinc/27/61/33/571276133.db2.gz FBDGJYLEOZOVLA-XZOQPEGZSA-N 0 0 423.472 3.842 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009660429 571277185 /nfs/dbraw/zinc/27/71/85/571277185.db2.gz LHOCMOYRIONMMB-JLTOFOAXSA-N 0 0 407.861 3.751 50 30 HHEARN Cc1ccc(C(=O)N=C(Nc2ccccc2C)N2CCN(CCC#N)CC2)cc1F ZINC000033251283 571316006 /nfs/dbraw/zinc/31/60/06/571316006.db2.gz ZGJWUIJXFHMCGY-UHFFFAOYSA-N 0 0 407.493 3.582 50 30 HHEARN Cc1ccc(-n2nnnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000003262290 960479166 /nfs/dbraw/zinc/47/91/66/960479166.db2.gz AGWMRMAZTJCWPL-MOSHPQCFSA-N 0 0 405.527 3.943 50 30 HHEARN Cc1ccc(-n2nnnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1 ZINC000003262287 960479563 /nfs/dbraw/zinc/47/95/63/960479563.db2.gz AGWMRMAZTJCWPL-DEDYPNTBSA-N 0 0 405.527 3.943 50 30 HHEARN O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)C=Cc2ccccc2)CC1 ZINC000006305834 960880917 /nfs/dbraw/zinc/88/09/17/960880917.db2.gz NXYDKOXOPKWQBE-NTCAYCPXSA-N 0 0 402.491 3.995 50 30 HHEARN COc1cc(Br)c(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC ZINC000012810602 962329731 /nfs/dbraw/zinc/32/97/31/962329731.db2.gz BLZTTZBMFXAJCV-GQCTYLIASA-N 0 0 403.232 3.532 50 30 HHEARN C=CCCC(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@@H]1CCCO1 ZINC000020323816 963387387 /nfs/dbraw/zinc/38/73/87/963387387.db2.gz XDIWRBPAPQHYPJ-SFHVURJKSA-N 0 0 411.502 3.503 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000096450189 969043857 /nfs/dbraw/zinc/04/38/57/969043857.db2.gz NUAAZKHDQAPVCZ-FLIBITNWSA-N 0 0 408.479 3.868 50 30 HHEARN C/C=C\c1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc(OC)c1OC ZINC000096926228 969056798 /nfs/dbraw/zinc/05/67/98/969056798.db2.gz HWGNLRKMBOKJDJ-FOQNGQEVSA-N 0 0 400.456 3.854 50 30 HHEARN Cc1cc(C=NN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(C)n1C1CC1 ZINC000254445461 970573350 /nfs/dbraw/zinc/57/33/50/970573350.db2.gz ZHNHYZOTBVIRPR-OAQYLSRUSA-N 0 0 416.428 3.842 50 30 HHEARN Cc1cc(C=NN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(C)n1C1CC1 ZINC000254445453 970573372 /nfs/dbraw/zinc/57/33/72/970573372.db2.gz ZHNHYZOTBVIRPR-NRFANRHFSA-N 0 0 416.428 3.842 50 30 HHEARN COc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000254511255 970574228 /nfs/dbraw/zinc/57/42/28/970574228.db2.gz YJHMFTLRFLJXKL-UHFFFAOYSA-N 0 0 419.485 3.874 50 30 HHEARN S=C(NC[C@H]1CCCO1)NN=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000254568151 970575564 /nfs/dbraw/zinc/57/55/64/970575564.db2.gz YFBKNVPZLSZELQ-QGZVFWFLSA-N 0 0 411.556 3.578 50 30 HHEARN COc1cc(C=NOCC(=O)NCc2ccccc2)ccc1OCc1ccccc1 ZINC000263622635 970720919 /nfs/dbraw/zinc/72/09/19/970720919.db2.gz WWDYKCVYPYFUAL-UHFFFAOYSA-N 0 0 404.466 3.941 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2c3ccccc3CC[C@@H]2C)c1C#N ZINC000009945421 132344333 /nfs/dbraw/zinc/34/43/33/132344333.db2.gz PRMPYDXAKVGHSO-JXFKEZNVSA-N 0 0 406.530 3.935 50 30 HHEARN C[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C#N ZINC000010728255 132346447 /nfs/dbraw/zinc/34/64/47/132346447.db2.gz BMRPZMFOLUDPRR-OAHLLOKOSA-N 0 0 422.441 3.641 50 30 HHEARN CCOc1nc(N)c2c(N)nc(N3CCCCC3)c(C#N)c2c1Cc1ccc(C)cc1 ZINC000025777657 132487205 /nfs/dbraw/zinc/48/72/05/132487205.db2.gz XFDVHYJHXGBQEF-UHFFFAOYSA-N 0 0 416.529 3.954 50 30 HHEARN C#CCCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000014971007 518250469 /nfs/dbraw/zinc/25/04/69/518250469.db2.gz WCMGHXAUWPVDLK-OAQYLSRUSA-N 0 0 407.466 3.639 50 30 HHEARN C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 ZINC000030602833 518597300 /nfs/dbraw/zinc/59/73/00/518597300.db2.gz UXJVKQLYELXQGG-UHFFFAOYSA-N 0 0 404.557 3.533 50 30 HHEARN C=CCN(C(=O)/C=C/c1cn(Cc2ccccc2)nn1)c1nc2c(s1)CCCC2 ZINC000015609736 518729501 /nfs/dbraw/zinc/72/95/01/518729501.db2.gz OHDQVPYFKIMFJM-OUKQBFOZSA-N 0 0 405.527 3.894 50 30 HHEARN C=CCN(C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O)c1nc2c(s1)CCCC2 ZINC000022579695 518729996 /nfs/dbraw/zinc/72/99/96/518729996.db2.gz JHKZOTAKZSVGFA-UHFFFAOYSA-N 0 0 423.538 3.926 50 30 HHEARN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)c1ccccc1 ZINC000013683588 518844858 /nfs/dbraw/zinc/84/48/58/518844858.db2.gz YJULUHDKCLEFCY-ODAXIHTASA-N 0 0 412.489 3.639 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4cc(C)c(C)cc4o3)ccc2OCC1=O ZINC000032593408 518874547 /nfs/dbraw/zinc/87/45/47/518874547.db2.gz UKIAJYICFFBBOV-UHFFFAOYSA-N 0 0 404.422 3.574 50 30 HHEARN C=CCNC(=O)C1CCN(c2ncccc2NC(=O)Nc2ccc(CC)cc2)CC1 ZINC000033302959 518884076 /nfs/dbraw/zinc/88/40/76/518884076.db2.gz NULKRGOEENFSAR-UHFFFAOYSA-N 0 0 407.518 3.807 50 30 HHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@H]12 ZINC000035871936 518931220 /nfs/dbraw/zinc/93/12/20/518931220.db2.gz UDVQGFCQAZDHTN-PZJWPPBQSA-N 0 0 415.459 3.875 50 30 HHEARN C=CCOc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1 ZINC000055384217 519051774 /nfs/dbraw/zinc/05/17/74/519051774.db2.gz WHUOJVYBXJMAMC-OAQYLSRUSA-N 0 0 423.532 3.817 50 30 HHEARN C=CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1nnc(C)s1 ZINC000044085701 519150949 /nfs/dbraw/zinc/15/09/49/519150949.db2.gz XNZBCABZJNFZFN-UHFFFAOYSA-N 0 0 401.517 3.635 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2ccccc2Cl)c1=O ZINC000037558893 519156235 /nfs/dbraw/zinc/15/62/35/519156235.db2.gz SBGMTAOPXIGRDF-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(C)cc2)c1=O ZINC000037559021 519157747 /nfs/dbraw/zinc/15/77/47/519157747.db2.gz NSNRJIHOZCBEBP-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000029868789 519161444 /nfs/dbraw/zinc/16/14/44/519161444.db2.gz GOHRGGBZGSCHHU-UHFFFAOYSA-N 0 0 420.943 3.802 50 30 HHEARN C=CCn1c(C(=O)NC2CCCCCC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031356 519166422 /nfs/dbraw/zinc/16/64/22/519166422.db2.gz DOCLKGUVVJVSTQ-UHFFFAOYSA-N 0 0 403.548 3.530 50 30 HHEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000020568751 519366671 /nfs/dbraw/zinc/36/66/71/519366671.db2.gz UTQCHIGZXZNHSO-OAQYLSRUSA-N 0 0 422.447 3.889 50 30 HHEARN CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(O)c(Br)c1 ZINC000036612619 519370812 /nfs/dbraw/zinc/37/08/12/519370812.db2.gz MPMMGUHTPYADDR-KRWDZBQOSA-N 0 0 403.301 3.674 50 30 HHEARN CC(=O)Nc1ccc2nc(NC(=O)CCc3c(C)nn(CCC#N)c3C)sc2c1 ZINC000032760307 519734954 /nfs/dbraw/zinc/73/49/54/519734954.db2.gz DZEUUOQCHWUEFP-UHFFFAOYSA-N 0 0 410.503 3.553 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)C(C#N)(C#N)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC2=O ZINC000022034807 520252608 /nfs/dbraw/zinc/25/26/08/520252608.db2.gz HPZUCCSFDZYCEE-LBPRGKRZSA-N 0 0 407.382 3.582 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(OC)c(OCC)c2)C1=O ZINC000096919763 520536582 /nfs/dbraw/zinc/53/65/82/520536582.db2.gz HCWWECDGPIDDOW-XMHGGMMESA-N 0 0 409.438 3.921 50 30 HHEARN CCOc1cc(/C=C2\CN(C)C/C(=C/c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000033761623 520628253 /nfs/dbraw/zinc/62/82/53/520628253.db2.gz PBMBUAWFGIFNPL-OMYAATJGSA-N 0 0 409.482 3.877 50 30 HHEARN CCOc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000033351918 520967185 /nfs/dbraw/zinc/96/71/85/520967185.db2.gz NAQDYRBPYIRDRV-OXYYMIMUSA-N 0 0 413.499 3.568 50 30 HHEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(Br)cc1)N(C)CC3)OCO2 ZINC000036369895 521885091 /nfs/dbraw/zinc/88/50/91/521885091.db2.gz MSBUDITZCQPFCO-UHFFFAOYSA-N 0 0 416.271 3.898 50 30 biogenic HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H]3COc4ccccc4O3)c2)c1 ZINC000024990199 522191860 /nfs/dbraw/zinc/19/18/60/522191860.db2.gz LLXWGZSYWNKDPV-QHCPKHFHSA-N 0 0 413.429 3.652 50 30 HHEARN CNc1oc(-c2cc(S(=O)(=O)N(Cc3ccccc3)C(C)C)c(C)o2)nc1C#N ZINC000040267612 522724712 /nfs/dbraw/zinc/72/47/12/522724712.db2.gz GMHISXRMPKPICF-UHFFFAOYSA-N 0 0 414.487 3.756 50 30 HHEARN COc1ccc(-c2nnc(CSc3nncn3/N=C/c3ccccc3)o2)cc1OC ZINC000012371379 523254410 /nfs/dbraw/zinc/25/44/10/523254410.db2.gz ZAEHKLVGSFIVJU-SSDVNMTOSA-N 0 0 422.470 3.520 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccs1 ZINC000102713202 523273875 /nfs/dbraw/zinc/27/38/75/523273875.db2.gz IZIQOBBFXRACGI-GHNGSUTGSA-N 0 0 401.484 3.523 50 30 HHEARN CN=C(Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000102437137 523672655 /nfs/dbraw/zinc/67/26/55/523672655.db2.gz NNFIMWGPRBNWFI-MRXNPFEDSA-N 0 0 403.891 3.621 50 30 HHEARN CCc1cccc(C)c1-n1nnnc1C1(N(CC#N)N=O)C2CC3CC(C2)CC1C3 ZINC000035622320 524062048 /nfs/dbraw/zinc/06/20/48/524062048.db2.gz AVLXAOCCZKCKCR-UHFFFAOYSA-N 0 0 405.506 3.692 50 30 HHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)o1 ZINC000032123932 524321413 /nfs/dbraw/zinc/32/14/13/524321413.db2.gz PBLJDLOQTYXYQO-WADNSWHXSA-N 0 0 414.465 3.511 50 30 biogenic HHEARN Cc1ccccc1C(=O)N1CCN(CC(=O)Nc2nnc(-c3ccccc3)s2)CC1 ZINC000021704340 525048419 /nfs/dbraw/zinc/04/84/19/525048419.db2.gz UUZMMXKZERFOTF-UHFFFAOYSA-N 0 0 421.526 3.560 50 30 HHEARN Cc1cc(N2C[C@@H](C(=O)Nc3sccc3C#N)CC2=O)ccc1Br ZINC000032796455 525097508 /nfs/dbraw/zinc/09/75/08/525097508.db2.gz WJFJLXRIXZESII-LBPRGKRZSA-N 0 0 404.289 3.682 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200866 525233117 /nfs/dbraw/zinc/23/31/17/525233117.db2.gz NAIACXBLRNPUQF-NYHFZMIOSA-N 0 0 420.444 3.850 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3OC)C2)cc1 ZINC000018222932 525400039 /nfs/dbraw/zinc/40/00/39/525400039.db2.gz AQOJRIXMLFYRIZ-IVZQSRNASA-N 0 0 402.454 3.711 50 30 HHEARN CSc1c2c(N)c(C(=O)c3ccc(OC(F)F)cc3)sc2nc(N)c1C#N ZINC000020458739 525923971 /nfs/dbraw/zinc/92/39/71/525923971.db2.gz LLLKHXUMEMSEOG-UHFFFAOYSA-N 0 0 406.439 3.887 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973541 526135996 /nfs/dbraw/zinc/13/59/96/526135996.db2.gz ADJDTHUDMFFIKW-UHFFFAOYSA-N 0 0 419.529 3.795 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccccc1 ZINC000007564613 526449464 /nfs/dbraw/zinc/44/94/64/526449464.db2.gz ZOVPKRPKAXKQRB-ZHACJKMWSA-N 0 0 413.271 3.952 50 30 HHEARN N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CCCNC(=O)c1ccco1)CCCC2 ZINC000032818849 526530420 /nfs/dbraw/zinc/53/04/20/526530420.db2.gz ZYBLHYOHRJFCIS-UHFFFAOYSA-N 0 0 416.481 3.969 50 30 HHEARN O=C(CON=C1CCN(c2ncccn2)CC1)Nc1ccc(-c2ccccc2)cc1 ZINC000040105312 526942638 /nfs/dbraw/zinc/94/26/38/526942638.db2.gz VDQBKZKFFVEBFQ-UHFFFAOYSA-N 0 0 401.470 3.755 50 30 HHEARN O=C(Cn1c(=O)oc2ccccc21)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1 ZINC000032988008 527499956 /nfs/dbraw/zinc/49/99/56/527499956.db2.gz DAYSKVJXOLWVRT-UHFFFAOYSA-N 0 0 415.862 3.947 50 30 HHEARN Cc1nn(-c2ccccc2)c(CSc2nnnn2-c2cccc(C)c2C)c1C#N ZINC000032745424 527546234 /nfs/dbraw/zinc/54/62/34/527546234.db2.gz VBTUKSGZWVHIAN-UHFFFAOYSA-N 0 0 401.499 3.937 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccccc1F ZINC000032973670 527622342 /nfs/dbraw/zinc/62/23/42/527622342.db2.gz FJHKOSOEQYHWMG-UHFFFAOYSA-N 0 0 411.456 3.756 50 30 HHEARN O=C(/C=C\c1ccc(OC(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033473406 527654694 /nfs/dbraw/zinc/65/46/94/527654694.db2.gz YIKLQAQEBGZXHO-XGICHPGQSA-N 0 0 407.438 3.969 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Cl)c2)o1 ZINC000000702756 557062456 /nfs/dbraw/zinc/06/24/56/557062456.db2.gz PATGTGZENOSISQ-CRAIPNDOSA-N 0 0 401.846 3.999 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000000797840 557083667 /nfs/dbraw/zinc/08/36/67/557083667.db2.gz XSXOXRUQLHIOMC-GOSISDBHSA-N 0 0 409.825 3.810 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1 ZINC000000808737 557087179 /nfs/dbraw/zinc/08/71/79/557087179.db2.gz CNNSCJDACOPSNX-VGSWGCGISA-N 0 0 404.466 3.625 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC ZINC000000815909 557090419 /nfs/dbraw/zinc/09/04/19/557090419.db2.gz IPBSQTWWNGINBA-LPLGYCIKSA-N 0 0 422.481 3.935 50 30 HHEARN O=c1c2c3ccc(Br)c(OC[C@@H]4CO4)c3sc2nc2n1CCCCC2 ZINC000000850547 557101037 /nfs/dbraw/zinc/10/10/37/557101037.db2.gz VRYPJKRNNSSVMI-JTQLQIEISA-N 0 0 421.316 3.878 50 30 HHEARN COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C ZINC000000884472 557110858 /nfs/dbraw/zinc/11/08/58/557110858.db2.gz YCCALGFHIHTVLB-BWORXHKJSA-N 0 0 403.891 3.939 50 30 HHEARN COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC(C)=O ZINC000001092362 557177463 /nfs/dbraw/zinc/17/74/63/557177463.db2.gz HPXTWMJBLNECGS-PXLXIMEGSA-N 0 0 416.499 3.546 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC ZINC000001107214 557180423 /nfs/dbraw/zinc/18/04/23/557180423.db2.gz GQTAKHZAYOMMGM-QGZVFWFLSA-N 0 0 406.276 3.599 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000001117838 557188784 /nfs/dbraw/zinc/18/87/84/557188784.db2.gz QCOQSMIZCWYEQK-PZJWPPBQSA-N 0 0 424.472 3.649 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(N(C)C)cc1 ZINC000001440240 557263508 /nfs/dbraw/zinc/26/35/08/557263508.db2.gz TVSVFLFXWQDJOI-XDCJIHQESA-N 0 0 405.498 3.984 50 30 HHEARN COc1ccc(Br)cc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000001475888 557269850 /nfs/dbraw/zinc/26/98/50/557269850.db2.gz BWSHIEVUEFRRLO-VXLYETTFSA-N 0 0 419.304 3.799 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002055411 557302359 /nfs/dbraw/zinc/30/23/59/557302359.db2.gz CQDIWAPRONQFCI-FQEVSTJZSA-N 0 0 415.486 3.634 50 30 HHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1 ZINC000002069383 557306594 /nfs/dbraw/zinc/30/65/94/557306594.db2.gz ZBBGTHLZTQZNQY-OAQYLSRUSA-N 0 0 413.514 3.879 50 30 HHEARN COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccccc2)cc1OC ZINC000002260537 557332135 /nfs/dbraw/zinc/33/21/35/557332135.db2.gz IAYPTIZHXYIFHT-UHFFFAOYSA-N 0 0 405.458 3.640 50 30 HHEARN O=c1c(C=[NH+]Cc2ccc(F)cc2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000002490598 557352049 /nfs/dbraw/zinc/35/20/49/557352049.db2.gz QVKQJXASHZYPBE-AUEPDCJTSA-N 0 0 408.311 3.851 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)c(OC)c1 ZINC000002546745 557355827 /nfs/dbraw/zinc/35/58/27/557355827.db2.gz FLWXOMLHQTZDKA-VXLYETTFSA-N 0 0 419.304 3.896 50 30 HHEARN O=[N+]([O-])c1ccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)cc1 ZINC000002684290 557367559 /nfs/dbraw/zinc/36/75/59/557367559.db2.gz IOBLYJWKJWCOTA-RQZCQDPDSA-N 0 0 404.249 3.787 50 30 HHEARN CCN=C(Nc1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000002729092 557371339 /nfs/dbraw/zinc/37/13/39/557371339.db2.gz LHDQOPCEOICCFL-SFHVURJKSA-N 0 0 415.490 3.887 50 30 HHEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1 ZINC000002871680 557415214 /nfs/dbraw/zinc/41/52/14/557415214.db2.gz YAJUVUWSLQDWEM-NRFANRHFSA-N 0 0 416.399 3.623 50 30 HHEARN Brc1ccc(OCCn2cc(/C=N/n3cnnc3)c3ccccc32)cc1 ZINC000002970459 557432530 /nfs/dbraw/zinc/43/25/30/557432530.db2.gz SETVONDIFFPVAE-FOKLQQMPSA-N 0 0 410.275 3.957 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br ZINC000002981074 557435362 /nfs/dbraw/zinc/43/53/62/557435362.db2.gz IALMYWZDHJIASW-GOSISDBHSA-N 0 0 420.303 3.607 50 30 HHEARN CCc1ccc(CC)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)c1 ZINC000002986710 557436871 /nfs/dbraw/zinc/43/68/71/557436871.db2.gz DZVNDTZQYLOLMJ-UHFFFAOYSA-N 0 0 409.463 3.881 50 30 HHEARN CN1O[C@@H](COS(=O)(=O)c2ccc(Cl)cc2)CC12C1CC3CC(C1)CC2C3 ZINC000003096578 557446001 /nfs/dbraw/zinc/44/60/01/557446001.db2.gz GGENMVONKZAQHL-INIMBPLVSA-N 0 0 411.951 3.876 50 30 HHEARN CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004060822 557508339 /nfs/dbraw/zinc/50/83/39/557508339.db2.gz HVXMRRNLIRZAPD-NRFANRHFSA-N 0 0 413.514 3.879 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000004312282 557539708 /nfs/dbraw/zinc/53/97/08/557539708.db2.gz VIQKGIHJQMFAPV-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1OC ZINC000004502295 557560649 /nfs/dbraw/zinc/56/06/49/557560649.db2.gz FTSWNAADKVSIQY-SPLOXXLWSA-N 0 0 406.442 3.612 50 30 HHEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004624803 557573829 /nfs/dbraw/zinc/57/38/29/557573829.db2.gz UIGNIFYCJZNATB-NRFANRHFSA-N 0 0 413.514 3.964 50 30 HHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1 ZINC000004699862 557583403 /nfs/dbraw/zinc/58/34/03/557583403.db2.gz ZBUIEDRPIUDZGI-GOTYSUTNSA-N 0 0 413.474 3.981 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c(OC)c1 ZINC000004716073 557586090 /nfs/dbraw/zinc/58/60/90/557586090.db2.gz CBFWWQCWCPJSDF-KRWDZBQOSA-N 0 0 400.504 3.675 50 30 HHEARN COc1ccc(C(=N)NOC(=O)c2c(C)onc2-c2ccccc2Cl)cc1OC ZINC000004810715 557600402 /nfs/dbraw/zinc/60/04/02/557600402.db2.gz USHNXZAJLJZIKS-UHFFFAOYSA-N 0 0 415.833 3.798 50 30 HHEARN CC(C)(C)Nc1nc(N=NCc2ccc3c(c2)OCO3)nc(NCc2ccccc2)n1 ZINC000005015285 557625921 /nfs/dbraw/zinc/62/59/21/557625921.db2.gz GDGIZWJZVORFLE-ZMOGYAJESA-N 0 0 419.489 3.869 50 30 HHEARN COc1ccc(C(=N)NOC(=O)c2cc(Br)ccc2Cl)cc1OC ZINC000005059851 557632323 /nfs/dbraw/zinc/63/23/23/557632323.db2.gz JVPKSICUAYDIJY-UHFFFAOYSA-N 0 0 413.655 3.597 50 30 HHEARN C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1 ZINC000005102421 557636159 /nfs/dbraw/zinc/63/61/59/557636159.db2.gz IKRVHLFAAZPPPA-CVKSISIWSA-N 0 0 422.485 3.754 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccs2)cc1 ZINC000005408544 557651692 /nfs/dbraw/zinc/65/16/92/557651692.db2.gz FGSUAAQEBOFXEG-QFBILLFUSA-N 0 0 413.495 3.904 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000005593666 557663812 /nfs/dbraw/zinc/66/38/12/557663812.db2.gz XYRAZJLBAGEEJL-IBGZPJMESA-N 0 0 405.841 3.909 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000005595690 557663949 /nfs/dbraw/zinc/66/39/49/557663949.db2.gz VSABBQOKGMBAPR-AZUAARDMSA-N 0 0 411.429 3.592 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864451 557677954 /nfs/dbraw/zinc/67/79/54/557677954.db2.gz HEGOJILFEHWNDA-MRXNPFEDSA-N 0 0 410.543 3.758 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1 ZINC000006381236 557700801 /nfs/dbraw/zinc/70/08/01/557700801.db2.gz QTPNFUYRMCEHSD-NYHFZMIOSA-N 0 0 421.493 3.797 50 30 HHEARN CN=C(Nc1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000006691758 557715317 /nfs/dbraw/zinc/71/53/17/557715317.db2.gz NNFIMWGPRBNWFI-INIZCTEOSA-N 0 0 403.891 3.621 50 30 HHEARN O=C(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCCC1 ZINC000003028081 557782784 /nfs/dbraw/zinc/78/27/84/557782784.db2.gz NTSZSUHUGKHJJN-UHFFFAOYSA-N 0 0 424.332 3.553 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000022732362 557806962 /nfs/dbraw/zinc/80/69/62/557806962.db2.gz DZHQWXAAAHSTJW-OAHLLOKOSA-N 0 0 423.947 3.845 50 30 HHEARN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc2ccccc21 ZINC000011690105 558270010 /nfs/dbraw/zinc/27/00/10/558270010.db2.gz UBEJOKYDDFOGFX-PPRFWAEMSA-N 0 0 404.451 3.912 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000019770141 558279206 /nfs/dbraw/zinc/27/92/06/558279206.db2.gz RWXXNOBIUKOFAW-UZUQRXQVSA-N 0 0 419.477 3.935 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 ZINC000019770387 558279378 /nfs/dbraw/zinc/27/93/78/558279378.db2.gz HRJLSSUOFSXQSB-FQEVSTJZSA-N 0 0 400.544 3.982 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N2CCOCC2)cc1 ZINC000019866104 558298855 /nfs/dbraw/zinc/29/88/55/558298855.db2.gz UBOYBACGFHNSCL-JOCHJYFZSA-N 0 0 424.541 3.690 50 30 HHEARN Cc1nc(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc1C(=O)N(C)C ZINC000020343266 558356119 /nfs/dbraw/zinc/35/61/19/558356119.db2.gz KVUWAZTYRRUGBN-UHFFFAOYSA-N 0 0 400.548 3.696 50 30 HHEARN COc1cc(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)c1O ZINC000020500914 558380785 /nfs/dbraw/zinc/38/07/85/558380785.db2.gz KPSACHHLTNWRCL-UHFFFAOYSA-N 0 0 418.287 3.864 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000012385071 558393959 /nfs/dbraw/zinc/39/39/59/558393959.db2.gz FFCUXHPVMCBGKC-FOPRYUNUSA-N 0 0 407.426 3.826 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1 ZINC000012480988 558423515 /nfs/dbraw/zinc/42/35/15/558423515.db2.gz VWLLERGNWRVLRL-MRXNPFEDSA-N 0 0 402.244 3.666 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000012487722 558423623 /nfs/dbraw/zinc/42/36/23/558423623.db2.gz BWYSYMNGUOVXTR-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000013131061 558520143 /nfs/dbraw/zinc/52/01/43/558520143.db2.gz CYXXTXTVPQUQID-IBGZPJMESA-N 0 0 422.872 3.600 50 30 HHEARN Cc1ccccc1N1C(=O)C[C@@H](SC(=N)NN=Cc2ccc(Cl)cc2)C1=O ZINC000013303557 558529685 /nfs/dbraw/zinc/52/96/85/558529685.db2.gz INBQTTGXTNTEKQ-CNPYVQQSSA-N 0 0 400.891 3.572 50 30 HHEARN C/C(=N\NC(N)=S)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000013469820 558533659 /nfs/dbraw/zinc/53/36/59/558533659.db2.gz QHVRCHSDKXCBMS-NUGSKGIGSA-N 0 0 402.829 3.890 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000013549637 558538661 /nfs/dbraw/zinc/53/86/61/558538661.db2.gz WEXIASGFPKBDOY-OAQYLSRUSA-N 0 0 424.497 3.650 50 30 HHEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCCS(=O)(=O)c1ccccc1 ZINC000010888370 558543506 /nfs/dbraw/zinc/54/35/06/558543506.db2.gz AGFXRBILOBQCGG-UHFFFAOYSA-N 0 0 420.943 3.802 50 30 HHEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)c1 ZINC000013692696 558574244 /nfs/dbraw/zinc/57/42/44/558574244.db2.gz WBFOCUZOVGNHKK-FIJRTHIRSA-N 0 0 423.465 3.651 50 30 HHEARN COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)/C2=N/NC(=S)Nc1ccccc1 ZINC000013777519 558592704 /nfs/dbraw/zinc/59/27/04/558592704.db2.gz VBKFULYXELGTGT-HKOYGPOVSA-N 0 0 406.511 3.928 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)N(C)CC(=O)Nc1ccc(F)cc1 ZINC000004492839 558610032 /nfs/dbraw/zinc/61/00/32/558610032.db2.gz RNTVNQZOPFQYNK-UHFFFAOYSA-N 0 0 412.490 3.551 50 30 HHEARN CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1[C@@H](CC)N(C)C ZINC000004494770 558610181 /nfs/dbraw/zinc/61/01/81/558610181.db2.gz CSHCOXPBMBQTDY-QGZVFWFLSA-N 0 0 400.552 3.693 50 30 HHEARN COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1 ZINC000004516888 558639187 /nfs/dbraw/zinc/63/91/87/558639187.db2.gz XLIHOZPTLSOPNE-UHFFFAOYSA-N 0 0 406.442 3.742 50 30 HHEARN N#CCOc1ccccc1C1=NO[C@@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)c1ccccc1 ZINC000015971995 558764676 /nfs/dbraw/zinc/76/46/76/558764676.db2.gz PQYTZKZEVIYKPE-SQJMNOBHSA-N 0 0 423.428 3.670 50 30 HHEARN COC(=S)N=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000016671647 558798667 /nfs/dbraw/zinc/79/86/67/558798667.db2.gz SQHBKZRFYBMAFR-UHFFFAOYSA-N 0 0 413.318 3.517 50 30 HHEARN Cc1cc(C)c(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)c(C)c1 ZINC000017082577 558814666 /nfs/dbraw/zinc/81/46/66/558814666.db2.gz VYTPYXQPBLIWDW-SSDVNMTOSA-N 0 0 402.907 3.968 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000017112963 558822775 /nfs/dbraw/zinc/82/27/75/558822775.db2.gz UKVOJCCRSSPRHI-HXUWFJFHSA-N 0 0 413.445 3.758 50 30 HHEARN COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(C)cc1 ZINC000004670374 558880907 /nfs/dbraw/zinc/88/09/07/558880907.db2.gz GGKKGQNQLVQCNO-LSFURLLWSA-N 0 0 401.264 3.819 50 30 HHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1ccc(C)c(F)c1)C2 ZINC000097941903 558947720 /nfs/dbraw/zinc/94/77/20/558947720.db2.gz YNDUEVNVEZKWBQ-QHCPKHFHSA-N 0 0 410.493 3.691 50 30 HHEARN CCNc1ncc(-c2cc(C(=O)N3CCC[C@@H](C#N)C3)c3ccc(F)cc3n2)cn1 ZINC000063834127 558959062 /nfs/dbraw/zinc/95/90/62/558959062.db2.gz COHSWLZURIEMSN-AWEZNQCLSA-N 0 0 404.449 3.638 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(OC)c1 ZINC000004736347 559035612 /nfs/dbraw/zinc/03/56/12/559035612.db2.gz BXONISBHSLJPHQ-UHFFFAOYSA-N 0 0 415.544 3.944 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc2c(c1)OCO2 ZINC000004736413 559035823 /nfs/dbraw/zinc/03/58/23/559035823.db2.gz BBVPTZVMZLFJEA-UHFFFAOYSA-N 0 0 408.483 3.899 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cccc(C)c1 ZINC000004736466 559035874 /nfs/dbraw/zinc/03/58/74/559035874.db2.gz HYRQZDQFACIECB-GFCCVEGCSA-N 0 0 400.533 3.719 50 30 HHEARN COc1cccc(C(=O)/N=C(/OC(C)C)N(C)CCc2ccc(OC)c(OC)c2)c1 ZINC000004763011 559054242 /nfs/dbraw/zinc/05/42/42/559054242.db2.gz WMZKIQCDFOPOQZ-WCWDXBQESA-N 0 0 414.502 3.808 50 30 biogenic HHEARN N#Cc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)cc1 ZINC000011613138 559113895 /nfs/dbraw/zinc/11/38/95/559113895.db2.gz QEKAZSPEGOYHOT-UHFFFAOYSA-N 0 0 417.490 3.558 50 30 HHEARN O=C(Nc1ccc(O)cc1)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F ZINC000097950871 559124903 /nfs/dbraw/zinc/12/49/03/559124903.db2.gz WFXSPTAOTYGKIN-UHFFFAOYSA-N 0 0 416.171 3.627 50 30 HHEARN CCN=C(Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000100578150 559136769 /nfs/dbraw/zinc/13/67/69/559136769.db2.gz LHDQOPCEOICCFL-GOSISDBHSA-N 0 0 415.490 3.887 50 30 HHEARN CCOc1ncccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 ZINC000014080094 559149186 /nfs/dbraw/zinc/14/91/86/559149186.db2.gz OUCYVYXUJYXPAQ-UHFFFAOYSA-N 0 0 418.453 3.555 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)n1C1CC1)CCC2 ZINC000014160148 559154386 /nfs/dbraw/zinc/15/43/86/559154386.db2.gz RSPDFGWXCAILRI-UHFFFAOYSA-N 0 0 422.539 3.828 50 30 HHEARN Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1[N+](=O)[O-] ZINC000004873933 559194943 /nfs/dbraw/zinc/19/49/43/559194943.db2.gz WGBREGBZIVAMTJ-NSHDSACASA-N 0 0 401.492 3.885 50 30 HHEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)cc3)S2)cc1 ZINC000100361341 559197643 /nfs/dbraw/zinc/19/76/43/559197643.db2.gz HLDOHMYNYHGXEW-UFIXSJTLSA-N 0 0 403.891 3.939 50 30 HHEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2ccc(OC)cc2OC)cc1 ZINC000004889018 559197771 /nfs/dbraw/zinc/19/77/71/559197771.db2.gz QSRXJMXEEWAELQ-LKBKUHMJSA-N 0 0 413.499 3.566 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000100439915 559200893 /nfs/dbraw/zinc/20/08/93/559200893.db2.gz ZEPIQZLDQFUKQB-LFVOPCPISA-N 0 0 401.378 3.616 50 30 HHEARN C[C@@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C[C@@H](C)O1 ZINC000004918175 559204527 /nfs/dbraw/zinc/20/45/27/559204527.db2.gz ZJORNFSJPJWOKN-HZPDHXFCSA-N 0 0 410.495 3.502 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)cc1OCc1ccccc1 ZINC000004926035 559207849 /nfs/dbraw/zinc/20/78/49/559207849.db2.gz SNEPSTGQMSDAHG-WSDLNYQXSA-N 0 0 420.498 3.735 50 30 HHEARN COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1 ZINC000004936433 559210007 /nfs/dbraw/zinc/21/00/07/559210007.db2.gz OXHQWKDAUFNWNW-KCYYQMQCSA-N 0 0 401.463 3.697 50 30 HHEARN C=CCOc1cccc(C(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1 ZINC000004943909 559214595 /nfs/dbraw/zinc/21/45/95/559214595.db2.gz ZKJLJEKGJPYGCM-UHFFFAOYSA-N 0 0 409.442 3.591 50 30 HHEARN C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)C1 ZINC000004980335 559222856 /nfs/dbraw/zinc/22/28/56/559222856.db2.gz LYSPEWAQMDSEGE-GUYLDNPGSA-N 0 0 410.495 3.671 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2O)nc2sc(C)c(C)c2c1=O ZINC000005017265 559228621 /nfs/dbraw/zinc/22/86/21/559228621.db2.gz FMRVNRCXBOPREJ-UHFFFAOYSA-N 0 0 401.513 3.697 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccccc2F)CCCC1 ZINC000005018770 559229020 /nfs/dbraw/zinc/22/90/20/559229020.db2.gz CABYPRAGKLVEHI-UHFFFAOYSA-N 0 0 411.389 3.599 50 30 HHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1cccc(F)c1 ZINC000005106767 559245975 /nfs/dbraw/zinc/24/59/75/559245975.db2.gz NDNGSAGOUSLDSS-UHFFFAOYSA-N 0 0 408.458 3.934 50 30 HHEARN CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(/Cl)CC)cc1)C(F)(F)F ZINC000100678938 559254589 /nfs/dbraw/zinc/25/45/89/559254589.db2.gz XEHFWYXEEFGGSM-VRCTWVPOSA-N 0 0 410.776 3.535 50 30 HHEARN CCOc1ccc(N2C(=O)[C@@H](C)S/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000011859731 559263274 /nfs/dbraw/zinc/26/32/74/559263274.db2.gz IRFVOVXYICBEAQ-BVGIJJTOSA-N 0 0 404.513 3.607 50 30 HHEARN CCOc1cc(CN=NC(=S)NCc2ccccc2)cc(Br)c1O ZINC000011903717 559265804 /nfs/dbraw/zinc/26/58/04/559265804.db2.gz RFKUNALDNPHWSJ-RGVLZGJSSA-N 0 0 408.321 3.963 50 30 HHEARN COc1cc(OC)c(C2=CCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)c(OC)c1 ZINC000011918452 559268085 /nfs/dbraw/zinc/26/80/85/559268085.db2.gz WKGNILDNGFWJEJ-INIZCTEOSA-N 0 0 422.481 3.667 50 30 HHEARN Cc1nc(SCC(=O)N(C)Cc2ccco2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000024193878 559276975 /nfs/dbraw/zinc/27/69/75/559276975.db2.gz COLICTRZJPCCJA-UHFFFAOYSA-N 0 0 420.494 3.858 50 30 HHEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccc(Cl)c(C(F)(F)F)c2)CC1=O ZINC000005214022 560542523 /nfs/dbraw/zinc/54/25/23/560542523.db2.gz YTMKNUYWVQJEIN-UHFFFAOYSA-N 0 0 406.795 3.962 50 30 HHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000005267742 560554263 /nfs/dbraw/zinc/55/42/63/560554263.db2.gz MFIBFXQBWYXXGR-HYLQGWQCSA-N 0 0 412.964 3.522 50 30 HHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000005270208 560560527 /nfs/dbraw/zinc/56/05/27/560560527.db2.gz YQFZAIUPLRFKOM-VXAPJYQHSA-N 0 0 412.964 3.522 50 30 HHEARN Cc1sc2[nH]c(SCC(=O)N(C)CCC#N)nc(=O)c2c1-c1ccc(F)cc1 ZINC000005270661 560560878 /nfs/dbraw/zinc/56/08/78/560560878.db2.gz BIMIYQNWRYWAOS-UHFFFAOYSA-N 0 0 416.503 3.563 50 30 HHEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1 ZINC000005347703 560570767 /nfs/dbraw/zinc/57/07/67/560570767.db2.gz GBMYVSKHMSYYIT-FQEVSTJZSA-N 0 0 416.437 3.704 50 30 HHEARN COc1cccc2ccc(CN=Nc3ncnc4c3ncn4Cc3ccccc3)nc21 ZINC000005390572 560581949 /nfs/dbraw/zinc/58/19/49/560581949.db2.gz HSSHUGHHUQHSFK-KKMKTNMSSA-N 0 0 409.453 3.877 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1 ZINC000005408618 560583664 /nfs/dbraw/zinc/58/36/64/560583664.db2.gz BCOGJKIJSSZROU-OAQYLSRUSA-N 0 0 415.449 3.654 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)c1 ZINC000005409137 560583774 /nfs/dbraw/zinc/58/37/74/560583774.db2.gz CQTSXTAMSVPGRL-HXUWFJFHSA-N 0 0 404.422 3.770 50 30 HHEARN C[C@@H]1c2cc3c(cc2CCN1CC(=O)Nc1cc(Cl)ccc1C#N)OCCCO3 ZINC000005450741 560590014 /nfs/dbraw/zinc/59/00/14/560590014.db2.gz WXQLORWPBXGBAE-CQSZACIVSA-N 0 0 411.889 3.931 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000005465732 560592078 /nfs/dbraw/zinc/59/20/78/560592078.db2.gz LBZYANIVSLCRAV-OAQYLSRUSA-N 0 0 419.481 3.705 50 30 HHEARN Cn1c(=O)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)cc1C(F)(F)F ZINC000136524310 560596651 /nfs/dbraw/zinc/59/66/51/560596651.db2.gz KDDPEIYKBRBECT-UHFFFAOYSA-N 0 0 406.204 3.593 50 30 HHEARN C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1 ZINC000005505083 560598640 /nfs/dbraw/zinc/59/86/40/560598640.db2.gz TZMWUVQFBFMWSN-FQEVSTJZSA-N 0 0 420.538 3.823 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)c3c(C)[nH]c4ccccc43)cc2C1=O ZINC000005569697 560616893 /nfs/dbraw/zinc/61/68/93/560616893.db2.gz PPAOMJGKLOHZGU-CQSZACIVSA-N 0 0 416.433 3.687 50 30 HHEARN Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000005579479 560624357 /nfs/dbraw/zinc/62/43/57/560624357.db2.gz ZOWBOPQYQYYWGM-UHFFFAOYSA-N 0 0 415.569 3.620 50 30 HHEARN CN(C(=O)COC(=O)c1cc(Br)ccc1Cl)C1(C#N)CCCCC1 ZINC000005652602 560637025 /nfs/dbraw/zinc/63/70/25/560637025.db2.gz CWSRQJZTVYTUNC-UHFFFAOYSA-N 0 0 413.699 3.944 50 30 HHEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000017750198 560725448 /nfs/dbraw/zinc/72/54/48/560725448.db2.gz CCIDEZDQNZCDIP-SOLBZPMBSA-N 0 0 410.518 3.830 50 30 HHEARN O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N/OCc1ccc(C(F)(F)F)cc1 ZINC000005668844 560749963 /nfs/dbraw/zinc/74/99/63/560749963.db2.gz ZCXFSGQWTAFNFC-YPSWTLFGSA-N 0 0 416.399 3.923 50 30 HHEARN C=CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccccc1S(C)(=O)=O ZINC000101041722 560767039 /nfs/dbraw/zinc/76/70/39/560767039.db2.gz UISHDMKHUADJQS-ZZEZOPTASA-N 0 0 406.916 3.687 50 30 HHEARN Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1N=Cc1cc(Br)ccc1O ZINC000101057389 560767963 /nfs/dbraw/zinc/76/79/63/560767963.db2.gz REOMSWAEVOYBOC-KAUTYAIWSA-N 0 0 412.247 3.627 50 30 HHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1 ZINC000018082188 560774917 /nfs/dbraw/zinc/77/49/17/560774917.db2.gz OLILHTIXUNUAGT-OAQYLSRUSA-N 0 0 418.453 3.905 50 30 HHEARN O=c1[nH][nH]c2c1[C@@H](c1ccc3c(c1)OCO3)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196475 560782570 /nfs/dbraw/zinc/78/25/70/560782570.db2.gz BOYVOTHHSWVYHS-GTNSWQLSSA-N 0 0 407.451 3.864 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000018200422 560782996 /nfs/dbraw/zinc/78/29/96/560782996.db2.gz RXZQCXSQLCTWGA-IBGZPJMESA-N 0 0 413.477 3.931 50 30 HHEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)c1OC ZINC000018197645 560783441 /nfs/dbraw/zinc/78/34/41/560783441.db2.gz RCLXBMLTNAGKJS-BLVKFPJESA-N 0 0 408.483 3.773 50 30 HHEARN COC(=O)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1 ZINC000101346304 560793241 /nfs/dbraw/zinc/79/32/41/560793241.db2.gz PGLICNVVJATWIT-UHFFFAOYSA-N 0 0 415.449 3.533 50 30 biogenic HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000102517008 560815474 /nfs/dbraw/zinc/81/54/74/560815474.db2.gz QVPNGZADSVRMSU-MRJHHRETSA-N 0 0 409.482 3.770 50 30 HHEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000102661212 560819334 /nfs/dbraw/zinc/81/93/34/560819334.db2.gz CQLOXAKHFMNZFR-SJTPKYKMSA-N 0 0 412.964 3.522 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000102689651 560819910 /nfs/dbraw/zinc/81/99/10/560819910.db2.gz KVTNQJKJYFTXBY-WOOAAIBNSA-N 0 0 422.368 3.949 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102703012 560820374 /nfs/dbraw/zinc/82/03/74/560820374.db2.gz ZKBHCRVRBNQCTJ-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c(C)c1 ZINC000102709547 560820943 /nfs/dbraw/zinc/82/09/43/560820943.db2.gz WLVQFNPYBZCOPZ-JBCNATCCSA-N 0 0 424.497 3.637 50 30 HHEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102741655 560823649 /nfs/dbraw/zinc/82/36/49/560823649.db2.gz ILLHZOWRKXDHRX-MRJHHRETSA-N 0 0 411.417 3.845 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102804844 560826988 /nfs/dbraw/zinc/82/69/88/560826988.db2.gz XRXCQHHDHYDLLT-WOOAAIBNSA-N 0 0 406.463 3.774 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1C ZINC000102806327 560827276 /nfs/dbraw/zinc/82/72/76/560827276.db2.gz FXJKDLDXOVGMBW-YDJIHCHBSA-N 0 0 404.422 3.926 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102797427 560827971 /nfs/dbraw/zinc/82/79/71/560827971.db2.gz XVISSIVSXSIGBW-YDJIHCHBSA-N 0 0 404.422 3.695 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102799250 560828161 /nfs/dbraw/zinc/82/81/61/560828161.db2.gz XCRTXFRCCUWNRT-UYTDBDHRSA-N 0 0 410.253 3.963 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102800999 560828509 /nfs/dbraw/zinc/82/85/09/560828509.db2.gz LXBVDRLZGSCKHK-WOOAAIBNSA-N 0 0 401.378 3.616 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102875769 560830679 /nfs/dbraw/zinc/83/06/79/560830679.db2.gz DTRTYGZYEBXJRN-LFVOPCPISA-N 0 0 404.378 3.810 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000102858274 560831141 /nfs/dbraw/zinc/83/11/41/560831141.db2.gz IQMLRQNFBHTDPF-LFVOPCPISA-N 0 0 415.873 3.807 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102866361 560832691 /nfs/dbraw/zinc/83/26/91/560832691.db2.gz LJIMUWFYGPQLEN-MRJHHRETSA-N 0 0 407.466 3.628 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102877963 560833366 /nfs/dbraw/zinc/83/33/66/560833366.db2.gz FNWHTGOMFKCFPI-JBCNATCCSA-N 0 0 400.434 3.712 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 ZINC000102884604 560834067 /nfs/dbraw/zinc/83/40/67/560834067.db2.gz CXGUPVOLECBVML-GHNGSUTGSA-N 0 0 401.484 3.603 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000102926199 560834342 /nfs/dbraw/zinc/83/43/42/560834342.db2.gz WOXCYOFWPJLTAN-SELCWUDQSA-N 0 0 403.837 3.937 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102927466 560834438 /nfs/dbraw/zinc/83/44/38/560834438.db2.gz MAKUNYQOVPTZNL-YRMZEZPQSA-N 0 0 413.495 3.748 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000103098611 560838184 /nfs/dbraw/zinc/83/81/84/560838184.db2.gz WGADNLGYOQZNCF-WOOAAIBNSA-N 0 0 410.426 3.825 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)c1 ZINC000045940645 568421835 /nfs/dbraw/zinc/42/18/35/568421835.db2.gz TUZQTQKTNGKEPO-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N/C(=N/c2cccc(Cl)c2)NCc2ccncc2)c1 ZINC000045940657 568422006 /nfs/dbraw/zinc/42/20/06/568422006.db2.gz MZEJPRXYTUNGJG-UHFFFAOYSA-N 0 0 421.888 3.901 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1ccccn1 ZINC000046126045 568428586 /nfs/dbraw/zinc/42/85/86/568428586.db2.gz IGLMTSKZWYXRRJ-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN Cc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)cc1C ZINC000046126664 568428693 /nfs/dbraw/zinc/42/86/93/568428693.db2.gz MVPIHEKUMSWRDT-UHFFFAOYSA-N 0 0 416.481 3.868 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(OC)cc2)cc1 ZINC000046127851 568428900 /nfs/dbraw/zinc/42/89/00/568428900.db2.gz BITYDEHDYISCIG-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)c1 ZINC000046128286 568428978 /nfs/dbraw/zinc/42/89/78/568428978.db2.gz NSYCLEAOWVSORV-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1cccnc1 ZINC000046128321 568429057 /nfs/dbraw/zinc/42/90/57/568429057.db2.gz HXPTVHZYZJDRJS-UHFFFAOYSA-N 0 0 418.453 3.525 50 30 HHEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046128604 568429062 /nfs/dbraw/zinc/42/90/62/568429062.db2.gz TWIOIOJCTBPWRV-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccccc2C)ccc1C ZINC000046129350 568429108 /nfs/dbraw/zinc/42/91/08/568429108.db2.gz SQLLXPZLDWKSCO-IBGZPJMESA-N 0 0 408.502 3.639 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@H]2CCCO2)cc1Cl ZINC000046131375 568429410 /nfs/dbraw/zinc/42/94/10/568429410.db2.gz FOFAXIYDHAWWSX-MRXNPFEDSA-N 0 0 405.857 3.865 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@H]2CCCO2)cc1 ZINC000046133398 568429529 /nfs/dbraw/zinc/42/95/29/568429529.db2.gz LBDMKQHHPGISPY-LJQANCHMSA-N 0 0 411.502 3.643 50 30 HHEARN C=CCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100166965 568476268 /nfs/dbraw/zinc/47/62/68/568476268.db2.gz LTTPSVKYLBHXSR-SFHVURJKSA-N 0 0 413.861 3.701 50 30 HHEARN COc1ccc(Br)cc1COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000007323032 568478974 /nfs/dbraw/zinc/47/89/74/568478974.db2.gz LCGAFLOFHKUYFA-UHFFFAOYSA-N 0 0 403.232 3.667 50 30 HHEARN Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nc2n1 ZINC000000815232 568490124 /nfs/dbraw/zinc/49/01/24/568490124.db2.gz HRUFOKUREVQWJG-QMMMGPOBSA-N 0 0 402.430 3.681 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F ZINC000024929712 568490593 /nfs/dbraw/zinc/49/05/93/568490593.db2.gz WJQPUCSQXUFVQF-XIKOKIGWSA-N 0 0 407.344 3.944 50 30 HHEARN C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008231130 568495006 /nfs/dbraw/zinc/49/50/06/568495006.db2.gz QSNZDZFDFYLSAT-CYBMUJFWSA-N 0 0 411.333 3.595 50 30 HHEARN O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)NC(=O)NCc1ccccc1 ZINC000005779641 568532763 /nfs/dbraw/zinc/53/27/63/568532763.db2.gz GEQSHHPVQMIPQT-UHFFFAOYSA-N 0 0 406.413 3.666 50 30 HHEARN C=CCc1ccccc1OC[C@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020347339 568599665 /nfs/dbraw/zinc/59/96/65/568599665.db2.gz SAMUCOGWEOWWGS-OAQYLSRUSA-N 0 0 400.950 3.939 50 30 HHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccco2)C2CCCC2)CC1 ZINC000095462702 568621676 /nfs/dbraw/zinc/62/16/76/568621676.db2.gz CPYFSPZLDSEAPP-QHCPKHFHSA-N 0 0 424.520 3.572 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1C[C@H](OCc2ccccc2)C1(C)C ZINC000095467944 568624959 /nfs/dbraw/zinc/62/49/59/568624959.db2.gz DNSODRVMZGBCIF-SFTDATJTSA-N 0 0 408.498 3.723 50 30 HHEARN N#Cc1ccccc1Cn1c(=O)c2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000096097161 568689529 /nfs/dbraw/zinc/68/95/29/568689529.db2.gz BFBXFVPAIIJTPY-UHFFFAOYSA-N 0 0 421.504 3.643 50 30 HHEARN O=C1C[C@H](c2cccs2)CC2=Nc3nonc3N[C@H](c3ccc4c(c3)OCCO4)C12 ZINC000012390506 568694938 /nfs/dbraw/zinc/69/49/38/568694938.db2.gz JMJFPNHVPNITAX-CWTRNNRKSA-N 0 0 422.466 3.882 50 30 HHEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 ZINC000012418426 568718787 /nfs/dbraw/zinc/71/87/87/568718787.db2.gz BTQFOSBYVLASBR-UHFFFAOYSA-N 0 0 416.481 3.964 50 30 HHEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000012418329 568718812 /nfs/dbraw/zinc/71/88/12/568718812.db2.gz QRCAIKUSXZGCFI-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 ZINC000012418560 568718927 /nfs/dbraw/zinc/71/89/27/568718927.db2.gz FKEJOGSWJJUPBT-VAWYXSNFSA-N 0 0 414.465 3.688 50 30 HHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1 ZINC000012418532 568719080 /nfs/dbraw/zinc/71/90/80/568719080.db2.gz ZWNVNPAVGWRDEZ-UHFFFAOYSA-N 0 0 408.483 3.636 50 30 HHEARN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3cccs3)nc2C#N)CC1 ZINC000012418820 568719195 /nfs/dbraw/zinc/71/91/95/568719195.db2.gz UBFLBRXTTAGZIN-CMDGGOBGSA-N 0 0 420.494 3.749 50 30 HHEARN N#Cc1ccccc1CN1CCn2c(Cc3cccc(Br)c3)nnc2C1 ZINC000225675164 568724703 /nfs/dbraw/zinc/72/47/03/568724703.db2.gz BULIOXKTWAOMNW-UHFFFAOYSA-N 0 0 408.303 3.519 50 30 HHEARN N#Cc1cccc(CN2c3ccccc3S(=O)(=O)N(Cc3ccccc3)C2=O)c1 ZINC000021658085 568734933 /nfs/dbraw/zinc/73/49/33/568734933.db2.gz ODTRTRPSXVYQRX-UHFFFAOYSA-N 0 0 403.463 3.889 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1csc(-c2ccccc2)n1 ZINC000025087901 568749351 /nfs/dbraw/zinc/74/93/51/568749351.db2.gz GEYMJXWANDLFEZ-UHFFFAOYSA-N 0 0 416.510 3.590 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)cc1OC ZINC000000950974 568757075 /nfs/dbraw/zinc/75/70/75/568757075.db2.gz AWHDIXOKUPRQAS-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN N#Cc1cnn(-c2ccc(C(=O)OCc3csc(Br)c3)cc2)c1N ZINC000052135071 568758398 /nfs/dbraw/zinc/75/83/98/568758398.db2.gz MZTRCDGVCQUKLJ-UHFFFAOYSA-N 0 0 403.261 3.507 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21 ZINC000022613060 568771815 /nfs/dbraw/zinc/77/18/15/568771815.db2.gz JXIWMYGUWVHQOA-INIZCTEOSA-N 0 0 403.438 3.775 50 30 HHEARN CC(=O)Oc1cc(C(=O)Nc2cccc(C#N)c2)cc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000001144397 568772540 /nfs/dbraw/zinc/77/25/40/568772540.db2.gz YQAIODZJSNNJIG-UHFFFAOYSA-N 0 0 424.416 3.860 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Br)c1 ZINC000002503487 568777454 /nfs/dbraw/zinc/77/74/54/568777454.db2.gz QJZOCNIDICTHJG-INIZCTEOSA-N 0 0 421.316 3.829 50 30 HHEARN N#Cc1cc([N+](=O)[O-])c(NCCc2nccs2)cc1NCCc1nccs1 ZINC000225818758 568782465 /nfs/dbraw/zinc/78/24/65/568782465.db2.gz MVHAKIREZBQCNI-UHFFFAOYSA-N 0 0 400.489 3.689 50 30 HHEARN COc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OC(C)C ZINC000002621950 568787999 /nfs/dbraw/zinc/78/79/99/568787999.db2.gz PHIALCWVGBZGFC-UHFFFAOYSA-N 0 0 402.834 3.803 50 30 HHEARN COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2C(C)C)cc1 ZINC000002637544 568792684 /nfs/dbraw/zinc/79/26/84/568792684.db2.gz QORXPMMVTVRELU-HXUWFJFHSA-N 0 0 401.536 3.681 50 30 HHEARN C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccncc1 ZINC000002642819 568794074 /nfs/dbraw/zinc/79/40/74/568794074.db2.gz CYQUDUAFCTVJHG-LJQANCHMSA-N 0 0 405.527 3.812 50 30 HHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N ZINC000012521586 568841833 /nfs/dbraw/zinc/84/18/33/568841833.db2.gz VJMDNSFAVOYGPO-UHFFFAOYSA-N 0 0 418.409 3.670 50 30 HHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 ZINC000019137745 568852560 /nfs/dbraw/zinc/85/25/60/568852560.db2.gz WIZNLMPSCDSPHH-OAQYLSRUSA-N 0 0 416.481 3.564 50 30 HHEARN C=CCOc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000012552506 568854363 /nfs/dbraw/zinc/85/43/63/568854363.db2.gz GFWDWWDXVUKSAC-UHFFFAOYSA-N 0 0 401.850 3.775 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2sccc2c1=O ZINC000003342299 568855617 /nfs/dbraw/zinc/85/56/17/568855617.db2.gz LPGRGESTWPVFFG-UHFFFAOYSA-N 0 0 416.915 3.900 50 30 HHEARN N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1 ZINC000003221748 568863583 /nfs/dbraw/zinc/86/35/83/568863583.db2.gz XSSPMGDJUKDRMH-UHFFFAOYSA-N 0 0 412.474 3.988 50 30 HHEARN C=CCn1c(SCC(=O)NCC2CCCCC2)nc2sc(CC)cc2c1=O ZINC000003254100 568868349 /nfs/dbraw/zinc/86/83/49/568868349.db2.gz BZTLMFIJAWVXTR-UHFFFAOYSA-N 0 0 405.589 3.995 50 30 HHEARN CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s1 ZINC000003314881 568879019 /nfs/dbraw/zinc/87/90/19/568879019.db2.gz CNESDHQEANMEQP-SFHVURJKSA-N 0 0 405.549 3.827 50 30 HHEARN O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1Nc1ccc(Br)cc1 ZINC000004063182 568881692 /nfs/dbraw/zinc/88/16/92/568881692.db2.gz DQTGULYEECDRLO-XLNRJJMWSA-N 0 0 413.271 3.977 50 30 HHEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCn3cccc3[C@@H]2C)cc1 ZINC000012642485 568885321 /nfs/dbraw/zinc/88/53/21/568885321.db2.gz XJMQCPDWRNADPE-SFHVURJKSA-N 0 0 417.513 3.791 50 30 HHEARN CN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1 ZINC000003413602 568898722 /nfs/dbraw/zinc/89/87/22/568898722.db2.gz PJQMBWLYISLZJD-UHFFFAOYSA-N 0 0 406.463 3.695 50 30 HHEARN O=C(COc1ccc2c(c1)OC(=Cc1cccnc1)C2=O)c1ccc2c(c1)OCCO2 ZINC000217871182 568916811 /nfs/dbraw/zinc/91/68/11/568916811.db2.gz RKVYJRRQSRAMPF-RMORIDSASA-N 0 0 415.401 3.731 50 30 biogenic HHEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(F)(F)F)c1 ZINC000004155490 568916959 /nfs/dbraw/zinc/91/69/59/568916959.db2.gz UAKZUUFTVASNCY-YVNNLAQVSA-N 0 0 419.812 3.543 50 30 HHEARN C=CCn1c(SCC(=O)NCCCC)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003610319 568919734 /nfs/dbraw/zinc/91/97/34/568919734.db2.gz SXFFHWZDYZCQBS-CYBMUJFWSA-N 0 0 405.589 3.777 50 30 HHEARN C#CCN(Cc1nc(-c2cc(Br)cs2)no1)Cc1cccc(C)n1 ZINC000072305018 568920324 /nfs/dbraw/zinc/92/03/24/568920324.db2.gz GCTKDINXBDDCAW-UHFFFAOYSA-N 0 0 403.305 3.899 50 30 HHEARN CN(Cc1ccccc1)C(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000001390310 568924385 /nfs/dbraw/zinc/92/43/85/568924385.db2.gz KIINHIRTHJLQGB-UHFFFAOYSA-N 0 0 422.912 3.887 50 30 HHEARN CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 ZINC000058954282 568934734 /nfs/dbraw/zinc/93/47/34/568934734.db2.gz LEQKSGSQQGZHKO-UHFFFAOYSA-N 0 0 412.389 3.545 50 30 HHEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](C)N2C1=O ZINC000004085408 568940157 /nfs/dbraw/zinc/94/01/57/568940157.db2.gz HFYFGNBWXFQNGS-VLIAUNLRSA-N 0 0 414.465 3.538 50 30 biogenic HHEARN CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000004192956 568950591 /nfs/dbraw/zinc/95/05/91/568950591.db2.gz BIMUHXBKVWHZMO-VLSPTERQSA-N 0 0 421.500 3.979 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccsc1 ZINC000014944791 568957522 /nfs/dbraw/zinc/95/75/22/568957522.db2.gz IJXZRPGPNNLOHZ-VBHSOAQHSA-N 0 0 401.509 3.603 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccsc1 ZINC000014944787 568957594 /nfs/dbraw/zinc/95/75/94/568957594.db2.gz IJXZRPGPNNLOHZ-VFVRVIDISA-N 0 0 401.509 3.603 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3Br)sc2C1 ZINC000004275179 568957965 /nfs/dbraw/zinc/95/79/65/568957965.db2.gz AYHXPYKBLNYDHJ-UHFFFAOYSA-N 0 0 404.289 3.539 50 30 HHEARN C=C(C[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1 ZINC000003622336 568963202 /nfs/dbraw/zinc/96/32/02/568963202.db2.gz OQLLEFLMHIXYKZ-GOSISDBHSA-N 0 0 413.417 3.543 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1 ZINC000004657244 568963878 /nfs/dbraw/zinc/96/38/78/568963878.db2.gz CHWQFMMVSHTSQB-UHFFFAOYSA-N 0 0 420.918 3.720 50 30 HHEARN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 ZINC000004702351 568964016 /nfs/dbraw/zinc/96/40/16/568964016.db2.gz CWHBVFFIFUOSBL-LDADJPATSA-N 0 0 411.255 3.554 50 30 HHEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccncc1 ZINC000004937598 568964615 /nfs/dbraw/zinc/96/46/15/568964615.db2.gz RAWJXNQGUDZXKL-UHFFFAOYSA-N 0 0 409.559 3.703 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccncc1 ZINC000004937575 568964625 /nfs/dbraw/zinc/96/46/25/568964625.db2.gz UTYLKENFPGZRGU-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc21 ZINC000006073587 568966861 /nfs/dbraw/zinc/96/68/61/568966861.db2.gz MLOQTECDDOBWAF-UHFFFAOYSA-N 0 0 420.454 3.805 50 30 HHEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000006168153 568967128 /nfs/dbraw/zinc/96/71/28/568967128.db2.gz RYEWBFPBNQARHK-LKKYZFDUSA-N 0 0 414.556 3.601 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc2c1 ZINC000006669548 568968702 /nfs/dbraw/zinc/96/87/02/568968702.db2.gz HSOUQCSZKQFXNO-UHFFFAOYSA-N 0 0 421.449 3.644 50 30 HHEARN C=CCN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(Cl)s1 ZINC000008164305 568979343 /nfs/dbraw/zinc/97/93/43/568979343.db2.gz BJKCELUDLKRTCZ-UHFFFAOYSA-N 0 0 409.964 3.677 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000008762915 568983636 /nfs/dbraw/zinc/98/36/36/568983636.db2.gz VRJVYMLHEQCHKU-UHFFFAOYSA-N 0 0 419.510 3.592 50 30 HHEARN C=CCNC(=O)/C(=C/C=C\c1ccccc1)NC(=O)c1ccc(Br)o1 ZINC000012343769 568994800 /nfs/dbraw/zinc/99/48/00/568994800.db2.gz NMOXIAGMDWACGN-IAGWCDOLSA-N 0 0 401.260 3.671 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NC1=S ZINC000012343710 568994838 /nfs/dbraw/zinc/99/48/38/568994838.db2.gz UBAPHXPJYNDKID-UVTDQMKNSA-N 0 0 406.385 3.778 50 30 HHEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1 ZINC000026022863 569000275 /nfs/dbraw/zinc/00/02/75/569000275.db2.gz JAGVSPIPDKYNJE-HMFYCAOWSA-N 0 0 401.526 3.823 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1 ZINC000013625474 569000510 /nfs/dbraw/zinc/00/05/10/569000510.db2.gz LARQIYLLZNXQFO-JOCHJYFZSA-N 0 0 421.493 3.839 50 30 HHEARN C=CCn1c(CCc2ccccc2)nnc1SCc1cc(=O)n2ccsc2n1 ZINC000014092563 569001347 /nfs/dbraw/zinc/00/13/47/569001347.db2.gz BPPCMXGHRNJIMC-UHFFFAOYSA-N 0 0 409.540 3.611 50 30 HHEARN C=CCN(Cc1ccc(Br)s1)Cc1nc2ccccc2c(=O)n1C ZINC000014094288 569001421 /nfs/dbraw/zinc/00/14/21/569001421.db2.gz ONCAXKYAPPYUIX-UHFFFAOYSA-N 0 0 404.333 3.946 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)NC1=S ZINC000000683804 569005961 /nfs/dbraw/zinc/00/59/61/569005961.db2.gz ZJUXWPOZZYUDAG-LDADJPATSA-N 0 0 412.898 3.732 50 30 HHEARN C=C(Cc1ccc(OC)cc1)CC(Cc1ccc(OC)cc1)(C(=O)OC)C(=O)OC ZINC000000704351 569006021 /nfs/dbraw/zinc/00/60/21/569006021.db2.gz FCFBTKYPBJYHJJ-UHFFFAOYSA-N 0 0 412.482 3.768 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccc1OC ZINC000002230766 569007060 /nfs/dbraw/zinc/00/70/60/569007060.db2.gz DVIUDGINBCMEHP-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cnccn1 ZINC000002387095 569007208 /nfs/dbraw/zinc/00/72/08/569007208.db2.gz RYERLMWJFARORQ-UHFFFAOYSA-N 0 0 421.313 3.959 50 30 HHEARN O=C(Cc1ccccc1)ON[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003137406 569012488 /nfs/dbraw/zinc/01/24/88/569012488.db2.gz LOMVCHRGDAGUHN-HNNXBMFYSA-N 0 0 419.648 3.960 50 30 HHEARN CCCCCCCc1ccc([C@@H](O)CC[N+](C)(C)CCCS(=O)(=O)[O-])cc1 ZINC000100656362 569016878 /nfs/dbraw/zinc/01/68/78/569016878.db2.gz FUPYROAFYPQUSH-NRFANRHFSA-O 0 0 400.605 3.977 50 30 HHEARN N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 ZINC000012917714 569022644 /nfs/dbraw/zinc/02/26/44/569022644.db2.gz WQKNFTGFIUPCAY-UHFFFAOYSA-N 0 0 411.527 3.694 50 30 HHEARN C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000012930931 569024668 /nfs/dbraw/zinc/02/46/68/569024668.db2.gz BIBPJXMIGGMTCB-OAHLLOKOSA-N 0 0 424.467 3.649 50 30 HHEARN COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1 ZINC000015990042 569025305 /nfs/dbraw/zinc/02/53/05/569025305.db2.gz WUCYMUBDBVXQDU-UHFFFAOYSA-N 0 0 424.478 3.535 50 30 aggregator HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1C ZINC000102806325 569041703 /nfs/dbraw/zinc/04/17/03/569041703.db2.gz FXJKDLDXOVGMBW-NHFXJNLRSA-N 0 0 404.422 3.926 50 30 HHEARN N#Cc1ccccc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl ZINC000026602369 569042914 /nfs/dbraw/zinc/04/29/14/569042914.db2.gz UGKJVUGUDLMQRB-GOSISDBHSA-N 0 0 417.296 3.907 50 30 HHEARN Clc1cccc(/C=N/N=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)c1Cl ZINC000252320639 569057855 /nfs/dbraw/zinc/05/78/55/569057855.db2.gz HZXDEQNGVVHCAO-JMYUIGNUSA-N 0 0 414.340 3.622 50 30 HHEARN COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccc(C)cc32)CC1 ZINC000064473857 569063862 /nfs/dbraw/zinc/06/38/62/569063862.db2.gz UXLHMYQYTMKFGA-UHFFFAOYSA-N 0 0 414.509 3.956 50 30 HHEARN N#Cc1ccccc1N1CCN2c3ccccc3C[C@H](C(=O)NCc3ccccc3)[C@H]2C1 ZINC000035869989 569063938 /nfs/dbraw/zinc/06/39/38/569063938.db2.gz JEDKGLQXLUJRHM-JYFHCDHNSA-N 0 0 422.532 3.742 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc2c3c(cccc31)C(=O)N2Cc1ccc(C#N)cc1 ZINC000006550897 569065364 /nfs/dbraw/zinc/06/53/64/569065364.db2.gz NTXTXAIRACWHEL-UHFFFAOYSA-N 0 0 419.506 3.902 50 30 HHEARN C=CCn1c(SCCNS(=O)(=O)c2ccc(C)cc2)nnc1C1CCCCC1 ZINC000006584238 569067978 /nfs/dbraw/zinc/06/79/78/569067978.db2.gz QMILCMNAYOXDRL-UHFFFAOYSA-N 0 0 420.604 3.891 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C3CCCCC3)n1N)CCCC2 ZINC000006599923 569069235 /nfs/dbraw/zinc/06/92/35/569069235.db2.gz SMKGEDVWIAYVIG-UHFFFAOYSA-N 0 0 416.576 3.582 50 30 HHEARN N#CC1(C#N)[C@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000006615880 569074610 /nfs/dbraw/zinc/07/46/10/569074610.db2.gz KJMPHWXVLNAGOD-DNVJHFABSA-N 0 0 403.445 3.761 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O ZINC000006623117 569075023 /nfs/dbraw/zinc/07/50/23/569075023.db2.gz DQNSBSUTLRYRJN-OAHLLOKOSA-N 0 0 408.527 3.768 50 30 HHEARN CC(C)C(=O)N1CCS[C@@]12c1cc(F)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167314 569103005 /nfs/dbraw/zinc/10/30/05/569103005.db2.gz NIOOQMWIVOKPDD-JOCHJYFZSA-N 0 0 409.486 3.628 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1 ZINC000006732455 569103470 /nfs/dbraw/zinc/10/34/70/569103470.db2.gz CVZASSFXKAUNOZ-FQEVSTJZSA-N 0 0 407.422 3.666 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2C(=O)CCCC2=N3)cc1 ZINC000006732479 569103549 /nfs/dbraw/zinc/10/35/49/569103549.db2.gz VXHMGRCGAGFCMZ-NRFANRHFSA-N 0 0 416.437 3.704 50 30 HHEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000006755411 569112168 /nfs/dbraw/zinc/11/21/68/569112168.db2.gz NYOZYNSNMVWCCY-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@]2(O)c2ccccc2)cc1 ZINC000006784055 569120639 /nfs/dbraw/zinc/12/06/39/569120639.db2.gz YJJUMWSBYKXSLL-VWLOTQADSA-N 0 0 415.445 3.972 50 30 HHEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000006942938 569186936 /nfs/dbraw/zinc/18/69/36/569186936.db2.gz CKTQZMZUALSNTO-UHFFFAOYSA-N 0 0 408.845 3.810 50 30 HHEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 ZINC000007017480 569201141 /nfs/dbraw/zinc/20/11/41/569201141.db2.gz ABAOQMBMNXQVOY-UHFFFAOYSA-N 0 0 415.449 3.514 50 30 HHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@]12CCN(C(=O)Cc1ccccc1F)C2 ZINC000065265968 569213127 /nfs/dbraw/zinc/21/31/27/569213127.db2.gz JDMXTPKSXJSJLW-DEOSSOPVSA-N 0 0 408.521 3.752 50 30 HHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)cc1OCC ZINC000065331457 569225236 /nfs/dbraw/zinc/22/52/36/569225236.db2.gz MGWLGONOXZUCDW-GOSISDBHSA-N 0 0 405.429 3.896 50 30 HHEARN C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000007204576 569228642 /nfs/dbraw/zinc/22/86/42/569228642.db2.gz LFBJRHFMHRNLMX-ZETCQYMHSA-N 0 0 401.801 3.722 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2cccs2)c1C#N ZINC000239338634 569232999 /nfs/dbraw/zinc/23/29/99/569232999.db2.gz KVXPNVMTKBSVNW-MJGOQNOKSA-N 0 0 412.559 3.993 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007338194 569234085 /nfs/dbraw/zinc/23/40/85/569234085.db2.gz NLVWOUIHNHOUHA-KRWDZBQOSA-N 0 0 402.454 3.767 50 30 HHEARN O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000089787710 569264459 /nfs/dbraw/zinc/26/44/59/569264459.db2.gz ITRCUOSUOFMJGK-DNQXCXABSA-N 0 0 407.485 3.746 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c3c(cccc31)CC2 ZINC000014703016 569269479 /nfs/dbraw/zinc/26/94/79/569269479.db2.gz NHZXEIFTZYLNHU-UHFFFAOYSA-N 0 0 406.463 3.987 50 30 HHEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C(C)=C1C(=O)c1ccccc1 ZINC000002871148 569278187 /nfs/dbraw/zinc/27/81/87/569278187.db2.gz PBOGFJFMUCOASI-HXUWFJFHSA-N 0 0 420.362 3.766 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c(OC)c1OC ZINC000252429482 569285344 /nfs/dbraw/zinc/28/53/44/569285344.db2.gz UFZAGZFJXFHTAW-UHFFFAOYSA-N 0 0 404.879 3.795 50 30 HHEARN CCCCCCCCCNC(=O)N[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000002140061 569287709 /nfs/dbraw/zinc/28/77/09/569287709.db2.gz BARGXDSYDJLKHB-OAQYLSRUSA-N 0 0 405.539 3.960 50 30 biogenic HHEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002207351 569296941 /nfs/dbraw/zinc/29/69/41/569296941.db2.gz CMZKHUMWDGEKLN-LGJNPRDNSA-N 0 0 416.460 3.860 50 30 HHEARN N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000007684034 569300683 /nfs/dbraw/zinc/30/06/83/569300683.db2.gz ROYJHKQKJDHCSJ-UHFFFAOYSA-N 0 0 419.506 3.751 50 30 HHEARN CNC(=O)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C(=Nc2ccc(OC)cc2)S1 ZINC000252628749 569311338 /nfs/dbraw/zinc/31/13/38/569311338.db2.gz SWVAKRDTQKUKTK-QGZVFWFLSA-N 0 0 417.918 3.616 50 30 HHEARN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000252632581 569313474 /nfs/dbraw/zinc/31/34/74/569313474.db2.gz VUKHICFIHYVMRA-VQYMDGFVSA-N 0 0 414.424 3.738 50 30 HHEARN Cc1c(N=Cc2ccc(OC(=O)c3cccnc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252632245 569313605 /nfs/dbraw/zinc/31/36/05/569313605.db2.gz VRIKDTYYPRZGIU-UHFFFAOYSA-N 0 0 412.449 3.849 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC[C@H]2c2cccn2C)c1C#N ZINC000007855671 569314792 /nfs/dbraw/zinc/31/47/92/569314792.db2.gz NLGIIBKCRHPHTQ-NRFANRHFSA-N 0 0 405.502 3.732 50 30 HHEARN COc1ccccc1N=C1S[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C ZINC000252638408 569317477 /nfs/dbraw/zinc/31/74/77/569317477.db2.gz YCCALGFHIHTVLB-MRXNPFEDSA-N 0 0 403.891 3.939 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)SC1=Nc1cccc(F)c1 ZINC000252638721 569317490 /nfs/dbraw/zinc/31/74/90/569317490.db2.gz YEXQWILLFDNBGY-KRWDZBQOSA-N 0 0 401.463 3.815 50 30 HHEARN C=CCc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OCC)c1OC(C)=O ZINC000252667727 569319055 /nfs/dbraw/zinc/31/90/55/569319055.db2.gz DIUXAGRJZMNTGY-UHFFFAOYSA-N 0 0 420.490 3.509 50 30 HHEARN N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@@H](C#N)[C@H]3c1cc(Cl)ccc1O2 ZINC000013464895 569357050 /nfs/dbraw/zinc/35/70/50/569357050.db2.gz LNIFHJICZUUVGA-JIGPKXGUSA-N 0 0 415.840 3.837 50 30 HHEARN N#Cc1c(SCC(=O)N2CCOCC2)nc(-c2cccs2)cc1C(F)(F)F ZINC000000709583 569384220 /nfs/dbraw/zinc/38/42/20/569384220.db2.gz ZEPLOJMYIWVFAZ-UHFFFAOYSA-N 0 0 413.446 3.651 50 30 HHEARN C#CCOc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc32)cc1 ZINC000002369783 569388703 /nfs/dbraw/zinc/38/87/03/569388703.db2.gz WLHAHNVBWGWLHI-UHFFFAOYSA-N 0 0 424.460 3.917 50 30 HHEARN Cc1ccccc1OCc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCOCC2)o1 ZINC000027794476 569395242 /nfs/dbraw/zinc/39/52/42/569395242.db2.gz LASIQHPRZOWHSS-NRFANRHFSA-N 0 0 418.497 3.919 50 30 HHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1-c1ccccc1 ZINC000002405349 569395962 /nfs/dbraw/zinc/39/59/62/569395962.db2.gz OTDNUGJEFFJYQV-DHRITJCHSA-N 0 0 406.405 3.759 50 30 HHEARN CCCCn1c(N)c2c(cc(-c3ccc(OC)cc3)n(CCCC)c2=O)c(C#N)c1=O ZINC000068754916 569400325 /nfs/dbraw/zinc/40/03/25/569400325.db2.gz PPPHATDFMRERQV-UHFFFAOYSA-N 0 0 420.513 3.893 50 30 HHEARN CN1Cc2c(c(C#N)c(SCc3ccccc3)nc2N2CCOCC2)CC1(C)C ZINC000019118202 569414232 /nfs/dbraw/zinc/41/42/32/569414232.db2.gz ZKZWUEUAOWRWKC-UHFFFAOYSA-N 0 0 408.571 3.849 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN(C)Cc2ccc(Cl)s2)c1C#N ZINC000008473587 571053345 /nfs/dbraw/zinc/05/33/45/571053345.db2.gz HWYFXKVFYAAJBT-HNNXBMFYSA-N 0 0 420.966 3.941 50 30 HHEARN CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)cc1 ZINC000008573410 571082366 /nfs/dbraw/zinc/08/23/66/571082366.db2.gz CDHHNYNBHGSGGC-KRWDZBQOSA-N 0 0 414.918 3.853 50 30 HHEARN COCc1cc(C)nc(N=NCc2cc(Br)c(OC)c(OC)c2)c1C#N ZINC000008672962 571100440 /nfs/dbraw/zinc/10/04/40/571100440.db2.gz RKXDOWBDPQZFNX-ZVBGSRNCSA-N 0 0 419.279 3.634 50 30 HHEARN C[C@@H](NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc2c(c1)OCCO2 ZINC000008825451 571121878 /nfs/dbraw/zinc/12/18/78/571121878.db2.gz WCJXNXROTIKYDL-OAHLLOKOSA-N 0 0 422.510 3.691 50 30 HHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1 ZINC000008869535 571129931 /nfs/dbraw/zinc/12/99/31/571129931.db2.gz IIPGZYOGNCFCKF-NRFANRHFSA-N 0 0 405.450 3.858 50 30 HHEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1 ZINC000040115161 571172739 /nfs/dbraw/zinc/17/27/39/571172739.db2.gz CROHBFIQWOMXMR-OAHLLOKOSA-N 0 0 411.465 3.702 50 30 HHEARN C=CCN1c2cc(NC(=O)COc3cccc(OC)c3)ccc2OCC(C)(C)C1=O ZINC000008959624 571183075 /nfs/dbraw/zinc/18/30/75/571183075.db2.gz XRYUDRLRYUDVOT-UHFFFAOYSA-N 0 0 410.470 3.650 50 30 HHEARN Cc1nc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)sc1-c1ccccc1 ZINC000040133476 571185954 /nfs/dbraw/zinc/18/59/54/571185954.db2.gz RBVZQXBQQXGDGK-UHFFFAOYSA-N 0 0 411.508 3.544 50 30 HHEARN CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H](c1ccccc1)c1ccccn1 ZINC000040134805 571187804 /nfs/dbraw/zinc/18/78/04/571187804.db2.gz OJVYPWYMXGCBIL-XMMPIXPASA-N 0 0 411.509 3.813 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1 ZINC000009009151 571210091 /nfs/dbraw/zinc/21/00/91/571210091.db2.gz FWFIZCMIRXFTJA-XOBRGWDASA-N 0 0 411.454 3.526 50 30 HHEARN CCn1c(COc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009126655 571226726 /nfs/dbraw/zinc/22/67/26/571226726.db2.gz DLVOZNFWAOLCQZ-UHFFFAOYSA-N 0 0 424.526 3.681 50 30 HHEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CC(C)C)c3ncn2n1 ZINC000009306298 571246788 /nfs/dbraw/zinc/24/67/88/571246788.db2.gz GENWBGQYJSFHKS-YSURURNPSA-N 0 0 406.490 3.911 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000009319826 571247878 /nfs/dbraw/zinc/24/78/78/571247878.db2.gz HQDIJHVTILIPTN-OPAMFIHVSA-N 0 0 402.454 3.711 50 30 HHEARN Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009419459 571256584 /nfs/dbraw/zinc/25/65/84/571256584.db2.gz SMSOQRJYNGBYLS-RPPGKUMJSA-N 0 0 411.469 3.690 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4OC)CC3=O)n2)cc1 ZINC000009476697 571261587 /nfs/dbraw/zinc/26/15/87/571261587.db2.gz VAOJSAAKXWKTBG-UHFFFAOYSA-N 0 0 407.495 3.540 50 30 HHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc3ccccn32)c1C#N ZINC000009478162 571261910 /nfs/dbraw/zinc/26/19/10/571261910.db2.gz MUATYYGCRHWHCJ-UHFFFAOYSA-N 0 0 416.510 3.798 50 30 HHEARN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1cccc(C)c1 ZINC000009553854 571268236 /nfs/dbraw/zinc/26/82/36/571268236.db2.gz TUNAAWACYHTCOH-UFFVCSGVSA-N 0 0 422.348 3.902 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000009711968 571281160 /nfs/dbraw/zinc/28/11/60/571281160.db2.gz ZMMQEFOHNDRYLH-UHFFFAOYSA-N 0 0 424.530 3.667 50 30 HHEARN N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000009715968 571281660 /nfs/dbraw/zinc/28/16/60/571281660.db2.gz YGJIIDZCMPGRBC-UHFFFAOYSA-N 0 0 422.441 3.642 50 30 HHEARN CCOc1ccc(OC)cc1C=C1SC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O ZINC000003211715 960477237 /nfs/dbraw/zinc/47/72/37/960477237.db2.gz KDBHMRLHBYQYMV-RGVLZGJSSA-N 0 0 422.462 3.885 50 30 HHEARN COc1ccc(C(=O)/C=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(F)c1 ZINC000007141197 961035597 /nfs/dbraw/zinc/03/55/97/961035597.db2.gz NBEBPEHZULPFKL-XVNBXDOJSA-N 0 0 414.418 3.918 50 30 HHEARN C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000012607485 962300533 /nfs/dbraw/zinc/30/05/33/962300533.db2.gz KLLZDDNCLSOITH-ZXOFLVKFSA-N 0 0 421.526 3.729 50 30 HHEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3sccc3Cl)CC2)C1=O ZINC000014887403 962597072 /nfs/dbraw/zinc/59/70/72/962597072.db2.gz JZTXEZBLYNORNM-IBGZPJMESA-N 0 0 409.939 3.530 50 30 HHEARN O=C(C=Cc1cccc(F)c1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000021029867 963412999 /nfs/dbraw/zinc/41/29/99/963412999.db2.gz AUDAGPLRUWXMJD-VAWYXSNFSA-N 0 0 415.490 3.728 50 30 HHEARN CCOc1cc(/C=C2\CN(C)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O ZINC000025157559 964194065 /nfs/dbraw/zinc/19/40/65/964194065.db2.gz PBMBUAWFGIFNPL-XOBNHNQQSA-N 0 0 409.482 3.877 50 30 HHEARN N#CCOc1ccc(/C=C\C(=O)OCc2cc(=O)n3c4ccccc4sc3n2)cc1 ZINC000097654823 969179321 /nfs/dbraw/zinc/17/93/21/969179321.db2.gz ZALCCTVITBEXNM-YFHOEESVSA-N 0 0 417.446 3.568 50 30 HHEARN CNC(=O)COc1ccc(/C=C\C(=O)c2ccc3cc(OC)ccc3c2)cc1OC ZINC000098008549 969186206 /nfs/dbraw/zinc/18/62/06/969186206.db2.gz GCIWKKXRQKRIRJ-WMZJFQQLSA-N 0 0 405.450 3.878 50 30 HHEARN COc1cc(C=CC(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1OCC#N ZINC000104318757 969201415 /nfs/dbraw/zinc/20/14/15/969201415.db2.gz JFCXSRZXYVXOQG-OQFOIZHKSA-N 0 0 417.364 3.638 50 30 HHEARN Cc1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000254493311 970573218 /nfs/dbraw/zinc/57/32/18/970573218.db2.gz PLSVOALVKWSUHD-MRXNPFEDSA-N 0 0 400.891 3.599 50 30 HHEARN C(CCc1ccccc1)=Nn1c(-c2ccccc2)csc1=NCCN1CCOCC1 ZINC000254525887 970574011 /nfs/dbraw/zinc/57/40/11/970574011.db2.gz XHCUEEBIQREXSV-UHFFFAOYSA-N 0 0 420.582 3.916 50 30 HHEARN Cc1ccc(S(=O)(=O)NN=Cc2ccc(-c3ccc(F)cc3)o2)cc1[N+](=O)[O-] ZINC000254801187 970580586 /nfs/dbraw/zinc/58/05/86/970580586.db2.gz RAFPJRZCSARTII-UHFFFAOYSA-N 0 0 403.391 3.615 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C\c1cc(Cl)c2c(c1)OCCCO2 ZINC000254818127 970580661 /nfs/dbraw/zinc/58/06/61/970580661.db2.gz HSHZLJFXBCQZAV-XIVVKYGISA-N 0 0 420.893 3.501 50 30 HHEARN CCN(CC)c1ccc(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)cc1 ZINC000254839138 970581210 /nfs/dbraw/zinc/58/12/10/970581210.db2.gz BVLNHPRVSCSZHC-UHFFFAOYSA-N 0 0 405.527 3.689 50 30 HHEARN CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000002394315 132253865 /nfs/dbraw/zinc/25/38/65/132253865.db2.gz PORGIFNWOYDBJA-FQEVSTJZSA-N 0 0 406.511 3.905 50 30 HHEARN CC(C)CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013510593 132456019 /nfs/dbraw/zinc/45/60/19/132456019.db2.gz SDPOIEKEESDTII-UHFFFAOYSA-N 0 0 412.578 3.698 50 30 HHEARN N#Cc1c(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)sc2c1CCCC2 ZINC000013945546 132459723 /nfs/dbraw/zinc/45/97/23/132459723.db2.gz IXEBJTIRSZVTME-UHFFFAOYSA-N 0 0 401.875 3.516 50 30 HHEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c1 ZINC000021725851 518333160 /nfs/dbraw/zinc/33/31/60/518333160.db2.gz XFIBXCMXZUQZSX-MRXNPFEDSA-N 0 0 400.463 3.968 50 30 HHEARN C=CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1)c1nc2c(s1)CCCC2 ZINC000023656573 518737319 /nfs/dbraw/zinc/73/73/19/518737319.db2.gz KNEVGFSJDNHYDW-HNNXBMFYSA-N 0 0 411.527 3.603 50 30 HHEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C ZINC000036018451 518738945 /nfs/dbraw/zinc/73/89/45/518738945.db2.gz IGCOVBUYXIQHHX-OAHLLOKOSA-N 0 0 416.905 3.982 50 30 HHEARN C=CCN(C(=O)c1cccc(OC)c1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003738 518738960 /nfs/dbraw/zinc/73/89/60/518738960.db2.gz RSSMVSOJLJXZDT-INIZCTEOSA-N 0 0 412.486 3.716 50 30 HHEARN C=CCN(CC=C)C(=O)c1c(=O)cc(C)n(C[C@@H]2CCCO2)c1CCc1ccccc1 ZINC000014991493 518766588 /nfs/dbraw/zinc/76/65/88/518766588.db2.gz PKBHVQWZDLNQIH-QFIPXVFZSA-N 0 0 420.553 3.935 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000021930368 518789490 /nfs/dbraw/zinc/78/94/90/518789490.db2.gz FCEOZWLOZXCSME-INIZCTEOSA-N 0 0 422.547 3.503 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973624 518828868 /nfs/dbraw/zinc/82/88/68/518828868.db2.gz XYWAMDDIOBMQJF-WMUNDEBQSA-N 0 0 402.472 3.673 50 30 HHEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037605007 518914701 /nfs/dbraw/zinc/91/47/01/518914701.db2.gz YPVFUNGACNSPII-HOYKHHGWSA-N 0 0 418.537 3.949 50 30 HHEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1 ZINC000020891552 519049328 /nfs/dbraw/zinc/04/93/28/519049328.db2.gz SRGRWDQZUWANDJ-HXUWFJFHSA-N 0 0 421.526 3.927 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccccc2C)c1=O ZINC000037279831 519157495 /nfs/dbraw/zinc/15/74/95/519157495.db2.gz HPFMSYYVRBOTAJ-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037559366 519158365 /nfs/dbraw/zinc/15/83/65/519158365.db2.gz KSVDCCFCLIHYSZ-UHFFFAOYSA-N 0 0 418.472 3.846 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCc1nc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000031841557 519160834 /nfs/dbraw/zinc/16/08/34/519160834.db2.gz PWGPIUWSBYZLFW-UHFFFAOYSA-N 0 0 421.438 3.833 50 30 HHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc(C)c(OC)c2)nc1C ZINC000024969971 519198134 /nfs/dbraw/zinc/19/81/34/519198134.db2.gz FVAZEWKTNIPXBX-UHFFFAOYSA-N 0 0 401.517 3.754 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccc(C)c1 ZINC000009307965 519214683 /nfs/dbraw/zinc/21/46/83/519214683.db2.gz YYDDQXSXMLHVPF-UHFFFAOYSA-N 0 0 422.510 3.957 50 30 HHEARN C=CCn1c2ccccc2n(CN2CCN(CC(=O)Nc3ccccc3)CC2)c1=S ZINC000026554340 519265730 /nfs/dbraw/zinc/26/57/30/519265730.db2.gz HJSVPNBFJYVEMW-UHFFFAOYSA-N 0 0 421.570 3.572 50 30 HHEARN CC(=O)Nc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(NC(C)=O)cc3)C2=O)cc1 ZINC000025229412 519709036 /nfs/dbraw/zinc/70/90/36/519709036.db2.gz KCOSHHSXJRGQTJ-AYRZQKSOSA-N 0 0 403.482 3.585 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(Br)cc1Br ZINC000036395726 519807680 /nfs/dbraw/zinc/80/76/80/519807680.db2.gz OEGACVXQGUGEFS-CQSZACIVSA-N 0 0 403.118 3.678 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000007777160 519807705 /nfs/dbraw/zinc/80/77/05/519807705.db2.gz ZKOJTHRXDBIEGJ-IHBAFOEMSA-N 0 0 410.605 3.587 50 30 HHEARN CCCN1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1 ZINC000020548438 519863965 /nfs/dbraw/zinc/86/39/65/519863965.db2.gz PTSLNBGGHYEWID-FOKLQQMPSA-N 0 0 406.515 3.658 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)C(C#N)(C#N)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC2=O ZINC000022034811 520251891 /nfs/dbraw/zinc/25/18/91/520251891.db2.gz HPZUCCSFDZYCEE-GFCCVEGCSA-N 0 0 407.382 3.582 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000035877267 520503272 /nfs/dbraw/zinc/50/32/72/520503272.db2.gz NQIWCJXUGFQTPM-XNAIMREJSA-N 0 0 417.889 3.516 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(F)c1 ZINC000014944707 521089422 /nfs/dbraw/zinc/08/94/22/521089422.db2.gz KKUUBILUKHOVEW-SVMVAKDDSA-N 0 0 407.441 3.619 50 30 HHEARN COC(=O)c1ccc(/N=C2/S/C(=C/c3cccc(OC)c3OC)C(=O)N2C)cc1 ZINC000100299823 521939532 /nfs/dbraw/zinc/93/95/32/521939532.db2.gz DHNRIZATWQTCPH-DHLXVRQESA-N 0 0 412.467 3.724 50 30 HHEARN CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl ZINC000012413991 521970670 /nfs/dbraw/zinc/97/06/70/521970670.db2.gz NIBMUKYQELMXOI-GIJQJNRQSA-N 0 0 417.274 3.598 50 30 HHEARN COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000044165955 522221719 /nfs/dbraw/zinc/22/17/19/522221719.db2.gz GBFFSDLAPPRYFP-UHFFFAOYSA-N 0 0 414.465 3.748 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(CCCc4ccccc4)CC3=O)n2)cc1 ZINC000008991323 523161509 /nfs/dbraw/zinc/16/15/09/523161509.db2.gz IQCPNVAAYMTKST-UHFFFAOYSA-N 0 0 405.523 3.964 50 30 HHEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000012631320 523473679 /nfs/dbraw/zinc/47/36/79/523473679.db2.gz IQJSBMPNANFEES-VFOOBRQFSA-N 0 0 403.891 3.939 50 30 HHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccc(OC)cc2)c1C ZINC000032973311 523635209 /nfs/dbraw/zinc/63/52/09/523635209.db2.gz RWHMDJHSHFZLIJ-UHFFFAOYSA-N 0 0 419.529 3.969 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000012385047 523669070 /nfs/dbraw/zinc/66/90/70/523669070.db2.gz STQPJPZIRQQOBU-CCMJGWDWSA-N 0 0 407.426 3.826 50 30 HHEARN CCc1ccc2c(COC(=O)C3CCN(c4ccc(C#N)cn4)CC3)cc(=O)oc2c1 ZINC000032873877 524058898 /nfs/dbraw/zinc/05/88/98/524058898.db2.gz KXUHUMGAJVJACJ-UHFFFAOYSA-N 0 0 417.465 3.582 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCc1c(C)nn(C)c1C ZINC000032972657 524532108 /nfs/dbraw/zinc/53/21/08/524532108.db2.gz NVNQDXHBSJMNGZ-UHFFFAOYSA-N 0 0 423.492 3.891 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 ZINC000025392469 524897231 /nfs/dbraw/zinc/89/72/31/524897231.db2.gz YASAWEUDFOXQAP-UHFFFAOYSA-N 0 0 422.466 3.813 50 30 HHEARN C[C@@H]1CO[P@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 ZINC000025559899 525160751 /nfs/dbraw/zinc/16/07/51/525160751.db2.gz VCSNHCRYVZGOAM-XTLFPSBJSA-N 0 0 409.611 3.717 50 30 HHEARN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC ZINC000006855389 525392006 /nfs/dbraw/zinc/39/20/06/525392006.db2.gz KSSUKXWJTVEBHD-QFIPXVFZSA-N 0 0 420.465 3.712 50 30 HHEARN Cc1ccc(-c2ccc(/C=C3\SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1 ZINC000033930803 525742113 /nfs/dbraw/zinc/74/21/13/525742113.db2.gz WJQACRFTKPCHNN-HKWRFOASSA-N 0 0 406.511 3.757 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973545 526135675 /nfs/dbraw/zinc/13/56/75/526135675.db2.gz HVPYCSHRZBKIAT-UHFFFAOYSA-N 0 0 423.492 3.625 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972653 526136006 /nfs/dbraw/zinc/13/60/06/526136006.db2.gz WHYHBLXYOWACOM-UHFFFAOYSA-N 0 0 423.492 3.891 50 30 HHEARN N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccccc1F ZINC000023223452 526449691 /nfs/dbraw/zinc/44/96/91/526449691.db2.gz UBQTWEMRXWXKME-UHFFFAOYSA-N 0 0 422.456 3.767 50 30 HHEARN N#CCSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1-c1cccc(F)c1 ZINC000033077594 526478364 /nfs/dbraw/zinc/47/83/64/526478364.db2.gz NESQWXZKHMRODV-UHFFFAOYSA-N 0 0 422.485 3.813 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)CCCSc1ccccc1 ZINC000032827931 526526016 /nfs/dbraw/zinc/52/60/16/526526016.db2.gz HAFLUJGCIVMHIS-UHFFFAOYSA-N 0 0 419.554 3.947 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1 ZINC000020083526 526527677 /nfs/dbraw/zinc/52/76/77/526527677.db2.gz SJUCPKDGHIEMPP-UHFFFAOYSA-N 0 0 419.535 3.587 50 30 aggregator HHEARN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000013661309 526941125 /nfs/dbraw/zinc/94/11/25/526941125.db2.gz XQXVZALZZYMHOR-PFVOVTSXSA-N 0 0 414.424 3.738 50 30 HHEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNc1cccnc1 ZINC000020575820 527139352 /nfs/dbraw/zinc/13/93/52/527139352.db2.gz HRAGRJDHLBQNRX-BOPFTXTBSA-N 0 0 415.471 3.768 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)C(F)(F)c1ccccc1 ZINC000040140481 527371299 /nfs/dbraw/zinc/37/12/99/527371299.db2.gz SEIWVWAWEMSJMO-UHFFFAOYSA-N 0 0 421.469 3.668 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000000626370 557022726 /nfs/dbraw/zinc/02/27/26/557022726.db2.gz AVMOBTCBWULNOV-SFHVURJKSA-N 0 0 420.303 3.989 50 30 HHEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000000627278 557023511 /nfs/dbraw/zinc/02/35/11/557023511.db2.gz DTOYKEYWMGUAQJ-UHFFFAOYSA-N 0 0 418.287 3.864 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)n1 ZINC000000636683 557029763 /nfs/dbraw/zinc/02/97/63/557029763.db2.gz UCPKVWHESOSOEY-QGZVFWFLSA-N 0 0 405.292 3.621 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)ccc1OC ZINC000000815898 557090487 /nfs/dbraw/zinc/09/04/87/557090487.db2.gz AZSRKVIHKAFTKV-DLQQFWPKSA-N 0 0 422.481 3.935 50 30 HHEARN CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000000839850 557097421 /nfs/dbraw/zinc/09/74/21/557097421.db2.gz JRPJPZAIBOCUCI-UHFFFAOYSA-N 0 0 419.506 3.971 50 30 HHEARN CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000000852328 557101370 /nfs/dbraw/zinc/10/13/70/557101370.db2.gz MRHJMYCGUKWPEE-GOSISDBHSA-N 0 0 400.272 3.976 50 30 HHEARN COc1cc(/C=N/c2ccc(I)cc2)c([N+](=O)[O-])cc1OC ZINC000001227763 557249066 /nfs/dbraw/zinc/24/90/66/557249066.db2.gz NRPCTXWVOQRPNU-RQZCQDPDSA-N 0 0 412.183 3.967 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000001445199 557266014 /nfs/dbraw/zinc/26/60/14/557266014.db2.gz RHWOETSLUPYWLP-DORSJAEJSA-N 0 0 422.576 3.898 50 30 HHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002501505 557352882 /nfs/dbraw/zinc/35/28/82/557352882.db2.gz ZTDDRTJILKTRFB-UTKZUKDTSA-N 0 0 411.498 3.718 50 30 HHEARN C=CCNC(=O)N1CCC(c2nc(C)ccc2C(=O)Nc2ccc(OC)cc2)CC1 ZINC000034675845 557363679 /nfs/dbraw/zinc/36/36/79/557363679.db2.gz GPJATSYLFQCVNA-UHFFFAOYSA-N 0 0 408.502 3.726 50 30 HHEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002757859 557380734 /nfs/dbraw/zinc/38/07/34/557380734.db2.gz CDNVJYOSZIWMKM-NRFANRHFSA-N 0 0 413.514 3.964 50 30 HHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000002775732 557385192 /nfs/dbraw/zinc/38/51/92/557385192.db2.gz FNYBYZZOKIJZKD-HXUWFJFHSA-N 0 0 405.441 3.903 50 30 HHEARN C=CCNC(=O)N1CCC(c2nc(C)ccc2C(=O)NCc2ccccc2F)CC1 ZINC000034725230 557442390 /nfs/dbraw/zinc/44/23/90/557442390.db2.gz MJMSKYFBWBPUFW-UHFFFAOYSA-N 0 0 410.493 3.534 50 30 HHEARN Cc1cc(C)nc(NC(=NCc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1 ZINC000004210355 557528853 /nfs/dbraw/zinc/52/88/53/557528853.db2.gz YGCYDRPZSUFGPZ-UHFFFAOYSA-N 0 0 418.457 3.612 50 30 aggregator HHEARN COc1ccc(S(=O)(=O)N(CCC#N)[C@H]2CCCc3ccccc32)cc1OC ZINC000004363864 557547001 /nfs/dbraw/zinc/54/70/01/557547001.db2.gz VJTUVFAHHSXAQC-IBGZPJMESA-N 0 0 400.500 3.686 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1OC ZINC000004502296 557560589 /nfs/dbraw/zinc/56/05/89/557560589.db2.gz FTSWNAADKVSIQY-SZNDQCEHSA-N 0 0 406.442 3.612 50 30 HHEARN COc1cc(/C=C2/C(C)=NN(CCC#N)C2=O)c(Br)cc1OC(C)C ZINC000004614447 557572601 /nfs/dbraw/zinc/57/26/01/557572601.db2.gz DLBCMGFGAQFGBD-ZSOIEALJSA-N 0 0 406.280 3.760 50 30 HHEARN CCOc1cccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c1O ZINC000004649363 557575576 /nfs/dbraw/zinc/57/55/76/557575576.db2.gz BJCULLSUMCXULB-PJTLKFSUSA-N 0 0 412.467 3.811 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC ZINC000004699903 557583406 /nfs/dbraw/zinc/58/34/06/557583406.db2.gz YPVARQFDSUKSCS-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN CCOC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(C)cc1 ZINC000004953357 557616761 /nfs/dbraw/zinc/61/67/61/557616761.db2.gz IPSYVMFQZZLNAO-UZYVYHOESA-N 0 0 401.444 3.596 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000004986751 557621061 /nfs/dbraw/zinc/62/10/61/557621061.db2.gz IKAXMMKNSKDALU-FUHWJXTLSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)cc2OC)c1 ZINC000004987342 557621404 /nfs/dbraw/zinc/62/14/04/557621404.db2.gz CFVGJLDTGHQKGN-HNAYVOBHSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000004987473 557621707 /nfs/dbraw/zinc/62/17/07/557621707.db2.gz OTNHQLWJIQUJCV-FUHWJXTLSA-N 0 0 407.466 3.717 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1Cl ZINC000005155541 557638298 /nfs/dbraw/zinc/63/82/98/557638298.db2.gz LBSPPJVLEFOIJG-CYBMUJFWSA-N 0 0 406.269 3.571 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864461 557677896 /nfs/dbraw/zinc/67/78/96/557677896.db2.gz FTGSSACNKDXGKV-CQSZACIVSA-N 0 0 412.471 3.601 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2F)cc1 ZINC000005997177 557683696 /nfs/dbraw/zinc/68/36/96/557683696.db2.gz FMYVYWDQLHWWIV-FQEVSTJZSA-N 0 0 413.445 3.839 50 30 HHEARN NC(N)=NS(=O)(=O)c1ccc(N=Cc2c3ccccc3cc3ccccc32)cc1 ZINC000006237910 557695312 /nfs/dbraw/zinc/69/53/12/557695312.db2.gz UNOUCIULIKQLOC-AFUMVMLFSA-N 0 0 402.479 3.706 50 30 HHEARN CCOC(=O)c1sc2ncn(/N=C/c3ccc(N(CC)CC)cc3)c(=O)c2c1C ZINC000002680235 557739914 /nfs/dbraw/zinc/73/99/14/557739914.db2.gz YWSLGPSBMCXKFD-FSJBWODESA-N 0 0 412.515 3.672 50 30 HHEARN Cc1cc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)no1 ZINC000008427360 557788247 /nfs/dbraw/zinc/78/82/47/557788247.db2.gz ZSFOTLXTDMRQIR-UHFFFAOYSA-N 0 0 406.151 3.820 50 30 HHEARN CC(=NN=C(N)Sc1cc(O)n(-c2ccc(Cl)cc2)c1O)c1cccs1 ZINC000008656306 557799041 /nfs/dbraw/zinc/79/90/41/557799041.db2.gz SEVVLOLBFDLICY-DGURAOSJSA-N 0 0 406.920 3.506 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008914774 557813925 /nfs/dbraw/zinc/81/39/25/557813925.db2.gz UPGASTPVCYEVMW-LJQANCHMSA-N 0 0 407.495 3.922 50 30 HHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009088708 557822626 /nfs/dbraw/zinc/82/26/26/557822626.db2.gz IGAVFKWOUSMGQH-OAHLLOKOSA-N 0 0 417.215 3.565 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@H]2c1cccnc1 ZINC000009433846 557843265 /nfs/dbraw/zinc/84/32/65/557843265.db2.gz MINDHMDZYSQEBC-SFHVURJKSA-N 0 0 424.464 3.749 50 30 HHEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1 ZINC000009969635 557852588 /nfs/dbraw/zinc/85/25/88/557852588.db2.gz LUWTVYVEIWJWIL-QFIPXVFZSA-N 0 0 424.460 3.816 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000019774825 558280923 /nfs/dbraw/zinc/28/09/23/558280923.db2.gz OAIDMHNLUUBJRV-JOCHJYFZSA-N 0 0 404.466 3.672 50 30 HHEARN Cc1nnc(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)s1 ZINC000020427224 558362570 /nfs/dbraw/zinc/36/25/70/558362570.db2.gz ZTUNFUCFLWSGBM-UHFFFAOYSA-N 0 0 400.335 3.559 50 30 HHEARN N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000020509796 558382129 /nfs/dbraw/zinc/38/21/29/558382129.db2.gz XRHFGSGVINGQGL-IBGZPJMESA-N 0 0 411.864 3.668 50 30 HHEARN Cc1nn(CCCC(=O)Nc2ccc(CC#N)cc2)c(C)c1I ZINC000012372184 558389842 /nfs/dbraw/zinc/38/98/42/558389842.db2.gz GUMLSKFXPZIDGP-UHFFFAOYSA-N 0 0 422.270 3.590 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2 ZINC000012385055 558393981 /nfs/dbraw/zinc/39/39/81/558393981.db2.gz PTSGEBKUSHICCU-VTOVKPRRSA-N 0 0 406.438 3.646 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000012417612 558402639 /nfs/dbraw/zinc/40/26/39/558402639.db2.gz SMSXCNSRDBBQBP-FVMDXXJSSA-N 0 0 408.380 3.582 50 30 HHEARN COc1ccccc1-c1noc(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)n1 ZINC000010711948 558425609 /nfs/dbraw/zinc/42/56/09/558425609.db2.gz UQCLMAPZJNCDEL-UHFFFAOYSA-N 0 0 422.466 3.968 50 30 HHEARN CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NC(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012579235 558431795 /nfs/dbraw/zinc/43/17/95/558431795.db2.gz WMLBAGMEMACQTJ-GOSISDBHSA-N 0 0 411.477 3.793 50 30 HHEARN CC(C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000033871837 558434912 /nfs/dbraw/zinc/43/49/12/558434912.db2.gz ZNSHHAWRKOQQBA-KRWDZBQOSA-N 0 0 420.498 3.862 50 30 HHEARN N#Cc1ccc(S(=O)(=O)NN=c2[nH]cc(C(F)(F)F)cc2Cl)cc1Cl ZINC000059768530 558484722 /nfs/dbraw/zinc/48/47/22/558484722.db2.gz JEXRUYCITYVNKH-UHFFFAOYSA-N 0 0 411.192 3.584 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1C ZINC000013003146 558501377 /nfs/dbraw/zinc/50/13/77/558501377.db2.gz MYGHLRSDUVSONM-NRFANRHFSA-N 0 0 424.497 3.794 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O ZINC000013118861 558516805 /nfs/dbraw/zinc/51/68/05/558516805.db2.gz FORQNMJDOADJNA-HXUWFJFHSA-N 0 0 402.406 3.579 50 30 HHEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1 ZINC000013552166 558539417 /nfs/dbraw/zinc/53/94/17/558539417.db2.gz UOJRZGJIUWEXEB-MNUWJXFPSA-N 0 0 406.920 3.742 50 30 HHEARN CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1ccc(OC)cc1 ZINC000013573507 558542738 /nfs/dbraw/zinc/54/27/38/558542738.db2.gz MHZNJDBWTKWSNO-IBGZPJMESA-N 0 0 416.543 3.996 50 30 HHEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)c1 ZINC000013692695 558574199 /nfs/dbraw/zinc/57/41/99/558574199.db2.gz WBFOCUZOVGNHKK-SXOHWRJOSA-N 0 0 423.465 3.651 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843045 558597306 /nfs/dbraw/zinc/59/73/06/558597306.db2.gz XFIGXQLATSLTPE-MIZVFFBBSA-N 0 0 402.472 3.673 50 30 HHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000014200657 558636341 /nfs/dbraw/zinc/63/63/41/558636341.db2.gz KTQHNXFONMLFEP-SFHVURJKSA-N 0 0 402.267 3.611 50 30 HHEARN O=S(=O)(N/N=C(\c1ccccc1)c1ccncc1)c1ccc(Br)cc1 ZINC000017090504 558819103 /nfs/dbraw/zinc/81/91/03/558819103.db2.gz IVASCSZZFZSUBX-DYTRJAOYSA-N 0 0 416.300 3.575 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000017092980 558821426 /nfs/dbraw/zinc/82/14/26/558821426.db2.gz GUCVVXLQCXVZEN-WBVHZDCISA-N 0 0 422.437 3.616 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1 ZINC000017137691 558823559 /nfs/dbraw/zinc/82/35/59/558823559.db2.gz WUNPHSSKFHUTLA-OAQYLSRUSA-N 0 0 424.497 3.650 50 30 HHEARN CCNC(=NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000018096580 558831103 /nfs/dbraw/zinc/83/11/03/558831103.db2.gz TZWQOYYRFIVPOQ-UHFFFAOYSA-N 0 0 401.713 3.848 50 30 HHEARN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C=C1Br ZINC000018125584 558831628 /nfs/dbraw/zinc/83/16/28/558831628.db2.gz IESXDPKQJPXYRP-XDJHFCHBSA-N 0 0 410.676 3.993 50 30 HHEARN CCCOc1ccc(/C=N/N2[C@@H](S)NN[C@@H]2c2cccc(OC(C)C)c2)cc1 ZINC000019171161 558847379 /nfs/dbraw/zinc/84/73/79/558847379.db2.gz QMVXGVUETPCMCR-MQXQUQPRSA-N 0 0 400.548 3.919 50 30 HHEARN COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(C(C)=O)cc2)CS3)cc1 ZINC000013722537 558858771 /nfs/dbraw/zinc/85/87/71/558858771.db2.gz KUANPHKQSABBJK-UHFFFAOYSA-N 0 0 418.478 3.520 50 30 HHEARN O=C(Nc1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1)C(F)(F)C(F)(F)F ZINC000068572427 558863571 /nfs/dbraw/zinc/86/35/71/558863571.db2.gz ZGZDNMVIMXXSKY-UHFFFAOYSA-N 0 0 400.172 3.959 50 30 HHEARN CC(C)c1ccc(-n2cnnc2SCC(=O)N[C@@H](C#N)Cc2ccccc2)cc1 ZINC000058162974 558906318 /nfs/dbraw/zinc/90/63/18/558906318.db2.gz KSFZBZSBJABFPX-LJQANCHMSA-N 0 0 405.527 3.734 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1Br ZINC000004716132 558915707 /nfs/dbraw/zinc/91/57/07/558915707.db2.gz DEDGKTGUXYQFQW-INIZCTEOSA-N 0 0 403.280 3.707 50 30 HHEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000021799770 558951688 /nfs/dbraw/zinc/95/16/88/558951688.db2.gz SIXZALRGUFFWAQ-RMKNXTFCSA-N 0 0 420.419 3.957 50 30 HHEARN COc1ccccc1NC(=O)c1c(C)nc2c(c1-c1ccco1)[C@@H](N)[C@@H](C#N)S2 ZINC000096602445 558981599 /nfs/dbraw/zinc/98/15/99/558981599.db2.gz MDSGIEHRVSWLMW-BEFAXECRSA-N 0 0 406.467 3.909 50 30 HHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(OC)cc1 ZINC000004735909 559035122 /nfs/dbraw/zinc/03/51/22/559035122.db2.gz RVVQZYCUMFYOLL-UHFFFAOYSA-N 0 0 405.483 3.669 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc(F)cc1 ZINC000004736245 559035530 /nfs/dbraw/zinc/03/55/30/559035530.db2.gz FIHWJKPZZGTFLA-UHFFFAOYSA-N 0 0 418.523 3.805 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742159 559044557 /nfs/dbraw/zinc/04/45/57/559044557.db2.gz VQLUNLWKGFGGOT-YRVVQQKDSA-N 0 0 413.470 3.681 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1 ZINC000009275116 559071486 /nfs/dbraw/zinc/07/14/86/559071486.db2.gz VYPMDAJDBMWRSE-INIZCTEOSA-N 0 0 420.259 3.657 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000095393465 559080825 /nfs/dbraw/zinc/08/08/25/559080825.db2.gz LOUAWXDRBRCSJV-OAQYLSRUSA-N 0 0 419.456 3.999 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1C ZINC000004816185 559088183 /nfs/dbraw/zinc/08/81/83/559088183.db2.gz ZQEVAJKKZXUQSH-UHFFFAOYSA-N 0 0 400.533 3.584 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccccc1F ZINC000004816282 559088449 /nfs/dbraw/zinc/08/84/49/559088449.db2.gz BTUKLYJILDEVHT-UHFFFAOYSA-N 0 0 418.523 3.805 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000096822708 559112362 /nfs/dbraw/zinc/11/23/62/559112362.db2.gz HNBBQBIBJGBRJZ-QCLNCQLRSA-N 0 0 413.499 3.684 50 30 HHEARN CC(=O)N(c1cccc(Br)c1)C1=C(N(C)C)C(=O)c2ccccc2C1=O ZINC000004843847 559177515 /nfs/dbraw/zinc/17/75/15/559177515.db2.gz FKJZEITYFWCXNM-UHFFFAOYSA-N 0 0 413.271 3.654 50 30 HHEARN N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000023622900 559178278 /nfs/dbraw/zinc/17/82/78/559178278.db2.gz CDOYICNYVDGOPZ-UHFFFAOYSA-N 0 0 417.534 3.732 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)c(OC)c1 ZINC000100331860 559195464 /nfs/dbraw/zinc/19/54/64/559195464.db2.gz DMCNGYMAAZCMEA-JBCNATCCSA-N 0 0 416.433 3.725 50 30 HHEARN COc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3C#N)c2=O)c1 ZINC000004877807 559195632 /nfs/dbraw/zinc/19/56/32/559195632.db2.gz LFHVLCKOBQSHBI-UHFFFAOYSA-N 0 0 417.490 3.759 50 30 HHEARN N#Cc1ccccc1Cn1c(=O)n(CCc2ccc(Cl)cc2)c(=O)c2ccccc21 ZINC000004877856 559195775 /nfs/dbraw/zinc/19/57/75/559195775.db2.gz LNXITRAGGZTPDW-UHFFFAOYSA-N 0 0 415.880 3.979 50 30 HHEARN CCS(=O)(=O)Oc1ccc(CN(CC(C)C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000004909944 559201546 /nfs/dbraw/zinc/20/15/46/559201546.db2.gz QNKDAQBILIQYDP-UHFFFAOYSA-N 0 0 415.515 3.977 50 30 HHEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@H]3c1ccco1 ZINC000005345529 560569902 /nfs/dbraw/zinc/56/99/02/560569902.db2.gz XYUNLULFIQFGRF-GOSISDBHSA-N 0 0 402.410 3.780 50 30 HHEARN COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)c1OCC#N ZINC000002177807 560585059 /nfs/dbraw/zinc/58/50/59/560585059.db2.gz JXCSOSKCTVZMIO-XNTDXEJSSA-N 0 0 413.227 3.705 50 30 HHEARN O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 ZINC000005546249 560607643 /nfs/dbraw/zinc/60/76/43/560607643.db2.gz FAZZTBPKOCMPIP-IFRDHECKSA-N 0 0 408.458 3.891 50 30 HHEARN O=[N+]([O-])C(F)(F)[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003145296 560738034 /nfs/dbraw/zinc/73/80/34/560738034.db2.gz OLUFTZOOTPYTBI-CYBMUJFWSA-N 0 0 422.203 3.765 50 30 HHEARN C=CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100893808 560762140 /nfs/dbraw/zinc/76/21/40/560762140.db2.gz KZNGNSNGMKZOFF-VHXPQNKSSA-N 0 0 419.506 3.900 50 30 HHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909582 560762465 /nfs/dbraw/zinc/76/24/65/560762465.db2.gz ITTAHRUGUAGBGK-DQRAZIAOSA-N 0 0 414.483 3.664 50 30 HHEARN COc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)cc1OC ZINC000100931419 560763360 /nfs/dbraw/zinc/76/33/60/560763360.db2.gz CQIGLWMXLWDOQW-IWIPYMOSSA-N 0 0 400.475 3.728 50 30 HHEARN CCOc1ccc(N2C(=O)[C@@H](C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100975272 560765323 /nfs/dbraw/zinc/76/53/23/560765323.db2.gz IRFVOVXYICBEAQ-ATQAJOFPSA-N 0 0 404.513 3.607 50 30 HHEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccccc2)C=C1Nc1ccc(O)cc1 ZINC000018060869 560774294 /nfs/dbraw/zinc/77/42/94/560774294.db2.gz MJPZGOIILZCSLY-HIXSDJFHSA-N 0 0 404.447 3.763 50 30 HHEARN COc1ccc(OC)c([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)c1 ZINC000018197651 560783400 /nfs/dbraw/zinc/78/34/00/560783400.db2.gz GTXVLWKXBVIJPX-ODXCJYRJSA-N 0 0 408.483 3.773 50 30 HHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000018209019 560784395 /nfs/dbraw/zinc/78/43/95/560784395.db2.gz MJGOHLWVCWZWTB-BRUSPLQXSA-N 0 0 407.417 3.878 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1cccc(C)c1 ZINC000101389522 560794025 /nfs/dbraw/zinc/79/40/25/560794025.db2.gz XGLBYMRJBVZTRY-OAQYLSRUSA-N 0 0 423.538 3.968 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102488533 560811928 /nfs/dbraw/zinc/81/19/28/560811928.db2.gz UDFBJWMWSJMYBR-NHFXJNLRSA-N 0 0 411.454 3.611 50 30 HHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102650450 560818988 /nfs/dbraw/zinc/81/89/88/560818988.db2.gz SFKMNTZSZDIURN-GHNGSUTGSA-N 0 0 419.308 3.977 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 ZINC000102677362 560821048 /nfs/dbraw/zinc/82/10/48/560821048.db2.gz FXJLSPXDAHFENT-RYFGYPJOSA-N 0 0 422.456 3.675 50 30 HHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1 ZINC000102737361 560824489 /nfs/dbraw/zinc/82/44/89/560824489.db2.gz ICSLDXPQNHRTEK-LFVOPCPISA-N 0 0 424.840 3.959 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102801835 560828780 /nfs/dbraw/zinc/82/87/80/560828780.db2.gz SUNRXROFJJEGCB-NHFXJNLRSA-N 0 0 415.405 3.925 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102802468 560828839 /nfs/dbraw/zinc/82/88/39/560828839.db2.gz NHNQXZSEVNYXEO-NHFXJNLRSA-N 0 0 415.405 3.925 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102859954 560831286 /nfs/dbraw/zinc/83/12/86/560831286.db2.gz VLGMXOCDCJMBAZ-LFVOPCPISA-N 0 0 405.841 3.752 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102894503 560833273 /nfs/dbraw/zinc/83/32/73/560833273.db2.gz PFKLDUAOKDJOQX-YDJIHCHBSA-N 0 0 404.422 3.926 50 30 HHEARN COc1ccc(OC)c([C@@H]2C/C(=N/O)[C@H](C)[C@@H](c3cc(OC)ccc3OC)N2)c1 ZINC000103540692 560843089 /nfs/dbraw/zinc/84/30/89/560843089.db2.gz DGORHNKKUOXTDZ-XEXJDWQYSA-N 0 0 400.475 3.963 50 30 HHEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000104191099 560849692 /nfs/dbraw/zinc/84/96/92/560849692.db2.gz RXDPLQGWGCCPIN-GHNGSUTGSA-N 0 0 411.845 3.642 50 30 HHEARN CN=C(Nc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000105534632 560875401 /nfs/dbraw/zinc/87/54/01/560875401.db2.gz PBNIZXCVLZALFB-HNNXBMFYSA-N 0 0 418.316 3.721 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCc2ccncc2)cc1 ZINC000045940597 568421823 /nfs/dbraw/zinc/42/18/23/568421823.db2.gz ONXVHUQNYAZTFK-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN N#Cc1cccc(S(=O)(=O)Nc2c(=O)oc3ccccc3c2NC2CCCC2)c1 ZINC000045961883 568422689 /nfs/dbraw/zinc/42/26/89/568422689.db2.gz NCPLFDAZKAMEBI-UHFFFAOYSA-N 0 0 409.467 3.820 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2)cc1OC ZINC000046125812 568428502 /nfs/dbraw/zinc/42/85/02/568428502.db2.gz ZIGAUZKCPROKSC-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2)c1 ZINC000046125794 568428543 /nfs/dbraw/zinc/42/85/43/568428543.db2.gz NAKITFBSRVRTOX-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2cccnc2)c1 ZINC000046127299 568428836 /nfs/dbraw/zinc/42/88/36/568428836.db2.gz DOPADTRAEWAHSP-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN O=C(N=C(NCc1cccnc1)Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1 ZINC000046128450 568429069 /nfs/dbraw/zinc/42/90/69/568429069.db2.gz DOKWBAHGFUJHCT-UHFFFAOYSA-N 0 0 424.407 3.529 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)ccc1C ZINC000046129741 568429223 /nfs/dbraw/zinc/42/92/23/568429223.db2.gz JEHSAGZBRBYOPS-NRFANRHFSA-N 0 0 422.529 3.947 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)cc(C)c2)c1 ZINC000046131558 568429400 /nfs/dbraw/zinc/42/94/00/568429400.db2.gz JDHHTRTYJDJHOQ-NRFANRHFSA-N 0 0 408.502 3.639 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046131194 568429403 /nfs/dbraw/zinc/42/94/03/568429403.db2.gz PKRQMUQNMCKQRN-HXUWFJFHSA-N 0 0 408.502 3.584 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1cc(OC)cc(OC)c1)NC[C@@H]1CCCO1 ZINC000046131180 568429417 /nfs/dbraw/zinc/42/94/17/568429417.db2.gz GLIXTIBWGAFRME-SFHVURJKSA-N 0 0 411.502 3.643 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)cc(C)c2)ccc1C ZINC000046131570 568429419 /nfs/dbraw/zinc/42/94/19/568429419.db2.gz UQNYGULNLAOGCK-OAQYLSRUSA-N 0 0 422.529 3.947 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@@H]2CCCO2)cc1Cl ZINC000046131371 568429436 /nfs/dbraw/zinc/42/94/36/568429436.db2.gz FOFAXIYDHAWWSX-INIZCTEOSA-N 0 0 405.857 3.865 50 30 HHEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(OC)cc(OC)c2)cc1 ZINC000046132498 568430142 /nfs/dbraw/zinc/43/01/42/568430142.db2.gz JBISCYCLRGFVIU-IBGZPJMESA-N 0 0 411.502 3.643 50 30 HHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(Br)c1)c1cccc(F)c1 ZINC000046132740 568430285 /nfs/dbraw/zinc/43/02/85/568430285.db2.gz BNQHXEDNBBRADO-KRWDZBQOSA-N 0 0 420.282 3.965 50 30 HHEARN CC(C)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)c1 ZINC000046133202 568430334 /nfs/dbraw/zinc/43/03/34/568430334.db2.gz YYAGRWPJYXOONF-LJQANCHMSA-N 0 0 409.486 3.916 50 30 HHEARN Cc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1 ZINC000049403274 568448213 /nfs/dbraw/zinc/44/82/13/568448213.db2.gz GPDRJUPTILFZHP-UHFFFAOYSA-N 0 0 401.470 3.735 50 30 HHEARN CN(C)/C=C(\c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N ZINC000049952287 568453602 /nfs/dbraw/zinc/45/36/02/568453602.db2.gz YDPYUZDTWPZNMF-MHWRWJLKSA-N 0 0 415.824 3.959 50 30 HHEARN COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1 ZINC000000778168 568473725 /nfs/dbraw/zinc/47/37/25/568473725.db2.gz WCECIMGLNDZTIE-ORAYPTAESA-N 0 0 407.495 3.511 50 30 HHEARN COc1cccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1OC ZINC000012348146 568496072 /nfs/dbraw/zinc/49/60/72/568496072.db2.gz YTOIMTZCMFFCKF-LJQANCHMSA-N 0 0 417.465 3.747 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc(OC)cc1 ZINC000002849449 568509525 /nfs/dbraw/zinc/50/95/25/568509525.db2.gz YGPWKRJBFOQYQX-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCN(c1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1)S(C)(=O)=O ZINC000002885111 568510945 /nfs/dbraw/zinc/51/09/45/568510945.db2.gz OWKDLWZXYSFMJC-UHFFFAOYSA-N 0 0 424.975 3.814 50 30 HHEARN C=CCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000002966583 568600376 /nfs/dbraw/zinc/60/03/76/568600376.db2.gz WWLRKSIRHWVPHL-UHFFFAOYSA-N 0 0 406.507 3.998 50 30 HHEARN N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCN1CCOCC1 ZINC000020392389 568603701 /nfs/dbraw/zinc/60/37/01/568603701.db2.gz ZLDBRBAQNRSWOH-UHFFFAOYSA-N 0 0 404.470 3.536 50 30 HHEARN C=CCNc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1[N+](=O)[O-] ZINC000020897829 568649380 /nfs/dbraw/zinc/64/93/80/568649380.db2.gz SKCWKKKHWJNEKA-UHFFFAOYSA-N 0 0 412.402 3.936 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2SCCC#N)c1 ZINC000095953556 568668176 /nfs/dbraw/zinc/66/81/76/568668176.db2.gz FHYSHIAHLSAZMX-UHFFFAOYSA-N 0 0 423.947 3.848 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3n1CCCCC3)CCCCC2 ZINC000021465073 568702503 /nfs/dbraw/zinc/70/25/03/568702503.db2.gz WUQYASLPJKGENX-UHFFFAOYSA-N 0 0 401.561 3.937 50 30 HHEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1 ZINC000000849234 568710800 /nfs/dbraw/zinc/71/08/00/568710800.db2.gz GHCGMWSRZMVMJX-ZREAOVPFSA-N 0 0 413.499 3.684 50 30 HHEARN N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2 ZINC000000854160 568712573 /nfs/dbraw/zinc/71/25/73/568712573.db2.gz WXTHQCNYMPYWMS-UHFFFAOYSA-N 0 0 415.540 3.535 50 30 HHEARN N#Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C#N)cc3)cc([N+](=O)[O-])c2)cc1 ZINC000000869727 568713655 /nfs/dbraw/zinc/71/36/55/568713655.db2.gz VUVBBSIJFDGJQG-UHFFFAOYSA-N 0 0 411.377 3.843 50 30 HHEARN C=CCn1c(=O)c2c(ncn2[C@H](C)c2ccccc2)n(-c2cccc(Cl)c2)c1=O ZINC000096281313 568718793 /nfs/dbraw/zinc/71/87/93/568718793.db2.gz PUQVCHPWRIMCIA-OAHLLOKOSA-N 0 0 406.873 3.798 50 30 HHEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCC4)o3)cc2)CC1 ZINC000012421225 568720292 /nfs/dbraw/zinc/72/02/92/568720292.db2.gz JFPNWYMSHAYXNU-UHFFFAOYSA-N 0 0 414.531 3.624 50 30 HHEARN COc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1 ZINC000096386848 568743580 /nfs/dbraw/zinc/74/35/80/568743580.db2.gz UODQAPFJAUQUNX-UHFFFAOYSA-N 0 0 422.510 3.525 50 30 HHEARN COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c([N+](=O)[O-])cc1OC ZINC000000975914 568759558 /nfs/dbraw/zinc/75/95/58/568759558.db2.gz BIJWPOXZYGNWGO-PXNMLYILSA-N 0 0 403.391 3.643 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1 ZINC000001009872 568762710 /nfs/dbraw/zinc/76/27/10/568762710.db2.gz RTKSHCVGXUSBJZ-VLIAUNLRSA-N 0 0 421.522 3.901 50 30 HHEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000002628835 568790033 /nfs/dbraw/zinc/79/00/33/568790033.db2.gz WSBKCPBCJWMMAZ-UHFFFAOYSA-N 0 0 417.462 3.566 50 30 HHEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(CSc2nc3ccccc3[nH]2)c1 ZINC000002743637 568806241 /nfs/dbraw/zinc/80/62/41/568806241.db2.gz HGCSUXKSXYRFLK-WSDLNYQXSA-N 0 0 411.556 3.848 50 30 HHEARN C=CCNc1nc(Nc2ccc(I)cc2C)nc(OCC)n1 ZINC000002924955 568817165 /nfs/dbraw/zinc/81/71/65/568817165.db2.gz ITFMSIPEGKQEOQ-UHFFFAOYSA-N 0 0 411.247 3.525 50 30 HHEARN N#Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000005903852 568829047 /nfs/dbraw/zinc/82/90/47/568829047.db2.gz GWQZNLUTVPBQAF-UHFFFAOYSA-N 0 0 417.490 3.952 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000005923871 568829813 /nfs/dbraw/zinc/82/98/13/568829813.db2.gz UCQWIIVDJGKVFV-INIZCTEOSA-N 0 0 413.499 3.551 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931590 568830144 /nfs/dbraw/zinc/83/01/44/568830144.db2.gz URGGXVJUZUCVMH-KRWDZBQOSA-N 0 0 408.527 3.679 50 30 HHEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1 ZINC000005943805 568831510 /nfs/dbraw/zinc/83/15/10/568831510.db2.gz VPVOJSCWQFNELK-QGZVFWFLSA-N 0 0 400.360 3.844 50 30 HHEARN CCOCCCn1c(Sc2ncccc2C#N)nc2sc(C)c(C)c2c1=O ZINC000012536631 568845859 /nfs/dbraw/zinc/84/58/59/568845859.db2.gz KFCYBIKRIYSSQW-UHFFFAOYSA-N 0 0 400.529 3.919 50 30 HHEARN CCOC(=O)c1cc(C#N)c(Sc2nnc(SC)s2)nc1C(F)(F)F ZINC000003129622 568856843 /nfs/dbraw/zinc/85/68/43/568856843.db2.gz QWWBLWPVERVWOX-UHFFFAOYSA-N 0 0 406.436 3.873 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccccc1 ZINC000003485325 568860911 /nfs/dbraw/zinc/86/09/11/568860911.db2.gz FQORMMKEDHZHNC-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1 ZINC000012590141 568867790 /nfs/dbraw/zinc/86/77/90/568867790.db2.gz UPLNHOMNSORBLA-UHFFFAOYSA-N 0 0 410.478 3.613 50 30 HHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000004035867 568879569 /nfs/dbraw/zinc/87/95/69/568879569.db2.gz DOEVIDRSAFGRKU-HXUWFJFHSA-N 0 0 420.494 3.958 50 30 HHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCc1cc(=O)n2ccsc2n1 ZINC000003318686 568879944 /nfs/dbraw/zinc/87/99/44/568879944.db2.gz YZWLTLGDRUCBON-UHFFFAOYSA-N 0 0 416.915 3.598 50 30 HHEARN COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2C#N)c1 ZINC000003414172 568898665 /nfs/dbraw/zinc/89/86/65/568898665.db2.gz PFVIXOFIIXKRMF-UHFFFAOYSA-N 0 0 401.422 3.837 50 30 HHEARN Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3)cn2)CC1 ZINC000049006548 568916905 /nfs/dbraw/zinc/91/69/05/568916905.db2.gz GGVQIKIAXUREOA-UHFFFAOYSA-N 0 0 405.889 3.668 50 30 HHEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 ZINC000003600257 568918822 /nfs/dbraw/zinc/91/88/22/568918822.db2.gz XWIKQLRYNINSLP-UHFFFAOYSA-N 0 0 403.573 3.846 50 30 HHEARN Cc1c2cc(C#N)ccc2sc1S(=O)(=O)NCCCn1ccnc1C(C)C ZINC000670447998 568921171 /nfs/dbraw/zinc/92/11/71/568921171.db2.gz IYLTZFFUCASOGL-UHFFFAOYSA-N 0 0 402.545 3.770 50 30 HHEARN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000058618754 568928869 /nfs/dbraw/zinc/92/88/69/568928869.db2.gz OAIOKVCAOBXTIB-RUZDIDTESA-N 0 0 422.488 3.649 50 30 HHEARN C=CCn1c(SCc2ccccc2C(=O)N2CCN(CC)CC2)nnc1C(C)C ZINC000096290709 568937890 /nfs/dbraw/zinc/93/78/90/568937890.db2.gz FZJPVOMEGMAZMK-UHFFFAOYSA-N 0 0 413.591 3.658 50 30 HHEARN Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F ZINC000004119721 568944569 /nfs/dbraw/zinc/94/45/69/568944569.db2.gz MTYLHCVKAXBXES-CFNZNRNTSA-N 0 0 405.214 3.806 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004183136 568949589 /nfs/dbraw/zinc/94/95/89/568949589.db2.gz ZNJDEPHJAADZPC-SFHVURJKSA-N 0 0 419.930 3.734 50 30 HHEARN CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000004192957 568950603 /nfs/dbraw/zinc/95/06/03/568950603.db2.gz BIMUHXBKVWHZMO-VHPZFDFESA-N 0 0 421.500 3.979 50 30 HHEARN CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccccc2C)c(OC)c1 ZINC000004207668 568951757 /nfs/dbraw/zinc/95/17/57/568951757.db2.gz YMDYRSBTTPXOBW-WSDLNYQXSA-N 0 0 407.923 3.543 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccc1 ZINC000004285406 568963585 /nfs/dbraw/zinc/96/35/85/568963585.db2.gz OANXYTSTYYUOSY-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCN(c1ccc(C(=O)NCCSCc2cccc(C)c2)cc1)S(C)(=O)=O ZINC000004810901 568964189 /nfs/dbraw/zinc/96/41/89/568964189.db2.gz IPYYMRMUVYCSDQ-UHFFFAOYSA-N 0 0 418.584 3.610 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(OC)c1 ZINC000005477698 568965307 /nfs/dbraw/zinc/96/53/07/568965307.db2.gz IRVQADNFIBWJMY-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN N#C[C@@H](C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1 ZINC000008166247 568979752 /nfs/dbraw/zinc/97/97/52/568979752.db2.gz DNKWVGAACVBPHK-HXUWFJFHSA-N 0 0 417.490 3.713 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCO3)CCC2 ZINC000008229998 568983471 /nfs/dbraw/zinc/98/34/71/568983471.db2.gz DXHODCGRRGGFFQ-KRWDZBQOSA-N 0 0 409.511 3.655 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2nc3ccccc3s2)CC1 ZINC000008278546 568987070 /nfs/dbraw/zinc/98/70/70/568987070.db2.gz ZNFZICWEJHMGDC-UHFFFAOYSA-N 0 0 420.538 3.812 50 30 HHEARN COc1cc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000008336814 568993316 /nfs/dbraw/zinc/99/33/16/568993316.db2.gz NYOLBYUWXPDULJ-QFIPXVFZSA-N 0 0 419.481 3.711 50 30 HHEARN O=C(C#Cc1ccccc1)N1CCC[C@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 ZINC000012315641 568994728 /nfs/dbraw/zinc/99/47/28/568994728.db2.gz MBQICJRYKPXXGB-HXUWFJFHSA-N 0 0 420.940 3.778 50 30 HHEARN COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1 ZINC000012597619 568995218 /nfs/dbraw/zinc/99/52/18/568995218.db2.gz QQESSRUWZSWFIP-NRFANRHFSA-N 0 0 405.494 3.553 50 30 HHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccccc3C(N)=O)c(C)c12 ZINC000012895155 568997118 /nfs/dbraw/zinc/99/71/18/568997118.db2.gz MEAVDYWGLMHQKN-UHFFFAOYSA-N 0 0 420.465 3.645 50 30 biogenic HHEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cc(Cl)ccc2Cl)C1=O ZINC000008394373 568998878 /nfs/dbraw/zinc/99/88/78/568998878.db2.gz VAOMPXRKROIFDI-LJQANCHMSA-N 0 0 402.237 3.515 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccccc1O ZINC000001117642 569006404 /nfs/dbraw/zinc/00/64/04/569006404.db2.gz XQYXUHKSJCROET-UHFFFAOYSA-N 0 0 402.426 3.846 50 30 HHEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2 ZINC000002113694 569006974 /nfs/dbraw/zinc/00/69/74/569006974.db2.gz VMUOVXRTOXQVKF-HXUWFJFHSA-N 0 0 405.483 3.964 50 30 HHEARN CCOc1ccc(C(=O)CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000012901035 569020767 /nfs/dbraw/zinc/02/07/67/569020767.db2.gz BMHVWQPPPHCIMJ-UHFFFAOYSA-N 0 0 419.525 3.654 50 30 HHEARN CC(C)OC(=O)C[C@@H](NC(=O)COc1ccccc1C#N)c1ccccc1Cl ZINC000012920735 569023121 /nfs/dbraw/zinc/02/31/21/569023121.db2.gz AUYBADFDNQZGDK-GOSISDBHSA-N 0 0 400.862 3.790 50 30 HHEARN N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 ZINC000012922431 569023213 /nfs/dbraw/zinc/02/32/13/569023213.db2.gz QUWRXMKAFUXDNU-QGZVFWFLSA-N 0 0 421.453 3.576 50 30 HHEARN C=CCOc1ccc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1OC ZINC000024081017 569024905 /nfs/dbraw/zinc/02/49/05/569024905.db2.gz QDDHCDGPUYNUHA-UHFFFAOYSA-N 0 0 415.486 3.621 50 30 HHEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1Cl)N(C)C ZINC000012938387 569028014 /nfs/dbraw/zinc/02/80/14/569028014.db2.gz FUDSSPAICQFQBB-KXBFYZLASA-N 0 0 423.904 3.778 50 30 HHEARN C=CCOC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c(=O)c2cc1CC ZINC000001780959 569052754 /nfs/dbraw/zinc/05/27/54/569052754.db2.gz ZHTZHWTYFREUHI-UHFFFAOYSA-N 0 0 422.433 3.902 50 30 biogenic HHEARN COc1cc(OC)c(OC)cc1C=NN1CCN(Cc2ccccc2Cl)CC1 ZINC000239025473 569053925 /nfs/dbraw/zinc/05/39/25/569053925.db2.gz BRMARBAXGHXOFJ-UHFFFAOYSA-N 0 0 403.910 3.518 50 30 HHEARN C#CCN(Cc1nnc(C(=O)Nc2ccc(OC)cc2)s1)[C@H]1CCc2ccccc21 ZINC000089444390 569060586 /nfs/dbraw/zinc/06/05/86/569060586.db2.gz QFPKMGXWHRYVBT-FQEVSTJZSA-N 0 0 418.522 3.922 50 30 HHEARN CC1CCN(CN2c3ccccc3/C(=N\c3ccc(C(=O)N(C)C)cc3)C2=O)CC1 ZINC000016609197 569060628 /nfs/dbraw/zinc/06/06/28/569060628.db2.gz CYUZNUQVDMNXGQ-YYDJUVGSSA-N 0 0 404.514 3.545 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COC(=O)/C=C/c1ccc3ccccc3n1)CCC2 ZINC000006558274 569065214 /nfs/dbraw/zinc/06/52/14/569065214.db2.gz BJOAVLZWMNKHPI-ZHACJKMWSA-N 0 0 403.463 3.852 50 30 HHEARN Cc1cccc(NC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)c1 ZINC000064747941 569089212 /nfs/dbraw/zinc/08/92/12/569089212.db2.gz DLAVMXNTXDULCI-UHFFFAOYSA-N 0 0 416.466 3.833 50 30 HHEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000006785949 569121811 /nfs/dbraw/zinc/12/18/11/569121811.db2.gz IFJBDJDTCSUQGT-YDZHTSKRSA-N 0 0 416.510 3.907 50 30 HHEARN Cc1c2c(nn1-c1ccc(C)cc1)c(=O)n(CC(=O)NCCc1cccs1)nc2C ZINC000006944627 569187249 /nfs/dbraw/zinc/18/72/49/569187249.db2.gz WECFLVIACKAPRW-UHFFFAOYSA-N 0 0 421.526 3.768 50 30 HHEARN C=CCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C(C)C)CC1 ZINC000065241448 569204185 /nfs/dbraw/zinc/20/41/85/569204185.db2.gz PPJKQQQDSQFPLN-UHFFFAOYSA-N 0 0 422.554 3.545 50 30 HHEARN CCOc1ccccc1NC(=O)[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1 ZINC000007045827 569211039 /nfs/dbraw/zinc/21/10/39/569211039.db2.gz WWCXAFAXERRGCP-GOSISDBHSA-N 0 0 405.483 3.801 50 30 HHEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)C1 ZINC000065315556 569221831 /nfs/dbraw/zinc/22/18/31/569221831.db2.gz BTBUJISPUMSUAG-QGZVFWFLSA-N 0 0 424.476 3.624 50 30 HHEARN CSc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cn1 ZINC000065563018 569234215 /nfs/dbraw/zinc/23/42/15/569234215.db2.gz LEXVWVKNLKTMAI-UHFFFAOYSA-N 0 0 409.471 3.778 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN(C)[C@H](C)c2ccc(F)cc2)c1C#N ZINC000239672639 569235827 /nfs/dbraw/zinc/23/58/27/569235827.db2.gz BUJQFBGKUBHXHP-YLJYHZDGSA-N 0 0 412.509 3.926 50 30 HHEARN CC(C)(C)C1CCC(C#N)(NC(=O)CS(=O)(=O)CCCc2ccccc2)CC1 ZINC000170597549 569242096 /nfs/dbraw/zinc/24/20/96/569242096.db2.gz SJJHIVQXWPJLAL-UHFFFAOYSA-N 0 0 404.576 3.649 50 30 HHEARN Cc1oc(NC(=O)[C@H](C)N2CCC[C@@H](c3nc(C(F)(F)F)c[nH]3)C2)c(C#N)c1C ZINC000252537564 569293066 /nfs/dbraw/zinc/29/30/66/569293066.db2.gz LOQASHDHXMJCEC-WCQYABFASA-N 0 0 409.412 3.717 50 30 HHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002193387 569293892 /nfs/dbraw/zinc/29/38/92/569293892.db2.gz SAUXHLXHAJGJDU-VULFUBBASA-N 0 0 400.486 3.825 50 30 HHEARN C[C@H](O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000252599197 569296738 /nfs/dbraw/zinc/29/67/38/569296738.db2.gz DGUCWWLRYYQDKY-SUMWQHHRSA-N 0 0 417.918 3.681 50 30 HHEARN CC(=NNS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C2CCCC2)cc1 ZINC000252612414 569300442 /nfs/dbraw/zinc/30/04/42/569300442.db2.gz ISQCDQOXHJAZES-UHFFFAOYSA-N 0 0 403.479 3.657 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)SC1=Nc1cccc(F)c1 ZINC000252638722 569317515 /nfs/dbraw/zinc/31/75/15/569317515.db2.gz YEXQWILLFDNBGY-QGZVFWFLSA-N 0 0 401.463 3.815 50 30 HHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc21 ZINC000002246209 569324244 /nfs/dbraw/zinc/32/42/44/569324244.db2.gz SIKSCNPSCCVNBN-VULFUBBASA-N 0 0 400.486 3.887 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C ZINC000071770292 569359100 /nfs/dbraw/zinc/35/91/00/569359100.db2.gz SNMKPDYDNGYYEM-HQTBXJMJSA-N 0 0 400.515 3.548 50 30 HHEARN N#Cc1c2nc3ccccc3n2c(NCCCN2CCOCC2)cc1C(F)(F)F ZINC000027571201 569374342 /nfs/dbraw/zinc/37/43/42/569374342.db2.gz PBFCHJBCZCPOAV-UHFFFAOYSA-N 0 0 403.408 3.512 50 30 HHEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(OC)c(Br)c2)cc1 ZINC000253616946 569383193 /nfs/dbraw/zinc/38/31/93/569383193.db2.gz BDAWAHDKHISJDY-UHFFFAOYSA-N 0 0 419.304 3.896 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1 ZINC000007797959 569389154 /nfs/dbraw/zinc/38/91/54/569389154.db2.gz BEIHRDUQHJZMJV-UHFFFAOYSA-N 0 0 410.890 3.931 50 30 HHEARN Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc(C#N)cc2)c1C ZINC000007983565 569389393 /nfs/dbraw/zinc/38/93/93/569389393.db2.gz DFGJUTSXBYTBEA-GNNUASRNSA-N 0 0 417.509 3.835 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)n3C)sc2C1 ZINC000008636916 569390006 /nfs/dbraw/zinc/39/00/06/569390006.db2.gz WSVMXOXGPQSVTB-LBPRGKRZSA-N 0 0 424.555 3.666 50 30 HHEARN CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009699225 569393917 /nfs/dbraw/zinc/39/39/17/569393917.db2.gz BXDRYBROEIBHSM-UHFFFAOYSA-N 0 0 419.510 3.634 50 30 HHEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000002424042 569398382 /nfs/dbraw/zinc/39/83/82/569398382.db2.gz RCHZGLJYRVLWOX-IUXPMGMMSA-N 0 0 419.227 3.626 50 30 HHEARN O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N\OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012960425 569405495 /nfs/dbraw/zinc/40/54/95/569405495.db2.gz MOGOEBIVIPOJAY-QFPXGYFVSA-N 0 0 419.415 3.922 50 30 HHEARN COc1cc(F)cc2sc(NC(=O)[C@@H]3COCCN3C(=O)OC(C)(C)C)nc21 ZINC000328594069 569415675 /nfs/dbraw/zinc/41/56/75/569415675.db2.gz NMULXKLYPOPNRF-NSHDSACASA-N 0 0 411.455 3.668 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(COC(C)C)c2C)cc1 ZINC000078878351 569421253 /nfs/dbraw/zinc/42/12/53/569421253.db2.gz IRKDNVRTVKIADQ-UHFFFAOYSA-N 0 0 402.516 3.637 50 30 HHEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1 ZINC000008570705 571082431 /nfs/dbraw/zinc/08/24/31/571082431.db2.gz KPDBRQNTYDPUSP-UHFFFAOYSA-N 0 0 415.544 3.847 50 30 HHEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc(F)c3)nc(N3CCCC3)n2)cc1 ZINC000008683527 571101258 /nfs/dbraw/zinc/10/12/58/571101258.db2.gz SFWSUWQILPYFEI-LPYMAVHISA-N 0 0 422.424 3.709 50 30 HHEARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000008687409 571101951 /nfs/dbraw/zinc/10/19/51/571101951.db2.gz NARXMZSEOSFNQH-UHFFFAOYSA-N 0 0 407.605 3.912 50 30 HHEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)c1 ZINC000008844458 571124919 /nfs/dbraw/zinc/12/49/19/571124919.db2.gz FKROUUVWRJEJOX-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H](c2cccs2)C2CCCC2)cc1 ZINC000040134275 571187195 /nfs/dbraw/zinc/18/71/95/571187195.db2.gz YANIRTNHDIFDTB-HXUWFJFHSA-N 0 0 402.541 3.582 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(F)cc3)C2)cc1OC ZINC000008970166 571194999 /nfs/dbraw/zinc/19/49/99/571194999.db2.gz HDWHUKHLXXLNLN-OYHNWAKOSA-N 0 0 420.444 3.850 50 30 HHEARN COc1ccc(Br)cc1CN(C)C(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000009053144 571216451 /nfs/dbraw/zinc/21/64/51/571216451.db2.gz HPESBGZATPMUCX-ZDUSSCGKSA-N 0 0 403.276 3.755 50 30 HHEARN N#CCOc1ccccc1C1=NO[C@@]2(C(=O)Nc3ccccc32)[C@H]1C(=O)c1ccccc1 ZINC000009129839 571227469 /nfs/dbraw/zinc/22/74/69/571227469.db2.gz PQYTZKZEVIYKPE-PXDATVDWSA-N 0 0 423.428 3.670 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3cccc(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171192 571233945 /nfs/dbraw/zinc/23/39/45/571233945.db2.gz QFSZPPAYKUJUSJ-UHFFFAOYSA-N 0 0 400.500 3.733 50 30 HHEARN CC(=O)C1=C(OC(=O)C(C)(C)C)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000009250807 571242200 /nfs/dbraw/zinc/24/22/00/571242200.db2.gz ZKQDFAJUHLTVAG-UHFFFAOYSA-N 0 0 413.495 3.738 50 30 HHEARN N#Cc1nc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCCCC1 ZINC000009281064 571244600 /nfs/dbraw/zinc/24/46/00/571244600.db2.gz SHJZVAIVHZJTBQ-GHRIWEEISA-N 0 0 424.551 3.980 50 30 HHEARN COc1cc(-c2c3c(C)nn(-c4ccccc4)c3[nH]c(=O)c2C#N)cc(OC)c1OC ZINC000009347850 571250326 /nfs/dbraw/zinc/25/03/26/571250326.db2.gz ZKSYGECSIXPPIH-UHFFFAOYSA-N 0 0 416.437 3.587 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009433871 571258578 /nfs/dbraw/zinc/25/85/78/571258578.db2.gz ZAMBNLBNAHKCCC-LJQANCHMSA-N 0 0 420.377 3.672 50 30 HHEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc1 ZINC000009477150 571261686 /nfs/dbraw/zinc/26/16/86/571261686.db2.gz PCDPCYHAQBTTHK-JAIQZWGSSA-N 0 0 412.419 3.981 50 30 HHEARN COc1ccc(-c2nc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)sc2C)cc1 ZINC000009496629 571263217 /nfs/dbraw/zinc/26/32/17/571263217.db2.gz MBCFOCLSQSUKFV-UHFFFAOYSA-N 0 0 422.510 3.875 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1cccnc1 ZINC000009515969 571264970 /nfs/dbraw/zinc/26/49/70/571264970.db2.gz MGWSIGMEPAZBPO-UHFFFAOYSA-N 0 0 408.483 3.662 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O ZINC000009702189 571280546 /nfs/dbraw/zinc/28/05/46/571280546.db2.gz BSJKGUYQIYPRNB-JZBBYPHDSA-N 0 0 421.493 3.799 50 30 HHEARN O=S(=O)(N=C1CCCCCCN1)c1cc(Br)ccc1Br ZINC000003241692 960478471 /nfs/dbraw/zinc/47/84/71/960478471.db2.gz GFVOFFGLDFNWTI-UHFFFAOYSA-N 0 0 424.158 3.853 50 30 HHEARN Cc1c(NC(=S)NN=C2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C ZINC000005445421 960724402 /nfs/dbraw/zinc/72/44/02/960724402.db2.gz UCMFJNDSAGEWGB-UHFFFAOYSA-N 0 0 405.527 3.511 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000005785624 960779885 /nfs/dbraw/zinc/77/98/85/960779885.db2.gz SNOGLXLSWRNHLF-UHFFFAOYSA-N 0 0 416.503 3.778 50 30 HHEARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000034889487 966417464 /nfs/dbraw/zinc/41/74/64/966417464.db2.gz JTEOTXKHQLNJNS-IJKLPWTBSA-N 0 0 417.509 3.724 50 30 HHEARN COc1cc(NC(=NCc2ccncc2)NC(=O)c2ccc(Cl)cc2)cc(OC)c1 ZINC000045939421 967601080 /nfs/dbraw/zinc/60/10/80/967601080.db2.gz IYZKWFBHVRFWLH-UHFFFAOYSA-N 0 0 424.888 3.960 50 30 HHEARN C[C@@H]1CCc2ccccc2N1C(=O)CON=C(N)c1cc(Br)cs1 ZINC000084705440 969037779 /nfs/dbraw/zinc/03/77/79/969037779.db2.gz DRNIDMPQLOOAII-LLVKDONJSA-N 0 0 408.321 3.515 50 30 HHEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1)O[C@H](C)C2 ZINC000096765462 969051163 /nfs/dbraw/zinc/05/11/63/969051163.db2.gz LWJVBTAUKRGTNX-JXMNSVBMSA-N 0 0 409.482 3.772 50 30 HHEARN O=C(/C=C\c1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000096891380 969054771 /nfs/dbraw/zinc/05/47/71/969054771.db2.gz PJAQMYFNWMIRQA-JYRVWZFOSA-N 0 0 407.495 3.553 50 30 HHEARN Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)/C=C\c2ccc(C#N)cc2)c1C ZINC000097674687 969181094 /nfs/dbraw/zinc/18/10/94/969181094.db2.gz DFGJUTSXBYTBEA-MLUDITRGSA-N 0 0 417.509 3.835 50 30 HHEARN COc1cc(/C=C/C(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc2c1OCCO2 ZINC000170612951 970493408 /nfs/dbraw/zinc/49/34/08/970493408.db2.gz CDKPYNZAVXLFTQ-FARCUNLSSA-N 0 0 407.344 3.863 50 30 HHEARN C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCSC1=Nc1ccccc1Cl)CS2 ZINC000254447338 970573105 /nfs/dbraw/zinc/57/31/05/970573105.db2.gz BDTJSXBMMAKPPW-RDTXWAMCSA-N 0 0 409.964 3.747 50 30 HHEARN Oc1ccc(Br)cc1C=NN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000254672456 970576386 /nfs/dbraw/zinc/57/63/86/970576386.db2.gz HSUWYXXHZGISPD-UHFFFAOYSA-N 0 0 408.727 3.960 50 30 HHEARN COc1ccc(Br)cc1C=Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000254707006 970576649 /nfs/dbraw/zinc/57/66/49/970576649.db2.gz KPVSOPOKZWOGQR-UHFFFAOYSA-N 0 0 423.332 3.993 50 30 HHEARN Cn1nc(C(=O)N2CCCSC2=Nc2ccccc2Cl)c2ccccc2c1=O ZINC000254760078 970579022 /nfs/dbraw/zinc/57/90/22/970579022.db2.gz UJHBAOLDPSQYGP-UHFFFAOYSA-N 0 0 412.902 3.854 50 30 HHEARN CCOC(=O)c1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)sc1N=CN(C)C ZINC000254808020 970580473 /nfs/dbraw/zinc/58/04/73/970580473.db2.gz LDMGZIRFMCNZEL-JCPMEUPPSA-N 0 0 410.499 3.952 50 30 HHEARN CCCc1cc(N2CCN(C(=O)c3ccco3)CC2)n2c3ccccc3nc2c1C#N ZINC000001104285 132237053 /nfs/dbraw/zinc/23/70/53/132237053.db2.gz SNIQBCMRFMSIBF-UHFFFAOYSA-N 0 0 413.481 3.867 50 30 HHEARN COC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)N[C@@H]1c1ccc(OC(F)F)cc1 ZINC000011561906 132348343 /nfs/dbraw/zinc/34/83/43/132348343.db2.gz RWUKCGOMIYLBKQ-GOSISDBHSA-N 0 0 413.380 3.878 50 30 HHEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000257359201 518207011 /nfs/dbraw/zinc/20/70/11/518207011.db2.gz YYTXZDGNEUXQKG-XVYBWSQTSA-N 0 0 410.576 3.758 50 30 HHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21 ZINC000032071341 518266739 /nfs/dbraw/zinc/26/67/39/518266739.db2.gz CEPCMABVLDUOMU-QHCPKHFHSA-N 0 0 416.868 3.842 50 30 HHEARN C#CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc2ncsc2c1 ZINC000101035763 518342422 /nfs/dbraw/zinc/34/24/22/518342422.db2.gz WMUIEZNXQBWVLX-XDOYNYLZSA-N 0 0 409.492 3.704 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)CC ZINC000036120247 518748877 /nfs/dbraw/zinc/74/88/77/518748877.db2.gz VFEMAGRDHSKDMO-FQEVSTJZSA-N 0 0 412.555 3.986 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)CC ZINC000036121797 518753906 /nfs/dbraw/zinc/75/39/06/518753906.db2.gz ILSAEEHRFDOADA-LJQANCHMSA-N 0 0 416.518 3.817 50 30 HHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1ccc(Cl)cc1 ZINC000035562504 518761039 /nfs/dbraw/zinc/76/10/39/518761039.db2.gz RUPWWOGXNKBIBP-UHFFFAOYSA-N 0 0 402.878 3.593 50 30 HHEARN C=CCN(Cc1ccc(S(=O)(=O)N2CCCC2)o1)Cc1ccc(Cl)s1 ZINC000047274694 518782564 /nfs/dbraw/zinc/78/25/64/518782564.db2.gz DEOWVBRIVUGPMF-UHFFFAOYSA-N 0 0 400.953 3.967 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)([C@H]2CCc3ccccc3C2=O)C1=O ZINC000001066376 518873849 /nfs/dbraw/zinc/87/38/49/518873849.db2.gz XVCHEWVBNQZVMA-KKSFZXQISA-N 0 0 412.283 3.615 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4cc(C)cc(C)c4o3)ccc2OCC1=O ZINC000032593365 518874432 /nfs/dbraw/zinc/87/44/32/518874432.db2.gz KSXHSGYBGMRXRF-UHFFFAOYSA-N 0 0 404.422 3.574 50 30 HHEARN C=CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000032088340 518875639 /nfs/dbraw/zinc/87/56/39/518875639.db2.gz PSNUARLGYZBBSI-DEOSSOPVSA-N 0 0 414.465 4.000 50 30 HHEARN C=CCNC(=O)c1cc2cc(N(Cc3ccccc3)S(C)(=O)=O)ccc2s1 ZINC000046073514 518932752 /nfs/dbraw/zinc/93/27/52/518932752.db2.gz VUOFTPZTMZKPEO-UHFFFAOYSA-N 0 0 400.525 3.783 50 30 HHEARN C=CCOc1cccn2c1nc(C)c(-c1cc(C)n(-c3ccccc3OC)n1)c2=O ZINC000035911524 519073870 /nfs/dbraw/zinc/07/38/70/519073870.db2.gz JHZMHZBTQSVSSI-UHFFFAOYSA-N 0 0 402.454 3.737 50 30 HHEARN C=CCn1c(CN(C)Cc2cccn2-c2ccccn2)nnc1SC[C@H]1CCCO1 ZINC000014998414 519179789 /nfs/dbraw/zinc/17/97/89/519179789.db2.gz PLPMCNKGHJITPV-LJQANCHMSA-N 0 0 424.574 3.553 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000000724013 519200958 /nfs/dbraw/zinc/20/09/58/519200958.db2.gz PAOSVVRUGAAJFO-CQSZACIVSA-N 0 0 417.600 3.873 50 30 HHEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@H]2c2cccc(OCc3ccccc3)c2)C1 ZINC000018190413 520268244 /nfs/dbraw/zinc/26/82/44/520268244.db2.gz SJAAYOORCBOPJY-NRFANRHFSA-N 0 0 401.470 3.910 50 30 HHEARN CC1(C)Cc2c(C#N)c(Nc3ccccc3)nc(NCCCN3CCOCC3)c2CO1 ZINC000020590909 520574523 /nfs/dbraw/zinc/57/45/23/520574523.db2.gz ILJUBEOSKLMDHH-UHFFFAOYSA-N 0 0 421.545 3.682 50 30 HHEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1 ZINC000083305780 520861306 /nfs/dbraw/zinc/86/13/06/520861306.db2.gz CFKYTRBNJIBNLP-WXVFVKJXSA-N 0 0 401.463 3.815 50 30 HHEARN CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(F)c(Br)c2)c1 ZINC000044027747 521995158 /nfs/dbraw/zinc/99/51/58/521995158.db2.gz BSJQLUNSEIVSDH-VQHVLOKHSA-N 0 0 412.280 3.735 50 30 HHEARN COc1cc(Cl)c(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c(OC)c1 ZINC000064838134 522525713 /nfs/dbraw/zinc/52/57/13/522525713.db2.gz YKYDTRVXKLBKQE-UHFFFAOYSA-N 0 0 401.875 3.684 50 30 HHEARN COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC ZINC000001832466 523452844 /nfs/dbraw/zinc/45/28/44/523452844.db2.gz PHMNDAPQFYCRCU-AUEPDCJTSA-N 0 0 423.498 3.786 50 30 HHEARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000021670439 523629632 /nfs/dbraw/zinc/62/96/32/523629632.db2.gz JTEOTXKHQLNJNS-BTUGVJQXSA-N 0 0 417.509 3.724 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1 ZINC000101315719 523664773 /nfs/dbraw/zinc/66/47/73/523664773.db2.gz SMBZXELZRDVSAT-DRAMBROLSA-N 0 0 408.454 3.632 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 ZINC000019762035 523969911 /nfs/dbraw/zinc/96/99/11/523969911.db2.gz INISUTIWWIZODB-AUSIDOKSSA-N 0 0 418.493 3.633 50 30 HHEARN COc1ccc(CCNc2oc(COc3ccc4c(c3)OCO4)nc2C#N)cc1OC ZINC000032093557 523979449 /nfs/dbraw/zinc/97/94/49/523979449.db2.gz NDZRBLOQHSNNEW-UHFFFAOYSA-N 0 0 423.425 3.526 50 30 HHEARN CN1c2ccc(Br)cc2[C@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000021343208 524031705 /nfs/dbraw/zinc/03/17/05/524031705.db2.gz GVAIBZQFONLXRM-FRTMFBJGSA-N 0 0 412.283 3.842 50 30 HHEARN CN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000021343212 524032014 /nfs/dbraw/zinc/03/20/14/524032014.db2.gz GVAIBZQFONLXRM-DVFCLZDLSA-N 0 0 412.283 3.842 50 30 HHEARN COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC ZINC000001429624 524114151 /nfs/dbraw/zinc/11/41/51/524114151.db2.gz HZIUUBCXQAFSCC-HKUYNNGSSA-N 0 0 420.509 3.897 50 30 HHEARN C[C@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2C1 ZINC000034878999 524443644 /nfs/dbraw/zinc/44/36/44/524443644.db2.gz SGKAPAQOKPOBJJ-ZDUSSCGKSA-N 0 0 417.556 3.596 50 30 HHEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2cc(Cl)cnc2[nH]1 ZINC000008496093 524529592 /nfs/dbraw/zinc/52/95/92/524529592.db2.gz BCDNOISHDIIGBD-UHFFFAOYSA-N 0 0 401.879 3.659 50 30 HHEARN Cc1cccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)c1 ZINC000020573702 524601897 /nfs/dbraw/zinc/60/18/97/524601897.db2.gz QROUHFQTWMJXIS-UHFFFAOYSA-N 0 0 422.554 3.708 50 30 HHEARN CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(CC#N)cc1 ZINC000000912876 525158248 /nfs/dbraw/zinc/15/82/48/525158248.db2.gz BXDQTZXNYKKRPF-UHFFFAOYSA-N 0 0 419.506 3.971 50 30 HHEARN Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 ZINC000040134661 525648208 /nfs/dbraw/zinc/64/82/08/525648208.db2.gz BWOWAFLORCCDCZ-QOCHGBHMSA-N 0 0 417.556 3.539 50 30 HHEARN C[C@H](NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)c1ccccc1 ZINC000025065794 525918440 /nfs/dbraw/zinc/91/84/40/525918440.db2.gz LPXORMXTXSPFJD-KRWDZBQOSA-N 0 0 419.485 3.983 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972463 526135492 /nfs/dbraw/zinc/13/54/92/526135492.db2.gz KKVOVIWEDFTXLI-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN Cc1cc(=O)oc2cc(OCC(=O)N(CCC#N)Cc3ccco3)c(Cl)cc12 ZINC000023104777 526148719 /nfs/dbraw/zinc/14/87/19/526148719.db2.gz HOAPBJROCGDZNR-UHFFFAOYSA-N 0 0 400.818 3.669 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cccc(C(F)(F)F)c1 ZINC000032827928 526526362 /nfs/dbraw/zinc/52/63/62/526526362.db2.gz WRHLATFTQXGGST-UHFFFAOYSA-N 0 0 413.403 3.708 50 30 HHEARN Cn1c(=O)cc(Oc2ccccc2/N=C\c2ccc(Cl)cc2Cl)n(C)c1=O ZINC000017299537 527029077 /nfs/dbraw/zinc/02/90/77/527029077.db2.gz QIDUZCOEGLMOEE-JJFYIABZSA-N 0 0 404.253 3.934 50 30 HHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccccc1 ZINC000020575628 527138933 /nfs/dbraw/zinc/13/89/33/527138933.db2.gz KNAQUEFFHBBIJK-RGEXLXHISA-N 0 0 410.520 3.912 50 30 HHEARN O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000100129827 527331729 /nfs/dbraw/zinc/33/17/29/527331729.db2.gz LHALXNPAORUJLM-RISCZKNCSA-N 0 0 418.371 3.774 50 30 HHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccccc1 ZINC000032972274 527629652 /nfs/dbraw/zinc/62/96/52/527629652.db2.gz VRQQJMZIBLSNLM-UHFFFAOYSA-N 0 0 404.518 3.501 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001032638 557147875 /nfs/dbraw/zinc/14/78/75/557147875.db2.gz FLMDQVQCXGUYGM-LHSJRXKWSA-N 0 0 407.422 3.543 50 30 HHEARN N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1 ZINC000001109933 557182582 /nfs/dbraw/zinc/18/25/82/557182582.db2.gz XRHFGSGVINGQGL-LJQANCHMSA-N 0 0 411.864 3.668 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000001126186 557195268 /nfs/dbraw/zinc/19/52/68/557195268.db2.gz WEEGXFDAIYSQRN-SECBINFHSA-N 0 0 414.346 3.902 50 30 HHEARN COc1cc(/C=C2\N=C(SC)SC2=O)cc(Br)c1OC(C)=O ZINC000001171692 557224620 /nfs/dbraw/zinc/22/46/20/557224620.db2.gz PQIXJFKQVPXXIJ-YHYXMXQVSA-N 0 0 402.291 3.716 50 30 HHEARN COc1cccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(Br)cc2)c1 ZINC000001220779 557248482 /nfs/dbraw/zinc/24/84/82/557248482.db2.gz DETFQSRLQYWBCC-KRWDZBQOSA-N 0 0 402.244 3.947 50 30 HHEARN CCCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002317463 557337004 /nfs/dbraw/zinc/33/70/04/557337004.db2.gz KBGQPNCCKTUHJD-UHFFFAOYSA-N 0 0 411.550 3.810 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002776430 557385451 /nfs/dbraw/zinc/38/54/51/557385451.db2.gz KEWXTNAHZFBBNJ-LJQANCHMSA-N 0 0 415.486 3.634 50 30 HHEARN CC(=O)C(C=Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)Nc1ccccc1 ZINC000004531778 557564330 /nfs/dbraw/zinc/56/43/30/557564330.db2.gz LXLNYTLDZPMROU-XSFVSMFZSA-N 0 0 410.429 3.986 50 30 HHEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)OC)cc3)S2)cc1 ZINC000004544514 557565512 /nfs/dbraw/zinc/56/55/12/557565512.db2.gz KPFXLHDMABNYSY-LDADJPATSA-N 0 0 412.467 3.529 50 30 HHEARN COc1cccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1 ZINC000004599253 557571209 /nfs/dbraw/zinc/57/12/09/557571209.db2.gz HRXANZMMHZYOBH-VFOOBRQFSA-N 0 0 403.891 3.939 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)s1 ZINC000004766985 557596176 /nfs/dbraw/zinc/59/61/76/557596176.db2.gz VMUJPIKXVDBYJJ-WQFAYQGZSA-N 0 0 417.527 3.621 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)cc1 ZINC000004766216 557596243 /nfs/dbraw/zinc/59/62/43/557596243.db2.gz UIAZTPBQJGAPJM-WNYOCNMUSA-N 0 0 411.498 3.560 50 30 HHEARN C=CCc1cccc2cc(C(=O)NC3=C(C)N(C)[C@H](c4ccccc4)C3=O)c(=O)oc21 ZINC000004833142 557604340 /nfs/dbraw/zinc/60/43/40/557604340.db2.gz LUSDXOQYTNQOIL-OAQYLSRUSA-N 0 0 414.461 3.739 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1 ZINC000004986735 557621046 /nfs/dbraw/zinc/62/10/46/557621046.db2.gz LOZVIRKBVFJOFX-CRAIPNDOSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)cc1 ZINC000004986743 557621048 /nfs/dbraw/zinc/62/10/48/557621048.db2.gz WBFADTQKCNUZCH-HNAYVOBHSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005817920 557676326 /nfs/dbraw/zinc/67/63/26/557676326.db2.gz URDNHOLFMKVITJ-AZUAARDMSA-N 0 0 411.429 3.592 50 30 HHEARN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000006693050 557715328 /nfs/dbraw/zinc/71/53/28/557715328.db2.gz WMCLUKZUUPOWFW-OAQYLSRUSA-N 0 0 423.509 3.571 50 30 HHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000006820441 557725201 /nfs/dbraw/zinc/72/52/01/557725201.db2.gz DZLZNRHWMOXNJE-KGLIPLIRSA-N 0 0 413.495 3.778 50 30 HHEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000002791160 557764115 /nfs/dbraw/zinc/76/41/15/557764115.db2.gz OCSDVABKGMDGRX-UFWORHAWSA-N 0 0 409.374 3.900 50 30 HHEARN COC(=O)c1ccc(COc2ccccc2/C=N/n2c(SC)nnc2C(F)F)o1 ZINC000002792650 557764654 /nfs/dbraw/zinc/76/46/54/557764654.db2.gz COLJSTJXEIBVFI-ZVBGSRNCSA-N 0 0 422.413 3.778 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009109035 557823904 /nfs/dbraw/zinc/82/39/04/557823904.db2.gz QTAFGVGGQLWZNC-HXUWFJFHSA-N 0 0 405.450 3.835 50 30 HHEARN CCOC(=O)COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000009311663 557836455 /nfs/dbraw/zinc/83/64/55/557836455.db2.gz FQSCZCWPCOQINQ-VXLYETTFSA-N 0 0 422.235 3.745 50 30 HHEARN COc1ccc(/C=C\C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)cc1OC ZINC000097655180 557843180 /nfs/dbraw/zinc/84/31/80/557843180.db2.gz REMDNKLVUBJKFS-WQLSENKSSA-N 0 0 408.454 3.516 50 30 HHEARN CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(Cl)cc1 ZINC000004335512 558261863 /nfs/dbraw/zinc/26/18/63/558261863.db2.gz YXVSTHCCQKIZKL-UHFFFAOYSA-N 0 0 417.918 3.912 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000012438258 558409828 /nfs/dbraw/zinc/40/98/28/558409828.db2.gz CWABUOSNESLJLF-NVAPAJGBSA-N 0 0 414.917 3.842 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000012465660 558420468 /nfs/dbraw/zinc/42/04/68/558420468.db2.gz SYIIZPCVRKNDEO-NKWDDMGQSA-N 0 0 413.499 3.684 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c1C#N ZINC000010711552 558425618 /nfs/dbraw/zinc/42/56/18/558425618.db2.gz MXPJKYHPSMDJTQ-AWEZNQCLSA-N 0 0 421.522 3.683 50 30 HHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000005241616 558465275 /nfs/dbraw/zinc/46/52/75/558465275.db2.gz CQLOXAKHFMNZFR-VXAPJYQHSA-N 0 0 412.964 3.522 50 30 HHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2ccc(Cl)cc2)S1 ZINC000013423911 558532058 /nfs/dbraw/zinc/53/20/58/558532058.db2.gz UCJQKRUPRQDTQW-BSBNDGSWSA-N 0 0 403.891 3.939 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)ccc1OC ZINC000013482302 558534436 /nfs/dbraw/zinc/53/44/36/558534436.db2.gz AZSRKVIHKAFTKV-ZTHZXAOBSA-N 0 0 422.481 3.935 50 30 HHEARN COCCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1 ZINC000004444645 558591897 /nfs/dbraw/zinc/59/18/97/558591897.db2.gz BHQQVFLDROFRHD-INIZCTEOSA-N 0 0 421.526 3.891 50 30 HHEARN CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)S1 ZINC000013880849 558599428 /nfs/dbraw/zinc/59/94/28/558599428.db2.gz YFBFQWIPLNFEHH-VXLYETTFSA-N 0 0 420.450 3.704 50 30 HHEARN N#Cc1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000004496235 558614911 /nfs/dbraw/zinc/61/49/11/558614911.db2.gz ZCABJVKYVRDRSB-UHFFFAOYSA-N 0 0 408.932 3.954 50 30 HHEARN CCOc1ccc(C2=C(C(=O)CC)Sc3nnc(CC)n3N2C(=O)CC)cc1 ZINC000004518302 558642221 /nfs/dbraw/zinc/64/22/21/558642221.db2.gz VWWSWPWYZFZRMM-UHFFFAOYSA-N 0 0 400.504 3.567 50 30 HHEARN COc1ccccc1CN=Nc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)cs1 ZINC000015230905 558729197 /nfs/dbraw/zinc/72/91/97/558729197.db2.gz OAJSVLHHPXRICH-UDWIEESQSA-N 0 0 416.528 3.515 50 30 HHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(C#N)c1C ZINC000004570305 558735325 /nfs/dbraw/zinc/73/53/25/558735325.db2.gz FQGCJZUFGCMONN-ZDUSSCGKSA-N 0 0 417.556 3.910 50 30 HHEARN COc1cc(C=NNc2nc3ccccc3[nH]2)cc(I)c1OC ZINC000016195153 558777852 /nfs/dbraw/zinc/77/78/52/558777852.db2.gz UOLMUDQKDCRUME-GIJQJNRQSA-N 0 0 422.226 3.631 50 30 HHEARN CSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(F)cc1-2 ZINC000032997918 558808693 /nfs/dbraw/zinc/80/86/93/558808693.db2.gz CYWNXUGKDPPUNO-IBGZPJMESA-N 0 0 407.430 3.715 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000017056197 558813404 /nfs/dbraw/zinc/81/34/04/558813404.db2.gz KWUMUDRMQXETBO-SFHVURJKSA-N 0 0 401.484 3.680 50 30 HHEARN CCCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000017081888 558813782 /nfs/dbraw/zinc/81/37/82/558813782.db2.gz PNFXKMDCPCXZRE-UCQKPKSFSA-N 0 0 400.479 3.871 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)ccc2O1 ZINC000017886757 558828433 /nfs/dbraw/zinc/82/84/33/558828433.db2.gz CUUFOTMEBFJSFD-SPLOXXLWSA-N 0 0 416.433 3.777 50 30 HHEARN N#Cc1cccc(S(=O)(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1 ZINC000010626197 558829763 /nfs/dbraw/zinc/82/97/63/558829763.db2.gz RIJLSKZOBCOBPL-UHFFFAOYSA-N 0 0 414.874 3.615 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccncc1)CN(c1ccc2c(c1)OCCO2)CO3 ZINC000013720979 558859050 /nfs/dbraw/zinc/85/90/50/558859050.db2.gz VPJIIPLWMGLYCA-JJFYIABZSA-N 0 0 414.417 3.826 50 30 HHEARN CNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1ccc(C)cc1C ZINC000004616346 558860180 /nfs/dbraw/zinc/86/01/80/558860180.db2.gz PCVUVQZZHFOZBJ-OEAKJJBVSA-N 0 0 401.532 3.588 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000004681999 558894919 /nfs/dbraw/zinc/89/49/19/558894919.db2.gz CQYGOWHAFBHYPV-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccc2ccccc2c1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004714578 558914539 /nfs/dbraw/zinc/91/45/39/558914539.db2.gz GFZHNOUHVDIKAT-LFVJCYFKSA-N 0 0 417.517 3.680 50 30 HHEARN Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022998620 558984447 /nfs/dbraw/zinc/98/44/47/558984447.db2.gz YCGAJMNDUUHSHM-UHFFFAOYSA-N 0 0 420.538 3.764 50 30 HHEARN N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCN(Cc1ccccc1)C2 ZINC000033317833 559055753 /nfs/dbraw/zinc/05/57/53/559055753.db2.gz CSJQFKBHFHXPGW-UHFFFAOYSA-N 0 0 421.551 3.699 50 30 HHEARN N#Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1 ZINC000023271290 559076922 /nfs/dbraw/zinc/07/69/22/559076922.db2.gz KLZIXQHITSHONT-MRXNPFEDSA-N 0 0 409.511 3.660 50 30 HHEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@H]2CC(=O)NC2=O)cc1OC ZINC000095528628 559086484 /nfs/dbraw/zinc/08/64/84/559086484.db2.gz SRSAVYUBXZFYRF-SFHVURJKSA-N 0 0 413.499 3.512 50 30 HHEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2 ZINC000096737100 559112179 /nfs/dbraw/zinc/11/21/79/559112179.db2.gz PUJSMRIPTSOWRE-UFIXSJTLSA-N 0 0 417.874 3.659 50 30 HHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(F)cc1 ZINC000100058867 559129285 /nfs/dbraw/zinc/12/92/85/559129285.db2.gz BMQRKVPGVDAKOR-BRUSPLQXSA-N 0 0 418.881 3.793 50 30 HHEARN Cc1ccccc1N1C(=O)C[C@H](SC(=N)NN=Cc2ccc(Cl)cc2)C1=O ZINC000100331442 559134251 /nfs/dbraw/zinc/13/42/51/559134251.db2.gz INBQTTGXTNTEKQ-RSFOSLOZSA-N 0 0 400.891 3.572 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CCSc1nnnn1-c1ccccc1)CCCCC2 ZINC000014129658 559153079 /nfs/dbraw/zinc/15/30/79/559153079.db2.gz IBVRSUUIFDLGML-UHFFFAOYSA-N 0 0 424.555 3.985 50 30 HHEARN CC(=O)N(c1ccc(Br)cc1)C1=C(N(C)C)C(=O)c2ccccc2C1=O ZINC000004826399 559154841 /nfs/dbraw/zinc/15/48/41/559154841.db2.gz SZAQLKWSUNCNCV-UHFFFAOYSA-N 0 0 413.271 3.654 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN(C)[C@H](C)c2ccc(F)cc2)c1C#N ZINC000014236240 559160891 /nfs/dbraw/zinc/16/08/91/559160891.db2.gz BUJQFBGKUBHXHP-XLIONFOSSA-N 0 0 412.509 3.926 50 30 HHEARN CCOc1ccccc1Nc1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)s1 ZINC000004843436 559171904 /nfs/dbraw/zinc/17/19/04/559171904.db2.gz GLHAENZTVUDSPY-GOSISDBHSA-N 0 0 403.533 3.581 50 30 HHEARN O=C1C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1c1ccccc1 ZINC000100327175 559194420 /nfs/dbraw/zinc/19/44/20/559194420.db2.gz SDRFOQWINUVXAK-QOCHGBHMSA-N 0 0 403.354 3.998 50 30 HHEARN COc1cccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1 ZINC000100369492 559196885 /nfs/dbraw/zinc/19/68/85/559196885.db2.gz HRXANZMMHZYOBH-QKDOTCOFSA-N 0 0 403.891 3.939 50 30 HHEARN N#Cc1nc(=O)n(-c2cccc(C(F)(F)F)c2)c(N)c1N=CC=Cc1ccccc1 ZINC000100406791 559198960 /nfs/dbraw/zinc/19/89/60/559198960.db2.gz QEMKCMBPLQHLLE-GFJVOUKTSA-N 0 0 409.371 3.951 50 30 HHEARN CC(C)(C)c1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)cc1 ZINC000004987731 559223413 /nfs/dbraw/zinc/22/34/13/559223413.db2.gz SCGUKFBSDPIMFS-UHFFFAOYSA-N 0 0 414.512 3.590 50 30 HHEARN C=C(C)Cn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCCC3 ZINC000005017245 559228595 /nfs/dbraw/zinc/22/85/95/559228595.db2.gz KHNSYCJAAVBJQV-UHFFFAOYSA-N 0 0 420.556 3.527 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC ZINC000005017840 559228706 /nfs/dbraw/zinc/22/87/06/559228706.db2.gz SRJISTVTQYIXCE-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NCCc1ccccc1 ZINC000005106778 559245992 /nfs/dbraw/zinc/24/59/92/559245992.db2.gz OZZKWZYILMCIAT-UHFFFAOYSA-N 0 0 418.522 3.515 50 30 HHEARN Cc1nc(-c2ccc(CNC(=O)C3CCN(c4ccc(C#N)cn4)CC3)cc2)cs1 ZINC000024208216 559277530 /nfs/dbraw/zinc/27/75/30/559277530.db2.gz GUZYOTRAVGPUOB-UHFFFAOYSA-N 0 0 417.538 3.918 50 30 HHEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000626591 560178538 /nfs/dbraw/zinc/17/85/38/560178538.db2.gz XPGFHNDBGHFQQE-GOSISDBHSA-N 0 0 405.878 3.974 50 30 biogenic,in-vitro HHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000005267750 560554288 /nfs/dbraw/zinc/55/42/88/560554288.db2.gz MFIBFXQBWYXXGR-YUMLTWSLSA-N 0 0 412.964 3.522 50 30 HHEARN CC[C@@H](C)C(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000005274254 560561330 /nfs/dbraw/zinc/56/13/30/560561330.db2.gz OVINKXATWSISSM-CQSZACIVSA-N 0 0 422.533 3.756 50 30 HHEARN CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000005318707 560564084 /nfs/dbraw/zinc/56/40/84/560564084.db2.gz ZSJAMKKWJPYYJE-UHFFFAOYSA-N 0 0 416.397 3.702 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccnc2)c1 ZINC000005408622 560583770 /nfs/dbraw/zinc/58/37/70/560583770.db2.gz KCXXKQNOUYHTTN-OAQYLSRUSA-N 0 0 415.449 3.654 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)c1C ZINC000003352976 560593976 /nfs/dbraw/zinc/59/39/76/560593976.db2.gz AVGCYVPSYSSKIQ-VQHVLOKHSA-N 0 0 408.454 3.641 50 30 HHEARN C=CCNC(=S)Nc1c2cc3c(nc2sc1C(=O)OCC)CC(C)(C)OC3 ZINC000005478009 560594935 /nfs/dbraw/zinc/59/49/35/560594935.db2.gz IULSWIGCMDFXHX-UHFFFAOYSA-N 0 0 405.545 3.797 50 30 HHEARN C=C(C)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@@](C)(CC)OC3 ZINC000005478070 560594987 /nfs/dbraw/zinc/59/49/87/560594987.db2.gz JBXGVFIFPXZRQQ-GOSISDBHSA-N 0 0 400.533 3.800 50 30 HHEARN C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1 ZINC000005505084 560598660 /nfs/dbraw/zinc/59/86/60/560598660.db2.gz TZMWUVQFBFMWSN-HXUWFJFHSA-N 0 0 420.538 3.823 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000005789335 560627561 /nfs/dbraw/zinc/62/75/61/560627561.db2.gz XFIGXQLATSLTPE-ZFAMVZCKSA-N 0 0 402.472 3.673 50 30 HHEARN CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cnn(C)c2)C2=C(CCCC2=O)N1 ZINC000005614388 560630978 /nfs/dbraw/zinc/63/09/78/560630978.db2.gz CQRQDXBWZFTYQZ-LJQANCHMSA-N 0 0 419.510 3.636 50 30 HHEARN CN(C)c1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000018195718 560782353 /nfs/dbraw/zinc/78/23/53/560782353.db2.gz XHMOFGOOEDQYRQ-HXUWFJFHSA-N 0 0 400.482 3.796 50 30 HHEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)cc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201137 560783182 /nfs/dbraw/zinc/78/31/82/560783182.db2.gz ZPZNUNFFIQLICK-ZDUSSCGKSA-N 0 0 412.232 3.535 50 30 HHEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201139 560783190 /nfs/dbraw/zinc/78/31/90/560783190.db2.gz ZPZNUNFFIQLICK-CYBMUJFWSA-N 0 0 412.232 3.535 50 30 HHEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000018209110 560784434 /nfs/dbraw/zinc/78/44/34/560784434.db2.gz HCTFNLOJTXUFKE-SBUZPKSBSA-N 0 0 407.467 3.871 50 30 HHEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101314066 560791552 /nfs/dbraw/zinc/79/15/52/560791552.db2.gz POKNIYHNVXXDKH-JBCNATCCSA-N 0 0 416.433 3.861 50 30 HHEARN COc1ccc(OC)c([C@@H]2N[C@H](c3cc(OC)ccc3OC)C/C(=N/O)[C@@H]2C)c1 ZINC000101390059 560794133 /nfs/dbraw/zinc/79/41/33/560794133.db2.gz DGORHNKKUOXTDZ-CFCDZYJOSA-N 0 0 400.475 3.963 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102501544 560812665 /nfs/dbraw/zinc/81/26/65/560812665.db2.gz NZRNZQXYJWNAGZ-NHFXJNLRSA-N 0 0 415.405 3.612 50 30 HHEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102510243 560814874 /nfs/dbraw/zinc/81/48/74/560814874.db2.gz GLPBRPVRSJVJMP-JBCNATCCSA-N 0 0 418.424 3.851 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccs1 ZINC000102692912 560819941 /nfs/dbraw/zinc/81/99/41/560819941.db2.gz KGRAESWUOUYUQI-LFVOPCPISA-N 0 0 415.511 3.912 50 30 HHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000102744059 560823775 /nfs/dbraw/zinc/82/37/75/560823775.db2.gz YEAKMHICROJYOS-MRJHHRETSA-N 0 0 403.482 3.541 50 30 HHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000102750568 560825458 /nfs/dbraw/zinc/82/54/58/560825458.db2.gz DRIPKEYYPUUHGC-WOOAAIBNSA-N 0 0 424.453 3.913 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1 ZINC000102858588 560831137 /nfs/dbraw/zinc/83/11/37/560831137.db2.gz ZNJXTRFCMCOOPY-WOOAAIBNSA-N 0 0 406.463 3.774 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102859374 560831280 /nfs/dbraw/zinc/83/12/80/560831280.db2.gz WZHIJKGQYGXRHB-YDJIHCHBSA-N 0 0 405.429 3.534 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)c1 ZINC000102876795 560833395 /nfs/dbraw/zinc/83/33/95/560833395.db2.gz RPEHRUTYYYCGQE-YDJIHCHBSA-N 0 0 404.422 3.614 50 30 HHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1cc(Br)c[nH]1 ZINC000104175896 560849149 /nfs/dbraw/zinc/84/91/49/560849149.db2.gz UGABXSQWORXGEM-RQZCQDPDSA-N 0 0 403.276 3.815 50 30 HHEARN N#Cc1c(COC(=O)c2cccc(I)c2)cn2ccccc12 ZINC000014858076 560875441 /nfs/dbraw/zinc/87/54/41/560875441.db2.gz CHEHXVWAXQBFTM-UHFFFAOYSA-N 0 0 402.191 3.773 50 30 HHEARN CCOC(=O)c1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(F)cc2)cc1 ZINC000045939873 568421653 /nfs/dbraw/zinc/42/16/53/568421653.db2.gz VOYNTVCHEUFXCM-UHFFFAOYSA-N 0 0 420.444 3.605 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2)c1 ZINC000046125862 568428539 /nfs/dbraw/zinc/42/85/39/568428539.db2.gz AQMLTDRDJMCBFA-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN O=C(N=C(NCc1ccccn1)Nc1cccc(Cl)c1)c1ccc2c(c1)OCO2 ZINC000046125924 568428544 /nfs/dbraw/zinc/42/85/44/568428544.db2.gz QKUFXJSREFTPKR-UHFFFAOYSA-N 0 0 408.845 3.862 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)c1 ZINC000046127783 568428932 /nfs/dbraw/zinc/42/89/32/568428932.db2.gz OZAIOODXFOEROU-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccccc2C)ccc1C ZINC000046129354 568429127 /nfs/dbraw/zinc/42/91/27/568429127.db2.gz SQLLXPZLDWKSCO-LJQANCHMSA-N 0 0 408.502 3.639 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@@H]2CCCO2)cc1Cl ZINC000046131364 568429395 /nfs/dbraw/zinc/42/93/95/568429395.db2.gz JWIJAJQYQXKUKS-INIZCTEOSA-N 0 0 405.857 3.865 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@@H]2CCCO2)cc1 ZINC000046133393 568429513 /nfs/dbraw/zinc/42/95/13/568429513.db2.gz LBDMKQHHPGISPY-IBGZPJMESA-N 0 0 411.502 3.643 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@H]2CCCO2)cc1 ZINC000046133406 568429525 /nfs/dbraw/zinc/42/95/25/568429525.db2.gz SLCLMRTWSHWKQE-OAQYLSRUSA-N 0 0 408.502 3.584 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@@H]2CCCO2)cc1 ZINC000046133410 568429557 /nfs/dbraw/zinc/42/95/57/568429557.db2.gz BCAKMRCJEDHWTK-NRFANRHFSA-N 0 0 422.529 3.893 50 30 HHEARN CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C(C)C)cc2)cc1 ZINC000046134260 568429836 /nfs/dbraw/zinc/42/98/36/568429836.db2.gz ILFBZQLEKNTDPK-UHFFFAOYSA-N 0 0 422.573 3.903 50 30 HHEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(OC)cc(OC)c2)cc1 ZINC000046132502 568430297 /nfs/dbraw/zinc/43/02/97/568430297.db2.gz JBISCYCLRGFVIU-LJQANCHMSA-N 0 0 411.502 3.643 50 30 HHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(Br)c1)c1cccc(F)c1 ZINC000046132744 568430328 /nfs/dbraw/zinc/43/03/28/568430328.db2.gz BNQHXEDNBBRADO-QGZVFWFLSA-N 0 0 420.282 3.965 50 30 HHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1 ZINC000002704542 568453950 /nfs/dbraw/zinc/45/39/50/568453950.db2.gz OYACQLJQGRMGBT-FQEVSTJZSA-N 0 0 409.413 3.689 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F ZINC000024929719 568490557 /nfs/dbraw/zinc/49/05/57/568490557.db2.gz WJQPUCSQXUFVQF-KZULUSFZSA-N 0 0 407.344 3.944 50 30 HHEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1 ZINC000022918454 568500637 /nfs/dbraw/zinc/50/06/37/568500637.db2.gz YGIDRTAADPLQJB-UHFFFAOYSA-N 0 0 403.313 3.621 50 30 HHEARN CCOc1ccc(CCNc2nc(C)c([N+](=O)[O-])c(COC)c2C#N)cc1OCC ZINC000019933509 568585694 /nfs/dbraw/zinc/58/56/94/568585694.db2.gz ATILEKQDISGKSC-UHFFFAOYSA-N 0 0 414.462 3.768 50 30 HHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccs1 ZINC000020309232 568598191 /nfs/dbraw/zinc/59/81/91/568598191.db2.gz SWWXDWFJIQPPLR-KRWDZBQOSA-N 0 0 420.918 3.637 50 30 HHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1 ZINC000020309369 568598312 /nfs/dbraw/zinc/59/83/12/568598312.db2.gz CNONCLAELZUHNS-NRFANRHFSA-N 0 0 416.477 3.685 50 30 HHEARN COC(=O)c1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1 ZINC000012390155 568693896 /nfs/dbraw/zinc/69/38/96/568693896.db2.gz NGQHZQFTBUREEW-ACJLOTCBSA-N 0 0 422.466 3.897 50 30 HHEARN COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)o2)c(OC)c1 ZINC000021571969 568718997 /nfs/dbraw/zinc/71/89/97/568718997.db2.gz UPOOJJPMFAFSOZ-LBPRGKRZSA-N 0 0 410.455 3.745 50 30 HHEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012438235 568723085 /nfs/dbraw/zinc/72/30/85/568723085.db2.gz RSFBCEDIGLWNTP-IVTNFPRSSA-N 0 0 423.519 3.916 50 30 HHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)Nc1cccc(OC)c1)C2 ZINC000096309633 568724255 /nfs/dbraw/zinc/72/42/55/568724255.db2.gz OTGUNNXBIRNKQE-QHCPKHFHSA-N 0 0 423.517 3.644 50 30 biogenic HHEARN C=CCN1C(=O)S/C(=C\c2ccc(OC)c(I)c2)C1=O ZINC000096472272 568754575 /nfs/dbraw/zinc/75/45/75/568754575.db2.gz YQCDERJGVNTLEL-WQLSENKSSA-N 0 0 401.225 3.522 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2C1 ZINC000021822231 568754577 /nfs/dbraw/zinc/75/45/77/568754577.db2.gz KTAHIGYBMGLLFY-QGZVFWFLSA-N 0 0 408.571 3.501 50 30 HHEARN N#Cc1ccc(Oc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1 ZINC000096581673 568762645 /nfs/dbraw/zinc/76/26/45/568762645.db2.gz UNMCDMPVSOZUGR-UHFFFAOYSA-N 0 0 408.849 3.769 50 30 HHEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(N)=O)c2C#N)cc1OC ZINC000001109124 568768723 /nfs/dbraw/zinc/76/87/23/568768723.db2.gz YZVKRMYFDPMPEX-UHFFFAOYSA-N 0 0 405.479 3.882 50 30 HHEARN CCOc1ccc(C(=O)N2CCC[C@]3(C2)Nc2ccccc2NC3=NCCOC)cc1 ZINC000097161297 568769021 /nfs/dbraw/zinc/76/90/21/568769021.db2.gz PZKGXKNINKJHTN-XMMPIXPASA-N 0 0 422.529 3.643 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000002495303 568776423 /nfs/dbraw/zinc/77/64/23/568776423.db2.gz MNGZHZWEPFIACX-UZLBHIALSA-N 0 0 405.450 3.553 50 30 HHEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)o2)cc1 ZINC000002620018 568786993 /nfs/dbraw/zinc/78/69/93/568786993.db2.gz PXUHSPMDJZYOSB-UHFFFAOYSA-N 0 0 412.446 3.923 50 30 HHEARN Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(F)cc1 ZINC000002623935 568788748 /nfs/dbraw/zinc/78/87/48/568788748.db2.gz SYRPUZUNKZJBAB-UHFFFAOYSA-N 0 0 413.453 3.799 50 30 HHEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002635870 568792076 /nfs/dbraw/zinc/79/20/76/568792076.db2.gz XYRCQVMSFFCGOV-UHFFFAOYSA-N 0 0 413.568 3.712 50 30 HHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCN1C(=O)c2ccccc2C1=O ZINC000002652471 568796752 /nfs/dbraw/zinc/79/67/52/568796752.db2.gz ZHNGJKXJSBMEAE-UHFFFAOYSA-N 0 0 411.870 3.582 50 30 HHEARN COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1 ZINC000002873082 568813998 /nfs/dbraw/zinc/81/39/98/568813998.db2.gz VTCRNFZGXYAKKX-UHFFFAOYSA-N 0 0 414.259 3.931 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C#N)c1C ZINC000001202067 568823231 /nfs/dbraw/zinc/82/32/31/568823231.db2.gz LOUBKRDKNNERCO-UHFFFAOYSA-N 0 0 409.467 3.769 50 30 HHEARN COc1cc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000005860817 568826253 /nfs/dbraw/zinc/82/62/53/568826253.db2.gz RQXJAROMCZJPSX-MRXNPFEDSA-N 0 0 413.499 3.549 50 30 HHEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000005869440 568827268 /nfs/dbraw/zinc/82/72/68/568827268.db2.gz PJKHDCLSIPUFOP-UHFFFAOYSA-N 0 0 419.510 3.954 50 30 HHEARN Cc1nnc(Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(C#N)c1C ZINC000012540291 568847909 /nfs/dbraw/zinc/84/79/09/568847909.db2.gz YQEBHIJKZZBCJR-ZDUSSCGKSA-N 0 0 413.938 3.973 50 30 HHEARN C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)N(C)C1(C#N)CCCCC1 ZINC000057524999 568850422 /nfs/dbraw/zinc/85/04/22/568850422.db2.gz XUTXIURLXJYSQZ-OAHLLOKOSA-N 0 0 402.926 3.952 50 30 HHEARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1C ZINC000003279936 568850686 /nfs/dbraw/zinc/85/06/86/568850686.db2.gz WIJJTTFDJGDQAH-JTQLQIEISA-N 0 0 413.499 3.688 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(CCc4ccccc4)CC3=O)n2)cc1OC ZINC000003295313 568852679 /nfs/dbraw/zinc/85/26/79/568852679.db2.gz UCEPRGMOJZOMBB-UHFFFAOYSA-N 0 0 421.522 3.582 50 30 HHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2 ZINC000003399554 568857871 /nfs/dbraw/zinc/85/78/71/568857871.db2.gz WEKBASSWXCNUHI-OAHLLOKOSA-N 0 0 412.511 3.985 50 30 HHEARN COc1ccc(S(=O)(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1NC(C)=O ZINC000012560622 568858316 /nfs/dbraw/zinc/85/83/16/568858316.db2.gz HVVVPRYHKYQYRK-UHFFFAOYSA-N 0 0 420.490 3.854 50 30 HHEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1 ZINC000003655706 568866790 /nfs/dbraw/zinc/86/67/90/568866790.db2.gz PNFKVWMOVDWULE-GOSISDBHSA-N 0 0 417.446 3.959 50 30 HHEARN Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccccc1C#N ZINC000003280784 568871577 /nfs/dbraw/zinc/87/15/77/568871577.db2.gz QXOITWGKAQEACK-UHFFFAOYSA-N 0 0 422.872 3.869 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(I)c2)c1C ZINC000003291839 568873742 /nfs/dbraw/zinc/87/37/42/568873742.db2.gz QNGTZJBNBSLHHT-UHFFFAOYSA-N 0 0 423.250 3.935 50 30 HHEARN CO/N=C/c1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000004049819 568880393 /nfs/dbraw/zinc/88/03/93/568880393.db2.gz DMLZZDIIBORVEP-HYARGMPZSA-N 0 0 416.865 3.581 50 30 HHEARN Cc1cc(C)n2c(nnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1 ZINC000003345764 568884593 /nfs/dbraw/zinc/88/45/93/568884593.db2.gz LCBJHIHRDLUFSD-JTQLQIEISA-N 0 0 412.544 3.530 50 30 HHEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCn3cccc3[C@H]2C)cc1 ZINC000012642492 568885285 /nfs/dbraw/zinc/88/52/85/568885285.db2.gz XJMQCPDWRNADPE-GOSISDBHSA-N 0 0 417.513 3.791 50 30 HHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000058159548 568892604 /nfs/dbraw/zinc/89/26/04/568892604.db2.gz GVNLNISKWJGFNO-HNNXBMFYSA-N 0 0 402.420 3.726 50 30 HHEARN CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1OC ZINC000003406584 568897237 /nfs/dbraw/zinc/89/72/37/568897237.db2.gz QGWPXEYOOUXPQK-CQSZACIVSA-N 0 0 407.499 3.965 50 30 HHEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1 ZINC000003525463 568912439 /nfs/dbraw/zinc/91/24/39/568912439.db2.gz LWFINWABYAEZHQ-IAGOWNOFSA-N 0 0 412.511 3.582 50 30 HHEARN Cc1cc(C)c(C#N)c(SCc2cc(=O)n3cc(Br)ccc3n2)n1 ZINC000003527955 568912640 /nfs/dbraw/zinc/91/26/40/568912640.db2.gz XEZDGAXZZTZWRO-UHFFFAOYSA-N 0 0 401.289 3.633 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)cc1OC ZINC000045939550 568920888 /nfs/dbraw/zinc/92/08/88/568920888.db2.gz XSGBWAILKHLUDX-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Br)s3)sc2C1 ZINC000004275193 568958012 /nfs/dbraw/zinc/95/80/12/568958012.db2.gz SIORQXSMDBQMBL-UHFFFAOYSA-N 0 0 410.318 3.601 50 30 HHEARN CCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C#N)cn3)cc2)cc1 ZINC000012753880 568942092 /nfs/dbraw/zinc/94/20/92/568942092.db2.gz UUAFPUQKCJYIMB-UHFFFAOYSA-N 0 0 409.467 3.969 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014943967 568957596 /nfs/dbraw/zinc/95/75/96/568957596.db2.gz ZDXCZXCZJTWWRN-SXGZJXTBSA-N 0 0 413.470 3.681 50 30 HHEARN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Oc3ccccc3C#N)cc2)cc1 ZINC000015657007 568958054 /nfs/dbraw/zinc/95/80/54/568958054.db2.gz VDFGAPSEIVZKFM-UHFFFAOYSA-N 0 0 406.463 3.911 50 30 HHEARN N#CC1(NC(=O)COC(=O)c2ccccc2OCc2ccc(F)cc2)CCCCC1 ZINC000007975575 568960137 /nfs/dbraw/zinc/96/01/37/568960137.db2.gz QQZCSLJWYIVFDB-UHFFFAOYSA-N 0 0 410.445 3.904 50 30 HHEARN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O ZINC000004688485 568964003 /nfs/dbraw/zinc/96/40/03/568964003.db2.gz VIQUBFBQGFHYBN-LICLKQGHSA-N 0 0 400.276 3.935 50 30 HHEARN C=CCNc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-] ZINC000004740916 568964253 /nfs/dbraw/zinc/96/42/53/568964253.db2.gz XOCLDLPMZGOKMH-UHFFFAOYSA-N 0 0 400.866 3.809 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccs1 ZINC000007990973 568976062 /nfs/dbraw/zinc/97/60/62/568976062.db2.gz HLOZLALPOMOFQG-CQSZACIVSA-N 0 0 401.513 3.670 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccs1 ZINC000007990972 568976130 /nfs/dbraw/zinc/97/61/30/568976130.db2.gz HLOZLALPOMOFQG-AWEZNQCLSA-N 0 0 401.513 3.670 50 30 HHEARN C=CCn1c(CN(C)Cc2cnn(C)c2C)nnc1SCc1cccc(F)c1 ZINC000012218434 568994381 /nfs/dbraw/zinc/99/43/81/568994381.db2.gz LAQKFSBHNHZLQJ-UHFFFAOYSA-N 0 0 400.527 3.569 50 30 HHEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3C3CC3)sc2C1 ZINC000008395739 568999580 /nfs/dbraw/zinc/99/95/80/568999580.db2.gz AJEHBLVIVOFSTO-NSHDSACASA-N 0 0 416.576 3.823 50 30 HHEARN C=C(C)Cn1c2sc3c(c2c2nc(-c4cccnc4)nn2c1=O)CC(C)(C)OC3 ZINC000013727531 569000654 /nfs/dbraw/zinc/00/06/54/569000654.db2.gz MGHAGUVQGVREBP-UHFFFAOYSA-N 0 0 407.499 3.595 50 30 HHEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)C(=O)NC1=S ZINC000013894690 569001003 /nfs/dbraw/zinc/00/10/03/569001003.db2.gz KQQUDNWUFIXXCI-BOPFTXTBSA-N 0 0 424.482 3.964 50 30 HHEARN C=CCn1c(CN(C)Cc2cccn2-c2ccccn2)nnc1SC[C@@H]1CCCO1 ZINC000014998410 569004052 /nfs/dbraw/zinc/00/40/52/569004052.db2.gz PLPMCNKGHJITPV-IBGZPJMESA-N 0 0 424.574 3.553 50 30 HHEARN CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccccc1Br ZINC000012820723 569004885 /nfs/dbraw/zinc/00/48/85/569004885.db2.gz DWFYMMPMSDGGTE-UHFFFAOYSA-N 0 0 403.276 3.757 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)([C@@H]2CCc3ccccc3C2=O)C1=O ZINC000001066379 569006203 /nfs/dbraw/zinc/00/62/03/569006203.db2.gz XVCHEWVBNQZVMA-IERDGZPVSA-N 0 0 412.283 3.615 50 30 HHEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)C(=O)NC1=S ZINC000001175340 569006361 /nfs/dbraw/zinc/00/63/61/569006361.db2.gz KQQUDNWUFIXXCI-GZTJUZNOSA-N 0 0 424.482 3.964 50 30 HHEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001127889 569006366 /nfs/dbraw/zinc/00/63/66/569006366.db2.gz CNGFUDZJROHLLE-KRWDZBQOSA-N 0 0 401.825 3.831 50 30 HHEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2 ZINC000002113692 569006958 /nfs/dbraw/zinc/00/69/58/569006958.db2.gz VMUOVXRTOXQVKF-FQEVSTJZSA-N 0 0 405.483 3.964 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(OC)c1 ZINC000002446823 569007328 /nfs/dbraw/zinc/00/73/28/569007328.db2.gz PXRYDXBXMYQAEN-UHFFFAOYSA-N 0 0 424.482 3.599 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C)cc2)C1=O ZINC000002478965 569007391 /nfs/dbraw/zinc/00/73/91/569007391.db2.gz NLBFBPZKAHSAIZ-HXUWFJFHSA-N 0 0 400.272 3.751 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(C(C)C)cc1 ZINC000017082029 569016934 /nfs/dbraw/zinc/01/69/34/569016934.db2.gz DXYLVLWTEPXGET-UHFFFAOYSA-N 0 0 400.533 3.837 50 30 HHEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CCN(C)C3 ZINC000019939162 569018594 /nfs/dbraw/zinc/01/85/94/569018594.db2.gz DQTGOKFWOPTOFK-UHFFFAOYSA-N 0 0 423.567 3.751 50 30 HHEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1 ZINC000015985995 569025333 /nfs/dbraw/zinc/02/53/33/569025333.db2.gz INGRJUJUHNUPNM-UHFFFAOYSA-N 0 0 424.478 3.535 50 30 aggregator HHEARN N#Cc1ccc(NC(=O)CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000026456961 569031883 /nfs/dbraw/zinc/03/18/83/569031883.db2.gz RXBZWOPNZDTMBL-GOSISDBHSA-N 0 0 417.296 3.907 50 30 HHEARN N#Cc1ccccc1NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000026461777 569031950 /nfs/dbraw/zinc/03/19/50/569031950.db2.gz YSJHHXDBQAEKFE-SFHVURJKSA-N 0 0 417.296 3.907 50 30 HHEARN CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C#N)cc2)NC(=O)N1 ZINC000006202422 569031987 /nfs/dbraw/zinc/03/19/87/569031987.db2.gz LSYWVJHHHJINGE-QGZVFWFLSA-N 0 0 400.360 3.844 50 30 HHEARN CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(CC)cc2)cc1Br ZINC000006709668 569041255 /nfs/dbraw/zinc/04/12/55/569041255.db2.gz XUGMYAFBNVSCRS-XDHOZWIPSA-N 0 0 411.321 3.723 50 30 HHEARN N#CCCN(C(=O)CSc1nnnn1C1CCCCC1)c1cccc(Cl)c1 ZINC000013019950 569051084 /nfs/dbraw/zinc/05/10/84/569051084.db2.gz SMKFUHNFFVSXRP-UHFFFAOYSA-N 0 0 404.927 3.871 50 30 HHEARN CCCC(Cl)=NO[C@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F ZINC000245329524 569056132 /nfs/dbraw/zinc/05/61/32/569056132.db2.gz ZZQPWGNQUKBVJW-CQSZACIVSA-N 0 0 413.755 3.748 50 30 HHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccccc4OC)CC3)c2c1 ZINC000064473576 569063808 /nfs/dbraw/zinc/06/38/08/569063808.db2.gz WQYUAVLHIGWPET-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@]2(NCCc3c4ccccc4[nH]c32)C1=O ZINC000020064204 569064277 /nfs/dbraw/zinc/06/42/77/569064277.db2.gz UTOIYTHEOIPMKD-NRFANRHFSA-N 0 0 408.299 3.852 50 30 biogenic HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000005885849 569072108 /nfs/dbraw/zinc/07/21/08/569072108.db2.gz GJWMBQNTKLZFKV-QGZVFWFLSA-N 0 0 407.451 3.638 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1C ZINC000006624186 569075497 /nfs/dbraw/zinc/07/54/97/569075497.db2.gz RAYAWAFYCVIWPE-OAQYLSRUSA-N 0 0 421.493 3.757 50 30 biogenic HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)oc2c1 ZINC000006663449 569085542 /nfs/dbraw/zinc/08/55/42/569085542.db2.gz MGGVAJUXAUEOEV-UHFFFAOYSA-N 0 0 407.422 3.966 50 30 HHEARN N#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)NC2CCCCC2)c1 ZINC000064862262 569110512 /nfs/dbraw/zinc/11/05/12/569110512.db2.gz VNDGQGFMYDMVBC-UHFFFAOYSA-N 0 0 424.526 3.764 50 30 HHEARN Cc1noc(-c2ccc(C)c(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)c2)c1C ZINC000064867219 569111190 /nfs/dbraw/zinc/11/11/90/569111190.db2.gz PNNYEPUFTOOPTN-UHFFFAOYSA-N 0 0 423.494 3.941 50 30 HHEARN COc1cc(/C=C2\Oc3cc(OC(=O)C4CC4)cc(C)c3C2=O)cc(OC)c1OC ZINC000006756414 569112680 /nfs/dbraw/zinc/11/26/80/569112680.db2.gz OQAUOLGRPWFFHP-IUXPMGMMSA-N 0 0 410.422 3.952 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccccc3F)s2)cc1 ZINC000064930332 569124139 /nfs/dbraw/zinc/12/41/39/569124139.db2.gz QZTFSOJTASSVHF-KRWDZBQOSA-N 0 0 421.457 3.778 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006812724 569136538 /nfs/dbraw/zinc/13/65/38/569136538.db2.gz HYCSXHSMNDFCNL-VQIMIIECSA-N 0 0 412.511 3.571 50 30 HHEARN CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000006851886 569154659 /nfs/dbraw/zinc/15/46/59/569154659.db2.gz RZVVEYCMTHOLBF-UHFFFAOYSA-N 0 0 413.886 3.624 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1C#N ZINC000036390027 569165589 /nfs/dbraw/zinc/16/55/89/569165589.db2.gz MLDPTQXFSUXVHH-PBFPGSCMSA-N 0 0 401.532 3.793 50 30 HHEARN CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1 ZINC000065240781 569203829 /nfs/dbraw/zinc/20/38/29/569203829.db2.gz RGTOZTOWYUTQPM-UHFFFAOYSA-N 0 0 421.501 3.741 50 30 HHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@@]12CCN(C(=O)Cc1ccccc1F)C2 ZINC000065265967 569213064 /nfs/dbraw/zinc/21/30/64/569213064.db2.gz JDMXTPKSXJSJLW-XMMPIXPASA-N 0 0 408.521 3.752 50 30 HHEARN Cc1nc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c(C#N)c(C)c1C ZINC000007058879 569214609 /nfs/dbraw/zinc/21/46/09/569214609.db2.gz QJMJFRXYACPFLU-UHFFFAOYSA-N 0 0 412.906 3.843 50 30 HHEARN C[C@@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1ccc(C#N)cc1 ZINC000007233230 569229993 /nfs/dbraw/zinc/22/99/93/569229993.db2.gz DODUYFABTBPDIV-OAHLLOKOSA-N 0 0 400.438 3.805 50 30 HHEARN N#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000007239862 569230261 /nfs/dbraw/zinc/23/02/61/569230261.db2.gz WUDGJATXXHQVEJ-LJQANCHMSA-N 0 0 422.554 3.852 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)SC1=S ZINC000013479664 569255662 /nfs/dbraw/zinc/25/56/62/569255662.db2.gz HMUDDJZRQALSGS-WQLSENKSSA-N 0 0 400.319 3.941 50 30 HHEARN N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000013574698 569256103 /nfs/dbraw/zinc/25/61/03/569256103.db2.gz QBGHJDWMYRZFHL-INIZCTEOSA-N 0 0 409.858 3.526 50 30 HHEARN C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 ZINC000016772389 569262794 /nfs/dbraw/zinc/26/27/94/569262794.db2.gz BHHXTKBCCFTPCY-ZDUSSCGKSA-N 0 0 411.552 3.719 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccccc2)cc1 ZINC000006849438 569280210 /nfs/dbraw/zinc/28/02/10/569280210.db2.gz XGYUCTPZRVEMOC-QGZVFWFLSA-N 0 0 407.451 3.638 50 30 HHEARN N#Cc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000007758185 569307215 /nfs/dbraw/zinc/30/72/15/569307215.db2.gz HAQHJSZTOPISCG-UHFFFAOYSA-N 0 0 415.405 3.557 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2F)SC1=Nc1ccc(OC)cc1 ZINC000252622674 569307970 /nfs/dbraw/zinc/30/79/70/569307970.db2.gz OAFYWZHATGGDBU-QGZVFWFLSA-N 0 0 401.463 3.815 50 30 HHEARN O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000252632580 569313475 /nfs/dbraw/zinc/31/34/75/569313475.db2.gz VUKHICFIHYVMRA-PQHMUBMVSA-N 0 0 414.424 3.738 50 30 HHEARN CC[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002228617 569317355 /nfs/dbraw/zinc/31/73/55/569317355.db2.gz SZVXXCCZOOQPRN-QGZVFWFLSA-N 0 0 407.495 3.902 50 30 HHEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002318241 569374174 /nfs/dbraw/zinc/37/41/74/569374174.db2.gz RPALSROAAWGMGM-IBGZPJMESA-N 0 0 400.482 3.869 50 30 HHEARN Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O ZINC000000643777 569383922 /nfs/dbraw/zinc/38/39/22/569383922.db2.gz OSEAPMFILKGYRR-UHFFFAOYSA-N 0 0 422.366 3.736 50 30 HHEARN CC1=C[C@](O)(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1 ZINC000000652905 569383974 /nfs/dbraw/zinc/38/39/74/569383974.db2.gz GDQDXDDOYQFKQU-IBGZPJMESA-N 0 0 403.360 3.610 50 30 HHEARN Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc(C#N)cc2)c1C ZINC000007983567 569389369 /nfs/dbraw/zinc/38/93/69/569389369.db2.gz DFGJUTSXBYTBEA-CHHLAKQQSA-N 0 0 417.509 3.835 50 30 HHEARN CC(C)n1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O ZINC000065113615 569391190 /nfs/dbraw/zinc/39/11/90/569391190.db2.gz HZSKSIBBLRLHBT-UHFFFAOYSA-N 0 0 411.465 3.956 50 30 HHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002382267 569391434 /nfs/dbraw/zinc/39/14/34/569391434.db2.gz HDXPWJGYACQRMF-AZRQGOPLSA-N 0 0 416.485 3.586 50 30 HHEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002415327 569397307 /nfs/dbraw/zinc/39/73/07/569397307.db2.gz JBYSBBJUTXQRLJ-SFHVURJKSA-N 0 0 409.534 3.502 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(=O)[nH]1)CCC2 ZINC000011905617 569399037 /nfs/dbraw/zinc/39/90/37/569399037.db2.gz OUPPGQHVASIUIQ-UHFFFAOYSA-N 0 0 408.508 3.590 50 30 HHEARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002460234 569403730 /nfs/dbraw/zinc/40/37/30/569403730.db2.gz PIKUEDFYSZJZFV-UHFFFAOYSA-N 0 0 407.883 3.984 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)cc1 ZINC000012983753 569405740 /nfs/dbraw/zinc/40/57/40/569405740.db2.gz VKAHRTKASJBITK-UHFFFAOYSA-N 0 0 406.486 3.779 50 30 HHEARN Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013116299 569409357 /nfs/dbraw/zinc/40/93/57/569409357.db2.gz UZLCFCNHYLPOSJ-UHFFFAOYSA-N 0 0 424.932 3.729 50 30 HHEARN N#Cc1ccc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1 ZINC000013141741 569409725 /nfs/dbraw/zinc/40/97/25/569409725.db2.gz LLCHSYRUOJJNHL-UHFFFAOYSA-N 0 0 423.432 3.601 50 30 HHEARN COC(=O)Cc1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000328589825 569414872 /nfs/dbraw/zinc/41/48/72/569414872.db2.gz CSARPXKFZQMEQF-UHFFFAOYSA-N 0 0 410.451 3.933 50 30 HHEARN C[C@]1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CC(c2ccccc2Cl)=NO1 ZINC000328590137 569414878 /nfs/dbraw/zinc/41/48/78/569414878.db2.gz LZJJHPPLNYOTNR-HXUWFJFHSA-N 0 0 413.865 3.683 50 30 HHEARN COC(=O)Cc1ccccc1CNC(=O)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000328591449 569414991 /nfs/dbraw/zinc/41/49/91/569414991.db2.gz ACXPBFHYSFYYOG-SFHVURJKSA-N 0 0 400.862 3.565 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1ccncc1 ZINC000045939558 571040547 /nfs/dbraw/zinc/04/05/47/571040547.db2.gz REDZVSCARKIPPU-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002352710 571049762 /nfs/dbraw/zinc/04/97/62/571049762.db2.gz HNWBKGYQCXGSMV-ZWKOTPCHSA-N 0 0 412.534 3.933 50 30 HHEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1OC ZINC000038654363 571052816 /nfs/dbraw/zinc/05/28/16/571052816.db2.gz ATAQHFHOSJJBMH-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN N#CC1(c2ccccc2)CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000008663447 571099750 /nfs/dbraw/zinc/09/97/50/571099750.db2.gz SJLIKCPDUKICDO-UHFFFAOYSA-N 0 0 410.417 3.831 50 30 HHEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1 ZINC000039404144 571132112 /nfs/dbraw/zinc/13/21/12/571132112.db2.gz ZDRKOSISXRKEMG-UHFFFAOYSA-N 0 0 420.469 3.671 50 30 HHEARN N#Cc1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cn2ccccc12 ZINC000040086059 571156747 /nfs/dbraw/zinc/15/67/47/571156747.db2.gz SMEYXBCBTCGOLS-UHFFFAOYSA-N 0 0 401.466 3.677 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccco1 ZINC000008955588 571181597 /nfs/dbraw/zinc/18/15/97/571181597.db2.gz JXRCHYYJGLQYQX-UHFFFAOYSA-N 0 0 424.511 3.973 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H](c2cccs2)C2CCCC2)cc1 ZINC000040134276 571187270 /nfs/dbraw/zinc/18/72/70/571187270.db2.gz YANIRTNHDIFDTB-FQEVSTJZSA-N 0 0 402.541 3.582 50 30 HHEARN COc1cc(C#N)ccc1OC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 ZINC000040140833 571192052 /nfs/dbraw/zinc/19/20/52/571192052.db2.gz TVCXUTFRTNKWSM-UHFFFAOYSA-N 0 0 407.447 3.760 50 30 HHEARN N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)CSc2ccccc2Cl)cc1 ZINC000069379437 571225038 /nfs/dbraw/zinc/22/50/38/571225038.db2.gz FVFNBTCRPKQUNN-MRXNPFEDSA-N 0 0 417.943 3.844 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(CC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171037 571233881 /nfs/dbraw/zinc/23/38/81/571233881.db2.gz PADPKVBUCIJLFQ-UHFFFAOYSA-N 0 0 414.527 3.987 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171343 571233911 /nfs/dbraw/zinc/23/39/11/571233911.db2.gz HNGIWKMTYNRTIK-UHFFFAOYSA-N 0 0 418.490 3.873 50 30 HHEARN N#Cc1cccnc1N1CCC([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000069877981 571248101 /nfs/dbraw/zinc/24/81/01/571248101.db2.gz RBCLVUVUJBTUDU-QFIPXVFZSA-N 0 0 424.570 3.803 50 30 HHEARN Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009418665 571256446 /nfs/dbraw/zinc/25/64/46/571256446.db2.gz NZESSWYCTUJTAT-AUEPDCJTSA-N 0 0 403.471 3.692 50 30 HHEARN COc1cc(CN(C)S(=O)(=O)c2ccccc2C#N)ccc1OCc1ccccc1 ZINC000009749888 571284184 /nfs/dbraw/zinc/28/41/84/571284184.db2.gz KQCWOGMLOWWWBD-UHFFFAOYSA-N 0 0 422.506 3.967 50 30 HHEARN C=CCN1C(=S)N[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354459 571301261 /nfs/dbraw/zinc/30/12/61/571301261.db2.gz KUKFAPFKCDGBAA-QGZVFWFLSA-N 0 0 402.907 3.966 50 30 HHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)COc2ccccc2F)c1C#N ZINC000010432782 571302608 /nfs/dbraw/zinc/30/26/08/571302608.db2.gz MVMUYGXSXUHUMV-UHFFFAOYSA-N 0 0 421.428 3.666 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@@H](O)c1cccc2ccccc21 ZINC000077118661 571311652 /nfs/dbraw/zinc/31/16/52/571311652.db2.gz QOQXLFMVQCVYSP-HXUWFJFHSA-N 0 0 407.857 3.543 50 30 HHEARN CCOC(=O)/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(C)=O ZINC000005591971 960749809 /nfs/dbraw/zinc/74/98/09/960749809.db2.gz HEKCPEAYUSNVIJ-MOSHPQCFSA-N 0 0 418.449 3.846 50 30 HHEARN O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000007909692 961369164 /nfs/dbraw/zinc/36/91/64/961369164.db2.gz UBQMBHQXWFEAPE-NTEUORMPSA-N 0 0 421.522 3.943 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2 ZINC000011016338 961985141 /nfs/dbraw/zinc/98/51/41/961985141.db2.gz HSHZLJFXBCQZAV-NPNYKPOCSA-N 0 0 420.893 3.501 50 30 HHEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000012784010 962327198 /nfs/dbraw/zinc/32/71/98/962327198.db2.gz XXYSHRSLEZKAGV-BUHFOSPRSA-N 0 0 421.472 3.991 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C\c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000034707015 966415737 /nfs/dbraw/zinc/41/57/37/966415737.db2.gz CTPMXZFYBBLNMK-XFXZXTDPSA-N 0 0 400.381 3.791 50 30 HHEARN C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000065074493 967366488 /nfs/dbraw/zinc/36/64/88/967366488.db2.gz CNBLRBRFMVJYIL-UHFFFAOYSA-N 0 0 409.467 3.591 50 30 HHEARN CCCNS(=O)(=O)c1ccc(C=CC(=O)[C@H](C#N)c2nc(C(C)C)cs2)cc1 ZINC000084756623 969037559 /nfs/dbraw/zinc/03/75/59/969037559.db2.gz KHYJLKWFZMACEN-JEJOPICUSA-N 0 0 417.556 3.844 50 30 HHEARN CC[C@H]1CSC(=Nc2ccc(C)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000096576455 969047315 /nfs/dbraw/zinc/04/73/15/969047315.db2.gz RLYBCDBHAXFNMC-INIZCTEOSA-N 0 0 406.511 3.897 50 30 HHEARN N#Cc1ccc(/C=C\C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 ZINC000096822789 969051642 /nfs/dbraw/zinc/05/16/42/969051642.db2.gz BDAJOTIWBABKRV-YVMONPNESA-N 0 0 416.344 3.740 50 30 HHEARN N#Cc1ccccc1/C=C\C(=O)OCc1nnc(-c2ccc(Br)o2)o1 ZINC000096931022 969056832 /nfs/dbraw/zinc/05/68/32/969056832.db2.gz VLLSDVQSMJHPNR-YVMONPNESA-N 0 0 400.188 3.720 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1OC ZINC000098002100 969183927 /nfs/dbraw/zinc/18/39/27/969183927.db2.gz AZWWDFRXNNOTCS-WQLSENKSSA-N 0 0 406.482 3.938 50 30 HHEARN CC(=O)N1CCN(/C(=N/Cc2cccs2)[C@H](C#N)c2nc(C)cs2)CC1(C)C ZINC000225506709 970106836 /nfs/dbraw/zinc/10/68/36/970106836.db2.gz RTYVDXASIOHUBV-VPMFXMNOSA-N 0 0 415.588 3.662 50 30 HHEARN COCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000254412522 970572198 /nfs/dbraw/zinc/57/21/98/970572198.db2.gz WTFQXUKFNGMWIQ-KRWDZBQOSA-N 0 0 417.918 3.947 50 30 HHEARN COc1ccc(CNC(=O)CON=Cc2c(OC)ccc3ccccc32)cc1OC ZINC000254522513 970574148 /nfs/dbraw/zinc/57/41/48/970574148.db2.gz COFLJKUUIJWJOG-UHFFFAOYSA-N 0 0 408.454 3.533 50 30 HHEARN N#Cc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1 ZINC000254756732 970577669 /nfs/dbraw/zinc/57/76/69/970577669.db2.gz DLXYRDKWPFIWHX-UHFFFAOYSA-N 0 0 421.438 3.713 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000254770965 970579254 /nfs/dbraw/zinc/57/92/54/970579254.db2.gz JLXARJZNFFGUJA-QGZVFWFLSA-N 0 0 415.446 3.535 50 30 HHEARN CCOC(=O)c1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)sc1N=CN(C)C ZINC000254808021 970579963 /nfs/dbraw/zinc/57/99/63/970579963.db2.gz LDMGZIRFMCNZEL-RUVLAEJGSA-N 0 0 410.499 3.952 50 30 HHEARN CCOC(=O)c1cc(C(C)C)sc1NC(=O)CON=Cc1ccc2c(c1)OCO2 ZINC000254817486 970580323 /nfs/dbraw/zinc/58/03/23/970580323.db2.gz XHWKSTGPKFCTSI-UHFFFAOYSA-N 0 0 418.471 3.766 50 30 HHEARN N#Cc1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCOCC2)cc1Cl ZINC000003408333 132265692 /nfs/dbraw/zinc/26/56/92/132265692.db2.gz DXIIWBZZNYTNNU-UHFFFAOYSA-N 0 0 405.285 3.752 50 30 HHEARN Cc1nn(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)c(=O)c(C#N)c1C ZINC000007385408 132324306 /nfs/dbraw/zinc/32/43/06/132324306.db2.gz KNWXHLUIEVRVBS-FQEVSTJZSA-N 0 0 416.506 3.612 50 30 HHEARN C#CC(CC)(CC)NC(=O)COc1ccc(Br)cc1Br ZINC000023080862 518239321 /nfs/dbraw/zinc/23/93/21/518239321.db2.gz BNRQYWKUWDVBCF-UHFFFAOYSA-N 0 0 403.114 3.899 50 30 HHEARN C#CCCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000014971003 518251509 /nfs/dbraw/zinc/25/15/09/518251509.db2.gz WCMGHXAUWPVDLK-NRFANRHFSA-N 0 0 407.466 3.639 50 30 HHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)c2ccccc21 ZINC000020733265 518265805 /nfs/dbraw/zinc/26/58/05/518265805.db2.gz HLMATTRSWAOHFJ-JOCHJYFZSA-N 0 0 402.841 3.783 50 30 HHEARN CC(C)(C#N)C(=O)OCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 ZINC000040127289 518506979 /nfs/dbraw/zinc/50/69/79/518506979.db2.gz NCXHLVAONWDEGL-UHFFFAOYSA-N 0 0 410.495 3.889 50 30 HHEARN C=C(C)Cn1c2sc3c(c2c(=O)n([C@@H]2CCOC(C)(C)C2)c1=O)CC(C)(C)OC3 ZINC000012389673 518641235 /nfs/dbraw/zinc/64/12/35/518641235.db2.gz CECXQOFLZFAMQW-CQSZACIVSA-N 0 0 418.559 3.782 50 30 HHEARN C=CCCC(=O)N(Cc1ccc(OCc2ccccn2)cc1)[C@H]1CCCCNC1=O ZINC000011912780 518692628 /nfs/dbraw/zinc/69/26/28/518692628.db2.gz XUCOMDSZBWXISW-QFIPXVFZSA-N 0 0 407.514 3.624 50 30 HHEARN C=CCN(C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C(C)C ZINC000032809928 518730212 /nfs/dbraw/zinc/73/02/12/518730212.db2.gz PSTCXAZSYALDJB-UHFFFAOYSA-N 0 0 419.374 3.817 50 30 HHEARN C=CCN(C(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1nc2c(s1)CCCC2 ZINC000013002973 518738816 /nfs/dbraw/zinc/73/88/16/518738816.db2.gz MUIGTTXIWJOSKH-UHFFFAOYSA-N 0 0 409.511 3.504 50 30 HHEARN C=CCN(C(=O)c1ccc(OC)cc1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003715 518738871 /nfs/dbraw/zinc/73/88/71/518738871.db2.gz QQMIRLMZCXLDDD-INIZCTEOSA-N 0 0 412.486 3.716 50 30 HHEARN C=CCN(CC(=O)N(c1ccccc1)C(C)C)S(=O)(=O)c1cccc(Cl)c1 ZINC000032957895 518748046 /nfs/dbraw/zinc/74/80/46/518748046.db2.gz GXMMZNYEFFMMRI-UHFFFAOYSA-N 0 0 406.935 3.958 50 30 HHEARN C=CCN(Cc1ccccc1)C(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000032091518 518785915 /nfs/dbraw/zinc/78/59/15/518785915.db2.gz LZBVPUPGHQIYQN-UHFFFAOYSA-N 0 0 403.482 3.837 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)N=C1SCC(=O)NC1CCCCC1 ZINC000000625411 518829028 /nfs/dbraw/zinc/82/90/28/518829028.db2.gz INCXJTGGBABLCU-AQTBWJFISA-N 0 0 401.507 3.733 50 30 HHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc21 ZINC000032593368 518835100 /nfs/dbraw/zinc/83/51/00/518835100.db2.gz YCODKFOVHFDPFK-UHFFFAOYSA-N 0 0 410.813 3.610 50 30 HHEARN C=CCN1C(=S)N[C@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354473 518852820 /nfs/dbraw/zinc/85/28/20/518852820.db2.gz AWQQKFLHQHWNOX-QGZVFWFLSA-N 0 0 404.442 3.591 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(C)s2)C1=O ZINC000001079712 518874326 /nfs/dbraw/zinc/87/43/26/518874326.db2.gz KAYXSDUAXZKGKY-SFHVURJKSA-N 0 0 406.301 3.812 50 30 HHEARN C=CCNC(=O)[C@@H]1C[C@@H](c2cccc(C)c2)CN(C(=O)Nc2cccc(OC)c2)C1 ZINC000034710894 518921786 /nfs/dbraw/zinc/92/17/86/518921786.db2.gz FTDPXIPMRXOONC-WOJBJXKFSA-N 0 0 407.514 3.943 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000028290266 518972853 /nfs/dbraw/zinc/97/28/53/518972853.db2.gz ACUPXOLAVISWCU-OAQYLSRUSA-N 0 0 424.522 3.796 50 30 HHEARN C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 ZINC000009615239 519039315 /nfs/dbraw/zinc/03/93/15/519039315.db2.gz DYTCQFVFNSYPMY-AWEZNQCLSA-N 0 0 408.907 3.698 50 30 HHEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCc1ccco1)sc1c2CCCC1 ZINC000001218368 519155830 /nfs/dbraw/zinc/15/58/30/519155830.db2.gz CMYSYTFNIOMNOF-UHFFFAOYSA-N 0 0 415.540 3.524 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3cccnc3SC)n2)n[nH]c1=S ZINC000030688689 519193306 /nfs/dbraw/zinc/19/33/06/519193306.db2.gz WQTIBNBFRBABNW-UHFFFAOYSA-N 0 0 404.546 3.543 50 30 HHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000051392074 519206679 /nfs/dbraw/zinc/20/66/79/519206679.db2.gz YELAPRLPPBSBJO-UHFFFAOYSA-N 0 0 401.492 3.580 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1ccncc1 ZINC000006907587 519225290 /nfs/dbraw/zinc/22/52/90/519225290.db2.gz MKRCJILDSYANRB-UHFFFAOYSA-N 0 0 409.519 3.569 50 30 HHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](CCCC)C(C)=O)nc21 ZINC000036235018 519264540 /nfs/dbraw/zinc/26/45/40/519264540.db2.gz MFFSLIIAPGKVPK-MRXNPFEDSA-N 0 0 411.531 3.522 50 30 HHEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2nc(CCOC)no2)c(C)n1 ZINC000065451680 519274148 /nfs/dbraw/zinc/27/41/48/519274148.db2.gz ZHHPVGMKIZHBSC-UHFFFAOYSA-N 0 0 404.474 3.528 50 30 HHEARN CC(C)OP(=O)(OC(C)C)C(=NOC(=O)Nc1cccc(Cl)c1)C(N)=O ZINC000254572609 519776722 /nfs/dbraw/zinc/77/67/22/519776722.db2.gz HXPYSJJQVWEZHS-UHFFFAOYSA-N 0 0 405.775 3.730 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000033936460 520212075 /nfs/dbraw/zinc/21/20/75/520212075.db2.gz JCPUYIVWTASPNE-LXGCGDOSSA-N 0 0 411.498 3.561 50 30 HHEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(Br)cc1 ZINC000001789202 520645166 /nfs/dbraw/zinc/64/51/66/520645166.db2.gz GGPGIAUVGFYYRW-LSHDLFTRSA-N 0 0 401.264 3.901 50 30 HHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020624678 520742035 /nfs/dbraw/zinc/74/20/35/520742035.db2.gz OZZUFNIIXVLZAK-ZDLGFXPLSA-N 0 0 413.470 3.876 50 30 HHEARN CCOc1ccc(CCN2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1OCC ZINC000064838128 520948491 /nfs/dbraw/zinc/94/84/91/520948491.db2.gz MVRXUFARDSRDRA-UHFFFAOYSA-N 0 0 423.538 3.848 50 30 HHEARN CCCc1nc2ccccc2c(=O)n1NC=C1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000102494184 521541501 /nfs/dbraw/zinc/54/15/01/521541501.db2.gz WVKIJQUSAUBAIC-ANRKENSESA-N 0 0 401.470 3.530 50 30 HHEARN COC(=O)c1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1 ZINC000020866847 521933792 /nfs/dbraw/zinc/93/37/92/521933792.db2.gz PVCCRMHFQBXLIW-JXMROGBWSA-N 0 0 420.465 3.593 50 30 HHEARN COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000101510857 521940847 /nfs/dbraw/zinc/94/08/47/521940847.db2.gz VAIFFDRJRVGNKV-OUYOUGTCSA-N 0 0 411.439 3.924 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 ZINC000008321774 521974174 /nfs/dbraw/zinc/97/41/74/521974174.db2.gz GIBGZNKEJKPQSU-VMPITWQZSA-N 0 0 400.319 3.657 50 30 HHEARN COc1cc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn32)cc(OC)c1 ZINC000009744343 522012307 /nfs/dbraw/zinc/01/23/07/522012307.db2.gz XMZJQLXJWSLBCH-UHFFFAOYSA-N 0 0 422.445 3.567 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1ccc(F)cc1 ZINC000001032628 522877454 /nfs/dbraw/zinc/87/74/54/522877454.db2.gz MIZRZZNYHBFBOS-LJQANCHMSA-N 0 0 409.461 3.993 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796017 522957536 /nfs/dbraw/zinc/95/75/36/522957536.db2.gz QHVWLNLVYIXXIS-NRFANRHFSA-N 0 0 419.433 3.815 50 30 HHEARN CN(Cc1cccs1)C(=O)CON=C(N)c1ccc(OCc2ccccc2)cc1 ZINC000048312730 523441726 /nfs/dbraw/zinc/44/17/26/523441726.db2.gz AWVGBYVGQDOFDA-UHFFFAOYSA-N 0 0 409.511 3.623 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2 ZINC000012385054 523668692 /nfs/dbraw/zinc/66/86/92/523668692.db2.gz PTSGEBKUSHICCU-ZPDQPEGFSA-N 0 0 406.438 3.646 50 30 HHEARN CCc1cc(=O)oc2cc(Oc3nc4ccccc4nc3[C@H](C#N)C(=O)OC)ccc12 ZINC000032923289 523743982 /nfs/dbraw/zinc/74/39/82/523743982.db2.gz UWHKEEVGXZTADZ-INIZCTEOSA-N 0 0 415.405 3.871 50 30 HHEARN COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000100129438 524240606 /nfs/dbraw/zinc/24/06/06/524240606.db2.gz AHYNYFLNIHYHCC-ZBFHGGJFSA-N 0 0 424.884 3.824 50 30 HHEARN COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c1 ZINC000048353561 524896534 /nfs/dbraw/zinc/89/65/34/524896534.db2.gz RMPRBLCKVDYRSJ-FQEVSTJZSA-N 0 0 411.477 3.927 50 30 HHEARN Cc1cc(N2C[C@H](C(=O)Nc3sccc3C#N)CC2=O)ccc1Br ZINC000032796456 525099520 /nfs/dbraw/zinc/09/95/20/525099520.db2.gz WJFJLXRIXZESII-GFCCVEGCSA-N 0 0 404.289 3.682 50 30 HHEARN C[C@@H](NC(=S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(C)CC1 ZINC000022803240 526235665 /nfs/dbraw/zinc/23/56/65/526235665.db2.gz SOIWUPYQCIVMPD-XLIONFOSSA-N 0 0 402.633 3.543 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C\c1ccc(Br)o1)c1ccccc1 ZINC000033499815 526449417 /nfs/dbraw/zinc/44/94/17/526449417.db2.gz MGEMGBQKXBXQLP-NTMALXAHSA-N 0 0 403.232 3.545 50 30 HHEARN N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21 ZINC000032722551 526467042 /nfs/dbraw/zinc/46/70/42/526467042.db2.gz HVCZGBBSDBLKJN-CMDGGOBGSA-N 0 0 404.539 3.974 50 30 HHEARN N#C[C@@H](c1ccccc1)N1CCN(c2ncnc3ccc(Br)cc32)CC1 ZINC000095455186 526498644 /nfs/dbraw/zinc/49/86/44/526498644.db2.gz SITQHQNPYLRNDX-IBGZPJMESA-N 0 0 408.303 3.779 50 30 HHEARN Cc1noc(C)c1CSCC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000032691735 526526266 /nfs/dbraw/zinc/52/62/66/526526266.db2.gz PBBSJOJNJUBTMY-JMIUGGIZSA-N 0 0 414.527 3.948 50 30 HHEARN N#Cc1c(SCC(=O)NCc2ccco2)nc(N2CCCCC2)c2c1CCCC2 ZINC000020573203 526529085 /nfs/dbraw/zinc/52/90/85/526529085.db2.gz VJMPZMASHZPVLG-UHFFFAOYSA-N 0 0 410.543 3.824 50 30 HHEARN N#Cc1ccccc1CSCCNC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000032802037 526738204 /nfs/dbraw/zinc/73/82/04/526738204.db2.gz ZDIXZVPMEGJSFQ-UHFFFAOYSA-N 0 0 414.962 3.977 50 30 HHEARN O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc[nH]n1)c1ccccc1Cl ZINC000023142369 527001236 /nfs/dbraw/zinc/00/12/36/527001236.db2.gz DVMLIBRFNPOLSO-QGZVFWFLSA-N 0 0 408.849 3.569 50 30 HHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C(F)(F)c1ccccc1 ZINC000040114801 527253059 /nfs/dbraw/zinc/25/30/59/527253059.db2.gz ZRALZPIBXCATCR-UHFFFAOYSA-N 0 0 421.469 3.668 50 30 HHEARN O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000100129837 527331625 /nfs/dbraw/zinc/33/16/25/527331625.db2.gz LHALXNPAORUJLM-FZMZJTMJSA-N 0 0 418.371 3.774 50 30 HHEARN O=c1[nH]c2ccccc2nc1N=NC1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000029763737 527446400 /nfs/dbraw/zinc/44/64/00/527446400.db2.gz NJLQHHZVXQSJTR-XEUWRUEYSA-N 0 0 422.401 3.865 50 30 HHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 ZINC000032760240 527545727 /nfs/dbraw/zinc/54/57/27/527545727.db2.gz GUMFSKDVJZWDQE-INIZCTEOSA-N 0 0 420.456 3.787 50 30 HHEARN Cc1nn(C)cc1[C@@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000020602020 527697715 /nfs/dbraw/zinc/69/77/15/527697715.db2.gz IXVYULCMEWNRMN-OAQYLSRUSA-N 0 0 419.529 3.675 50 30 HHEARN COc1ccc(N2CCN(c3oc(COc4cccc(C)c4)nc3C#N)CC2)cc1 ZINC000000730252 536703306 /nfs/dbraw/zinc/70/33/06/536703306.db2.gz MWENWBHVXGOXHO-UHFFFAOYSA-N 0 0 404.470 3.769 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)n1 ZINC000000636691 557029728 /nfs/dbraw/zinc/02/97/28/557029728.db2.gz UCPKVWHESOSOEY-KRWDZBQOSA-N 0 0 405.292 3.621 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Cl)c2)o1 ZINC000000702758 557062449 /nfs/dbraw/zinc/06/24/49/557062449.db2.gz PATGTGZENOSISQ-MAUKXSAKSA-N 0 0 401.846 3.999 50 30 HHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 ZINC000000798061 557083606 /nfs/dbraw/zinc/08/36/06/557083606.db2.gz DUYKIVKLZFIBKC-HXUWFJFHSA-N 0 0 405.454 3.762 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)cc1 ZINC000000849929 557100642 /nfs/dbraw/zinc/10/06/42/557100642.db2.gz BDZTZQPIUHPSPZ-UHFFFAOYSA-N 0 0 423.509 3.951 50 30 HHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2ccc(O)cc2)s1 ZINC000001142252 557205066 /nfs/dbraw/zinc/20/50/66/557205066.db2.gz XCEMJNSRQGHBNU-SFHVURJKSA-N 0 0 421.478 3.952 50 30 HHEARN COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)CC(c2ccccc2)CC1=O ZINC000001202469 557239780 /nfs/dbraw/zinc/23/97/80/557239780.db2.gz JNSOFAFARFRROY-UHFFFAOYSA-N 0 0 409.438 3.502 50 30 HHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000001221195 557248432 /nfs/dbraw/zinc/24/84/32/557248432.db2.gz HOHXSXNINKFBBK-FQIOEHTJSA-N 0 0 420.460 3.936 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000002064251 557305265 /nfs/dbraw/zinc/30/52/65/557305265.db2.gz BLCVVPJISJZSBI-QHCPKHFHSA-N 0 0 419.477 3.982 50 30 HHEARN COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OCC#N ZINC000002177808 557322181 /nfs/dbraw/zinc/32/21/81/557322181.db2.gz JXCSOSKCTVZMIO-GDNBJRDFSA-N 0 0 413.227 3.705 50 30 HHEARN Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)c1 ZINC000002239838 557330288 /nfs/dbraw/zinc/33/02/88/557330288.db2.gz OIQBQCZDCUOTGJ-HXUWFJFHSA-N 0 0 406.511 3.885 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002775868 557385506 /nfs/dbraw/zinc/38/55/06/557385506.db2.gz JQVMNUCDGRLAOS-LJQANCHMSA-N 0 0 416.499 3.859 50 30 HHEARN CCOc1cccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004170852 557523958 /nfs/dbraw/zinc/52/39/58/557523958.db2.gz YBRCUVSYIJHVMA-NRFANRHFSA-N 0 0 413.514 3.879 50 30 HHEARN CC(C)(O)C#Cc1ccc(C=NNc2ccc(I)cc2)cc1 ZINC000004362714 557546717 /nfs/dbraw/zinc/54/67/17/557546717.db2.gz UEGAXXKDHKRIRT-DEDYPNTBSA-N 0 0 404.251 3.860 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000004436000 557555081 /nfs/dbraw/zinc/55/50/81/557555081.db2.gz UKBHODFBVKNRRY-RBZFPXEDSA-N 0 0 408.483 3.773 50 30 HHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004699817 557583152 /nfs/dbraw/zinc/58/31/52/557583152.db2.gz DZHGZXDRSIWCNA-SLHJDRLVSA-N 0 0 400.431 3.654 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1 ZINC000004987397 557621374 /nfs/dbraw/zinc/62/13/74/557621374.db2.gz IIWNREVGGZKXFU-CRAIPNDOSA-N 0 0 407.466 3.717 50 30 HHEARN CCOc1ccc(C(=O)ONC(=N)c2ccc(Br)cc2)cc1OCC ZINC000005013692 557625593 /nfs/dbraw/zinc/62/55/93/557625593.db2.gz NKUDJXORPCRZJK-UHFFFAOYSA-N 0 0 407.264 3.724 50 30 HHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000005094026 557635169 /nfs/dbraw/zinc/63/51/69/557635169.db2.gz HUGRMIXOGJMWDV-FQEVSTJZSA-N 0 0 404.426 3.596 50 30 HHEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002263984 557682781 /nfs/dbraw/zinc/68/27/81/557682781.db2.gz QWWSYLDDRKMBNN-VULFUBBASA-N 0 0 407.437 3.696 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006812947 557724400 /nfs/dbraw/zinc/72/44/00/557724400.db2.gz RHMTZGWRWVBMTQ-IBGZPJMESA-N 0 0 410.426 3.518 50 30 HHEARN O=[N+]([O-])c1cccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)c1 ZINC000006863103 557727426 /nfs/dbraw/zinc/72/74/26/557727426.db2.gz WZHVENOMJVRKPY-RQZCQDPDSA-N 0 0 404.249 3.787 50 30 HHEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)c1 ZINC000002704499 557743464 /nfs/dbraw/zinc/74/34/64/557743464.db2.gz KHTZBYNTMOYIHM-HXUWFJFHSA-N 0 0 409.413 3.689 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Cl)c2)cc1 ZINC000002704609 557743478 /nfs/dbraw/zinc/74/34/78/557743478.db2.gz UHQDJWOTLMCCBX-IBGZPJMESA-N 0 0 415.873 3.699 50 30 HHEARN CCCCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000002716143 557750312 /nfs/dbraw/zinc/75/03/12/557750312.db2.gz LPDGREILBAHSFW-SFHVURJKSA-N 0 0 417.598 3.559 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C\c2ccc(OC)cc2OC)c1=O ZINC000097474772 557809400 /nfs/dbraw/zinc/80/94/00/557809400.db2.gz OQLVGYYGZXUMTL-UITAMQMPSA-N 0 0 404.260 3.764 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@@H]2c1cccnc1 ZINC000009433828 557843249 /nfs/dbraw/zinc/84/32/49/557843249.db2.gz RXCTVESGNAMEGE-GOSISDBHSA-N 0 0 424.464 3.749 50 30 HHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770428 558279369 /nfs/dbraw/zinc/27/93/69/558279369.db2.gz AQOKXQBSCRJRNZ-UTKZUKDTSA-N 0 0 411.498 3.718 50 30 biogenic HHEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1 ZINC000012195189 558349120 /nfs/dbraw/zinc/34/91/20/558349120.db2.gz VTELDJRYVDPNLH-HHKSSKBBSA-N 0 0 420.494 3.760 50 30 HHEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(F)cc1 ZINC000012469583 558421376 /nfs/dbraw/zinc/42/13/76/558421376.db2.gz FQQWRASDDMSANN-PZLKWIMZSA-N 0 0 418.881 3.820 50 30 HHEARN COc1ccc2cc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)c(C)nc2c1 ZINC000012787468 558463466 /nfs/dbraw/zinc/46/34/66/558463466.db2.gz GKPJYISEIYFPTF-QHCPKHFHSA-N 0 0 418.472 3.714 50 30 HHEARN Cc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1C ZINC000004384557 558483933 /nfs/dbraw/zinc/48/39/33/558483933.db2.gz XIWYAZCGOWXVCJ-LJQANCHMSA-N 0 0 400.482 3.524 50 30 HHEARN CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000013286286 558529474 /nfs/dbraw/zinc/52/94/74/558529474.db2.gz XVZRBQWFZDXPOP-KLPPEWMLSA-N 0 0 424.482 3.665 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000004475761 558597339 /nfs/dbraw/zinc/59/73/39/558597339.db2.gz SEGOXCWUHNJFPU-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004485674 558603831 /nfs/dbraw/zinc/60/38/31/558603831.db2.gz RDASYQHQLAFJBK-UHFFFAOYSA-N 0 0 422.554 3.672 50 30 HHEARN CC(=NNc1nc(O)c(CC(=O)Nc2cccc(C)c2C)s1)c1ccc(F)cc1 ZINC000005101347 558781650 /nfs/dbraw/zinc/78/16/50/558781650.db2.gz ZYQDQBKPGCZPQD-VBYICHLGSA-N 0 0 412.490 3.783 50 30 HHEARN CCSc1nnc2c(n1)O[C@H](c1ccccc1C#N)N(C(C)=O)c1ccccc1-2 ZINC000032997278 558808530 /nfs/dbraw/zinc/80/85/30/558808530.db2.gz DCHCEESGQLLCOG-HXUWFJFHSA-N 0 0 403.467 3.966 50 30 HHEARN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccc(C)o2)c1 ZINC000017088886 558817631 /nfs/dbraw/zinc/81/76/31/558817631.db2.gz NTBHLMSRKDIYTD-KQWNVCNZSA-N 0 0 411.483 3.851 50 30 HHEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000017091995 558820503 /nfs/dbraw/zinc/82/05/03/558820503.db2.gz YRWHJLYFQYRROG-YVNNLAQVSA-N 0 0 419.812 3.543 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000017092993 558821409 /nfs/dbraw/zinc/82/14/09/558821409.db2.gz FPSVFQFHJWDZKO-KSSFIOAISA-N 0 0 422.437 3.616 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000017092992 558821422 /nfs/dbraw/zinc/82/14/22/558821422.db2.gz FPSVFQFHJWDZKO-RDTXWAMCSA-N 0 0 422.437 3.616 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(Cl)c2)cc1 ZINC000018193356 558833072 /nfs/dbraw/zinc/83/30/72/558833072.db2.gz OXVDZJSMELHLSB-KSSFIOAISA-N 0 0 424.884 3.824 50 30 HHEARN CCCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013511760 558835138 /nfs/dbraw/zinc/83/51/38/558835138.db2.gz ZSIPCRLUXDSPFR-UHFFFAOYSA-N 0 0 412.578 3.842 50 30 HHEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)c1 ZINC000033027187 558848755 /nfs/dbraw/zinc/84/87/55/558848755.db2.gz HCDAIOXHSWKFJO-UHFFFAOYSA-N 0 0 420.469 3.704 50 30 HHEARN CCCc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013656290 558850439 /nfs/dbraw/zinc/85/04/39/558850439.db2.gz SIWMZFWGHGFVRA-UHFFFAOYSA-N 0 0 424.589 3.986 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O ZINC000097954578 558865788 /nfs/dbraw/zinc/86/57/88/558865788.db2.gz DRUGLMXBTLXFEY-SFHVURJKSA-N 0 0 423.561 3.963 50 30 HHEARN N#Cc1cc2c(nc1SCC(=O)NCCc1ccc(Cl)cc1)C1CCN2CC1 ZINC000004623465 558869601 /nfs/dbraw/zinc/86/96/01/558869601.db2.gz NBJUPOLXQGMMLJ-UHFFFAOYSA-N 0 0 412.946 3.755 50 30 HHEARN COc1ccc(OC)c([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c1 ZINC000004716076 558915515 /nfs/dbraw/zinc/91/55/15/558915515.db2.gz QVJZZKRWRCZHLX-QGZVFWFLSA-N 0 0 400.504 3.675 50 30 HHEARN O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097944595 558951150 /nfs/dbraw/zinc/95/11/50/558951150.db2.gz DANXRKXPVSMATL-UHFFFAOYSA-N 0 0 422.291 3.799 50 30 HHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3cccs3)CC2)o1 ZINC000021799706 558951692 /nfs/dbraw/zinc/95/16/92/558951692.db2.gz CYCBQSQIYLEERV-CMDGGOBGSA-N 0 0 420.494 3.749 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F ZINC000004742167 559044553 /nfs/dbraw/zinc/04/45/53/559044553.db2.gz VQLUNLWKGFGGOT-MNVSYLFESA-N 0 0 413.470 3.681 50 30 HHEARN CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004812540 559069585 /nfs/dbraw/zinc/06/95/85/559069585.db2.gz PGVAYZOITNHWPL-KZNAEPCWSA-N 0 0 409.534 3.547 50 30 HHEARN N=C(NOC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1 ZINC000016425762 559077226 /nfs/dbraw/zinc/07/72/26/559077226.db2.gz JJNGRBZPWQVNPY-UHFFFAOYSA-N 0 0 416.218 3.922 50 30 HHEARN C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nccs1 ZINC000004814627 559077287 /nfs/dbraw/zinc/07/72/87/559077287.db2.gz KQHPOSMHLKPUKR-AWEZNQCLSA-N 0 0 415.544 3.927 50 30 HHEARN CC(=O)Nc1ccc(NC(=NC(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000004817294 559114575 /nfs/dbraw/zinc/11/45/75/559114575.db2.gz KIADBDOFGHSBDX-UHFFFAOYSA-N 0 0 402.458 3.772 50 30 HHEARN Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1F ZINC000004947259 559214038 /nfs/dbraw/zinc/21/40/38/559214038.db2.gz PJZBPRPHUZOHEQ-UHFFFAOYSA-N 0 0 401.854 3.877 50 30 HHEARN C=CCn1c2sc3c(c2c(=O)n(-c2cccc(Cl)c2)c1=O)CC(C)(C)OC3 ZINC000005024637 559230006 /nfs/dbraw/zinc/23/00/06/559230006.db2.gz ZUDXPACXSXOAGB-UHFFFAOYSA-N 0 0 402.903 3.905 50 30 HHEARN C=CCNC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2 ZINC000005027480 559230510 /nfs/dbraw/zinc/23/05/10/559230510.db2.gz WNKVNZGWLIOWSP-UHFFFAOYSA-N 0 0 400.500 3.812 50 30 HHEARN CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C#N)cc4F)c3)nn12 ZINC000005050299 559235575 /nfs/dbraw/zinc/23/55/75/559235575.db2.gz PRZVXSGJLQWMNP-UHFFFAOYSA-N 0 0 406.446 3.987 50 30 HHEARN CCn1c2ccccc2nc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1 ZINC000005113567 559247222 /nfs/dbraw/zinc/24/72/22/559247222.db2.gz YJZPTYDLKSTHGJ-UHFFFAOYSA-N 0 0 408.483 3.640 50 30 HHEARN CC1(C)CC(=O)C(=CNc2ccc(O)c(NC=C3C(=O)CC(C)(C)CC3=O)c2)C(=O)C1 ZINC000100647957 559249659 /nfs/dbraw/zinc/24/96/59/559249659.db2.gz JZNPPADYNDUCKY-UHFFFAOYSA-N 0 0 424.497 3.900 50 30 HHEARN COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC ZINC000100779323 559265619 /nfs/dbraw/zinc/26/56/19/559265619.db2.gz RGWQFDMNMJRIBH-UHFFFAOYSA-N 0 0 417.465 3.764 50 30 biogenic HHEARN Cc1ccc(S(=O)(=O)N/N=C2\c3cc(C)ccc3N(Cc3ccccc3)C2=O)cc1 ZINC000005171711 559287772 /nfs/dbraw/zinc/28/77/72/559287772.db2.gz VZAOKBLLANGICE-ZNTNEXAZSA-N 0 0 419.506 3.533 50 30 HHEARN N#Cc1ccsc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000005184691 559290595 /nfs/dbraw/zinc/29/05/95/559290595.db2.gz GPSCPGINABARHD-UHFFFAOYSA-N 0 0 401.444 3.812 50 30 HHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000005241623 560549518 /nfs/dbraw/zinc/54/95/18/560549518.db2.gz CQLOXAKHFMNZFR-YUMLTWSLSA-N 0 0 412.964 3.522 50 30 HHEARN CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)CC1 ZINC000005252537 560551643 /nfs/dbraw/zinc/55/16/43/560551643.db2.gz MOHJTJLAIOMUDA-KRWDZBQOSA-N 0 0 412.540 3.966 50 30 HHEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(C)cc4)nc3c2[C@H]1c1ccco1 ZINC000005350861 560568867 /nfs/dbraw/zinc/56/88/67/560568867.db2.gz YNJHYRCFSBZVHK-FQEVSTJZSA-N 0 0 416.437 3.992 50 30 HHEARN COc1ccc([C@H]2c3c4nc(-c5cccnc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005345151 560569761 /nfs/dbraw/zinc/56/97/61/560569761.db2.gz XQDYPJUWTCTFOF-LJQANCHMSA-N 0 0 413.437 3.582 50 30 HHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000005448596 560588308 /nfs/dbraw/zinc/58/83/08/560588308.db2.gz IXAAYIFEIVNVJS-NRFANRHFSA-N 0 0 414.417 3.589 50 30 HHEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005447065 560588980 /nfs/dbraw/zinc/58/89/80/560588980.db2.gz GTTBQZWQRYDAAQ-LKKXKRCMSA-N 0 0 407.467 3.871 50 30 HHEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1 ZINC000017180105 560702988 /nfs/dbraw/zinc/70/29/88/560702988.db2.gz LPSQLVOLHMQEAC-OAQYLSRUSA-N 0 0 400.434 3.869 50 30 HHEARN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000017888035 560729952 /nfs/dbraw/zinc/72/99/52/560729952.db2.gz JIYBIUMRFZYGLJ-ZLNRFVROSA-N 0 0 409.445 3.918 50 30 HHEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000002868775 560732252 /nfs/dbraw/zinc/73/22/52/560732252.db2.gz QGQVABLGPDTPBQ-MRXNPFEDSA-N 0 0 406.511 3.930 50 30 HHEARN O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N/OCc1ccc(C(F)(F)F)cc1 ZINC000005668833 560749970 /nfs/dbraw/zinc/74/99/70/560749970.db2.gz ZCXFSGQWTAFNFC-FIPABFPSSA-N 0 0 416.399 3.923 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@H]2c1cc(Br)ccc1O ZINC000018195613 560782322 /nfs/dbraw/zinc/78/23/22/560782322.db2.gz ZXDJJUAPSYFYGE-ZDUSSCGKSA-N 0 0 404.264 3.784 50 30 HHEARN Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200651 560783095 /nfs/dbraw/zinc/78/30/95/560783095.db2.gz RCSAHTKOJACGDR-PIGZYNQJSA-N 0 0 415.375 3.888 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccco2)cc1OC ZINC000018200506 560783134 /nfs/dbraw/zinc/78/31/34/560783134.db2.gz GKDMJZBIXNZDMX-HXPMCKFVSA-N 0 0 407.426 3.684 50 30 HHEARN O=C1c2ccccc2C2=C1[C@@H](c1ccc(Cl)c(Cl)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201202 560783169 /nfs/dbraw/zinc/78/31/69/560783169.db2.gz BEMIGXRJYIZZRF-CYBMUJFWSA-N 0 0 412.232 3.535 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc1OC ZINC000018198422 560783617 /nfs/dbraw/zinc/78/36/17/560783617.db2.gz DFDRJIAFNOZOGL-RBZFPXEDSA-N 0 0 408.483 3.773 50 30 HHEARN N#Cc1ccccc1NC(=O)Nc1c2ccccc2nc(=O)n1Cc1ccc(F)cc1 ZINC000101113881 560786828 /nfs/dbraw/zinc/78/68/28/560786828.db2.gz LSRCLBZUQAEQGS-SGWCAAJKSA-N 0 0 413.412 3.521 50 30 HHEARN Cc1cccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000013098198 560794145 /nfs/dbraw/zinc/79/41/45/560794145.db2.gz HPDFFXBVFRTJJC-OUKQBFOZSA-N 0 0 411.527 3.898 50 30 HHEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101667070 560798092 /nfs/dbraw/zinc/79/80/92/560798092.db2.gz LNWJNKQXTRWWGS-JROKQLJMSA-N 0 0 408.589 3.677 50 30 HHEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccccc2O)C1=O ZINC000101728181 560800018 /nfs/dbraw/zinc/80/00/18/560800018.db2.gz HLLVBPFRESBKTH-MHWRWJLKSA-N 0 0 412.423 3.844 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102526516 560816317 /nfs/dbraw/zinc/81/63/17/560816317.db2.gz RUOLHLHPXOZJIH-MRJHHRETSA-N 0 0 419.433 3.919 50 30 HHEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000102593884 560817553 /nfs/dbraw/zinc/81/75/53/560817553.db2.gz MFIBFXQBWYXXGR-VFAFWLKOSA-N 0 0 412.964 3.522 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000102799803 560828299 /nfs/dbraw/zinc/82/82/99/560828299.db2.gz MQKKGLYFMKSFFY-SELCWUDQSA-N 0 0 401.846 3.504 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102820417 560829485 /nfs/dbraw/zinc/82/94/85/560829485.db2.gz NEOSETPBSVMPER-NHFXJNLRSA-N 0 0 419.506 3.831 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccncc1 ZINC000013956782 560831080 /nfs/dbraw/zinc/83/10/80/560831080.db2.gz NTQPNVDHQHTCNE-ZDUSSCGKSA-N 0 0 400.533 3.719 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102881073 560833757 /nfs/dbraw/zinc/83/37/57/560833757.db2.gz MHHHGIKVIFNUMC-YDJIHCHBSA-N 0 0 415.405 3.612 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 ZINC000102925225 560834371 /nfs/dbraw/zinc/83/43/71/560834371.db2.gz YKFWELSENZIPIG-IBOXJLQUSA-N 0 0 420.259 3.500 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000102928226 560834561 /nfs/dbraw/zinc/83/45/61/560834561.db2.gz DJLZFBKBCREURD-NHFXJNLRSA-N 0 0 413.445 3.601 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000103527056 560842948 /nfs/dbraw/zinc/84/29/48/560842948.db2.gz ZDVZNGMFKKFHRR-AGGMBTAESA-N 0 0 416.433 3.725 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104185293 560849233 /nfs/dbraw/zinc/84/92/33/560849233.db2.gz VYFMFGGHQSYAGY-WOOAAIBNSA-N 0 0 407.495 3.765 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000104182414 560849339 /nfs/dbraw/zinc/84/93/39/560849339.db2.gz KCQRCUASVFUAIC-LFVOPCPISA-N 0 0 405.841 3.752 50 30 HHEARN C=CCOc1c(Br)cc(/C=C2\c3ccccc3C(=O)NC2=O)cc1OC ZINC000045667839 568420583 /nfs/dbraw/zinc/42/05/83/568420583.db2.gz ACHBIZRIOOQYKB-OQLLNIDSSA-N 0 0 414.255 3.833 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NCc2cccnc2)cc1 ZINC000046127592 568428924 /nfs/dbraw/zinc/42/89/24/568428924.db2.gz WEDDUHSCLAVLDQ-UHFFFAOYSA-N 0 0 402.454 3.656 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2cccnc2)cc1 ZINC000046127822 568428926 /nfs/dbraw/zinc/42/89/26/568428926.db2.gz VVFXCKWAQJJJIU-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2C)c1 ZINC000046130081 568429247 /nfs/dbraw/zinc/42/92/47/568429247.db2.gz YCHCKPDKPGNOJB-FQEVSTJZSA-N 0 0 408.502 3.639 50 30 HHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(Br)c1)c1ccccc1 ZINC000046132750 568430251 /nfs/dbraw/zinc/43/02/51/568430251.db2.gz WKQHMWCHDYXVJI-KRWDZBQOSA-N 0 0 402.292 3.826 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@H]1CC(=O)Nc2cc(F)ccc21 ZINC000048287240 568434538 /nfs/dbraw/zinc/43/45/38/568434538.db2.gz FXJLSPXDAHFENT-QREGZJMFSA-N 0 0 422.456 3.675 50 30 HHEARN C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O ZINC000014901547 568450198 /nfs/dbraw/zinc/45/01/98/568450198.db2.gz MXHWBBGJNKNOFP-HXUWFJFHSA-N 0 0 423.270 3.541 50 30 HHEARN CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NC3(C#N)CCCCC3)cc2)cc1 ZINC000005809257 568455388 /nfs/dbraw/zinc/45/53/88/568455388.db2.gz LZQQKFZHFOZFGB-UHFFFAOYSA-N 0 0 420.465 3.778 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)N=C1SCC(=O)Nc1ccccc1 ZINC000000625440 568455947 /nfs/dbraw/zinc/45/59/47/568455947.db2.gz MZBCBGYCGNMKKT-HKWRFOASSA-N 0 0 420.538 3.850 50 30 HHEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccccc3)nc(-c3ccco3)c2CO1 ZINC000012324447 568471749 /nfs/dbraw/zinc/47/17/49/568471749.db2.gz DBCNMHYQTNZGSF-UHFFFAOYSA-N 0 0 417.465 3.760 50 30 HHEARN COc1cccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1OC ZINC000012348155 568496085 /nfs/dbraw/zinc/49/60/85/568496085.db2.gz YTOIMTZCMFFCKF-IBGZPJMESA-N 0 0 417.465 3.747 50 30 HHEARN C=CCN(c1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1)S(C)(=O)=O ZINC000002875509 568509677 /nfs/dbraw/zinc/50/96/77/568509677.db2.gz CULKVWRJNAGVEI-UHFFFAOYSA-N 0 0 423.332 3.962 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002835502 568510803 /nfs/dbraw/zinc/51/08/03/568510803.db2.gz NVTLYPSEOSQCEY-UHFFFAOYSA-N 0 0 413.434 3.909 50 30 HHEARN C#CCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)[C@H]1CCc2ccccc21 ZINC000095356881 568601443 /nfs/dbraw/zinc/60/14/43/568601443.db2.gz RFVDGZRYAXAGKH-FQEVSTJZSA-N 0 0 420.513 3.730 50 30 HHEARN CC[C@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)Nc1cc(C)on1 ZINC000020506613 568618250 /nfs/dbraw/zinc/61/82/50/568618250.db2.gz IJOPMKPDIQGURT-INIZCTEOSA-N 0 0 418.482 3.880 50 30 HHEARN CN(C)C(=O)N1CCC(C(=O)OCC#Cc2ccc(Oc3ccccc3)cc2)CC1 ZINC000095979714 568675240 /nfs/dbraw/zinc/67/52/40/568675240.db2.gz LHUOHUYJWKSZQA-UHFFFAOYSA-N 0 0 406.482 3.767 50 30 HHEARN COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)cs2)cc1 ZINC000024982549 568694370 /nfs/dbraw/zinc/69/43/70/568694370.db2.gz FILRDPCUZHHNKW-UHFFFAOYSA-N 0 0 418.522 3.648 50 30 HHEARN CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000000852731 568712688 /nfs/dbraw/zinc/71/26/88/568712688.db2.gz HFSOIBRZUCDSQW-ZCOIRKDISA-N 0 0 423.468 3.835 50 30 HHEARN C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000096279789 568717825 /nfs/dbraw/zinc/71/78/25/568717825.db2.gz UBQLFSDCXIYTKU-HXUWFJFHSA-N 0 0 417.937 3.895 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccco1 ZINC000012421090 568720667 /nfs/dbraw/zinc/72/06/67/568720667.db2.gz QQBISMRLEZFYRD-UHFFFAOYSA-N 0 0 412.471 3.593 50 30 HHEARN CCn1c2ccccc2nc1-c1c(N)n(Nc2ccccc2)c2nc(C#N)c(C#N)nc21 ZINC000000952336 568756943 /nfs/dbraw/zinc/75/69/43/568756943.db2.gz XAVDFXGHQQDISC-UHFFFAOYSA-N 0 0 419.452 3.669 50 30 HHEARN COc1ccc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)c1 ZINC000000950977 568757108 /nfs/dbraw/zinc/75/71/08/568757108.db2.gz NGGOVNZCZMIVPT-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN CCCCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000025281997 568762047 /nfs/dbraw/zinc/76/20/47/568762047.db2.gz YGRMHVUOTKZIBC-UHFFFAOYSA-N 0 0 406.486 3.765 50 30 HHEARN CCCc1c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n1C=CN[C@@H](C)CC ZINC000096581267 568762451 /nfs/dbraw/zinc/76/24/51/568762451.db2.gz YRMVALAUZTWPOT-RUMSDORHSA-N 0 0 405.458 3.936 50 30 HHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1 ZINC000001011665 568763088 /nfs/dbraw/zinc/76/30/88/568763088.db2.gz MUMVQAYUEDPCRS-CXSMVCKMSA-N 0 0 410.451 3.826 50 30 HHEARN N#Cc1c(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cn2ccccc12 ZINC000022318078 568766195 /nfs/dbraw/zinc/76/61/95/568766195.db2.gz RMJCZUDWSWQWMP-HSZRJFAPSA-N 0 0 400.482 3.591 50 30 HHEARN CNC(=S)N(C)/N=C1\c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000001064606 568766551 /nfs/dbraw/zinc/76/65/51/568766551.db2.gz OMLRQSQAINVHLI-CJLVFECKSA-N 0 0 407.326 3.680 50 30 HHEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(O)c(Br)c1)CCCC3 ZINC000001091343 568769277 /nfs/dbraw/zinc/76/92/77/568769277.db2.gz IOPFEDYMVREMJX-DNTJNYDQSA-N 0 0 404.289 3.687 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(Br)cc1 ZINC000002487299 568775247 /nfs/dbraw/zinc/77/52/47/568775247.db2.gz VPKFCYCWLNPXJC-IAQYHMDHSA-N 0 0 421.316 3.827 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(OC)c1 ZINC000002495307 568776330 /nfs/dbraw/zinc/77/63/30/568776330.db2.gz MNGZHZWEPFIACX-OXQOHEQNSA-N 0 0 405.450 3.553 50 30 HHEARN C[C@H]1C[C@H](C)CN(C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)C1 ZINC000215682025 568790145 /nfs/dbraw/zinc/79/01/45/568790145.db2.gz XOJQKZPVXGCGQL-GJZGRUSLSA-N 0 0 405.527 3.671 50 30 HHEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000002651455 568796476 /nfs/dbraw/zinc/79/64/76/568796476.db2.gz UEWSWFXZVAZNCU-UHFFFAOYSA-N 0 0 415.906 3.704 50 30 HHEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC[C@@H]2c2ccncc2)CC1 ZINC000028941175 568813558 /nfs/dbraw/zinc/81/35/58/568813558.db2.gz RYHADXUNLMOETE-LJQANCHMSA-N 0 0 417.469 3.781 50 30 HHEARN CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21 ZINC000002888414 568814730 /nfs/dbraw/zinc/81/47/30/568814730.db2.gz WVRWIYMPIWOANH-HNENSFHCSA-N 0 0 410.857 3.782 50 30 HHEARN C=CCNC(=O)N1CCC(c2nc(C)ccc2C(=O)NCc2cccc(C)c2)CC1 ZINC000034725224 568822860 /nfs/dbraw/zinc/82/28/60/568822860.db2.gz DUZUPYXUVLGWPD-UHFFFAOYSA-N 0 0 406.530 3.703 50 30 HHEARN CCc1c(C)sc2nc(Sc3ccc(C#N)cn3)n(C[C@@H]3CCCO3)c(=O)c12 ZINC000012522649 568842101 /nfs/dbraw/zinc/84/21/01/568842101.db2.gz WNTBHYSVDMSKNE-AWEZNQCLSA-N 0 0 412.540 3.926 50 30 HHEARN Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCC(C)CC2)C1=O ZINC000003048171 568849406 /nfs/dbraw/zinc/84/94/06/568849406.db2.gz RJKQQGXXXUNMDE-DAFNUICNSA-N 0 0 421.570 3.722 50 30 HHEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc2ccccc21 ZINC000003646488 568866201 /nfs/dbraw/zinc/86/62/01/568866201.db2.gz AXNVEMSTUFUGAG-IBGZPJMESA-N 0 0 421.456 3.875 50 30 HHEARN COc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)cc1 ZINC000003251211 568867893 /nfs/dbraw/zinc/86/78/93/568867893.db2.gz UXYYQIYKLNHJDE-UHFFFAOYSA-N 0 0 422.462 3.725 50 30 HHEARN Cc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000003294418 568874577 /nfs/dbraw/zinc/87/45/77/568874577.db2.gz VPLYTYJAPPNIIV-UHFFFAOYSA-N 0 0 424.555 3.904 50 30 HHEARN COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000004027886 568878321 /nfs/dbraw/zinc/87/83/21/568878321.db2.gz UGMWRFLQZPETPD-UUKQARDNSA-N 0 0 404.547 3.554 50 30 biogenic HHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NCc1ccc(F)cc1 ZINC000003328501 568881472 /nfs/dbraw/zinc/88/14/72/568881472.db2.gz DULJHAZCTXLQAW-UHFFFAOYSA-N 0 0 417.893 3.784 50 30 HHEARN COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)[nH]c2c1 ZINC000217623094 568899700 /nfs/dbraw/zinc/89/97/00/568899700.db2.gz XFHFJIUAKUKCQD-HNNXBMFYSA-N 0 0 417.417 3.847 50 30 biogenic HHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc21 ZINC000001263599 568909293 /nfs/dbraw/zinc/90/92/93/568909293.db2.gz MWBWHRBNUZMCQH-LGJNPRDNSA-N 0 0 416.485 3.530 50 30 HHEARN C=C(C)CN1c2ccccc2[C@@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000001320645 568914380 /nfs/dbraw/zinc/91/43/80/568914380.db2.gz XRAXTILJVZJQIM-FQEVSTJZSA-N 0 0 400.272 3.832 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(OC)c1)NCc1ccncc1 ZINC000045940601 568921006 /nfs/dbraw/zinc/92/10/06/568921006.db2.gz JUKYTHKNSNHQTF-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2)c1 ZINC000046127638 568930866 /nfs/dbraw/zinc/93/08/66/568930866.db2.gz PSBYFKFLNGXVOJ-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)C=CO)O1 ZINC000003985080 568931316 /nfs/dbraw/zinc/93/13/16/568931316.db2.gz YZBGWFSBZCVQPL-RPXWNZHYSA-N 0 0 416.558 3.968 50 30 biogenic HHEARN CCN(CC)c1nc(N=NCc2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1 ZINC000004179540 568949260 /nfs/dbraw/zinc/94/92/60/568949260.db2.gz AZNBUZXQNCTZEE-KGENOOAVSA-N 0 0 406.450 3.816 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(-c3ccccc3)cn2N)c1 ZINC000004251788 568955292 /nfs/dbraw/zinc/95/52/92/568955292.db2.gz NJLRORBQDODTHN-UHFFFAOYSA-N 0 0 405.527 3.920 50 30 HHEARN CN(CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1c(Cl)cccc1Cl ZINC000012785241 568959756 /nfs/dbraw/zinc/95/97/56/568959756.db2.gz JWWQCWNPRHKKCY-UHFFFAOYSA-N 0 0 405.285 3.764 50 30 HHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000004704172 568963904 /nfs/dbraw/zinc/96/39/04/568963904.db2.gz DLEBNXDKJMMQTA-QGZVFWFLSA-N 0 0 401.825 3.831 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccccc2F)N=C1SCC(=O)NC1CCCCC1 ZINC000004671016 568963987 /nfs/dbraw/zinc/96/39/87/568963987.db2.gz INCXJTGGBABLCU-QGOAFFKASA-N 0 0 401.507 3.733 50 30 HHEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(OC)c1O ZINC000005007575 568964591 /nfs/dbraw/zinc/96/45/91/568964591.db2.gz VOCNUIGZJZDJFM-XNTDXEJSSA-N 0 0 405.472 3.507 50 30 HHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000005064566 568964797 /nfs/dbraw/zinc/96/47/97/568964797.db2.gz AGIPKPWDYKQVCG-UHFFFAOYSA-N 0 0 401.492 3.580 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 ZINC000008132272 568976758 /nfs/dbraw/zinc/97/67/58/568976758.db2.gz JOBGWLSZEFVKFU-MRXNPFEDSA-N 0 0 413.474 3.748 50 30 HHEARN Cc1ccnn1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000008254952 568985536 /nfs/dbraw/zinc/98/55/36/568985536.db2.gz DTIGDRFLOQYFPS-CQSZACIVSA-N 0 0 408.845 3.890 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccs1 ZINC000010303395 568988384 /nfs/dbraw/zinc/98/83/84/568988384.db2.gz XLXLKQVFNFTLCO-UHFFFAOYSA-N 0 0 413.528 3.882 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(OC)cc1 ZINC000012654723 568995898 /nfs/dbraw/zinc/99/58/98/568995898.db2.gz YQGPGAZIENBLHI-UHFFFAOYSA-N 0 0 419.890 3.776 50 30 HHEARN C=CCn1c2sc3c(c2c2nc(Cc4ccccc4)nn2c1=O)CC(C)(C)OC3 ZINC000013721810 569000612 /nfs/dbraw/zinc/00/06/12/569000612.db2.gz KZIMHBXQOSMTOL-UHFFFAOYSA-N 0 0 406.511 3.734 50 30 HHEARN C#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)c1 ZINC000014249795 569002340 /nfs/dbraw/zinc/00/23/40/569002340.db2.gz AMMLHVUWJSESMY-KRWDZBQOSA-N 0 0 404.491 3.960 50 30 HHEARN C[C@](C#N)(NC(=O)COC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc21)C1CC1 ZINC000006103106 569002670 /nfs/dbraw/zinc/00/26/70/569002670.db2.gz XODRKLAZYLOSEL-XMMPIXPASA-N 0 0 415.449 3.573 50 30 HHEARN C=CCN(CC=C)C(=O)c1c(=O)cc(C)n(C[C@H]2CCCO2)c1CCc1ccccc1 ZINC000014991495 569004222 /nfs/dbraw/zinc/00/42/22/569004222.db2.gz PKBHVQWZDLNQIH-JOCHJYFZSA-N 0 0 420.553 3.935 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2C)CC1=O ZINC000016903088 569005486 /nfs/dbraw/zinc/00/54/86/569005486.db2.gz BOKOJBZYOPNUKA-VQTJNVASSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000002454047 569007448 /nfs/dbraw/zinc/00/74/48/569007448.db2.gz QXOPHKSGFZPLAG-UHFFFAOYSA-N 0 0 424.482 3.503 50 30 HHEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(C)c2)[C@@H](C)C1 ZINC000015786590 569007633 /nfs/dbraw/zinc/00/76/33/569007633.db2.gz XEEQKSQUXSSJHI-IBGZPJMESA-N 0 0 424.545 3.518 50 30 HHEARN COc1ccc(Cl)cc1NC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2 ZINC000015834563 569012888 /nfs/dbraw/zinc/01/28/88/569012888.db2.gz SRNXPLXSSHGWOW-UHFFFAOYSA-N 0 0 401.875 3.865 50 30 HHEARN C=CCn1c(SCn2cc([N+](=O)[O-])cn2)nnc1-c1csc2c1CCCC2 ZINC000017082460 569016916 /nfs/dbraw/zinc/01/69/16/569016916.db2.gz MMCTVNRBXSCTSN-UHFFFAOYSA-N 0 0 402.505 3.926 50 30 HHEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000020176645 569018662 /nfs/dbraw/zinc/01/86/62/569018662.db2.gz IZBYSLMQULXAOJ-FQEVSTJZSA-N 0 0 407.470 3.746 50 30 HHEARN CN(CC(=O)Oc1ccc(Cl)c2ccccc12)S(=O)(=O)c1ccccc1C#N ZINC000012896584 569020307 /nfs/dbraw/zinc/02/03/07/569020307.db2.gz DBCGVMQHTLZCQG-UHFFFAOYSA-N 0 0 414.870 3.591 50 30 HHEARN Cc1ccc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C=C4CN2CCOCC2)cc1 ZINC000575473284 569029944 /nfs/dbraw/zinc/02/99/44/569029944.db2.gz RKOXCBCMGCGBGJ-XTCLZLMSSA-N 0 0 401.510 3.970 50 30 HHEARN COc1cc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC ZINC000019771344 569030924 /nfs/dbraw/zinc/03/09/24/569030924.db2.gz BMRQWPOSVXJERL-UHFFFAOYSA-N 0 0 403.910 3.518 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4F)CC3)sc2C1 ZINC000035500481 569040341 /nfs/dbraw/zinc/04/03/41/569040341.db2.gz WTFLBXIHCXYIDB-HNNXBMFYSA-N 0 0 412.534 3.644 50 30 HHEARN COc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)c1ccccc1 ZINC000006393863 569046572 /nfs/dbraw/zinc/04/65/72/569046572.db2.gz ITMMMVBSJOTQKG-KRWDZBQOSA-N 0 0 401.260 3.969 50 30 HHEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C1CCCCC1 ZINC000006361832 569045956 /nfs/dbraw/zinc/04/59/56/569045956.db2.gz WIMODJNGYDWWNX-UHFFFAOYSA-N 0 0 413.547 3.630 50 30 HHEARN CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1 ZINC000012986784 569047467 /nfs/dbraw/zinc/04/74/67/569047467.db2.gz PXMBESLHOBYWSD-INIZCTEOSA-N 0 0 410.436 3.820 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)Nc1cccc(Cl)c1C ZINC000013016370 569050849 /nfs/dbraw/zinc/05/08/49/569050849.db2.gz QBSFLNPKOHGNLI-JOCHJYFZSA-N 0 0 409.873 3.752 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)c2ccccc2Br)sc2c1CCC2 ZINC000001917345 569059337 /nfs/dbraw/zinc/05/93/37/569059337.db2.gz JYZRAHCFELFTND-UHFFFAOYSA-N 0 0 405.273 3.666 50 30 HHEARN COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000089481773 569061123 /nfs/dbraw/zinc/06/11/23/569061123.db2.gz BHPAHDBZXRBWLF-UHFFFAOYSA-N 0 0 407.451 3.620 50 30 HHEARN C=CCN(CC(=O)Nc1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1 ZINC000006558628 569065614 /nfs/dbraw/zinc/06/56/14/569065614.db2.gz FNVYDRFMBAKZKZ-UHFFFAOYSA-N 0 0 408.907 3.554 50 30 HHEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000085396760 569071910 /nfs/dbraw/zinc/07/19/10/569071910.db2.gz LRZVVCRWHDNZPP-SFHVURJKSA-N 0 0 411.845 3.798 50 30 HHEARN N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000006669968 569086612 /nfs/dbraw/zinc/08/66/12/569086612.db2.gz MQKJUEZIIVIOBI-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccncc3)c(C)c2cc1Cl ZINC000006673619 569087245 /nfs/dbraw/zinc/08/72/45/569087245.db2.gz VQVOWSUBEZKZKY-UHFFFAOYSA-N 0 0 412.873 3.964 50 30 HHEARN N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000006755110 569111906 /nfs/dbraw/zinc/11/19/06/569111906.db2.gz PVVQVYMKHCNSSK-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN COc1ccc(Nc2nnc(SCC(=O)Nc3sccc3C#N)s2)cc1 ZINC000006832005 569147994 /nfs/dbraw/zinc/14/79/94/569147994.db2.gz OVZAVDPAQJASAH-UHFFFAOYSA-N 0 0 403.514 3.954 50 30 HHEARN N#Cc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1 ZINC000006881268 569167691 /nfs/dbraw/zinc/16/76/91/569167691.db2.gz MHHUBLKJCLJZHF-OAHLLOKOSA-N 0 0 406.442 3.812 50 30 HHEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000013123742 569211252 /nfs/dbraw/zinc/21/12/52/569211252.db2.gz DGPUBDXPSOYZDD-INIZCTEOSA-N 0 0 408.380 3.726 50 30 HHEARN CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc(C)c(C)c(C)c1C#N ZINC000007097364 569219543 /nfs/dbraw/zinc/21/95/43/569219543.db2.gz XJUWMSAEJPPRNG-UHFFFAOYSA-N 0 0 411.527 3.791 50 30 HHEARN C[C@H]1CCc2sc(C(=O)N3CSC[C@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1 ZINC000065562812 569234237 /nfs/dbraw/zinc/23/42/37/569234237.db2.gz OHAVJSSKKNCFTQ-GUYCJALGSA-N 0 0 411.552 3.898 50 30 HHEARN CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1 ZINC000007434294 569238755 /nfs/dbraw/zinc/23/87/55/569238755.db2.gz YVOIOLLFOHPYAG-UHFFFAOYSA-N 0 0 401.463 3.533 50 30 HHEARN N#Cc1ccc(N2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)c([N+](=O)[O-])c1 ZINC000170601950 569243441 /nfs/dbraw/zinc/24/34/41/569243441.db2.gz CJHXRJZKTNOBLS-UHFFFAOYSA-N 0 0 407.348 3.853 50 30 HHEARN N#Cc1cnc(Cl)c(NS(=O)(=O)c2ccc(Br)cc2Cl)c1 ZINC000170609109 569244890 /nfs/dbraw/zinc/24/48/90/569244890.db2.gz ZNQZFXHWEWDQES-UHFFFAOYSA-N 0 0 407.076 3.823 50 30 HHEARN N#Cc1cnn(-c2ccc(C(=O)N3CCSC[C@H]3c3ccc(Cl)cc3)cc2)c1N ZINC000170629157 569250801 /nfs/dbraw/zinc/25/08/01/569250801.db2.gz MYKGEFDJDYICGZ-IBGZPJMESA-N 0 0 423.929 3.910 50 30 HHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)OCc2ccccc2)cc1[N+](=O)[O-] ZINC000003356855 569278564 /nfs/dbraw/zinc/27/85/64/569278564.db2.gz KQYMRBTXUTWYCZ-UHFFFAOYSA-N 0 0 406.398 3.738 50 30 HHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006309373 569279739 /nfs/dbraw/zinc/27/97/39/569279739.db2.gz MHOLXPPOHCJTHN-OAQYLSRUSA-N 0 0 407.466 3.785 50 30 HHEARN COc1cc(C=Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)ccc1O ZINC000252460380 569286584 /nfs/dbraw/zinc/28/65/84/569286584.db2.gz DXRMIQZENUYWHY-UHFFFAOYSA-N 0 0 410.495 3.972 50 30 HHEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C ZINC000007655001 569299233 /nfs/dbraw/zinc/29/92/33/569299233.db2.gz MQXSNVJFVBRQIT-LJQANCHMSA-N 0 0 407.829 3.654 50 30 HHEARN COc1ccc(N=C2S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000252612219 569300439 /nfs/dbraw/zinc/30/04/39/569300439.db2.gz IQJSBMPNANFEES-MRXNPFEDSA-N 0 0 403.891 3.939 50 30 HHEARN COc1ccc(/C=N/n2c(C)nc3c4cc(Br)ccc4[nH]c3c2=O)cc1 ZINC000002220667 569312904 /nfs/dbraw/zinc/31/29/04/569312904.db2.gz DMNYIJAUHNEORK-UFFVCSGVSA-N 0 0 411.259 3.840 50 30 HHEARN C#CCOc1c(Cl)cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC ZINC000252670085 569319243 /nfs/dbraw/zinc/31/92/43/569319243.db2.gz JNGVUOKQLMOPKS-UHFFFAOYSA-N 0 0 424.909 3.748 50 30 HHEARN C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 ZINC000002275051 569327772 /nfs/dbraw/zinc/32/77/72/569327772.db2.gz QKJTXMHRFVCUGM-LBPRGKRZSA-N 0 0 405.589 3.763 50 30 HHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002382271 569391420 /nfs/dbraw/zinc/39/14/20/569391420.db2.gz HDXPWJGYACQRMF-XHCMJAMOSA-N 0 0 416.485 3.586 50 30 HHEARN COc1ccccc1-c1noc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1 ZINC000012792085 569403552 /nfs/dbraw/zinc/40/35/52/569403552.db2.gz SMUULXDZGZECQS-UHFFFAOYSA-N 0 0 404.382 3.666 50 30 HHEARN COc1cccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c1O ZINC000002453062 569405502 /nfs/dbraw/zinc/40/55/02/569405502.db2.gz FFQFCLHZCZXLGP-ZVHZXABRSA-N 0 0 401.422 3.572 50 30 HHEARN Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000012984393 569405686 /nfs/dbraw/zinc/40/56/86/569405686.db2.gz XRVZFGXDJNXVBB-UHFFFAOYSA-N 0 0 419.573 3.942 50 30 HHEARN CCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000070687468 569413298 /nfs/dbraw/zinc/41/32/98/569413298.db2.gz IRDOANXRVJCKEE-FYSMJZIKSA-N 0 0 424.545 3.679 50 30 biogenic HHEARN CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)NC)c1 ZINC000328592292 569415251 /nfs/dbraw/zinc/41/52/51/569415251.db2.gz NCDBSLCKDDCLLT-SCLBCKFNSA-N 0 0 421.494 3.741 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccc(O)cc1 ZINC000019337726 569419810 /nfs/dbraw/zinc/41/98/10/569419810.db2.gz YRFBDPFKURPMJF-UHFFFAOYSA-N 0 0 416.462 3.615 50 30 HHEARN Cc1ccc(-c2ccc(/C=C3/SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1 ZINC000019893028 569433284 /nfs/dbraw/zinc/43/32/84/569433284.db2.gz WJQACRFTKPCHNN-HMMYKYKNSA-N 0 0 406.511 3.757 50 30 HHEARN COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000038653619 571052505 /nfs/dbraw/zinc/05/25/05/571052505.db2.gz YTHCXZSHINAYBK-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc32)CC1 ZINC000038653593 571052512 /nfs/dbraw/zinc/05/25/12/571052512.db2.gz RISFMHAOBBKPJM-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000008566178 571082013 /nfs/dbraw/zinc/08/20/13/571082013.db2.gz IKGKUQUHHUPUEL-QGZVFWFLSA-N 0 0 402.244 3.947 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)s1 ZINC000008838221 571123415 /nfs/dbraw/zinc/12/34/15/571123415.db2.gz UPDYHGSEBMZBBY-GOSISDBHSA-N 0 0 422.510 3.625 50 30 HHEARN COc1cccc(C(=O)N2CCN(c3oc(-c4cccc(Cl)c4)nc3C#N)CC2)c1 ZINC000008844469 571124947 /nfs/dbraw/zinc/12/49/47/571124947.db2.gz ZSBNXIGTTGTSEL-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000009009074 571210042 /nfs/dbraw/zinc/21/00/42/571210042.db2.gz MFDUVPCDTPNNLW-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000069416952 571227783 /nfs/dbraw/zinc/22/77/83/571227783.db2.gz CVDRGRQHAGHKLF-RHSMWYFYSA-N 0 0 422.554 3.695 50 30 HHEARN C=CCOc1ccc(CN(C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1 ZINC000009591737 571271877 /nfs/dbraw/zinc/27/18/77/571271877.db2.gz BDSYMWPMXHTQNF-IBGZPJMESA-N 0 0 412.917 3.912 50 30 HHEARN COC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21 ZINC000009721083 571281802 /nfs/dbraw/zinc/28/18/02/571281802.db2.gz OEZXCAXLRIDXOV-YBFXNURJSA-N 0 0 421.478 3.715 50 30 HHEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(F)cc2)=C(C(C)=O)S3)cc1 ZINC000009737601 571283059 /nfs/dbraw/zinc/28/30/59/571283059.db2.gz CQHOVDYIJQIJAX-UHFFFAOYSA-N 0 0 424.457 3.641 50 30 HHEARN C=CCN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)/C=C/c1ccccc1 ZINC000003302857 960481086 /nfs/dbraw/zinc/48/10/86/960481086.db2.gz IHTMGWLBUVWHNU-ZRDIBKRKSA-N 0 0 408.882 3.906 50 30 HHEARN CCOc1cc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OC ZINC000012886672 962345002 /nfs/dbraw/zinc/34/50/02/962345002.db2.gz RURGDVBHSHEDDD-QPJJXVBHSA-N 0 0 417.259 3.922 50 30 HHEARN CCCN1C/C(=C\c2ccc(O)c(OC)c2)C(=O)/C(=C/c2ccc(O)c(OC)c2)C1 ZINC000019301142 963360976 /nfs/dbraw/zinc/36/09/76/963360976.db2.gz QEQQLTXYPHXCKT-XOBNHNQQSA-N 0 0 409.482 3.877 50 30 HHEARN CCN1C/C(=C\c2ccc(C(=O)OC)cc2)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)C1 ZINC000033410441 966406513 /nfs/dbraw/zinc/40/65/13/966406513.db2.gz ZNWLMBIPJPYQMY-JFMUQQRKSA-N 0 0 419.477 3.631 50 30 HHEARN N#CCCn1cc(/C=C\C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21 ZINC000096861333 969052510 /nfs/dbraw/zinc/05/25/10/969052510.db2.gz HVCZGBBSDBLKJN-HJWRWDBZSA-N 0 0 404.539 3.974 50 30 HHEARN O=C1c2cc(Br)ccc2OC/C1=C/c1ccc(N2CCOCC2)cc1 ZINC000096973227 969069835 /nfs/dbraw/zinc/06/98/35/969069835.db2.gz DWWIOBHJDAZOJO-PTNGSMBKSA-N 0 0 400.272 3.944 50 30 HHEARN N#Cc1cccc(NC(=O)/C=C\c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000097674139 969181040 /nfs/dbraw/zinc/18/10/40/969181040.db2.gz YCJPARBQGCJUEP-RAXLEYEMSA-N 0 0 409.511 3.775 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1 ZINC000254606774 970575386 /nfs/dbraw/zinc/57/53/86/970575386.db2.gz JSYSIHPCWGPBTD-OALUTQOASA-N 0 0 414.552 3.527 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1 ZINC000254567573 970575636 /nfs/dbraw/zinc/57/56/36/970575636.db2.gz SCCVBVDBZZPXOQ-IRXDYDNUSA-N 0 0 420.943 3.564 50 30 HHEARN Cc1cccn2c(=O)c(C=NNCCC#N)c(Sc3nc4ccccc4s3)nc12 ZINC000254770093 970579423 /nfs/dbraw/zinc/57/94/23/970579423.db2.gz XEFDHNRKXWJOBW-UHFFFAOYSA-N 0 0 420.523 3.601 50 30 HHEARN CN=c1scc(-c2ccco2)n1N=Cc1cc(Br)c(O)c(OC)c1 ZINC000254794752 970580551 /nfs/dbraw/zinc/58/05/51/970580551.db2.gz KGPDCSMYKDDCIM-UHFFFAOYSA-N 0 0 408.277 3.699 50 30 HHEARN Cc1cc(C=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(C)cc1 ZINC000254877191 970582359 /nfs/dbraw/zinc/58/23/59/970582359.db2.gz XRCWLYFDMOTDQX-UHFFFAOYSA-N 0 0 412.471 3.623 50 30 HHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21 ZINC000020744852 518266529 /nfs/dbraw/zinc/26/65/29/518266529.db2.gz BMRWODDENSQJRC-QFIPXVFZSA-N 0 0 402.841 3.783 50 30 HHEARN C=CCN(Cc1cccc(-c2nc([C@@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1 ZINC000023192326 518783306 /nfs/dbraw/zinc/78/33/06/518783306.db2.gz ASDCKZWRYAGFPX-QFIPXVFZSA-N 0 0 402.498 3.872 50 30 HHEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1 ZINC000024099091 518852300 /nfs/dbraw/zinc/85/23/00/518852300.db2.gz PPCRIEKOSQTJSE-KSFYIVLOSA-N 0 0 423.513 3.693 50 30 HHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 ZINC000033274702 518884434 /nfs/dbraw/zinc/88/44/34/518884434.db2.gz ITPLEFAFMHSZIM-UHFFFAOYSA-N 0 0 408.882 3.614 50 30 HHEARN C=CCNC(=O)NC1CCN(c2ccccc2C(=O)N[C@@H](C)c2ccccc2)CC1 ZINC000037526348 518909536 /nfs/dbraw/zinc/90/95/36/518909536.db2.gz ZPXHMDOJUHEQIM-SFHVURJKSA-N 0 0 406.530 3.632 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCCCC)c(OCC)c1 ZINC000028290311 518972696 /nfs/dbraw/zinc/97/26/96/518972696.db2.gz KYMPJNQDEQJVBM-IBGZPJMESA-N 0 0 404.532 3.786 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 ZINC000101288197 519010385 /nfs/dbraw/zinc/01/03/85/519010385.db2.gz BTURZNVWDYFANE-MRJHHRETSA-N 0 0 416.433 3.861 50 30 HHEARN C=CCOc1ccc(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)cc1 ZINC000040066934 519028667 /nfs/dbraw/zinc/02/86/67/519028667.db2.gz HTIANTBNSDSUEJ-IBGZPJMESA-N 0 0 420.421 3.972 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nc2ncccc2c1=O ZINC000031615001 519217063 /nfs/dbraw/zinc/21/70/63/519217063.db2.gz XSSKYYCWXSGGBE-UHFFFAOYSA-N 0 0 400.891 3.670 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2sc(C)cc2c1=O ZINC000009970663 519221659 /nfs/dbraw/zinc/22/16/59/519221659.db2.gz KADNYAOJZQENFZ-UHFFFAOYSA-N 0 0 416.484 3.591 50 30 HHEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021999059 519240853 /nfs/dbraw/zinc/24/08/53/519240853.db2.gz AULAJYADTSJHFW-LBPRGKRZSA-N 0 0 418.371 3.965 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000009662519 519807727 /nfs/dbraw/zinc/80/77/27/519807727.db2.gz YUNXJSGNFCLSRV-JOCHJYFZSA-N 0 0 424.501 3.671 50 30 HHEARN CCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944177 520073029 /nfs/dbraw/zinc/07/30/29/520073029.db2.gz CAJMPVHGANOFCW-KOASKHKRSA-N 0 0 422.533 3.895 50 30 HHEARN CC1(C)CC(=O)C(C2(C3C(=O)CC(C)(C)CC3=O)c3ccccc3NC2=O)C(=O)C1 ZINC000100717152 520254817 /nfs/dbraw/zinc/25/48/17/520254817.db2.gz OSRRIZJCIWNFAH-DEOSSOPVSA-N 0 0 409.482 3.652 50 30 HHEARN CCCOc1ccc(/C=N/N2[C@H](S)NN[C@@H]2c2cccc(OC(C)C)c2)cc1 ZINC000025760210 520321756 /nfs/dbraw/zinc/32/17/56/520321756.db2.gz QMVXGVUETPCMCR-VCZWFDIMSA-N 0 0 400.548 3.919 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1OC ZINC000027533271 520531501 /nfs/dbraw/zinc/53/15/01/520531501.db2.gz KOKCRNQENBQNSA-HRAATJIYSA-N 0 0 419.477 3.943 50 30 HHEARN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc([N+](=O)[O-])c1Br ZINC000100716872 520850694 /nfs/dbraw/zinc/85/06/94/520850694.db2.gz CHKZDFAPBBNBQQ-UYRXBGFRSA-N 0 0 407.220 3.982 50 30 HHEARN CCOc1ccc(N(C(C)=O)C2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000027570434 521020470 /nfs/dbraw/zinc/02/04/70/521020470.db2.gz HWUZWANRHAILGS-UHFFFAOYSA-N 0 0 404.466 3.825 50 30 HHEARN CCCCc1ccc(NN=C(C(C)=O)C(=O)Nc2ccc(NC(C)=O)cc2OC)cc1 ZINC000100164438 521273429 /nfs/dbraw/zinc/27/34/29/521273429.db2.gz PEYYUWSNWURRED-HPNDGRJYSA-N 0 0 424.501 3.992 50 30 aggregator HHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973720 521512957 /nfs/dbraw/zinc/51/29/57/521512957.db2.gz LHSZKVWZGYCGII-QZOVRRJPSA-N 0 0 408.451 3.646 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000019314971 522878154 /nfs/dbraw/zinc/87/81/54/522878154.db2.gz FTJMQLYTODXGEZ-QGZVFWFLSA-N 0 0 405.878 3.831 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001032636 522885041 /nfs/dbraw/zinc/88/50/41/522885041.db2.gz FLMDQVQCXGUYGM-SPLOXXLWSA-N 0 0 407.422 3.543 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000036257208 522897372 /nfs/dbraw/zinc/89/73/72/522897372.db2.gz BXVUZTNHDVRKKK-QGOAFFKASA-N 0 0 410.495 3.915 50 30 HHEARN COc1cc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000027439316 522915453 /nfs/dbraw/zinc/91/54/53/522915453.db2.gz NYOLBYUWXPDULJ-JOCHJYFZSA-N 0 0 419.481 3.711 50 30 HHEARN COc1cc2nc(SCC#N)n(Cc3ccccc3Cl)c(=N)c2cc1OC ZINC000100330319 523067618 /nfs/dbraw/zinc/06/76/18/523067618.db2.gz SRZSGVQUAPRHHT-UHFFFAOYSA-N 0 0 400.891 3.850 50 30 HHEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000032579352 523231145 /nfs/dbraw/zinc/23/11/45/523231145.db2.gz CYTHPZYBDWHVSX-OAHLLOKOSA-N 0 0 419.510 3.636 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 ZINC000102860838 523376935 /nfs/dbraw/zinc/37/69/35/523376935.db2.gz PPNVKGDJWISGKM-NHFXJNLRSA-N 0 0 405.406 3.616 50 30 HHEARN COc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000033283781 523411586 /nfs/dbraw/zinc/41/15/86/523411586.db2.gz LBPQIXCPSBVRDA-BJPQZVBLSA-N 0 0 409.482 3.703 50 30 HHEARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000021670435 523747089 /nfs/dbraw/zinc/74/70/89/523747089.db2.gz JTEOTXKHQLNJNS-WZLQQZPBSA-N 0 0 417.509 3.724 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc32)cc1 ZINC000040134685 523786483 /nfs/dbraw/zinc/78/64/83/523786483.db2.gz NARGWRGKMOBWHF-LVWGJNHUSA-N 0 0 421.522 3.834 50 30 HHEARN COc1ccc(C2(C(=O)Nc3n[nH]c(Cc4ccc(F)cc4)n3)CCOCC2)cc1 ZINC000095475488 523865049 /nfs/dbraw/zinc/86/50/49/523865049.db2.gz WZAVRSWLOIUYAX-UHFFFAOYSA-N 0 0 410.449 3.880 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000016736517 524171597 /nfs/dbraw/zinc/17/15/97/524171597.db2.gz HMNOBXSNAPPDEU-FQEVSTJZSA-N 0 0 404.422 3.770 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972473 524377541 /nfs/dbraw/zinc/37/75/41/524377541.db2.gz SLCFYLXPWPGBMT-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)NCCc1c(C)nn(C)c1C ZINC000032973647 524530935 /nfs/dbraw/zinc/53/09/35/524530935.db2.gz PIASOZLCMFJCGD-UHFFFAOYSA-N 0 0 419.529 3.795 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3sccc3c(=O)n2C)cc1C ZINC000029356614 524897194 /nfs/dbraw/zinc/89/71/94/524897194.db2.gz FJTLQUARKCSKIP-UHFFFAOYSA-N 0 0 412.540 3.651 50 30 HHEARN Cc1cc(N(CCC#N)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)ccc1Cl ZINC000010523526 525031454 /nfs/dbraw/zinc/03/14/54/525031454.db2.gz ONFWZAXIJPJRAN-UHFFFAOYSA-N 0 0 414.824 3.551 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc1OC ZINC000018198419 525233008 /nfs/dbraw/zinc/23/30/08/525233008.db2.gz DFDRJIAFNOZOGL-RNODOKPDSA-N 0 0 408.483 3.773 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc1OC ZINC000018219474 525393926 /nfs/dbraw/zinc/39/39/26/525393926.db2.gz SZUXSPDFLHFXPC-KRWDZBQOSA-N 0 0 400.504 3.675 50 30 HHEARN C[C@@H](O)CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccccc1 ZINC000252599192 525787029 /nfs/dbraw/zinc/78/70/29/525787029.db2.gz DGUCWWLRYYQDKY-DYVFJYSZSA-N 0 0 417.918 3.681 50 30 HHEARN Cc1cc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c2ccc(F)cc2n1 ZINC000032277521 526253927 /nfs/dbraw/zinc/25/39/27/526253927.db2.gz AFYZKLUAERUYOB-QFIPXVFZSA-N 0 0 406.436 3.844 50 30 HHEARN Cc1cc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c2ccc(F)cc2n1 ZINC000032277523 526254197 /nfs/dbraw/zinc/25/41/97/526254197.db2.gz AFYZKLUAERUYOB-JOCHJYFZSA-N 0 0 406.436 3.844 50 30 HHEARN N#CCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000024842494 526442212 /nfs/dbraw/zinc/44/22/12/526442212.db2.gz QQVLAMLXALBQTK-IBGZPJMESA-N 0 0 405.454 3.677 50 30 HHEARN N#CCN(C(=O)CSc1nnc(COc2ccccc2Cl)o1)c1ccccc1 ZINC000021325869 526468789 /nfs/dbraw/zinc/46/87/89/526468789.db2.gz WNMYFJVNEKRDQZ-UHFFFAOYSA-N 0 0 414.874 3.951 50 30 HHEARN N#Cc1c2c(c(N3CCOCC3)nc1SCc1ccc([N+](=O)[O-])cc1)CCCC2 ZINC000020266866 526531081 /nfs/dbraw/zinc/53/10/81/526531081.db2.gz IOLUNONKSVVABE-UHFFFAOYSA-N 0 0 410.499 3.869 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COc1ccc(Cl)cc1-n1cnnc1)CCCC2 ZINC000032646772 526531888 /nfs/dbraw/zinc/53/18/88/526531888.db2.gz MAWPSHNWTXLTJZ-UHFFFAOYSA-N 0 0 413.890 3.750 50 30 HHEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000000985217 526663259 /nfs/dbraw/zinc/66/32/59/526663259.db2.gz JXQQWENODSXOSB-UHFFFAOYSA-N 0 0 406.501 3.835 50 30 HHEARN N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc32)cc1 ZINC000032926509 526685128 /nfs/dbraw/zinc/68/51/28/526685128.db2.gz QEDGMWDUYCSVKX-UHFFFAOYSA-N 0 0 423.469 3.704 50 30 HHEARN Cc1nc2c(cnn2C(C)C)cc1C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1 ZINC000023496750 527101146 /nfs/dbraw/zinc/10/11/46/527101146.db2.gz HWJRNISMWNRMNL-QGZVFWFLSA-N 0 0 419.485 3.813 50 30 HHEARN Cc1nc2cc(F)ccc2cc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC000028978056 527120842 /nfs/dbraw/zinc/12/08/42/527120842.db2.gz XYCGAHRKOKYSGW-QFIPXVFZSA-N 0 0 406.436 3.844 50 30 HHEARN O=C1c2ccccc2C2=C1[C@H](c1ccccc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000040382609 527133136 /nfs/dbraw/zinc/13/31/36/527133136.db2.gz ALALWMVXNXVJML-SFHVURJKSA-N 0 0 410.477 3.925 50 30 HHEARN Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000001429460 527315087 /nfs/dbraw/zinc/31/50/87/527315087.db2.gz RDWDJLQLXRMWLU-GFCCVEGCSA-N 0 0 401.492 3.823 50 30 HHEARN Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1CCCc1ccccc1 ZINC000009486189 527382602 /nfs/dbraw/zinc/38/26/02/527382602.db2.gz AFWKPHSMTPVAKI-HEHNFIMWSA-N 0 0 406.507 3.886 50 30 HHEARN O=c1c2c3c(sc2ncn1/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)CCCC3 ZINC000016183522 527460130 /nfs/dbraw/zinc/46/01/30/527460130.db2.gz ZELVNYUOCQUOTE-FMCGGJTJSA-N 0 0 423.498 3.727 50 30 HHEARN O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nnc(C2CC2)s1 ZINC000019852607 527587045 /nfs/dbraw/zinc/58/70/45/527587045.db2.gz VCPOPGIWCXBLIX-UHFFFAOYSA-N 0 0 411.453 3.845 50 30 HHEARN O=C(C=Cc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000033371549 527654876 /nfs/dbraw/zinc/65/48/76/527654876.db2.gz MOTNMQSWAPIJRL-AUWJEWJLSA-N 0 0 415.490 3.728 50 30 HHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000000657891 557041952 /nfs/dbraw/zinc/04/19/52/557041952.db2.gz MWVLGUAYFBLHTC-OEAKJJBVSA-N 0 0 414.458 3.726 50 30 HHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000000710447 557066124 /nfs/dbraw/zinc/06/61/24/557066124.db2.gz WKBYBGLRPPMGEJ-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1nccs1)CCCC3 ZINC000009442116 557101572 /nfs/dbraw/zinc/10/15/72/557101572.db2.gz YYRGPBLQTHAWIU-UHFFFAOYSA-N 0 0 418.569 3.710 50 30 HHEARN COc1cc(OC)cc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001210864 557243412 /nfs/dbraw/zinc/24/34/12/557243412.db2.gz KLEFMNPGUSMQJR-ATJXCDBQSA-N 0 0 407.382 3.616 50 30 HHEARN CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001440750 557263941 /nfs/dbraw/zinc/26/39/41/557263941.db2.gz XVHLETKJUXVTSH-OAQYLSRUSA-N 0 0 419.437 3.912 50 30 biogenic,in-vitro HHEARN O=C1C(Br)=CC(Br)(Br)C=C1Br ZINC000001720654 557283012 /nfs/dbraw/zinc/28/30/12/557283012.db2.gz NJQJGRGGIUNVAB-UHFFFAOYSA-N 0 0 409.697 3.613 50 30 HHEARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1 ZINC000002141825 557318121 /nfs/dbraw/zinc/31/81/21/557318121.db2.gz ASXZIYNYUMJXOX-PDGQHHTCSA-N 0 0 407.451 3.572 50 30 HHEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc21 ZINC000002246795 557330661 /nfs/dbraw/zinc/33/06/61/557330661.db2.gz HKPPVDQZSOWWBP-JFLMPSFJSA-N 0 0 415.501 3.754 50 30 HHEARN CN(C)c1ccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)cc1 ZINC000002379996 557342274 /nfs/dbraw/zinc/34/22/74/557342274.db2.gz PUXLQEOXADFNPL-YBFXNURJSA-N 0 0 402.321 3.945 50 30 HHEARN c1ccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1 ZINC000004119073 557516268 /nfs/dbraw/zinc/51/62/68/557516268.db2.gz DCHZUJBSTXIBMK-OEAKJJBVSA-N 0 0 417.473 3.780 50 30 HHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004915151 557613594 /nfs/dbraw/zinc/61/35/94/557613594.db2.gz NBOUQYDCZNBVAU-SJLPKXTDSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)cc2OC)c1 ZINC000004987339 557621441 /nfs/dbraw/zinc/62/14/41/557621441.db2.gz CFVGJLDTGHQKGN-KXBFYZLASA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 ZINC000004987472 557621614 /nfs/dbraw/zinc/62/16/14/557621614.db2.gz OTNHQLWJIQUJCV-SJLPKXTDSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005129300 557637575 /nfs/dbraw/zinc/63/75/75/557637575.db2.gz SWFZFCNBXPUFAL-HNNXBMFYSA-N 0 0 413.499 3.650 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@@H]2c1cccnc1 ZINC000005345517 557646104 /nfs/dbraw/zinc/64/61/04/557646104.db2.gz ZOLLQWFFNLIADL-QGZVFWFLSA-N 0 0 413.437 3.947 50 30 HHEARN CC(C)(C)NNC(=Cc1occc(=O)c1O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005496235 557657766 /nfs/dbraw/zinc/65/77/66/557657766.db2.gz IPOQVQQPYRFZTM-XKZIYDEJSA-N 0 0 412.273 3.578 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)cc1 ZINC000002312123 557692104 /nfs/dbraw/zinc/69/21/04/557692104.db2.gz UQCNZQFTNGZZLE-LSHDLFTRSA-N 0 0 420.853 3.682 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1 ZINC000006498885 557705444 /nfs/dbraw/zinc/70/54/44/557705444.db2.gz VVSJGWKRJNXKKF-OAQYLSRUSA-N 0 0 424.497 3.731 50 30 HHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006669358 557713378 /nfs/dbraw/zinc/71/33/78/557713378.db2.gz CJGJXBHECTZXMJ-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000006785991 557721011 /nfs/dbraw/zinc/72/10/11/557721011.db2.gz YLUVTZVPVNETEG-OAQYLSRUSA-N 0 0 407.466 3.866 50 30 HHEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1c(F)c(F)cc(F)c1F ZINC000002789871 557759719 /nfs/dbraw/zinc/75/97/19/557759719.db2.gz ZZOACUXSVUIIDL-TXNBCWFRSA-N 0 0 412.368 3.967 50 30 HHEARN CCNc1ccc(Br)cc(C(=O)/C=C\c2ccc3c(c2)OCO3)c1=O ZINC000097474811 557809337 /nfs/dbraw/zinc/80/93/37/557809337.db2.gz WQJHCJRBEYRRKP-CLTKARDFSA-N 0 0 402.244 3.866 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827516 557811062 /nfs/dbraw/zinc/81/10/62/557811062.db2.gz HFYLXCZOPNBZRR-LJQANCHMSA-N 0 0 420.421 3.783 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008914775 557813974 /nfs/dbraw/zinc/81/39/74/557813974.db2.gz UPGASTPVCYEVMW-IBGZPJMESA-N 0 0 407.495 3.922 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3)C2)c(OC)c1 ZINC000008995512 557818077 /nfs/dbraw/zinc/81/80/77/557818077.db2.gz PTBOGLXAAOWGJC-QRQCRPRQSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc(OC)c(NC(=NC(=O)c2ccc(F)cc2)Nc2nc(C)cc(C)n2)c1 ZINC000009383222 557840975 /nfs/dbraw/zinc/84/09/75/557840975.db2.gz YWQHQQGJNLOXNQ-UHFFFAOYSA-N 0 0 423.448 3.970 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 ZINC000019762038 558276827 /nfs/dbraw/zinc/27/68/27/558276827.db2.gz INISUTIWWIZODB-XXBNENTESA-N 0 0 418.493 3.633 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-] ZINC000012385069 558393975 /nfs/dbraw/zinc/39/39/75/558393975.db2.gz FFCUXHPVMCBGKC-OACQNMCBSA-N 0 0 407.426 3.826 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O ZINC000013118860 558516735 /nfs/dbraw/zinc/51/67/35/558516735.db2.gz FORQNMJDOADJNA-FQEVSTJZSA-N 0 0 402.406 3.579 50 30 HHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000013208334 558525627 /nfs/dbraw/zinc/52/56/27/558525627.db2.gz PLRGVMAETXLRHB-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN CN(C)/C=N/S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000013463973 558533025 /nfs/dbraw/zinc/53/30/25/558533025.db2.gz IMMYVGNPQMYDTJ-GIJQJNRQSA-N 0 0 418.258 3.973 50 30 HHEARN Cc1sc2c(c1C)C(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)S(=O)(=O)N2C ZINC000013466195 558533353 /nfs/dbraw/zinc/53/33/53/558533353.db2.gz TWSFAGUTGJXYAV-KGENOOAVSA-N 0 0 417.434 3.772 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)ccc4OC)CC3=O)n2)cc1 ZINC000013552392 558539425 /nfs/dbraw/zinc/53/94/25/558539425.db2.gz QCLCMAGOUSDPQX-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccccc1OC ZINC000013573516 558542773 /nfs/dbraw/zinc/54/27/73/558542773.db2.gz BJGHTOURUZXTCQ-QGZVFWFLSA-N 0 0 416.543 3.996 50 30 HHEARN CCCc1cc(=O)[nH]c(NN=Cc2ccc(OCc3ccccc3F)c(OC)c2)n1 ZINC000004423979 558543793 /nfs/dbraw/zinc/54/37/93/558543793.db2.gz ZTZSNQNEFQTXTG-ZMOGYAJESA-N 0 0 410.449 3.895 50 30 HHEARN Cc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(C)c1 ZINC000004477979 558598628 /nfs/dbraw/zinc/59/86/28/558598628.db2.gz PPFNNKKMHXEQAS-HZHRSRAPSA-N 0 0 403.490 3.515 50 30 HHEARN Cc1nc2cc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc2n1-c1ccccc1 ZINC000010992660 558645750 /nfs/dbraw/zinc/64/57/50/558645750.db2.gz UJGVLNJZGOLJAG-GYCJOSAFSA-N 0 0 418.497 3.934 50 30 HHEARN COc1ccccc1NC(=NOCc1ccc(Cl)cc1Cl)c1nonc1N ZINC000014920743 558679300 /nfs/dbraw/zinc/67/93/00/558679300.db2.gz YCRWVNUDDOOJDB-UHFFFAOYSA-N 0 0 408.245 3.958 50 30 HHEARN CSc1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000015887185 558760894 /nfs/dbraw/zinc/76/08/94/558760894.db2.gz IIZFIBBPMMGJBU-UHFFFAOYSA-N 0 0 423.947 3.785 50 30 HHEARN COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ZINC000016192610 558777109 /nfs/dbraw/zinc/77/71/09/558777109.db2.gz GAMNYFGZINSAQE-OVFJRLGUSA-N 0 0 420.465 3.956 50 30 HHEARN C(=N\c1ccc2c(c1)OCCOCCOCCOCCO2)\c1c[nH]c2ccccc12 ZINC000004588032 558786907 /nfs/dbraw/zinc/78/69/07/558786907.db2.gz FORXZUQXYROVJY-JLPGSUDCSA-N 0 0 410.470 3.740 50 30 HHEARN COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C ZINC000073139990 558809428 /nfs/dbraw/zinc/80/94/28/558809428.db2.gz BKQZKTRCUAWRHT-ZGNGNRKCSA-N 0 0 405.470 3.921 50 30 in-vitro HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1F ZINC000017143767 558823896 /nfs/dbraw/zinc/82/38/96/558823896.db2.gz WYLCJVYWSKVIOI-AWEZNQCLSA-N 0 0 424.266 3.689 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1 ZINC000018006372 558829532 /nfs/dbraw/zinc/82/95/32/558829532.db2.gz VWLLERGNWRVLRL-INIZCTEOSA-N 0 0 402.244 3.666 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000018044844 558830062 /nfs/dbraw/zinc/83/00/62/558830062.db2.gz QJIUIIHOJHPTEO-KBXCAEBGSA-N 0 0 424.884 3.824 50 30 HHEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000018066604 558830398 /nfs/dbraw/zinc/83/03/98/558830398.db2.gz ATTHVKFIFXJPCB-JOCHJYFZSA-N 0 0 417.465 3.725 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C ZINC000018069171 558830566 /nfs/dbraw/zinc/83/05/66/558830566.db2.gz MEJWVVKXXVJXRZ-OAQYLSRUSA-N 0 0 415.449 3.572 50 30 HHEARN Cc1ccc(S(=O)(=O)N=C(Nc2cccc(C)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000018143961 558832114 /nfs/dbraw/zinc/83/21/14/558832114.db2.gz VQAQVHFDSXLMBZ-UHFFFAOYSA-N 0 0 409.515 3.979 50 30 HHEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)C1c3ccccc3C2c2ccccc21 ZINC000018268699 558835218 /nfs/dbraw/zinc/83/52/18/558835218.db2.gz ZXYBMGMQCWYLKX-RBWXJKCPSA-N 0 0 422.440 3.641 50 30 HHEARN COc1ccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000013735072 558860856 /nfs/dbraw/zinc/86/08/56/558860856.db2.gz BQAIDPNHIITCAH-UHFFFAOYSA-N 0 0 409.486 3.954 50 30 HHEARN Fc1cccc(Cl)c1-c1nnc2ccc(N=NCc3ccc4c(c3)OCO4)nn21 ZINC000004689474 558899309 /nfs/dbraw/zinc/89/93/09/558899309.db2.gz OMSXJGWGWSGXQJ-LSFURLLWSA-N 0 0 410.796 3.759 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)c(F)c1 ZINC000097166183 558998661 /nfs/dbraw/zinc/99/86/61/558998661.db2.gz CMHXMSITKVEJNV-KRWDZBQOSA-N 0 0 401.488 3.974 50 30 HHEARN N#Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 ZINC000023153801 559021717 /nfs/dbraw/zinc/02/17/17/559021717.db2.gz FUEAGRUECBMMFJ-UHFFFAOYSA-N 0 0 416.506 3.529 50 30 HHEARN CC(=O)Nc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)n2)cc1 ZINC000033289543 559046720 /nfs/dbraw/zinc/04/67/20/559046720.db2.gz LUNKMSCHDNEJCF-LJQANCHMSA-N 0 0 415.453 3.586 50 30 HHEARN O=C1C[C@H](c2cc(Br)ccc2F)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000004751954 559049100 /nfs/dbraw/zinc/04/91/00/559049100.db2.gz RHWMOAZFJLMXNC-CYBMUJFWSA-N 0 0 401.187 3.952 50 30 HHEARN N#Cc1cc2c(nc1SCC(=O)NC1CCCC1)CCN(Cc1ccccc1)C2 ZINC000033317826 559055775 /nfs/dbraw/zinc/05/57/75/559055775.db2.gz KPVJFPNAUCMLAB-UHFFFAOYSA-N 0 0 406.555 3.662 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000085902143 559057816 /nfs/dbraw/zinc/05/78/16/559057816.db2.gz OQIFHDIODJVFEC-HXUWFJFHSA-N 0 0 405.429 3.691 50 30 HHEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C ZINC000004795142 559066298 /nfs/dbraw/zinc/06/62/98/559066298.db2.gz QVAVBSCRVUQKMI-RVZJCZPVSA-N 0 0 410.565 3.668 50 30 HHEARN C/C(=N\OCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1 ZINC000004811619 559069337 /nfs/dbraw/zinc/06/93/37/559069337.db2.gz HYTADXZTHKYUMB-OVVQPSECSA-N 0 0 401.466 3.996 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1 ZINC000096101688 559095431 /nfs/dbraw/zinc/09/54/31/559095431.db2.gz MDTGXLCIOSBXKS-OAQYLSRUSA-N 0 0 417.465 3.560 50 30 HHEARN N#Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 ZINC000004820875 559124237 /nfs/dbraw/zinc/12/42/37/559124237.db2.gz ZNTAOLRKBPXSAD-UHFFFAOYSA-N 0 0 400.847 3.904 50 30 HHEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1cccc(O)c1 ZINC000100721895 559138340 /nfs/dbraw/zinc/13/83/40/559138340.db2.gz OFFSRWOLIDPBSZ-QGZVFWFLSA-N 0 0 408.479 3.944 50 30 HHEARN N#Cc1ccc(N2CCC(C(=O)NCCc3ccc(Cl)cc3Cl)CC2)nc1 ZINC000014283372 559163415 /nfs/dbraw/zinc/16/34/15/559163415.db2.gz FMLNZECULAHWKI-UHFFFAOYSA-N 0 0 403.313 3.835 50 30 HHEARN NC(=NOC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000004836988 559165992 /nfs/dbraw/zinc/16/59/92/559165992.db2.gz SGFIPVJRQPQPJU-UHFFFAOYSA-N 0 0 405.298 3.574 50 30 HHEARN CC[C@H](C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156962 559166209 /nfs/dbraw/zinc/16/62/09/559166209.db2.gz GBEIFWJWPPMLBU-HNNXBMFYSA-N 0 0 410.514 3.663 50 30 HHEARN Cc1sc(Br)nc1C(=O)NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000328595975 559171066 /nfs/dbraw/zinc/17/10/66/559171066.db2.gz MGIFXAUPTMLUCX-AWEZNQCLSA-N 0 0 410.337 3.592 50 30 HHEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(Br)cc2)cc(C)c1Cl ZINC000004937891 559211269 /nfs/dbraw/zinc/21/12/69/559211269.db2.gz CBDIVTPQSIHVSY-UHFFFAOYSA-N 0 0 411.683 3.962 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1 ZINC000005020901 559229220 /nfs/dbraw/zinc/22/92/20/559229220.db2.gz VHLHDJKMOBPNLI-UHFFFAOYSA-N 0 0 411.389 3.599 50 30 HHEARN CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000005030790 559230821 /nfs/dbraw/zinc/23/08/21/559230821.db2.gz RFTTUFWXPKRKON-RPPGKUMJSA-N 0 0 404.449 3.574 50 30 HHEARN CC(C)(C)c1ccc(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 ZINC000005088368 559243231 /nfs/dbraw/zinc/24/32/31/559243231.db2.gz FUCAWVVSNJKXJT-UHFFFAOYSA-N 0 0 400.500 3.533 50 30 HHEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O ZINC000100648465 559249684 /nfs/dbraw/zinc/24/96/84/559249684.db2.gz YVDSOGRWEOYYED-MCMMXHMISA-N 0 0 419.481 3.648 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CSc1ccc2c(c1)CCC2 ZINC000005268413 560558060 /nfs/dbraw/zinc/55/80/60/560558060.db2.gz XNGKBQYRANUSFP-UHFFFAOYSA-N 0 0 416.524 3.703 50 30 HHEARN CCc1nn(-c2cc(Oc3ccc(F)cc3Cl)nc(SC)n2)c(N)c1C#N ZINC000001018132 560560707 /nfs/dbraw/zinc/56/07/07/560560707.db2.gz XIDXVCQJGNICKU-UHFFFAOYSA-N 0 0 404.858 3.985 50 30 HHEARN Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000005312696 560564289 /nfs/dbraw/zinc/56/42/89/560564289.db2.gz JSEORDMTPGFVDN-MRXNPFEDSA-N 0 0 419.437 3.926 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@@H]2c1ccco1 ZINC000005345930 560570164 /nfs/dbraw/zinc/57/01/64/560570164.db2.gz BRZXJMYGSVALEJ-GOSISDBHSA-N 0 0 413.437 3.947 50 30 HHEARN COc1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)ccc1OCc1ccccc1 ZINC000003322533 560592374 /nfs/dbraw/zinc/59/23/74/560592374.db2.gz SBJIYRUAYIOJOF-UHFFFAOYSA-N 0 0 416.433 3.941 50 30 HHEARN COc1ccc(NN=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1 ZINC000005483905 560596650 /nfs/dbraw/zinc/59/66/50/560596650.db2.gz WADDAHNZMKAFKB-UHFFFAOYSA-N 0 0 414.421 3.663 50 30 HHEARN CCOc1cc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)ccc1O ZINC000005625441 560633763 /nfs/dbraw/zinc/63/37/63/560633763.db2.gz PZLDBLZJGFTFPH-CIAFOILYSA-N 0 0 406.471 3.610 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 ZINC000017781481 560728185 /nfs/dbraw/zinc/72/81/85/560728185.db2.gz JPHTYDBBOLHFQN-HXUWFJFHSA-N 0 0 411.454 3.768 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1c(Cl)cccc1Cl ZINC000005667902 560746613 /nfs/dbraw/zinc/74/66/13/560746613.db2.gz JPAYVIMBTOQYOK-UHFFFAOYSA-N 0 0 413.282 3.971 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018010006 560750209 /nfs/dbraw/zinc/75/02/09/560750209.db2.gz BZGVEQBFFIMWEE-LJQANCHMSA-N 0 0 404.378 3.966 50 30 HHEARN C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCc1ccc(F)cc1 ZINC000009582335 560759574 /nfs/dbraw/zinc/75/95/74/560759574.db2.gz QIXAZXWILXPPOP-UHFFFAOYSA-N 0 0 412.490 3.834 50 30 HHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1nccs1 ZINC000100849179 560759995 /nfs/dbraw/zinc/75/99/95/560759995.db2.gz BHENOCSFEXRMKP-NGFMMCKOSA-N 0 0 406.920 3.943 50 30 HHEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100910179 560762576 /nfs/dbraw/zinc/76/25/76/560762576.db2.gz XSTSOYFIPUAYEH-FCQUAONHSA-N 0 0 404.447 3.582 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 ZINC000018083142 560774951 /nfs/dbraw/zinc/77/49/51/560774951.db2.gz LRRVOKNHDPQFDH-OAQYLSRUSA-N 0 0 424.497 3.650 50 30 biogenic HHEARN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)c1 ZINC000018197650 560783433 /nfs/dbraw/zinc/78/34/33/560783433.db2.gz GTXVLWKXBVIJPX-MPBGBICISA-N 0 0 408.483 3.773 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1 ZINC000018204411 560784087 /nfs/dbraw/zinc/78/40/87/560784087.db2.gz XXEWWRWOYLZLNV-LJQANCHMSA-N 0 0 401.422 3.658 50 30 HHEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2cccnc2)c1 ZINC000005689416 560784665 /nfs/dbraw/zinc/78/46/65/560784665.db2.gz YMVOEVHCJCHLCZ-UHFFFAOYSA-N 0 0 402.479 3.614 50 30 HHEARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000102398757 560810579 /nfs/dbraw/zinc/81/05/79/560810579.db2.gz IVXLYRZRJSUCRG-OXJNMPFZSA-N 0 0 417.490 3.712 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374138 560810645 /nfs/dbraw/zinc/81/06/45/560810645.db2.gz SDRHMAAPPPWJSP-MOBKVPTQSA-N 0 0 422.525 3.766 50 30 HHEARN COc1ccc(OC)c([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102733922 560822751 /nfs/dbraw/zinc/82/27/51/560822751.db2.gz RWSWXLUYOUEPKZ-WOOAAIBNSA-N 0 0 424.409 3.528 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)s1 ZINC000102749248 560824286 /nfs/dbraw/zinc/82/42/86/560824286.db2.gz FKCZTAPRLGJPQN-SELCWUDQSA-N 0 0 423.469 3.916 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102803228 560826449 /nfs/dbraw/zinc/82/64/49/560826449.db2.gz OLQPAVLKFIDSLE-LFVOPCPISA-N 0 0 401.378 3.616 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)c1 ZINC000102803827 560826593 /nfs/dbraw/zinc/82/65/93/560826593.db2.gz YUYXMZXSDLNFEB-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000102806240 560827294 /nfs/dbraw/zinc/82/72/94/560827294.db2.gz YEOREBPRDLAMSX-HZWDAYPWSA-N 0 0 409.467 3.606 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OC ZINC000102864466 560832488 /nfs/dbraw/zinc/83/24/88/560832488.db2.gz PYMCAVNGTJBYPH-SELCWUDQSA-N 0 0 422.462 3.787 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c1 ZINC000102888466 560832787 /nfs/dbraw/zinc/83/27/87/560832787.db2.gz NSEATBPMBORHPD-NHFXJNLRSA-N 0 0 404.397 3.856 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Cl)s1 ZINC000103018389 560836767 /nfs/dbraw/zinc/83/67/67/560836767.db2.gz CWABUOSNESLJLF-XINOORGGSA-N 0 0 414.917 3.842 50 30 HHEARN CC(=[NH+]C[C@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000103145676 560838995 /nfs/dbraw/zinc/83/89/95/560838995.db2.gz YXSKUQYORQJZQY-FEJWEZRGSA-N 0 0 410.421 3.782 50 30 HHEARN CCOC(=O)c1c(C)oc2c1C(=CNCCCn1ccnc1)C(=O)c1ccccc1-2 ZINC000103639050 560844012 /nfs/dbraw/zinc/84/40/12/560844012.db2.gz CKTYYOUZIAVFOS-QGOAFFKASA-N 0 0 405.454 3.845 50 30 HHEARN COc1cc(/C=C\C(=O)N[C@H](C)c2cccc(-n3ccnc3)c2)ccc1OCC#N ZINC000104212550 560849458 /nfs/dbraw/zinc/84/94/58/560849458.db2.gz QEDYRJOUMJQHDM-NBEHIINDSA-N 0 0 402.454 3.674 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)cc2)c1 ZINC000045940639 568421817 /nfs/dbraw/zinc/42/18/17/568421817.db2.gz SMMBEJPTFDQIQD-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN O=C(N=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 ZINC000045940358 568421818 /nfs/dbraw/zinc/42/18/18/568421818.db2.gz SDDVIWDMFHMAPT-UHFFFAOYSA-N 0 0 408.845 3.862 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)cc2)NCc2ccccn2)cc1 ZINC000046125750 568428513 /nfs/dbraw/zinc/42/85/13/568428513.db2.gz CYDXXGNFOSRGHF-UHFFFAOYSA-N 0 0 416.481 3.965 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)cc2)NC[C@H]2CCCO2)cc1 ZINC000046130269 568429311 /nfs/dbraw/zinc/42/93/11/568429311.db2.gz ULSZPFIYMGJWFA-HXUWFJFHSA-N 0 0 409.486 3.549 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NC[C@H]2CCCO2)c1 ZINC000046130814 568429321 /nfs/dbraw/zinc/42/93/21/568429321.db2.gz XLYLMIOSQHYCNC-LJQANCHMSA-N 0 0 411.502 3.643 50 30 HHEARN N#CN=C(Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000113563833 568453137 /nfs/dbraw/zinc/45/31/37/568453137.db2.gz QBGHJDWMYRZFHL-MRXNPFEDSA-N 0 0 409.858 3.526 50 30 HHEARN COc1ccccc1OCc1nc(C#N)c(NCCc2ccc(OC)c(OC)c2)o1 ZINC000000730250 568468966 /nfs/dbraw/zinc/46/89/66/568468966.db2.gz AVTVSDPMEDXQQS-UHFFFAOYSA-N 0 0 409.442 3.806 50 30 HHEARN CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000000801611 568484801 /nfs/dbraw/zinc/48/48/01/568484801.db2.gz PHHJHYRMEODUAM-FQEVSTJZSA-N 0 0 421.453 3.543 50 30 HHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCc2ccco2)C[C@H]1C ZINC000604404789 568492418 /nfs/dbraw/zinc/49/24/18/568492418.db2.gz LCZQDMXMEUNOLD-FIKIJFGZSA-N 0 0 417.845 3.547 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccccc1O ZINC000002859078 568509372 /nfs/dbraw/zinc/50/93/72/568509372.db2.gz XPBZZRDEARSKLH-UHFFFAOYSA-N 0 0 408.483 3.770 50 30 HHEARN COc1ccc(OC)c(/C=C2\CN(C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 ZINC000020115266 568589514 /nfs/dbraw/zinc/58/95/14/568589514.db2.gz WIOGZCWVHRLFBR-XOBNHNQQSA-N 0 0 409.482 3.703 50 30 HHEARN Cc1nc2[nH]c(NC(=O)[C@H](C)Oc3ccccc3)nn2c(=O)c1Cc1ccccc1 ZINC000020463235 568609916 /nfs/dbraw/zinc/60/99/16/568609916.db2.gz CSFIZXRRLCBANC-HNNXBMFYSA-N 0 0 403.442 3.785 50 30 HHEARN COc1ccc(CCc2nnc(NC(=O)Cn3ccc4cc(OC)ccc43)[nH]2)cc1 ZINC000095477778 568631286 /nfs/dbraw/zinc/63/12/86/568631286.db2.gz WKSLAJLTCGCWHP-UHFFFAOYSA-N 0 0 405.458 3.850 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000096019889 568685996 /nfs/dbraw/zinc/68/59/96/568685996.db2.gz QOWZXJFQQFGSOF-UHFFFAOYSA-N 0 0 409.534 3.636 50 30 HHEARN COC(=O)c1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1 ZINC000012390153 568693628 /nfs/dbraw/zinc/69/36/28/568693628.db2.gz NGQHZQFTBUREEW-UGSOOPFHSA-N 0 0 422.466 3.897 50 30 HHEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)N1CCOCC1 ZINC000000868684 568713515 /nfs/dbraw/zinc/71/35/15/568713515.db2.gz YKMDAMBPINNZLP-UHFFFAOYSA-N 0 0 407.417 3.590 50 30 HHEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 ZINC000012418445 568718733 /nfs/dbraw/zinc/71/87/33/568718733.db2.gz TZJTVAMSQOXAMQ-UHFFFAOYSA-N 0 0 406.442 3.557 50 30 HHEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 ZINC000012418554 568719037 /nfs/dbraw/zinc/71/90/37/568719037.db2.gz FHHMVOLBNHSUAU-KPKJPENVSA-N 0 0 414.465 3.688 50 30 HHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 ZINC000012418688 568719162 /nfs/dbraw/zinc/71/91/62/568719162.db2.gz UAIDAOMYRPNRTD-FMIVXFBMSA-N 0 0 414.465 3.688 50 30 HHEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@H]1c1ccc(OC)cc1 ZINC000001080005 568767505 /nfs/dbraw/zinc/76/75/05/568767505.db2.gz JWSWEBNFSXSIMS-AVRDEDQJSA-N 0 0 411.454 3.554 50 30 HHEARN CCOc1cc(C#N)c(-n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1OCC ZINC000001080617 568767826 /nfs/dbraw/zinc/76/78/26/568767826.db2.gz HNDHTUGWEZAZMR-UHFFFAOYSA-N 0 0 421.482 3.676 50 30 HHEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC)cc2OCC)C1=O ZINC000001139564 568772099 /nfs/dbraw/zinc/77/20/99/568772099.db2.gz KBXGGTXXYYZBSE-DHDCSXOGSA-N 0 0 410.289 3.916 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(Br)cc1 ZINC000002487295 568775240 /nfs/dbraw/zinc/77/52/40/568775240.db2.gz VPKFCYCWLNPXJC-ABAIWWIYSA-N 0 0 421.316 3.827 50 30 HHEARN N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4)s3)CC2)c1 ZINC000028047524 568778296 /nfs/dbraw/zinc/77/82/96/568778296.db2.gz UOHYQKFRBKAFKA-UHFFFAOYSA-N 0 0 423.563 3.793 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)c2cc(Br)c[nH]2)sc2c1CCCCC2 ZINC000028176855 568781576 /nfs/dbraw/zinc/78/15/76/568781576.db2.gz GBHVLFSTLSLNRB-UHFFFAOYSA-N 0 0 422.304 3.775 50 30 HHEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N(C)C ZINC000002623030 568788327 /nfs/dbraw/zinc/78/83/27/568788327.db2.gz GKJIHQZLPQPNCN-UHFFFAOYSA-N 0 0 408.527 3.890 50 30 HHEARN CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2cccc3ncccc32)c1C#N ZINC000215676643 568788468 /nfs/dbraw/zinc/78/84/68/568788468.db2.gz VIDAHNBTTAOUMP-UHFFFAOYSA-N 0 0 402.483 3.810 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F ZINC000002625410 568789063 /nfs/dbraw/zinc/78/90/63/568789063.db2.gz ULLGOGHSPZIIJK-UHFFFAOYSA-N 0 0 412.446 3.730 50 30 HHEARN CCc1c(C)sc2nc(SCC(=O)Nc3ccc(C#N)cc3)n(CC)c(=O)c12 ZINC000002652190 568796634 /nfs/dbraw/zinc/79/66/34/568796634.db2.gz KYOMUOFKZXNMGV-UHFFFAOYSA-N 0 0 412.540 3.951 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 ZINC000002660782 568799162 /nfs/dbraw/zinc/79/91/62/568799162.db2.gz IFOGKTNXVCLEEZ-QFIPXVFZSA-N 0 0 420.542 3.535 50 30 HHEARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000230032099 568803089 /nfs/dbraw/zinc/80/30/89/568803089.db2.gz FGUGHJWIDXEWAP-YTFSRNRJSA-N 0 0 409.445 3.918 50 30 HHEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000230034490 568803131 /nfs/dbraw/zinc/80/31/31/568803131.db2.gz KJIUIWMPLJPAED-BDTNDASRSA-N 0 0 413.408 3.748 50 30 HHEARN Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1[N+](=O)[O-] ZINC000002781627 568808460 /nfs/dbraw/zinc/80/84/60/568808460.db2.gz OFOYCZOABSYURM-NSHDSACASA-N 0 0 401.492 3.973 50 30 HHEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CCn3ccc([N+](=O)[O-])n3)sc2C1 ZINC000002791540 568809444 /nfs/dbraw/zinc/80/94/44/568809444.db2.gz KMCRQEKVXCECGV-LBPRGKRZSA-N 0 0 401.492 3.904 50 30 HHEARN C=CCN1C(=O)C(=Cc2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C(=O)NC1=S ZINC000001175429 568821351 /nfs/dbraw/zinc/82/13/51/568821351.db2.gz DBNJQQROVDVYAX-LICLKQGHSA-N 0 0 410.455 3.655 50 30 HHEARN CCCCNC(=O)Cn1c2sc(C)c(C)c2c(=O)n(-c2cccc(OC)c2)c1=O ZINC000034858490 568829480 /nfs/dbraw/zinc/82/94/80/568829480.db2.gz ZVCHQOJAPOCSTD-UHFFFAOYSA-N 0 0 415.515 3.596 50 30 HHEARN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)cc1 ZINC000005941944 568831388 /nfs/dbraw/zinc/83/13/88/568831388.db2.gz KOFQPUJKEMFPIC-UHFFFAOYSA-N 0 0 421.478 3.928 50 30 HHEARN CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C#N)cc2)NC(=O)N1 ZINC000005943804 568831554 /nfs/dbraw/zinc/83/15/54/568831554.db2.gz VPVOJSCWQFNELK-KRWDZBQOSA-N 0 0 400.360 3.844 50 30 HHEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccco1 ZINC000005976468 568833452 /nfs/dbraw/zinc/83/34/52/568833452.db2.gz BVOOUEWQWSAGKB-FDGPYGQJSA-N 0 0 404.466 3.946 50 30 HHEARN N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1 ZINC000012527185 568843479 /nfs/dbraw/zinc/84/34/79/568843479.db2.gz VZSQDKLHQLITGH-UHFFFAOYSA-N 0 0 420.494 3.874 50 30 HHEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3SCCC(=O)N32)cc1OC ZINC000003206291 568846201 /nfs/dbraw/zinc/84/62/01/568846201.db2.gz WCRXHTVYBYBHAZ-IBGZPJMESA-N 0 0 400.500 3.723 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C ZINC000003420898 568858904 /nfs/dbraw/zinc/85/89/04/568858904.db2.gz JUHFQQFBGDVPLX-UHFFFAOYSA-N 0 0 410.499 3.884 50 30 HHEARN N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1 ZINC000012564292 568859771 /nfs/dbraw/zinc/85/97/71/568859771.db2.gz KQJYWILPACJRNV-UHFFFAOYSA-N 0 0 414.490 3.883 50 30 HHEARN COc1cccc(CN(C)C(=O)CSc2nc3ccccc3n2CCC#N)c1OC ZINC000012577904 568862927 /nfs/dbraw/zinc/86/29/27/568862927.db2.gz CBPIVPGACGIIGD-UHFFFAOYSA-N 0 0 424.526 3.718 50 30 HHEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC#Cc3ccccc3)cc2)cc1C ZINC000012584203 568865560 /nfs/dbraw/zinc/86/55/60/568865560.db2.gz GZAGOQNLKONPGV-UHFFFAOYSA-N 0 0 418.518 3.886 50 30 HHEARN COC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(C)c1C#N)CCC2 ZINC000012604026 568870679 /nfs/dbraw/zinc/87/06/79/568870679.db2.gz BWCGAHKZMLQPRQ-UHFFFAOYSA-N 0 0 401.513 3.638 50 30 HHEARN C=CCn1cc(C(=O)NC[C@H](c2cccc(C)c2)N2CCOCC2)c2ccccc21 ZINC000057994100 568873434 /nfs/dbraw/zinc/87/34/34/568873434.db2.gz GWPQUXLSVXIXRY-XMMPIXPASA-N 0 0 403.526 3.939 50 30 HHEARN COc1cc2nc(CSc3ccc(Cl)cc3)n(CC#N)c(=O)c2cc1OC ZINC000003305202 568877417 /nfs/dbraw/zinc/87/74/17/568877417.db2.gz RYXYCLDLMHEREI-UHFFFAOYSA-N 0 0 401.875 3.883 50 30 HHEARN COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C#N)cc3)c2C)cc1 ZINC000003353012 568886134 /nfs/dbraw/zinc/88/61/34/568886134.db2.gz WSGHKLKRRCSREI-UHFFFAOYSA-N 0 0 416.433 3.792 50 30 HHEARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000001247557 568908642 /nfs/dbraw/zinc/90/86/42/568908642.db2.gz MFXALGJYJABKLC-IXOWOOARSA-N 0 0 409.511 3.544 50 30 HHEARN C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1C1CCCCC1 ZINC000003485662 568908757 /nfs/dbraw/zinc/90/87/57/568908757.db2.gz DOFHMEBWZVPNDQ-UHFFFAOYSA-N 0 0 400.548 3.929 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc(OC)cc1 ZINC000083309556 568914031 /nfs/dbraw/zinc/91/40/31/568914031.db2.gz BQQKMBDDNGHZPN-KRWDZBQOSA-N 0 0 401.463 3.815 50 30 HHEARN C=CCn1c(=O)c2nc(C(=O)N3CCC(F)CC3)cn2cc1-c1ccccc1Cl ZINC000072474171 568920546 /nfs/dbraw/zinc/92/05/46/568920546.db2.gz PRDOYHWMUVBSGN-UHFFFAOYSA-N 0 0 414.868 3.577 50 30 HHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1 ZINC000003636932 568921622 /nfs/dbraw/zinc/92/16/22/568921622.db2.gz UYYNMZCKWJEDAM-HKWRFOASSA-N 0 0 419.506 3.719 50 30 HHEARN N#Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000031662557 568929050 /nfs/dbraw/zinc/92/90/50/568929050.db2.gz MBMHDXWQNTVFLL-UHFFFAOYSA-N 0 0 403.269 3.855 50 30 HHEARN O=[N+]([O-])[C@@H](/C=N/OCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 ZINC000004090501 568941999 /nfs/dbraw/zinc/94/19/99/568941999.db2.gz MHQIVYCLGBZKLL-QANDDYDISA-N 0 0 403.243 3.573 50 30 HHEARN CNc1nc(N=NCc2ccccc2O)nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000004181282 568949449 /nfs/dbraw/zinc/94/94/49/568949449.db2.gz KEQPWEHFDNTYNE-AUEPDCJTSA-N 0 0 403.368 3.827 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cccs1 ZINC000014944718 568957591 /nfs/dbraw/zinc/95/75/91/568957591.db2.gz QOWQRCIKNWOAEA-FMTVUPSXSA-N 0 0 401.509 3.603 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014943822 568957602 /nfs/dbraw/zinc/95/76/02/568957602.db2.gz QYLGFGXBFNFZNH-HMFYCAOWSA-N 0 0 407.441 3.619 50 30 HHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1C ZINC000004302414 568960129 /nfs/dbraw/zinc/96/01/29/568960129.db2.gz HOWVURCHNARHFC-FQEVSTJZSA-N 0 0 406.511 3.885 50 30 HHEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000006168411 568967154 /nfs/dbraw/zinc/96/71/54/568967154.db2.gz OEEGPNSVXGLNLM-OJNRTJSBSA-N 0 0 414.556 3.601 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1sccc1C)C(C(=O)OCC)=C(C)N2 ZINC000008135234 568976809 /nfs/dbraw/zinc/97/68/09/568976809.db2.gz CFSYTCXHHWUDKM-CYBMUJFWSA-N 0 0 403.529 3.812 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3[nH]2)c1C#N ZINC000008215876 568982980 /nfs/dbraw/zinc/98/29/80/568982980.db2.gz YFMZPGADBHBDLQ-HNNXBMFYSA-N 0 0 409.515 3.763 50 30 HHEARN N#Cc1ccccc1CSCCNC(=O)COC(=O)c1c(F)cccc1Cl ZINC000008231568 568984349 /nfs/dbraw/zinc/98/43/49/568984349.db2.gz YIEMPTZAHHSOLC-UHFFFAOYSA-N 0 0 406.866 3.557 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc2c(c1)OCO2 ZINC000009290076 568986243 /nfs/dbraw/zinc/98/62/43/568986243.db2.gz HQVCMCMPVYNBSK-UHFFFAOYSA-N 0 0 420.494 3.541 50 30 HHEARN O=C1N/C(=N/N=C/c2ccc(O)cc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000001452959 568986539 /nfs/dbraw/zinc/98/65/39/568986539.db2.gz LOZYWJAVMAIMHU-MNPVBQOISA-N 0 0 423.466 3.577 50 30 HHEARN C[C@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008324049 568990758 /nfs/dbraw/zinc/99/07/58/568990758.db2.gz JYPBFUAHMLBFHL-NSHDSACASA-N 0 0 404.565 3.749 50 30 HHEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)CSC3=O)sc2C1 ZINC000008390812 568996864 /nfs/dbraw/zinc/99/68/64/568996864.db2.gz SVONZWNWJDILPN-LLVKDONJSA-N 0 0 405.545 3.795 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)ccc1OC ZINC000001476188 569000109 /nfs/dbraw/zinc/00/01/09/569000109.db2.gz SETLCXIVWMRFBX-HXUWFJFHSA-N 0 0 405.450 3.835 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O ZINC000013880805 569000789 /nfs/dbraw/zinc/00/07/89/569000789.db2.gz WLFMXBMXNXJPIZ-LDADJPATSA-N 0 0 410.426 3.513 50 30 HHEARN C=CCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1nc(-c2ccccc2)cs1 ZINC000014724023 569003581 /nfs/dbraw/zinc/00/35/81/569003581.db2.gz QAFICRVBGFNMQH-ROUUACIJSA-N 0 0 421.522 3.670 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000017159545 569005093 /nfs/dbraw/zinc/00/50/93/569005093.db2.gz QQPMKLNAFKRXNU-JXFKEZNVSA-N 0 0 411.429 3.592 50 30 HHEARN C=C(C)Cn1c(SCCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000715982 569006026 /nfs/dbraw/zinc/00/60/26/569006026.db2.gz PSWWYXKRLRSSPB-UHFFFAOYSA-N 0 0 408.545 3.541 50 30 HHEARN COCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1 ZINC000017992069 569006046 /nfs/dbraw/zinc/00/60/46/569006046.db2.gz UENRRRQRFSOOAC-VLZBMTSBSA-N 0 0 411.527 3.910 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 ZINC000001004077 569006199 /nfs/dbraw/zinc/00/61/99/569006199.db2.gz FQYCYRPPFQOFGE-UHFFFAOYSA-N 0 0 420.918 3.720 50 30 HHEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002380234 569007177 /nfs/dbraw/zinc/00/71/77/569007177.db2.gz IBRCTOCLUVRCFW-LJQANCHMSA-N 0 0 407.422 3.550 50 30 biogenic HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(Br)cc1 ZINC000002484759 569007393 /nfs/dbraw/zinc/00/73/93/569007393.db2.gz SIOPCGHDKXUKPM-INIZCTEOSA-N 0 0 421.316 3.829 50 30 HHEARN C[C@@H]1CN(CC(=O)[C@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@H](C)O1 ZINC000012856227 569011036 /nfs/dbraw/zinc/01/10/36/569011036.db2.gz HTNQLVXWLUWOLH-QQJDTFRXSA-N 0 0 413.587 3.896 50 30 HHEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2C)Nc2nc(C)cc(C)n2)cc1 ZINC000006140747 569014316 /nfs/dbraw/zinc/01/43/16/569014316.db2.gz JAHLXPNBMSKPKZ-UHFFFAOYSA-N 0 0 409.515 3.979 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 ZINC000012912822 569021948 /nfs/dbraw/zinc/02/19/48/569021948.db2.gz HJVMFQWZKRBYPP-UHFFFAOYSA-N 0 0 418.584 3.997 50 30 HHEARN N#Cc1ccccc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl ZINC000026456561 569031905 /nfs/dbraw/zinc/03/19/05/569031905.db2.gz KBJSLBQMFPRGPU-GOSISDBHSA-N 0 0 417.296 3.907 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)s1 ZINC000006295166 569038237 /nfs/dbraw/zinc/03/82/37/569038237.db2.gz HMFWOUZFQIUTDJ-MRXNPFEDSA-N 0 0 411.508 3.995 50 30 HHEARN C=CCn1c(SCc2csc(NC(C)=O)n2)nnc1-c1ccc(OC)cc1 ZINC000089265683 569041053 /nfs/dbraw/zinc/04/10/53/569041053.db2.gz BCQINYFBDVYXKA-UHFFFAOYSA-N 0 0 401.517 3.847 50 30 HHEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cccnc2)C[C@H]1C ZINC000524730393 569051634 /nfs/dbraw/zinc/05/16/34/569051634.db2.gz HSZVEEZYISQJQE-FIKIJFGZSA-N 0 0 414.845 3.671 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3ccccc3)ccc2O1 ZINC000238950589 569053915 /nfs/dbraw/zinc/05/39/15/569053915.db2.gz YTMUEDRHVNYOJV-YOMUGFJLSA-N 0 0 419.477 3.767 50 30 HHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCCCC2=O)c1 ZINC000006513612 569062465 /nfs/dbraw/zinc/06/24/65/569062465.db2.gz CYLGIOFOQXPTEE-OAQYLSRUSA-N 0 0 413.495 3.736 50 30 HHEARN COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc(OC)c1 ZINC000064473529 569063759 /nfs/dbraw/zinc/06/37/59/569063759.db2.gz ZVBVSOMNIZADQL-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000005045166 569071587 /nfs/dbraw/zinc/07/15/87/569071587.db2.gz LRKXDYGAEOPIDW-OAQYLSRUSA-N 0 0 424.497 3.792 50 30 HHEARN C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC[C@@H]1CCCO1 ZINC000006658734 569083520 /nfs/dbraw/zinc/08/35/20/569083520.db2.gz FGSPDRWIEOFUAA-LVUHPAMQSA-N 0 0 417.531 3.516 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N=c3[nH]c4ccccc4[nH]3)c(=O)oc2c1 ZINC000006664469 569085911 /nfs/dbraw/zinc/08/59/11/569085911.db2.gz YWIQILHFUJALGJ-UHFFFAOYSA-N 0 0 417.465 3.926 50 30 HHEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000006719498 569097842 /nfs/dbraw/zinc/09/78/42/569097842.db2.gz RTFMWUPOHCPDRU-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000006739625 569106063 /nfs/dbraw/zinc/10/60/63/569106063.db2.gz JTZMQLXQCPJJLW-KRWDZBQOSA-N 0 0 408.435 3.640 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000006739623 569106087 /nfs/dbraw/zinc/10/60/87/569106087.db2.gz JTZMQLXQCPJJLW-QGZVFWFLSA-N 0 0 408.435 3.640 50 30 HHEARN CCOc1ccc(-n2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1 ZINC000006815764 569137489 /nfs/dbraw/zinc/13/74/89/569137489.db2.gz VVWGRFZNXWXQBL-UHFFFAOYSA-N 0 0 403.463 3.533 50 30 HHEARN CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2cccc(C#N)c2)c1 ZINC000065116351 569179821 /nfs/dbraw/zinc/17/98/21/569179821.db2.gz PPBBCCSINXGTFZ-UHFFFAOYSA-N 0 0 424.482 3.843 50 30 HHEARN CC(C)NC(=O)c1ccc(OC[C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000065179572 569190453 /nfs/dbraw/zinc/19/04/53/569190453.db2.gz WUUFCNAYVGKLPI-LJQANCHMSA-N 0 0 405.498 3.628 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC(COc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000065179865 569190597 /nfs/dbraw/zinc/19/05/97/569190597.db2.gz GQPGMUMQNQNFSR-UHFFFAOYSA-N 0 0 417.509 3.725 50 30 HHEARN Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCc1ccccc1 ZINC000007268405 569231095 /nfs/dbraw/zinc/23/10/95/569231095.db2.gz YMUIKOHCQRJHGO-UHFFFAOYSA-N 0 0 405.479 3.598 50 30 HHEARN C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1 ZINC000170601126 569243236 /nfs/dbraw/zinc/24/32/36/569243236.db2.gz MULWUJBQEZUSTN-LPHOPBHVSA-N 0 0 412.534 3.534 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)Nc2cnc3ccccc3c2)c(C#N)c1C1CC1 ZINC000013577367 569256243 /nfs/dbraw/zinc/25/62/43/569256243.db2.gz MVLPJLPAYOQHLI-UHFFFAOYSA-N 0 0 400.467 3.564 50 30 HHEARN C=CCN1CC(=O)N2[C@H](c3cccc(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002110687 569284047 /nfs/dbraw/zinc/28/40/47/569284047.db2.gz QTCYEMIFHQAJBJ-SIKLNZKXSA-N 0 0 405.885 3.692 50 30 biogenic HHEARN CCOC(=O)c1sc(N=NCc2cc(Br)c(O)c(OC)c2)nc1C ZINC000252476977 569288411 /nfs/dbraw/zinc/28/84/11/569288411.db2.gz FWZFIRRSDKNWBE-UHFFFAOYSA-N 0 0 414.281 3.551 50 30 HHEARN CCOc1ccc(C2N=NC(=S)N2N=NC=CCc2ccccc2[N+](=O)[O-])cc1 ZINC000002544584 569288418 /nfs/dbraw/zinc/28/84/18/569288418.db2.gz HCHCDDWYFUJPAX-AMYLNKINSA-N 0 0 410.459 3.783 50 30 HHEARN C=CCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002194023 569293903 /nfs/dbraw/zinc/29/39/03/569293903.db2.gz GXJFHDWIFHPRLP-UHFFFAOYSA-N 0 0 402.454 3.761 50 30 HHEARN COc1ccc(N=C2S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C)cc1 ZINC000252592705 569295758 /nfs/dbraw/zinc/29/57/58/569295758.db2.gz BFMMORNCIMBGPN-INIZCTEOSA-N 0 0 403.891 3.939 50 30 HHEARN COc1ncnc2c1N=C1CC(C)(C)CC(NN=Cc3ccc(O)c(O)c3)=C1S2 ZINC000252605669 569297407 /nfs/dbraw/zinc/29/74/07/569297407.db2.gz GLPPELCAYVCLCL-UHFFFAOYSA-N 0 0 411.487 3.730 50 30 HHEARN COc1cccc(N=C2S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1 ZINC000252609336 569298043 /nfs/dbraw/zinc/29/80/43/569298043.db2.gz HRXANZMMHZYOBH-INIZCTEOSA-N 0 0 403.891 3.939 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(F)cc3)S2)c1 ZINC000252617908 569301930 /nfs/dbraw/zinc/30/19/30/569301930.db2.gz LBARNWZTRUEFDE-QGZVFWFLSA-N 0 0 401.463 3.815 50 30 HHEARN CCOC(=O)c1sc(N=Nc2c(O)ccc3ccccc32)c(C(=O)OCC)c1C ZINC000252620590 569304330 /nfs/dbraw/zinc/30/43/30/569304330.db2.gz MHLADHDUYPPGEB-UHFFFAOYSA-N 0 0 412.467 3.822 50 30 HHEARN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl)OC ZINC000066088848 569314405 /nfs/dbraw/zinc/31/44/05/569314405.db2.gz QMIISFCCEMZLRL-GOSISDBHSA-N 0 0 401.846 3.537 50 30 HHEARN CCO/C(C)=N/n1c2nc3ccccc3nc2c2c1nc(C)n(C1CCCC1)c2=O ZINC000002255943 569326310 /nfs/dbraw/zinc/32/63/10/569326310.db2.gz NIDHHSFCUSRTSE-VULFUBBASA-N 0 0 404.474 3.936 50 30 HHEARN COc1cc(C=NN2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1 ZINC000001739816 569356745 /nfs/dbraw/zinc/35/67/45/569356745.db2.gz XILOWLXOFRBKKY-UHFFFAOYSA-N 0 0 402.498 3.825 50 30 HHEARN COc1ccccc1N1CCN(c2oc(COc3ccccc3C)nc2C#N)CC1 ZINC000027664631 569388717 /nfs/dbraw/zinc/38/87/17/569388717.db2.gz PMKUIGGUCYPIDF-UHFFFAOYSA-N 0 0 404.470 3.769 50 30 HHEARN CO/N=C/[C@H](c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N ZINC000008856988 569390596 /nfs/dbraw/zinc/39/05/96/569390596.db2.gz QCOWGRAZWNIBLM-MJGXDETHSA-N 0 0 417.796 3.773 50 30 HHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002388906 569392473 /nfs/dbraw/zinc/39/24/73/569392473.db2.gz JTTQKGCWAIMGOU-XIXVAHAYSA-N 0 0 404.449 3.716 50 30 HHEARN Cc1cc(C#N)ccc1NC1CCC(OC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)CC1 ZINC000225390885 569393461 /nfs/dbraw/zinc/39/34/61/569393461.db2.gz SVGCLGHEPJZEFV-HTWSVDAQSA-N 0 0 423.435 3.686 50 30 HHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCn3cccc3[C@@H]2C)c1C#N ZINC000012778648 569403400 /nfs/dbraw/zinc/40/34/00/569403400.db2.gz DKRPGUKZLCGPJS-IBGZPJMESA-N 0 0 401.514 3.842 50 30 HHEARN COc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1 ZINC000012997216 569406169 /nfs/dbraw/zinc/40/61/69/569406169.db2.gz SXMVFUHLSUWJCQ-UHFFFAOYSA-N 0 0 418.522 3.648 50 30 HHEARN COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OS(C)(=O)=O)cc1 ZINC000008733354 571109134 /nfs/dbraw/zinc/10/91/34/571109134.db2.gz FOXOGMOJRQFTER-UITAMQMPSA-N 0 0 411.273 3.692 50 30 HHEARN O=C1CS/C(=N/c2ccn(C34CC5CC(CC(C5)C3)C4)n2)N1C[C@@H]1CCCO1 ZINC000008782650 571119588 /nfs/dbraw/zinc/11/95/88/571119588.db2.gz LIDHBKYKWINGDR-AQCNRNSOSA-N 0 0 400.548 3.550 50 30 HHEARN COc1ccc(-c2nc(NCc3ccc(C[NH+]4CCCC4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040130015 571182140 /nfs/dbraw/zinc/18/21/40/571182140.db2.gz AMBAWPVBMWROMX-UHFFFAOYSA-N 0 0 415.497 3.937 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C ZINC000009128186 571226873 /nfs/dbraw/zinc/22/68/73/571226873.db2.gz YVAWRVMSEATGDZ-UHFFFAOYSA-N 0 0 424.526 3.942 50 30 HHEARN CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@](C)(C#N)C2CC2)ccc1Cl ZINC000009515533 571264856 /nfs/dbraw/zinc/26/48/56/571264856.db2.gz RBNMYVVURHJESD-HXUWFJFHSA-N 0 0 417.918 3.587 50 30 HHEARN CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1 ZINC000003200089 960477437 /nfs/dbraw/zinc/47/74/37/960477437.db2.gz AFODGNNZQDBLAZ-SDNWHVSQSA-N 0 0 410.297 3.889 50 30 HHEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2Cl)ccc1OCC#N ZINC000003282078 960481159 /nfs/dbraw/zinc/48/11/59/960481159.db2.gz VTTMLQRISXOBLP-VMPITWQZSA-N 0 0 414.845 3.755 50 30 HHEARN Cc1noc(C)c1CSCC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000004491016 960594915 /nfs/dbraw/zinc/59/49/15/960594915.db2.gz PBBSJOJNJUBTMY-KEBDBYFISA-N 0 0 414.527 3.948 50 30 HHEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2)CC1 ZINC000006052770 960824825 /nfs/dbraw/zinc/82/48/25/960824825.db2.gz NPMWKSPVHSNERQ-KRXBUXKQSA-N 0 0 413.495 3.732 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C\c1ccc(Br)o1 ZINC000006414241 960901365 /nfs/dbraw/zinc/90/13/65/960901365.db2.gz STHRNWVYFBOQPW-XQRVVYSFSA-N 0 0 409.623 3.762 50 30 HHEARN O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000007062625 961001394 /nfs/dbraw/zinc/00/13/94/961001394.db2.gz YIKLQAQEBGZXHO-LFYBBSHMSA-N 0 0 407.438 3.969 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(NC)c([N+](=O)[O-])c2)cc1 ZINC000007141218 961036105 /nfs/dbraw/zinc/03/61/05/961036105.db2.gz UOQCXJQRBPPHGT-NTUHNPAUSA-N 0 0 417.487 3.563 50 30 HHEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 ZINC000012570392 962294012 /nfs/dbraw/zinc/29/40/12/962294012.db2.gz VHHTVSRGABYSOM-QGZVFWFLSA-N 0 0 422.529 3.657 50 30 HHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2cccs2)n1N ZINC000104394157 969201667 /nfs/dbraw/zinc/20/16/67/969201667.db2.gz XZIQEOUDUPWROK-GZTJUZNOSA-N 0 0 411.556 3.693 50 30 HHEARN C=CCNC(=O)c1ccccc1NC=C1c2ccccc2C(=O)N(c2ccccn2)C1=O ZINC000105322396 969230890 /nfs/dbraw/zinc/23/08/90/969230890.db2.gz KWICUFHUULBVIS-SILNSSARSA-N 0 0 424.460 3.637 50 30 HHEARN O=S(=O)(NN=Cc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 ZINC000254297020 970569753 /nfs/dbraw/zinc/56/97/53/970569753.db2.gz ZXEXFJNKPGXJPM-UHFFFAOYSA-N 0 0 407.211 3.780 50 30 HHEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2ccc(OC(F)F)cc2OC(F)F)c1 ZINC000254289383 970569899 /nfs/dbraw/zinc/56/98/99/970569899.db2.gz GAYUQVKCWSJCII-UHFFFAOYSA-N 0 0 420.384 3.819 50 30 HHEARN CC(=NOCC(=O)Nc1nc2cc(F)c(F)cc2s1)c1ccc2c(c1)OCO2 ZINC000254618219 970575043 /nfs/dbraw/zinc/57/50/43/970575043.db2.gz HVCLFLNMIZRNAU-UHFFFAOYSA-N 0 0 405.382 3.683 50 30 HHEARN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccccn1 ZINC000254702389 970576700 /nfs/dbraw/zinc/57/67/00/970576700.db2.gz MHGSJPBZOMXVPC-UHFFFAOYSA-N 0 0 411.443 3.627 50 30 HHEARN COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccccc1Cl ZINC000254765143 970579086 /nfs/dbraw/zinc/57/90/86/970579086.db2.gz IVQYTAXIJOJION-KRWDZBQOSA-N 0 0 417.918 3.947 50 30 HHEARN C[C@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc32)C(=Nc2ccc(Cl)cc2)S1 ZINC000254767066 970579359 /nfs/dbraw/zinc/57/93/59/970579359.db2.gz SOMLGWMRAQGYHF-LBPRGKRZSA-N 0 0 412.902 3.852 50 30 HHEARN Cc1nn(Cc2ccccc2)c(Cl)c1C=NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000254856247 970581491 /nfs/dbraw/zinc/58/14/91/970581491.db2.gz VQNPDBRZJVRXIL-UHFFFAOYSA-N 0 0 413.909 3.728 50 30 HHEARN CC[C@@H]1CSC(=Nc2ccc(C)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254844949 970581643 /nfs/dbraw/zinc/58/16/43/970581643.db2.gz RLYBCDBHAXFNMC-MRXNPFEDSA-N 0 0 406.511 3.897 50 30 HHEARN COc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)c1 ZINC000009663966 132342165 /nfs/dbraw/zinc/34/21/65/132342165.db2.gz MWZLITVTPNDAQH-UHFFFAOYSA-N 0 0 419.462 3.902 50 30 HHEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(C)o2)c1 ZINC000017090266 518451612 /nfs/dbraw/zinc/45/16/12/518451612.db2.gz NGSYBFFWQQIXAN-UCQKPKSFSA-N 0 0 415.446 3.682 50 30 HHEARN C=C(Cl)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000025051124 518650793 /nfs/dbraw/zinc/65/07/93/518650793.db2.gz GVKSTAQHRRJEQO-UHFFFAOYSA-N 0 0 403.287 3.731 50 30 HHEARN C=CCN(C(=O)c1ccc(F)cc1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003703 518739207 /nfs/dbraw/zinc/73/92/07/518739207.db2.gz UHBOUBGCQUJCKT-OAHLLOKOSA-N 0 0 400.450 3.847 50 30 HHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1cccc(F)c1 ZINC000036018796 518760888 /nfs/dbraw/zinc/76/08/88/518760888.db2.gz PKXXGBGPZDGMSH-UHFFFAOYSA-N 0 0 400.450 3.562 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000030494826 518782801 /nfs/dbraw/zinc/78/28/01/518782801.db2.gz MHIYKOVYLRLIIQ-UHFFFAOYSA-N 0 0 402.881 3.695 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1nnc(CC)s1 ZINC000016662181 518827121 /nfs/dbraw/zinc/82/71/21/518827121.db2.gz KWZNMYIOBQPOCD-FGVJJGLWSA-N 0 0 401.473 3.799 50 30 HHEARN C=CCN1C(=S)N[C@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354475 518853445 /nfs/dbraw/zinc/85/34/45/518853445.db2.gz YKHDMSZELXOUCL-KRWDZBQOSA-N 0 0 404.442 3.591 50 30 HHEARN C=CCNC(=O)NC1CCN(c2ccccc2C(=O)N[C@H](C)c2ccccc2)CC1 ZINC000037526349 518908879 /nfs/dbraw/zinc/90/88/79/518908879.db2.gz ZPXHMDOJUHEQIM-GOSISDBHSA-N 0 0 406.530 3.632 50 30 HHEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)C1 ZINC000065315557 518929012 /nfs/dbraw/zinc/92/90/12/518929012.db2.gz BTBUJISPUMSUAG-KRWDZBQOSA-N 0 0 424.476 3.624 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000022611946 518972621 /nfs/dbraw/zinc/97/26/21/518972621.db2.gz WRWLWXWPUJIZLO-GOSISDBHSA-N 0 0 403.862 3.751 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102866363 519041121 /nfs/dbraw/zinc/04/11/21/519041121.db2.gz LJIMUWFYGPQLEN-JBCNATCCSA-N 0 0 407.466 3.628 50 30 HHEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c21 ZINC000020736216 519074714 /nfs/dbraw/zinc/07/47/14/519074714.db2.gz BSNDMGKGEDCQMQ-CQSZACIVSA-N 0 0 401.430 3.535 50 30 HHEARN C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S ZINC000015218303 519148433 /nfs/dbraw/zinc/14/84/33/519148433.db2.gz ATZDCMHHZHHVHZ-JGGQBBKZSA-N 0 0 412.298 3.829 50 30 HHEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1SCCN1CCOC1=O ZINC000031741537 519162527 /nfs/dbraw/zinc/16/25/27/519162527.db2.gz HRTHMYRTDGBPMG-UHFFFAOYSA-N 0 0 413.524 3.855 50 30 HHEARN C=CCn1c(C(=O)N[C@H](C)c2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561454 519167791 /nfs/dbraw/zinc/16/77/91/519167791.db2.gz ZEKZHLLWSNBLCD-MRXNPFEDSA-N 0 0 411.527 3.569 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccoc1C ZINC000006910869 519214240 /nfs/dbraw/zinc/21/42/40/519214240.db2.gz LBQDSAZSJYBBAK-UHFFFAOYSA-N 0 0 413.459 3.980 50 30 HHEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@](CO)(CCc3ccccc3)C2)c1 ZINC000012442748 519332803 /nfs/dbraw/zinc/33/28/03/519332803.db2.gz UCPZBDLKNWVMCG-SANMLTNESA-N 0 0 405.538 3.657 50 30 HHEARN CC(=O)C1=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S(=O)(=O)N1C(C)C ZINC000020894033 519370140 /nfs/dbraw/zinc/37/01/40/519370140.db2.gz PNJIVKLSLDJTHD-UHFFFAOYSA-N 0 0 419.886 3.867 50 30 HHEARN CC(C)Cc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000032575640 519440530 /nfs/dbraw/zinc/44/05/30/519440530.db2.gz JNTWMGXWAYCADU-QRVIBDJDSA-N 0 0 400.479 3.727 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1 ZINC000007790230 519807628 /nfs/dbraw/zinc/80/76/28/519807628.db2.gz TWXBZHQARRKBBI-OAQYLSRUSA-N 0 0 408.531 3.908 50 30 HHEARN CC(C)c1ccc(-n2cnnc2SCC(=O)N[C@H](C#N)Cc2ccccc2)cc1 ZINC000058162973 519834135 /nfs/dbraw/zinc/83/41/35/519834135.db2.gz KSFZBZSBJABFPX-IBGZPJMESA-N 0 0 405.527 3.734 50 30 HHEARN CC1(C)CC(=O)C(=CNc2ccc(NC=C3C(=O)CC(C)(C)CC3=O)c(O)c2)C(=O)C1 ZINC000103118727 520252878 /nfs/dbraw/zinc/25/28/78/520252878.db2.gz YRAVRIRTVYJQMT-UHFFFAOYSA-N 0 0 424.497 3.900 50 30 HHEARN CCOC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnnn1-c1ccc(C)cc1 ZINC000001833759 520395466 /nfs/dbraw/zinc/39/54/66/520395466.db2.gz VEOOCUQEWHQPGM-PGMHBOJBSA-N 0 0 416.894 3.705 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000027533253 520530626 /nfs/dbraw/zinc/53/06/26/520530626.db2.gz YSOBLRBOCVEAFD-DYESRHJHSA-N 0 0 419.477 3.943 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000027533259 520531400 /nfs/dbraw/zinc/53/14/00/520531400.db2.gz YSOBLRBOCVEAFD-LAUBAEHRSA-N 0 0 419.477 3.943 50 30 HHEARN CC1(C)Cc2c(C#N)c(OCC(=O)NC3CCCCC3)nc(-c3ccco3)c2CO1 ZINC000032100949 520574401 /nfs/dbraw/zinc/57/44/01/520574401.db2.gz XANFPLDWIVLANM-UHFFFAOYSA-N 0 0 409.486 3.892 50 30 HHEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2CC(C)C)c1 ZINC000022675938 520816454 /nfs/dbraw/zinc/81/64/54/520816454.db2.gz LWBURSRHRDTAKZ-UHFFFAOYSA-N 0 0 421.592 3.637 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102510615 520842368 /nfs/dbraw/zinc/84/23/68/520842368.db2.gz WILPJHOPGGQEPX-LFVOPCPISA-N 0 0 415.873 3.807 50 30 HHEARN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)c3ccccc3Cl)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000006950409 520850041 /nfs/dbraw/zinc/85/00/41/520850041.db2.gz NETASXRBGMXMDT-DJKGFLTMSA-N 0 0 400.858 3.909 50 30 biogenic HHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCc1c(C)nn(C)c1C ZINC000032972581 521514502 /nfs/dbraw/zinc/51/45/02/521514502.db2.gz ADZPHGYOGNTQMM-UHFFFAOYSA-N 0 0 423.492 3.973 50 30 HHEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2)c(C)n1 ZINC000032972752 521650763 /nfs/dbraw/zinc/65/07/63/521650763.db2.gz CZMDBMYOSCNICU-UHFFFAOYSA-N 0 0 419.485 3.728 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000001117822 522250825 /nfs/dbraw/zinc/25/08/25/522250825.db2.gz QCOQSMIZCWYEQK-CTNGQTDRSA-N 0 0 424.472 3.649 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1 ZINC000102889967 523275240 /nfs/dbraw/zinc/27/52/40/523275240.db2.gz REROTBFMDJDDJW-MRJHHRETSA-N 0 0 424.497 3.575 50 30 HHEARN COc1ccc(-c2noc(CCCC(=O)ONC(=N)c3ccc(Cl)cc3)n2)cc1 ZINC000041156125 523285062 /nfs/dbraw/zinc/28/50/62/523285062.db2.gz UANGXGOJBHLDIP-UHFFFAOYSA-N 0 0 414.849 3.585 50 30 HHEARN CCn1cc(CN2C(=O)CS/C2=N\c2c(C)nn(Cc3ccccc3C)c2C)cn1 ZINC000017093239 523368826 /nfs/dbraw/zinc/36/88/26/523368826.db2.gz SDJUCHQGRWBIRQ-GYHWCHFESA-N 0 0 422.558 3.836 50 30 HHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1 ZINC000033728124 523441755 /nfs/dbraw/zinc/44/17/55/523441755.db2.gz OXHQWKDAUFNWNW-SSKYUAFRSA-N 0 0 401.463 3.697 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Br)c1 ZINC000018081054 523791444 /nfs/dbraw/zinc/79/14/44/523791444.db2.gz KDOBGZFBBIMSTR-INIZCTEOSA-N 0 0 420.259 3.575 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccccc1F)NCc1c(C)nn(C)c1C ZINC000032972428 523817772 /nfs/dbraw/zinc/81/77/72/523817772.db2.gz LHMLSHALEOKAKY-UHFFFAOYSA-N 0 0 423.492 3.891 50 30 HHEARN COc1ccc(CNC(C)=O)cc1S(=O)(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000328594101 523865010 /nfs/dbraw/zinc/86/50/10/523865010.db2.gz PRLJUMYNWATZGT-UHFFFAOYSA-N 0 0 417.487 3.747 50 30 HHEARN COc1ccc(CN(C)C(=O)CSc2nc3ccccc3n2CCC#N)cc1OC ZINC000012582070 523995662 /nfs/dbraw/zinc/99/56/62/523995662.db2.gz ZXUHXECKEAQVAJ-UHFFFAOYSA-N 0 0 424.526 3.718 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000032911130 524034488 /nfs/dbraw/zinc/03/44/88/524034488.db2.gz DYASYEPWVZFXSG-JAIQZWGSSA-N 0 0 422.506 3.768 50 30 HHEARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000020767348 524328900 /nfs/dbraw/zinc/32/89/00/524328900.db2.gz GFINWPMOISKWCE-UHFFFAOYSA-N 0 0 416.909 3.842 50 30 HHEARN COc1ccc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccccc4)nn32)c1 ZINC000000950976 524910458 /nfs/dbraw/zinc/91/04/58/524910458.db2.gz NGGOVNZCZMIVPT-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN Cc1ccccc1-c1nnc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)s1 ZINC000021704492 525014575 /nfs/dbraw/zinc/01/45/75/525014575.db2.gz HLQIXPFTCDLFNB-UHFFFAOYSA-N 0 0 421.526 3.560 50 30 HHEARN Cc1ccc(S(=O)(=O)NC(=CNNc2ccccc2)N=Nc2ccccc2)cc1 ZINC000027026362 525481276 /nfs/dbraw/zinc/48/12/76/525481276.db2.gz FVEYSMBGLXHSMM-CJLVFECKSA-N 0 0 407.499 3.797 50 30 HHEARN Cc1ccc(/N=C2/S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl ZINC000001123174 525969696 /nfs/dbraw/zinc/96/96/96/525969696.db2.gz VZISYFZBEWZVPQ-JQBIEYAESA-N 0 0 415.946 3.959 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000108521006 526502500 /nfs/dbraw/zinc/50/25/00/526502500.db2.gz UCTSFUMCGKDVKP-NMOFPLQQSA-N 0 0 409.445 3.526 50 30 HHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC[C@@H]1CCCO1 ZINC000020503262 526827758 /nfs/dbraw/zinc/82/77/58/526827758.db2.gz DMCMPFBORDYPBA-FYSMJZIKSA-N 0 0 421.497 3.555 50 30 HHEARN Cc1nc2cc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc2n1-c1ccccc1 ZINC000010992661 527118726 /nfs/dbraw/zinc/11/87/26/527118726.db2.gz UJGVLNJZGOLJAG-UPCLLVRISA-N 0 0 418.497 3.934 50 30 HHEARN Cc1nc2cc(F)ccc2cc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000028978062 527121219 /nfs/dbraw/zinc/12/12/19/527121219.db2.gz XYCGAHRKOKYSGW-JOCHJYFZSA-N 0 0 406.436 3.844 50 30 HHEARN Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200647 527562688 /nfs/dbraw/zinc/56/26/88/527562688.db2.gz RCSAHTKOJACGDR-APPDUMDISA-N 0 0 415.375 3.888 50 30 HHEARN O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1cccc(F)c1 ZINC000020801657 527587906 /nfs/dbraw/zinc/58/79/06/527587906.db2.gz CNSQOXTUENVVFU-UHFFFAOYSA-N 0 0 404.873 3.973 50 30 HHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccccc1C ZINC000032972278 527629336 /nfs/dbraw/zinc/62/93/36/527629336.db2.gz WVALHQCWDJXRFQ-UHFFFAOYSA-N 0 0 418.545 3.809 50 30 HHEARN O=C(C#Cc1ccccc1)N1CCC[C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CC2)C1 ZINC000012315640 527663643 /nfs/dbraw/zinc/66/36/43/527663643.db2.gz MBQICJRYKPXXGB-FQEVSTJZSA-N 0 0 420.940 3.778 50 30 HHEARN COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1 ZINC000034864623 536694942 /nfs/dbraw/zinc/69/49/42/536694942.db2.gz JVPFFVWAZSQDRD-UHFFFAOYSA-N 0 0 424.570 3.658 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000000626373 557022811 /nfs/dbraw/zinc/02/28/11/557022811.db2.gz AVMOBTCBWULNOV-GOSISDBHSA-N 0 0 420.303 3.989 50 30 HHEARN COc1cc(/C=N/c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)ccc1O ZINC000000675439 557052012 /nfs/dbraw/zinc/05/20/12/557052012.db2.gz DXRMIQZENUYWHY-HZHRSRAPSA-N 0 0 410.495 3.972 50 30 HHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1 ZINC000000710445 557066154 /nfs/dbraw/zinc/06/61/54/557066154.db2.gz WKBYBGLRPPMGEJ-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN O=C1C[C@@H](SC(=NCCCO)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1 ZINC000002095370 557313189 /nfs/dbraw/zinc/31/31/89/557313189.db2.gz QEWPCIQPGOZBED-QGZVFWFLSA-N 0 0 417.918 3.556 50 30 HHEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2)n1 ZINC000002356525 557339785 /nfs/dbraw/zinc/33/97/85/557339785.db2.gz MQRIXHVXXAAOLM-UHFFFAOYSA-N 0 0 412.497 3.825 50 30 HHEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=CC(Br)=Cc1ccccc1 ZINC000002604566 557359471 /nfs/dbraw/zinc/35/94/71/557359471.db2.gz DPWKNGZKENQCEY-ICTHRGNNSA-N 0 0 415.320 3.716 50 30 HHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 ZINC000002775511 557385202 /nfs/dbraw/zinc/38/52/02/557385202.db2.gz GOFSVBPCVQNJBW-OAQYLSRUSA-N 0 0 413.514 3.966 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002925711 557427509 /nfs/dbraw/zinc/42/75/09/557427509.db2.gz LYSOIDAIHOGYHN-FQEVSTJZSA-N 0 0 415.511 3.680 50 30 HHEARN O=S(=O)(N=C(NCCc1ccccn1)Nc1cccc(Cl)c1)c1ccccc1 ZINC000003086634 557445477 /nfs/dbraw/zinc/44/54/77/557445477.db2.gz PENYBKVZVOQXAN-UHFFFAOYSA-N 0 0 414.918 3.724 50 30 HHEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2C)cc1OC ZINC000004181577 557525607 /nfs/dbraw/zinc/52/56/07/557525607.db2.gz XXBFVLBXBNSKTE-SSDVNMTOSA-N 0 0 419.445 3.836 50 30 HHEARN Cc1ccc(S(=O)(=O)OC2CCC(NC(=O)OCc3ccccc3)CC2)cc1 ZINC000004203913 557528624 /nfs/dbraw/zinc/52/86/24/557528624.db2.gz CMYNAYOIFBSOQQ-UHFFFAOYSA-N 0 0 403.500 3.938 50 30 HHEARN COc1cccc(N(C(C)=O)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 ZINC000004281646 557535772 /nfs/dbraw/zinc/53/57/72/557535772.db2.gz SKNISOGASNEFTH-UHFFFAOYSA-N 0 0 404.466 3.825 50 30 HHEARN COc1cccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1 ZINC000004599252 557570972 /nfs/dbraw/zinc/57/09/72/557570972.db2.gz HRXANZMMHZYOBH-BWORXHKJSA-N 0 0 403.891 3.939 50 30 HHEARN N=C(Cc1cccs1)NOC(=O)COc1ccc(Br)cc1Cl ZINC000004755458 557593576 /nfs/dbraw/zinc/59/35/76/557593576.db2.gz CXOYNJBPBLETAR-UHFFFAOYSA-N 0 0 403.685 3.601 50 30 HHEARN CSc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000004982422 557620439 /nfs/dbraw/zinc/62/04/39/557620439.db2.gz JKHURBNWWLZFHY-PXLXIMEGSA-N 0 0 421.530 3.620 50 30 HHEARN COc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000005062230 557632958 /nfs/dbraw/zinc/63/29/58/557632958.db2.gz GMODKEHPDRIRNK-QGZVFWFLSA-N 0 0 402.244 3.947 50 30 HHEARN COC(=O)C(=O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)c1ccccc1 ZINC000005091921 557634810 /nfs/dbraw/zinc/63/48/10/557634810.db2.gz PXEAOWXHVUSAAR-LGMDPLHJSA-N 0 0 405.362 3.863 50 30 HHEARN CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)cc2OC)c1 ZINC000005408627 557651683 /nfs/dbraw/zinc/65/16/83/557651683.db2.gz BXJKXOPMEIGXCO-CIAFOILYSA-N 0 0 414.487 3.914 50 30 HHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000006142419 557690446 /nfs/dbraw/zinc/69/04/46/557690446.db2.gz HOHXSXNINKFBBK-KZKMUKRCSA-N 0 0 420.460 3.936 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000006407313 557701596 /nfs/dbraw/zinc/70/15/96/557701596.db2.gz KVNIYTZHGOYWQT-NRFANRHFSA-N 0 0 409.482 3.927 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000006460174 557703597 /nfs/dbraw/zinc/70/35/97/557703597.db2.gz IDQBXJNYKVVBBH-LJQANCHMSA-N 0 0 423.446 3.891 50 30 HHEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002395526 557706139 /nfs/dbraw/zinc/70/61/39/557706139.db2.gz IDMIDBFHWOJXJR-VULFUBBASA-N 0 0 407.437 3.696 50 30 HHEARN Cc1nn(C)cc1C(=O)C1C(C(F)(F)F)=Nc2ncnn2[C@H]1c1ccc(Cl)cc1 ZINC000002731630 557754522 /nfs/dbraw/zinc/75/45/22/557754522.db2.gz KMPHSWIXNNAQBQ-AWEZNQCLSA-N 0 0 422.798 3.688 50 30 HHEARN CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc1C ZINC000002761174 557755392 /nfs/dbraw/zinc/75/53/92/557755392.db2.gz KGPPLZSBGGJYBD-UHFFFAOYSA-N 0 0 414.274 3.738 50 30 HHEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 ZINC000008426375 557787878 /nfs/dbraw/zinc/78/78/78/557787878.db2.gz NMINESFVVLRGFR-UHFFFAOYSA-N 0 0 400.548 3.843 50 30 HHEARN CCCCCCCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000008426071 557787905 /nfs/dbraw/zinc/78/79/05/557787905.db2.gz SWSWRUMWCVCUJM-UHFFFAOYSA-N 0 0 404.898 3.850 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009109036 557823961 /nfs/dbraw/zinc/82/39/61/557823961.db2.gz QTAFGVGGQLWZNC-FQEVSTJZSA-N 0 0 405.450 3.835 50 30 HHEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(F)cc2)NC2Cc3ccccc3C2)n1 ZINC000009482598 557844055 /nfs/dbraw/zinc/84/40/55/557844055.db2.gz TXRQBIWFMRECMO-UHFFFAOYSA-N 0 0 403.461 3.598 50 30 HHEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2csc3ccccc23)CC1 ZINC000022912848 557857669 /nfs/dbraw/zinc/85/76/69/557857669.db2.gz IBYYCHZFNVQXSD-QGZVFWFLSA-N 0 0 404.539 3.918 50 30 HHEARN COc1ccc(Br)cc1/C=N\N1CCN(Cc2ccc(C)cc2)CC1 ZINC000019773315 558280616 /nfs/dbraw/zinc/28/06/16/558280616.db2.gz RKZJFUXKNHEQMN-HMAPJEAMSA-N 0 0 402.336 3.918 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC#N)c(Cl)c1 ZINC000019898366 558304349 /nfs/dbraw/zinc/30/43/49/558304349.db2.gz RSXCRWLTEHTSBP-LJQANCHMSA-N 0 0 420.852 3.984 50 30 HHEARN COc1ccc(/C=C2/S/C(=N\N=C\c3ccccc3Cl)NC2=O)c(OC)c1 ZINC000020071770 558330813 /nfs/dbraw/zinc/33/08/13/558330813.db2.gz UJKATDQZKDKXCY-VTMPDEIZSA-N 0 0 401.875 3.951 50 30 HHEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000012343277 558386332 /nfs/dbraw/zinc/38/63/32/558386332.db2.gz OPVOXQMXDVMXLQ-LPYMAVHISA-N 0 0 417.874 3.888 50 30 HHEARN N#CCCn1c2ccccc2nc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000012628124 558440485 /nfs/dbraw/zinc/44/04/85/558440485.db2.gz ABYIYWPDUDSZKS-HXUWFJFHSA-N 0 0 406.511 3.642 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1 ZINC000012970035 558488549 /nfs/dbraw/zinc/48/85/49/558488549.db2.gz XXEWWRWOYLZLNV-IBGZPJMESA-N 0 0 401.422 3.658 50 30 HHEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Cl)cc1 ZINC000013551574 558539161 /nfs/dbraw/zinc/53/91/61/558539161.db2.gz ZBPORWRQUVBCLE-PZLKWIMZSA-N 0 0 418.881 3.820 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843674 558597354 /nfs/dbraw/zinc/59/73/54/558597354.db2.gz VVAFHFALZUQBCW-PTPABZONSA-N 0 0 414.508 3.542 50 30 HHEARN CC1=C2C(=NC3=C(C(=O)CCC3)[C@@H]2c2ccc(C#N)cc2)N(c2nc(C)cc(C)n2)N1 ZINC000014077516 558618114 /nfs/dbraw/zinc/61/81/14/558618114.db2.gz FOHCZVZTAWMQAP-OAQYLSRUSA-N 0 0 410.481 3.767 50 30 HHEARN C#CCOc1ccccc1CN(C)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000072274856 558700863 /nfs/dbraw/zinc/70/08/63/558700863.db2.gz GZUOTJWQAQNYPV-HXUWFJFHSA-N 0 0 420.488 3.520 50 30 HHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(C#N)c1C ZINC000004570306 558735311 /nfs/dbraw/zinc/73/53/11/558735311.db2.gz FQGCJZUFGCMONN-CYBMUJFWSA-N 0 0 417.556 3.910 50 30 HHEARN COc1ccc2c(c1)OCC/C2=N\OC(=O)c1ccccc1I ZINC000015745790 558751442 /nfs/dbraw/zinc/75/14/42/558751442.db2.gz GJXUMXDGKLBMIG-XDJHFCHBSA-N 0 0 423.206 3.643 50 30 HHEARN N#CC1(C#N)[C@@H]2C=Cc3ncccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000016037414 558769774 /nfs/dbraw/zinc/76/97/74/558769774.db2.gz KJMPHWXVLNAGOD-ZRBLBEILSA-N 0 0 403.445 3.761 50 30 HHEARN CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(N(CC)CC)cc2O)cc1 ZINC000017082729 558814955 /nfs/dbraw/zinc/81/49/55/558814955.db2.gz VBHXXAAUONAYSL-JWGURIENSA-N 0 0 403.548 3.893 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000017092994 558821425 /nfs/dbraw/zinc/82/14/25/558821425.db2.gz FPSVFQFHJWDZKO-KDOFPFPSSA-N 0 0 422.437 3.616 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1 ZINC000017160090 558824378 /nfs/dbraw/zinc/82/43/78/558824378.db2.gz FPQMJVZCLBWXDE-LJQANCHMSA-N 0 0 423.494 3.622 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1 ZINC000017179798 558824964 /nfs/dbraw/zinc/82/49/64/558824964.db2.gz AOMMKZXXKYMKTP-IBGZPJMESA-N 0 0 407.495 3.922 50 30 HHEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)c1OC ZINC000013693436 558856343 /nfs/dbraw/zinc/85/63/43/558856343.db2.gz RUZVDSROWRBMLM-SJJOQSKNSA-N 0 0 423.465 3.651 50 30 HHEARN CCCN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C\c2ccc3c(c2)OCO3)C1 ZINC000019502583 558900107 /nfs/dbraw/zinc/90/01/07/558900107.db2.gz BDHNDBUMWWYHMO-NCEWWTOFSA-N 0 0 405.450 3.906 50 30 HHEARN COc1ccccc1NC(=O)c1c(C)nc2c(c1-c1ccco1)[C@@H](N)[C@H](C#N)S2 ZINC000096602446 558981591 /nfs/dbraw/zinc/98/15/91/558981591.db2.gz MDSGIEHRVSWLMW-KXBFYZLASA-N 0 0 406.467 3.909 50 30 HHEARN N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccc(F)cc2Br)CC1 ZINC000096689439 558984144 /nfs/dbraw/zinc/98/41/44/558984144.db2.gz WLWMJBLFAXSGTB-UHFFFAOYSA-N 0 0 405.271 3.647 50 30 HHEARN Cc1c(/N=C/c2ccc(OCC3=CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000004729285 558985902 /nfs/dbraw/zinc/98/59/02/558985902.db2.gz YAZICHLAZYARNB-PCLIKHOPSA-N 0 0 403.482 3.961 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000004735933 559035136 /nfs/dbraw/zinc/03/51/36/559035136.db2.gz HDRWDWUWMNTQAU-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(C)cc1 ZINC000004736455 559035822 /nfs/dbraw/zinc/03/58/22/559035822.db2.gz JYTHHKIOGGMHRK-GFCCVEGCSA-N 0 0 400.533 3.719 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nccs1 ZINC000004814624 559077340 /nfs/dbraw/zinc/07/73/40/559077340.db2.gz BLFMOAQAVLLGGI-CYBMUJFWSA-N 0 0 401.517 3.619 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000100492859 559135713 /nfs/dbraw/zinc/13/57/13/559135713.db2.gz LQQKUWFGOZVZRK-NRFANRHFSA-N 0 0 412.530 3.546 50 30 HHEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)C3CC3)CC2)cc1 ZINC000014083741 559149279 /nfs/dbraw/zinc/14/92/79/559149279.db2.gz GETCJGGYAUJOPF-UHFFFAOYSA-N 0 0 405.523 3.545 50 30 HHEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(CS(C)(=O)=O)cc1 ZINC000103026514 559154255 /nfs/dbraw/zinc/15/42/55/559154255.db2.gz OZSZXBSDWUXCPB-XDOYNYLZSA-N 0 0 416.568 3.755 50 30 HHEARN C=CCOc1ccc(/C=C2\C(=O)N=C3SN=C(SCC)N3C2=N)cc1OC ZINC000004825868 559154514 /nfs/dbraw/zinc/15/45/14/559154514.db2.gz DSKYGCQJNOZDER-DTPIYVASSA-N 0 0 402.501 3.590 50 30 HHEARN CCOc1ccc(CC(=O)C2=C(N3CCOCC3)CC(C)(C)CC2=O)cc1OCC ZINC000100162355 559167371 /nfs/dbraw/zinc/16/73/71/559167371.db2.gz AIGZCAKCCCZISE-UHFFFAOYSA-N 0 0 415.530 3.571 50 30 HHEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000004901717 559199860 /nfs/dbraw/zinc/19/98/60/559199860.db2.gz RCTODFURDRUVLG-PQMZGLAVSA-N 0 0 413.499 3.566 50 30 HHEARN C[C@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C[C@H](C)O1 ZINC000004918162 559204522 /nfs/dbraw/zinc/20/45/22/559204522.db2.gz ZJORNFSJPJWOKN-HOTGVXAUSA-N 0 0 410.495 3.502 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccncc1 ZINC000004937603 559211071 /nfs/dbraw/zinc/21/10/71/559211071.db2.gz KBHJMCQQRMIQJU-UHFFFAOYSA-N 0 0 401.879 3.616 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1 ZINC000005025343 559230130 /nfs/dbraw/zinc/23/01/30/559230130.db2.gz HJECZIZLOJKVJV-ZHALLVOQSA-N 0 0 416.481 3.594 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1 ZINC000100587645 559236595 /nfs/dbraw/zinc/23/65/95/559236595.db2.gz NKNHTJQLDSYCIU-IBGZPJMESA-N 0 0 409.511 3.975 50 30 HHEARN CCCCCCCCCCCC(=O)O[C@H](CN1CCCC1=O)CN1CCOCC1 ZINC000100672924 559252169 /nfs/dbraw/zinc/25/21/69/559252169.db2.gz LZAQLGJRTUKQOQ-NRFANRHFSA-N 0 0 410.599 3.774 50 30 HHEARN CCC/C(Cl)=N\OC(=O)N(C)c1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1 ZINC000100680508 559255389 /nfs/dbraw/zinc/25/53/89/559255389.db2.gz XZUCFJYKJYAWJY-VRCTWVPOSA-N 0 0 410.776 3.535 50 30 HHEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O ZINC000005156951 559261612 /nfs/dbraw/zinc/26/16/12/559261612.db2.gz LVEIEJFYLXHREB-NDENLUEZSA-N 0 0 403.390 3.934 50 30 HHEARN Cc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1C ZINC000005209446 560538828 /nfs/dbraw/zinc/53/88/28/560538828.db2.gz ZUVOIKHHNQGGKO-UHFFFAOYSA-N 0 0 409.490 3.969 50 30 HHEARN CCCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000005223765 560545570 /nfs/dbraw/zinc/54/55/70/560545570.db2.gz YPJUDRXINIJJBB-UHFFFAOYSA-N 0 0 415.475 3.603 50 30 HHEARN CCCC(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000005274252 560561313 /nfs/dbraw/zinc/56/13/13/560561313.db2.gz RIHBRTHALPMJHA-UHFFFAOYSA-N 0 0 408.506 3.510 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000005323274 560568758 /nfs/dbraw/zinc/56/87/58/560568758.db2.gz WKTFTNJUFSZQPZ-OYHNWAKOSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000005323276 560568826 /nfs/dbraw/zinc/56/88/26/560568826.db2.gz WKTFTNJUFSZQPZ-NYHFZMIOSA-N 0 0 402.454 3.711 50 30 HHEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)c1ccc(Br)cc1 ZINC000005354624 560569439 /nfs/dbraw/zinc/56/94/39/560569439.db2.gz VSPLXQXLKWDLHH-ATVHPVEESA-N 0 0 400.272 3.980 50 30 HHEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@@H]1c1ccco1 ZINC000005347501 560570631 /nfs/dbraw/zinc/57/06/31/560570631.db2.gz OOQAIIKLGGKQJE-LJQANCHMSA-N 0 0 402.410 3.684 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)c1 ZINC000005408600 560583653 /nfs/dbraw/zinc/58/36/53/560583653.db2.gz FZTGHKGYXKNMOX-FQEVSTJZSA-N 0 0 404.422 3.852 50 30 HHEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005447023 560588955 /nfs/dbraw/zinc/58/89/55/560588955.db2.gz HCTFNLOJTXUFKE-LKKXKRCMSA-N 0 0 407.467 3.871 50 30 HHEARN CCc1c(C)nc(S[C@@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2=O)c(C#N)c1C ZINC000136515926 560595418 /nfs/dbraw/zinc/59/54/18/560595418.db2.gz QNHPQTPXAVYFKL-LJQANCHMSA-N 0 0 422.510 3.515 50 30 HHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195860 560782475 /nfs/dbraw/zinc/78/24/75/560782475.db2.gz ZQBCYWPEUZOWSD-GOSISDBHSA-N 0 0 402.410 3.638 50 30 HHEARN Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200649 560783108 /nfs/dbraw/zinc/78/31/08/560783108.db2.gz RCSAHTKOJACGDR-GTNSWQLSSA-N 0 0 415.375 3.888 50 30 HHEARN O=C1c2ccccc2C2=C1[C@@H](c1c(Cl)cccc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201136 560783232 /nfs/dbraw/zinc/78/32/32/560783232.db2.gz GIFYMSSQVNGXEC-CYBMUJFWSA-N 0 0 412.232 3.535 50 30 HHEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000101196086 560789184 /nfs/dbraw/zinc/78/91/84/560789184.db2.gz ZFOQTPPUNPWYRD-ZRBLBEILSA-N 0 0 409.445 3.605 50 30 HHEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C2CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102666043 560819380 /nfs/dbraw/zinc/81/93/80/560819380.db2.gz WHNVCGGPGNULAM-VSKRKVRLSA-N 0 0 410.433 3.975 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccs1 ZINC000102692907 560819956 /nfs/dbraw/zinc/81/99/56/560819956.db2.gz KGRAESWUOUYUQI-WOOAAIBNSA-N 0 0 415.511 3.912 50 30 HHEARN CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102697958 560820105 /nfs/dbraw/zinc/82/01/05/560820105.db2.gz OZBZYUSXKYSCHK-WOOAAIBNSA-N 0 0 419.412 3.641 50 30 HHEARN Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 ZINC000102758962 560826011 /nfs/dbraw/zinc/82/60/11/560826011.db2.gz FGUGHJWIDXEWAP-XPWALMASSA-N 0 0 409.445 3.918 50 30 HHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102803517 560826615 /nfs/dbraw/zinc/82/66/15/560826615.db2.gz WABHVNLQPUJHOD-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102873607 560830293 /nfs/dbraw/zinc/83/02/93/560830293.db2.gz KNPPKYBYMYYRGQ-HOGKFDNTSA-N 0 0 422.525 3.767 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000104102047 560848132 /nfs/dbraw/zinc/84/81/32/560848132.db2.gz IUEDMWYPXYYCJD-UYTDBDHRSA-N 0 0 402.244 3.509 50 30 HHEARN CCOc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2ccccc2NC3=NCCOC)cc1 ZINC000097161298 560849952 /nfs/dbraw/zinc/84/99/52/560849952.db2.gz PZKGXKNINKJHTN-DEOSSOPVSA-N 0 0 422.529 3.643 50 30 HHEARN C=CCNC(=O)CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S ZINC000003177856 560886647 /nfs/dbraw/zinc/88/66/47/560886647.db2.gz NDERAJCBVLJMRO-KAMYIIQDSA-N 0 0 412.483 3.572 50 30 HHEARN CCOc1cc(C(=O)OC)cc(NC=CC(=O)c2ccc3c(c2)OCO3)c1OCC ZINC000044842574 560897588 /nfs/dbraw/zinc/89/75/88/560897588.db2.gz WAXATVOYHTXQSB-CMDGGOBGSA-N 0 0 413.426 3.808 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004718087 568419359 /nfs/dbraw/zinc/41/93/59/568419359.db2.gz ZDXCZXCZJTWWRN-MDOVXXIYSA-N 0 0 413.470 3.681 50 30 HHEARN COC(=O)c1cccc(NC(=NCc2ccncc2)NC(=O)c2ccc(C)c(F)c2)c1 ZINC000045940056 568421713 /nfs/dbraw/zinc/42/17/13/568421713.db2.gz VJYYIOZEGCRHSY-UHFFFAOYSA-N 0 0 420.444 3.523 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCc2ccccn2)cc1 ZINC000046125739 568428509 /nfs/dbraw/zinc/42/85/09/568428509.db2.gz YZFJADOTWLGOAQ-UHFFFAOYSA-N 0 0 420.444 3.796 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)ccc1C ZINC000046126412 568428629 /nfs/dbraw/zinc/42/86/29/568428629.db2.gz WHCNWJIXIIOCFH-UHFFFAOYSA-N 0 0 419.460 3.886 50 30 HHEARN Cc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046126674 568428709 /nfs/dbraw/zinc/42/87/09/568428709.db2.gz MUERFSFQKMCIMU-UHFFFAOYSA-N 0 0 402.454 3.559 50 30 HHEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046126696 568428719 /nfs/dbraw/zinc/42/87/19/568428719.db2.gz PSUHQNXMEQCHAG-UHFFFAOYSA-N 0 0 416.481 3.813 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2)ccc1C ZINC000046127078 568428835 /nfs/dbraw/zinc/42/88/35/568428835.db2.gz DBTVSVCQUXBSQY-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCc2cccnc2)cc1OC ZINC000046128375 568429045 /nfs/dbraw/zinc/42/90/45/568429045.db2.gz ROWBLZWINJQPMM-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046130265 568429288 /nfs/dbraw/zinc/42/92/88/568429288.db2.gz ULSZPFIYMGJWFA-FQEVSTJZSA-N 0 0 409.486 3.549 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1cccc(NC(C)=O)c1)NC[C@@H]1CCCO1 ZINC000046131189 568429398 /nfs/dbraw/zinc/42/93/98/568429398.db2.gz PKRQMUQNMCKQRN-FQEVSTJZSA-N 0 0 408.502 3.584 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)cc(C)c2)cc1OC ZINC000046131460 568429411 /nfs/dbraw/zinc/42/94/11/568429411.db2.gz ZAUKSPHMUBNKMX-IBGZPJMESA-N 0 0 411.502 3.698 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2C)c1 ZINC000046131673 568429422 /nfs/dbraw/zinc/42/94/22/568429422.db2.gz VEMPISLXMRVHMX-GOSISDBHSA-N 0 0 411.502 3.698 50 30 HHEARN CC[C@@H](C)c1ccc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)cc1 ZINC000046140704 568430025 /nfs/dbraw/zinc/43/00/25/568430025.db2.gz ZOKSCNJXFUSDOQ-LJQANCHMSA-N 0 0 408.546 3.730 50 30 HHEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(C(C)C)c2)c1 ZINC000046140727 568430194 /nfs/dbraw/zinc/43/01/94/568430194.db2.gz MVJIIQZUSUGZKL-UHFFFAOYSA-N 0 0 408.546 3.649 50 30 HHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(Br)c1)c1ccccc1 ZINC000046132753 568430249 /nfs/dbraw/zinc/43/02/49/568430249.db2.gz WKQHMWCHDYXVJI-QGZVFWFLSA-N 0 0 402.292 3.826 50 30 HHEARN COc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC(F)F ZINC000048146655 568432206 /nfs/dbraw/zinc/43/22/06/568432206.db2.gz FZQVRCRODQDMNH-UHFFFAOYSA-N 0 0 415.440 3.516 50 30 HHEARN N#Cc1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 ZINC000049003856 568446484 /nfs/dbraw/zinc/44/64/84/568446484.db2.gz KGKQCSHAKATAMV-UHFFFAOYSA-N 0 0 413.886 3.601 50 30 HHEARN COc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000000716184 568465823 /nfs/dbraw/zinc/46/58/23/568465823.db2.gz FDOYCSPVRJUTGO-UHFFFAOYSA-N 0 0 420.490 3.993 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccco1 ZINC000000718781 568465940 /nfs/dbraw/zinc/46/59/40/568465940.db2.gz ILXKBAPEORCCKI-UHFFFAOYSA-N 0 0 412.471 3.632 50 30 HHEARN Cc1ccc(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1NC(=O)c1ccco1 ZINC000008185559 568493527 /nfs/dbraw/zinc/49/35/27/568493527.db2.gz RLBRQQODLWBIMF-MRXNPFEDSA-N 0 0 423.469 3.728 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)CCC2 ZINC000000837479 568501887 /nfs/dbraw/zinc/50/18/87/568501887.db2.gz XTMIDXRHKAIOFG-UHFFFAOYSA-N 0 0 415.540 3.535 50 30 HHEARN C=CCOc1ccccc1[C@H]1C(C(=O)OCC)C(c2ccccc2)=Nc2ncnn21 ZINC000002842057 568511840 /nfs/dbraw/zinc/51/18/40/568511840.db2.gz HUQWUFUIROENOR-NRFANRHFSA-N 0 0 402.454 3.832 50 30 HHEARN COc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C#N)n2C)cc1 ZINC000020098229 568587567 /nfs/dbraw/zinc/58/75/67/568587567.db2.gz ATEJNPRGPKBMAN-AWEZNQCLSA-N 0 0 423.498 3.566 50 30 HHEARN COc1ccc(S(=O)(=O)N[C@](C)(C#N)C2CCCCC2)c(NC(=O)C(C)(C)C)c1 ZINC000095466254 568624049 /nfs/dbraw/zinc/62/40/49/568624049.db2.gz FXQGWEYOQPXQNV-OAQYLSRUSA-N 0 0 421.563 3.821 50 30 HHEARN COc1ccccc1-c1nc(NC(=O)Cc2nn(C(C)C)c(=O)c3ccccc23)n[nH]1 ZINC000095472378 568627761 /nfs/dbraw/zinc/62/77/61/568627761.db2.gz RAUSKRIWIIEGOL-UHFFFAOYSA-N 0 0 418.457 3.602 50 30 HHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O ZINC000096019485 568685660 /nfs/dbraw/zinc/68/56/60/568685660.db2.gz VWFQJTXHMCVHLK-UHFFFAOYSA-N 0 0 413.497 3.548 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3ccc(O)cc3)C2)cc1 ZINC000012389295 568691271 /nfs/dbraw/zinc/69/12/71/568691271.db2.gz ABLXFKFCSRJBFC-JLTOFOAXSA-N 0 0 404.426 3.763 50 30 HHEARN COc1cc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000000849525 568710976 /nfs/dbraw/zinc/71/09/76/568710976.db2.gz ZEWGMZNEHSSRLO-XOBIUNJKSA-N 0 0 419.437 3.716 50 30 HHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c(OC)c1 ZINC000012409125 568712496 /nfs/dbraw/zinc/71/24/96/568712496.db2.gz IVVCTVIXEQIJBU-NSPYISDASA-N 0 0 408.414 3.659 50 30 HHEARN CCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000000852730 568712604 /nfs/dbraw/zinc/71/26/04/568712604.db2.gz HFSOIBRZUCDSQW-AYIBLLACSA-N 0 0 423.468 3.835 50 30 HHEARN N#CCSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1 ZINC000012414607 568716953 /nfs/dbraw/zinc/71/69/53/568716953.db2.gz DVOGFGRAYMAACL-UHFFFAOYSA-N 0 0 418.522 3.733 50 30 HHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)c1 ZINC000012418771 568719216 /nfs/dbraw/zinc/71/92/16/568719216.db2.gz RQJGQVBZIRGFOR-BQYQJAHWSA-N 0 0 420.494 3.749 50 30 HHEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1 ZINC000012418714 568719231 /nfs/dbraw/zinc/71/92/31/568719231.db2.gz DMTFAOYVVXZMKP-RMKNXTFCSA-N 0 0 420.494 3.749 50 30 HHEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)c1 ZINC000012418737 568719246 /nfs/dbraw/zinc/71/92/46/568719246.db2.gz ZSATXISIRUKGBN-ZHACJKMWSA-N 0 0 414.465 3.688 50 30 HHEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1 ZINC000012421154 568720113 /nfs/dbraw/zinc/72/01/13/568720113.db2.gz JJZYDVZQLGIPMW-UHFFFAOYSA-N 0 0 422.510 3.918 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCc1ccccc1 ZINC000012421162 568720159 /nfs/dbraw/zinc/72/01/59/568720159.db2.gz CZVWQEPFRSIALL-UHFFFAOYSA-N 0 0 422.510 3.652 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1 ZINC000012421042 568720626 /nfs/dbraw/zinc/72/06/26/568720626.db2.gz HQPTUGLVSPEQNW-UHFFFAOYSA-N 0 0 424.526 3.880 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(C(C)C)CO4)C2=O)c(OC)c1OC ZINC000012442576 568724560 /nfs/dbraw/zinc/72/45/60/568724560.db2.gz SFAPEWDGITXWST-GRSHGNNSSA-N 0 0 411.454 3.889 50 30 biogenic HHEARN N#Cc1c(N)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccco1 ZINC000021630132 568724973 /nfs/dbraw/zinc/72/49/73/568724973.db2.gz PUYQYIPZHMNIEP-UHFFFAOYSA-N 0 0 405.395 3.550 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000000959846 568758319 /nfs/dbraw/zinc/75/83/19/568758319.db2.gz JHGFVLKNIDMYSE-ZDUSSCGKSA-N 0 0 418.316 3.819 50 30 HHEARN COc1ccc(/C=C2/S/C(=N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1 ZINC000015134920 568775038 /nfs/dbraw/zinc/77/50/38/568775038.db2.gz VIDJJKVRYKDWAZ-GCCSSPINSA-N 0 0 416.846 3.851 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000002495299 568776370 /nfs/dbraw/zinc/77/63/70/568776370.db2.gz MNGZHZWEPFIACX-JXFKEZNVSA-N 0 0 405.450 3.553 50 30 HHEARN N#Cc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCC2 ZINC000002601085 568785377 /nfs/dbraw/zinc/78/53/77/568785377.db2.gz OTMMWCGRQMSOLI-UHFFFAOYSA-N 0 0 407.495 3.904 50 30 HHEARN Cc1cccc(-n2nnnc2SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c1 ZINC000002622810 568788378 /nfs/dbraw/zinc/78/83/78/568788378.db2.gz NGPPSZWLJSGVKO-UHFFFAOYSA-N 0 0 406.515 3.627 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2cc(OCC)ccc2[nH]1 ZINC000002633593 568791586 /nfs/dbraw/zinc/79/15/86/568791586.db2.gz SJBOTKYNYQIHDA-UHFFFAOYSA-N 0 0 402.501 3.946 50 30 HHEARN Cc1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1Cc1ccccc1 ZINC000002648954 568795682 /nfs/dbraw/zinc/79/56/82/568795682.db2.gz QLDTWLGHGXEGPC-UHFFFAOYSA-N 0 0 409.490 3.813 50 30 HHEARN COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc21)Cc1cccnc1 ZINC000002722448 568803387 /nfs/dbraw/zinc/80/33/87/568803387.db2.gz BGLDEKKJOPAVJU-UHFFFAOYSA-N 0 0 400.523 3.987 50 30 HHEARN CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1 ZINC000002738063 568804673 /nfs/dbraw/zinc/80/46/73/568804673.db2.gz FQPVAPBKPHSREH-HXUWFJFHSA-N 0 0 420.494 3.634 50 30 HHEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C ZINC000257359198 568818353 /nfs/dbraw/zinc/81/83/53/568818353.db2.gz YYTXZDGNEUXQKG-BNEUJMONSA-N 0 0 410.576 3.758 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2cccc(Cl)c2)c(OC)c1OC ZINC000006005783 568834926 /nfs/dbraw/zinc/83/49/26/568834926.db2.gz NNUZJKTVMVTZOT-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000012468410 568838218 /nfs/dbraw/zinc/83/82/18/568838218.db2.gz HVWRKUUPGVPZGK-SRZZPIQSSA-N 0 0 424.417 3.819 50 30 HHEARN CCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000003292910 568874155 /nfs/dbraw/zinc/87/41/55/568874155.db2.gz UQDCOINWWJCMBP-UHFFFAOYSA-N 0 0 406.511 3.845 50 30 HHEARN Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1 ZINC000003296150 568875155 /nfs/dbraw/zinc/87/51/55/568875155.db2.gz YGGLDLUKCYZHBJ-UHFFFAOYSA-N 0 0 413.433 3.915 50 30 HHEARN C=CCOc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000004047968 568880336 /nfs/dbraw/zinc/88/03/36/568880336.db2.gz AMZMRGWZNPQGJU-DJKKODMXSA-N 0 0 407.224 3.772 50 30 HHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2CCn3cccc3[C@H]2C)c1C#N ZINC000012642682 568885298 /nfs/dbraw/zinc/88/52/98/568885298.db2.gz BTJJHSQWDMJCNV-QGZVFWFLSA-N 0 0 405.477 3.922 50 30 HHEARN N#Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1 ZINC000003380986 568892404 /nfs/dbraw/zinc/89/24/04/568892404.db2.gz FANLQYWWBXGNJO-UHFFFAOYSA-N 0 0 414.288 3.837 50 30 HHEARN N#Cc1cccnc1NCCNC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2 ZINC000058215552 568900814 /nfs/dbraw/zinc/90/08/14/568900814.db2.gz BQBUMLBTCXHXBM-UHFFFAOYSA-N 0 0 410.477 3.716 50 30 HHEARN C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000072268208 568919568 /nfs/dbraw/zinc/91/95/68/568919568.db2.gz TUEIOLHUQXQLOF-AVRDEDQJSA-N 0 0 405.498 3.824 50 30 HHEARN Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CC(=O)NCCC#N)cc1C ZINC000012744988 568931087 /nfs/dbraw/zinc/93/10/87/568931087.db2.gz HXWHOWVHSUOROC-UHFFFAOYSA-N 0 0 401.514 3.618 50 30 HHEARN COc1cc2nc(NC(=O)CCc3c(C)nn(CCC#N)c3C)sc2cc1OC ZINC000012748764 568934818 /nfs/dbraw/zinc/93/48/18/568934818.db2.gz LMQJHGLOGXLEBR-UHFFFAOYSA-N 0 0 413.503 3.612 50 30 HHEARN Cc1cccc(OCCc2nnc(NC(=O)c3ccc(C#CC(C)(C)O)cc3)s2)c1 ZINC000063872214 568937127 /nfs/dbraw/zinc/93/71/27/568937127.db2.gz DBTATKHWBQEGDR-UHFFFAOYSA-N 0 0 421.522 3.843 50 30 HHEARN C#C[C@@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccc(OC)cc1)cc2C(F)(F)F ZINC000001423093 568938657 /nfs/dbraw/zinc/93/86/57/568938657.db2.gz YXAQHTHKIAGXNN-FQEVSTJZSA-N 0 0 416.403 3.955 50 30 HHEARN N#CC1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCCCC1 ZINC000084397945 568948806 /nfs/dbraw/zinc/94/88/06/568948806.db2.gz ALMVJFZVVDJAKA-UHFFFAOYSA-N 0 0 417.575 3.527 50 30 HHEARN CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccc(C)cc2)c(OC)c1 ZINC000004207677 568951736 /nfs/dbraw/zinc/95/17/36/568951736.db2.gz SPAYQUWDAKVKIY-WSDLNYQXSA-N 0 0 407.923 3.543 50 30 HHEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1 ZINC000004276273 568958237 /nfs/dbraw/zinc/95/82/37/568958237.db2.gz FMTYAJVROJCCLG-KBPBESRZSA-N 0 0 403.529 3.539 50 30 HHEARN C=CCOc1ccc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1 ZINC000012785213 568959689 /nfs/dbraw/zinc/95/96/89/568959689.db2.gz SCDRMVHJJRFRCL-UHFFFAOYSA-N 0 0 409.511 3.550 50 30 HHEARN CCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@H]1c1ccco1 ZINC000084792450 568959703 /nfs/dbraw/zinc/95/97/03/568959703.db2.gz YQBPUBXXJZVKLK-KRWDZBQOSA-N 0 0 417.874 3.768 50 30 HHEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1=O ZINC000006686557 568968724 /nfs/dbraw/zinc/96/87/24/568968724.db2.gz UWSRVHNKGRMKTG-DEOSSOPVSA-N 0 0 406.482 3.664 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000008132286 568976741 /nfs/dbraw/zinc/97/67/41/568976741.db2.gz SSBXMEGXEJLFKH-INIZCTEOSA-N 0 0 413.474 3.748 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CN1CCC[C@@H]1c1ccc3c(c1)OCCO3)CCC2 ZINC000008230002 568983493 /nfs/dbraw/zinc/98/34/93/568983493.db2.gz DXHODCGRRGGFFQ-QGZVFWFLSA-N 0 0 409.511 3.655 50 30 HHEARN C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1 ZINC000012205096 568993578 /nfs/dbraw/zinc/99/35/78/568993578.db2.gz DMYJBYHNAUCCQL-NRFANRHFSA-N 0 0 410.558 3.990 50 30 HHEARN C=C(C)Cn1c(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 ZINC000013017723 568998147 /nfs/dbraw/zinc/99/81/47/568998147.db2.gz XULZGZHNAQXGJF-UHFFFAOYSA-N 0 0 409.486 3.611 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)SC1=S ZINC000016158154 569005272 /nfs/dbraw/zinc/00/52/72/569005272.db2.gz NDXTXBPTMUUNEI-LGMDPLHJSA-N 0 0 417.533 3.842 50 30 HHEARN C[C@@H]1CN(CC(=O)[C@@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@H](C)O1 ZINC000012856216 569011076 /nfs/dbraw/zinc/01/10/76/569011076.db2.gz HTNQLVXWLUWOLH-HWRGGTTFSA-N 0 0 413.587 3.896 50 30 HHEARN N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 ZINC000006146792 569014484 /nfs/dbraw/zinc/01/44/84/569014484.db2.gz TXDTWQWYHCJEDE-UHFFFAOYSA-N 0 0 413.405 3.890 50 30 HHEARN C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000020274350 569018782 /nfs/dbraw/zinc/01/87/82/569018782.db2.gz LHDOHRSISNREKQ-GOSISDBHSA-N 0 0 413.861 3.701 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(Cl)ccc1Cl ZINC000012906256 569021266 /nfs/dbraw/zinc/02/12/66/569021266.db2.gz PMMALAFDUNYCMD-UHFFFAOYSA-N 0 0 412.298 3.716 50 30 HHEARN CSC(=NS(=O)(=O)c1ccccc1)NNc1[nH+]cc(C(F)(F)F)cc1Cl ZINC000006181728 569028448 /nfs/dbraw/zinc/02/84/48/569028448.db2.gz ZEZOISMVICSVFF-UHFFFAOYSA-N 0 0 424.857 3.778 50 30 HHEARN CC1(C)C=C(CN2CCOCC2)c2cccc3c2N1C(=O)/C3=N/c1ccc(F)cc1 ZINC000575473299 569029975 /nfs/dbraw/zinc/02/99/75/569029975.db2.gz WCAFMOKHGVCLSY-YYADALCUSA-N 0 0 405.473 3.801 50 30 HHEARN N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl ZINC000026457260 569031871 /nfs/dbraw/zinc/03/18/71/569031871.db2.gz WRSKROQTXVAIFS-OAHLLOKOSA-N 0 0 423.325 3.968 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000006265885 569036092 /nfs/dbraw/zinc/03/60/92/569036092.db2.gz NWNMRJCMYNFAPI-GOSISDBHSA-N 0 0 401.846 3.573 50 30 HHEARN COCc1cc(C)nc([N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)c1C#N ZINC000006266063 569036110 /nfs/dbraw/zinc/03/61/10/569036110.db2.gz ZBYYWZZQQKOEBK-YDZHTSKRSA-N 0 0 408.462 3.753 50 30 HHEARN N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCC3)no2)cc1 ZINC000035459986 569038143 /nfs/dbraw/zinc/03/81/43/569038143.db2.gz SKAHMZRQTHDUQW-UHFFFAOYSA-N 0 0 412.453 3.637 50 30 HHEARN Cc1cccc(NC(=O)CNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c1C ZINC000006409285 569047134 /nfs/dbraw/zinc/04/71/34/569047134.db2.gz MUIGNCQPGCGGGH-UHFFFAOYSA-N 0 0 413.477 3.976 50 30 aggregator HHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccccc2)CC1 ZINC000064473610 569063803 /nfs/dbraw/zinc/06/38/03/569063803.db2.gz RQQBZDKUABGDHF-UHFFFAOYSA-N 0 0 400.482 3.648 50 30 HHEARN N#CCn1c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2ccccc2c1=O ZINC000006549740 569064898 /nfs/dbraw/zinc/06/48/98/569064898.db2.gz LUILMIRAUOTXPI-UHFFFAOYSA-N 0 0 414.494 3.670 50 30 HHEARN C=CCn1c(=O)c(CCC(=O)Nc2ccc(O)cc2)nc2cc(C(F)(F)F)ccc21 ZINC000006669795 569086441 /nfs/dbraw/zinc/08/64/41/569086441.db2.gz ITEDXHLUSPKKCH-UHFFFAOYSA-N 0 0 417.387 3.878 50 30 HHEARN CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000006882086 569168256 /nfs/dbraw/zinc/16/82/56/569168256.db2.gz RDSJUDCYOWOEFQ-UHFFFAOYSA-N 0 0 405.285 3.764 50 30 HHEARN C[C@@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1 ZINC000065562807 569234243 /nfs/dbraw/zinc/23/42/43/569234243.db2.gz OHAVJSSKKNCFTQ-CXAGYDPISA-N 0 0 411.552 3.898 50 30 HHEARN N#Cc1cccnc1NCc1cccc(C(=O)N[C@@H]2c3ccccc3CC[C@@H]2CO)c1 ZINC000170611722 569245557 /nfs/dbraw/zinc/24/55/57/569245557.db2.gz VWFWXZRKTPIDAS-GGAORHGYSA-N 0 0 412.493 3.591 50 30 HHEARN Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C ZINC000017133823 569275325 /nfs/dbraw/zinc/27/53/25/569275325.db2.gz GCQCYUMRRRNZTD-UHFFFAOYSA-N 0 0 419.547 3.849 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(OC)cc3)S2)c1 ZINC000252592756 569295616 /nfs/dbraw/zinc/29/56/16/569295616.db2.gz BGOUJHKTLDWGDB-SFHVURJKSA-N 0 0 413.499 3.684 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc(OC)cc1 ZINC000252594309 569296198 /nfs/dbraw/zinc/29/61/98/569296198.db2.gz BQQKMBDDNGHZPN-QGZVFWFLSA-N 0 0 401.463 3.815 50 30 HHEARN Cc1ccc(C2N=NC(=S)N2N=Cc2ccccc2OCC(=O)OC(C)C)cc1 ZINC000252614673 569301245 /nfs/dbraw/zinc/30/12/45/569301245.db2.gz JLSXBNWPWHKAGS-UHFFFAOYSA-N 0 0 410.499 3.755 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000007718478 569302068 /nfs/dbraw/zinc/30/20/68/569302068.db2.gz VICCVQAWWAWAEG-DQBSXFRDSA-N 0 0 414.552 3.527 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1 ZINC000007718476 569302097 /nfs/dbraw/zinc/30/20/97/569302097.db2.gz JSYSIHPCWGPBTD-DBWZVEGISA-N 0 0 414.552 3.527 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)NC)cc2)nnc1C1CCCCC1 ZINC000007734386 569304467 /nfs/dbraw/zinc/30/44/67/569304467.db2.gz LSNDFDCIBWDHPD-UHFFFAOYSA-N 0 0 413.547 3.602 50 30 HHEARN CCN([C@@H](C)c1cccnc1)S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000241465973 569307659 /nfs/dbraw/zinc/30/76/59/569307659.db2.gz NTOZWDVGWIRXML-NSHDSACASA-N 0 0 412.284 3.627 50 30 HHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000252624749 569309878 /nfs/dbraw/zinc/30/98/78/569309878.db2.gz PUJSMRIPTSOWRE-INIZCTEOSA-N 0 0 417.874 3.659 50 30 HHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1 ZINC000252637580 569317364 /nfs/dbraw/zinc/31/73/64/569317364.db2.gz XTUFATGFDUMBJN-AWEZNQCLSA-N 0 0 406.920 3.715 50 30 HHEARN CCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000252643568 569318926 /nfs/dbraw/zinc/31/89/26/569318926.db2.gz ZWHSUVILNPYCFJ-UHFFFAOYSA-N 0 0 409.538 3.697 50 30 HHEARN CCOc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000001108114 569321899 /nfs/dbraw/zinc/32/18/99/569321899.db2.gz HFSOIBRZUCDSQW-ZOVQAKDCSA-N 0 0 423.468 3.835 50 30 HHEARN C=CCc1cccc(/C=N/n2cnc3c4cc(Br)ccc4[nH]c3c2=O)c1O ZINC000002273739 569327588 /nfs/dbraw/zinc/32/75/88/569327588.db2.gz WNCNNRSYFXRBMP-AUEPDCJTSA-N 0 0 423.270 3.957 50 30 HHEARN Cc1nc2c3ccccc3[nH]c2c(=O)n1/N=C/c1c(F)c(F)c(N(C)C)c(F)c1F ZINC000002275321 569327731 /nfs/dbraw/zinc/32/77/31/569327731.db2.gz BUDAOKQBMVMXOQ-ZNLRHDTNSA-N 0 0 417.366 3.691 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000071770138 569359118 /nfs/dbraw/zinc/35/91/18/569359118.db2.gz NTEWNLYJODFHQS-OAFXAVLYSA-N 0 0 402.531 3.628 50 30 HHEARN COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC ZINC000253471036 569381119 /nfs/dbraw/zinc/38/11/19/569381119.db2.gz KOXABGYGDJAISI-RTBURBONSA-N 0 0 423.259 3.806 50 30 HHEARN COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002352714 569383236 /nfs/dbraw/zinc/38/32/36/569383236.db2.gz HNWBKGYQCXGSMV-MSOLQXFVSA-N 0 0 412.534 3.933 50 30 HHEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1 ZINC000018054137 569383547 /nfs/dbraw/zinc/38/35/47/569383547.db2.gz ZOHPCPMEHXPMMH-UHFFFAOYSA-N 0 0 424.457 3.551 50 30 HHEARN C[C@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccc(Br)cc1 ZINC000007268011 569388709 /nfs/dbraw/zinc/38/87/09/569388709.db2.gz VBHGUAXJUZALBU-CQSZACIVSA-N 0 0 402.292 3.659 50 30 HHEARN N#Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000012797742 569403670 /nfs/dbraw/zinc/40/36/70/569403670.db2.gz ZAGMURKYEHUGOV-UHFFFAOYSA-N 0 0 423.519 3.619 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(C)cc1 ZINC000002451787 569405572 /nfs/dbraw/zinc/40/55/72/569405572.db2.gz NAOMOCWKBNPHNQ-UHFFFAOYSA-N 0 0 408.483 3.899 50 30 HHEARN c1ccc2c(c1)nc(CCCCc1nc3ccccc3n1C[C@H]1CO1)n2C[C@@H]1CO1 ZINC000013165773 569410329 /nfs/dbraw/zinc/41/03/29/569410329.db2.gz GYTBTFCDLXZQGF-HDICACEKSA-N 0 0 402.498 3.749 50 30 HHEARN CC(=O)N1CCN(c2cccc(NC(=O)CCc3cccc([N+](=O)[O-])c3)c2C)C1=O ZINC000328589944 569414902 /nfs/dbraw/zinc/41/49/02/569414902.db2.gz VFSJUZHXLOTMAI-UHFFFAOYSA-N 0 0 410.430 3.913 50 30 HHEARN C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1ccccc1OC[C@@H]1CCCO1 ZINC000328593438 569415510 /nfs/dbraw/zinc/41/55/10/569415510.db2.gz MSEUYMGUDCJEFG-BQFCYCMXSA-N 0 0 404.507 3.577 50 30 HHEARN COc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(O)cc3)c2C#N)cc1 ZINC000019867683 569431389 /nfs/dbraw/zinc/43/13/89/569431389.db2.gz NBQMDUIUDVHAQA-UHFFFAOYSA-N 0 0 416.462 3.763 50 30 HHEARN CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)cc4c3N)sc2c1 ZINC000067350723 571081691 /nfs/dbraw/zinc/08/16/91/571081691.db2.gz ZBGPFQJBMZTDOJ-UHFFFAOYSA-N 0 0 410.484 3.593 50 30 HHEARN COc1cccc(C2=C(C(C)=O)Sc3nnc(C4CCCCC4)n3N2C(C)=O)c1 ZINC000008601832 571090599 /nfs/dbraw/zinc/09/05/99/571090599.db2.gz OTYMZPNOICEQHD-UHFFFAOYSA-N 0 0 412.515 3.882 50 30 HHEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000008709893 571104780 /nfs/dbraw/zinc/10/47/80/571104780.db2.gz IZJJFJSYLHYYKZ-UHFFFAOYSA-N 0 0 402.483 3.503 50 30 HHEARN COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)oc4ccccc43)n2C)cc1 ZINC000008735053 571109570 /nfs/dbraw/zinc/10/95/70/571109570.db2.gz LMVSZYBTDRBNPO-UHFFFAOYSA-N 0 0 419.466 3.839 50 30 HHEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 ZINC000008844470 571124892 /nfs/dbraw/zinc/12/48/92/571124892.db2.gz GCHXIYDKABJWQQ-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 ZINC000008844471 571124908 /nfs/dbraw/zinc/12/49/08/571124908.db2.gz QUGMZXIIRNZYKJ-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)s1 ZINC000008904745 571145802 /nfs/dbraw/zinc/14/58/02/571145802.db2.gz UPDYHGSEBMZBBY-SFHVURJKSA-N 0 0 422.510 3.625 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H](c2ccccc2)C2CCCCC2)cc1 ZINC000040134257 571187182 /nfs/dbraw/zinc/18/71/82/571187182.db2.gz VSMUMVCXLOGCSX-QHCPKHFHSA-N 0 0 410.539 3.911 50 30 HHEARN COc1ccc(C=NOCC(=O)Nc2ccc(Br)c(C)c2)cc1OC ZINC000245285432 571222901 /nfs/dbraw/zinc/22/29/01/571222901.db2.gz XHQWISGNDJYOFH-UHFFFAOYSA-N 0 0 407.264 3.764 50 30 HHEARN N#CC1(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)CCCCC1 ZINC000009126433 571226664 /nfs/dbraw/zinc/22/66/64/571226664.db2.gz ALLQQAMBWITBHL-UHFFFAOYSA-N 0 0 421.320 3.934 50 30 HHEARN CN1C(=O)/C(=C\c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)SC1=S ZINC000009281329 571244609 /nfs/dbraw/zinc/24/46/09/571244609.db2.gz FQJJPFGDAFCWCP-SFQUDFHCSA-N 0 0 424.551 3.836 50 30 HHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c12 ZINC000009304381 571246434 /nfs/dbraw/zinc/24/64/34/571246434.db2.gz REHAELGMWIKJKD-FQEVSTJZSA-N 0 0 421.493 3.757 50 30 HHEARN CCn1cc(/C=C2/Oc3cc(OS(C)(=O)=O)ccc3C2=O)c2cc(OC)ccc21 ZINC000009422327 571257313 /nfs/dbraw/zinc/25/73/13/571257313.db2.gz RQTFYPJRQJAOHR-AWQFTUOYSA-N 0 0 413.451 3.624 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2)SC1=S ZINC000009434605 571258756 /nfs/dbraw/zinc/25/87/56/571258756.db2.gz MKBFMUVEOVTLGU-LGMDPLHJSA-N 0 0 417.533 3.842 50 30 HHEARN CSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1C(=O)C[C@H](c3ccccc3O)CC1=N2 ZINC000009449667 571259942 /nfs/dbraw/zinc/25/99/42/571259942.db2.gz ZKCQLHKENOVCJO-ZUOKHONESA-N 0 0 420.494 3.827 50 30 HHEARN CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000009492244 571262902 /nfs/dbraw/zinc/26/29/02/571262902.db2.gz ATHRYBRHCHOQMY-QFIPXVFZSA-N 0 0 424.888 3.788 50 30 HHEARN N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)sc2c1CCC2 ZINC000009861416 571288699 /nfs/dbraw/zinc/28/86/99/571288699.db2.gz NUTCSMABRYNSTP-UHFFFAOYSA-N 0 0 420.494 3.682 50 30 HHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc2ccccc2n1 ZINC000012483524 962288422 /nfs/dbraw/zinc/28/84/22/962288422.db2.gz CIOSALRWLKPIAW-UHFFFAOYSA-N 0 0 422.510 3.738 50 30 HHEARN O=C(CC1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)NCc1ccccc1 ZINC000018077904 963261860 /nfs/dbraw/zinc/26/18/60/963261860.db2.gz WRMWRIUSHBCYOF-OAHLLOKOSA-N 0 0 407.417 3.631 50 30 HHEARN C[C@@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)C(=Nc2ccc(Cl)cc2)S1 ZINC000024764444 964067731 /nfs/dbraw/zinc/06/77/31/964067731.db2.gz PSIUVLXLVHAVTO-OMPKRAJASA-N 0 0 409.964 3.745 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000061960880 966586565 /nfs/dbraw/zinc/58/65/65/966586565.db2.gz JLXARJZNFFGUJA-KRWDZBQOSA-N 0 0 415.446 3.535 50 30 HHEARN N#Cc1c(N)sc2c1CCN(C(=O)/C=C/c1ccc(OCc3cccnc3)cc1)C2 ZINC000089794038 969038595 /nfs/dbraw/zinc/03/85/95/969038595.db2.gz NAYKHNLLLCASGK-VMPITWQZSA-N 0 0 416.506 3.774 50 30 HHEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000096891400 969054512 /nfs/dbraw/zinc/05/45/12/969054512.db2.gz XXYSHRSLEZKAGV-YPKPFQOOSA-N 0 0 421.472 3.991 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)Nc2cc(C)n3nc(C(F)(F)F)nc3n2)cc1 ZINC000096930746 969057160 /nfs/dbraw/zinc/05/71/60/969057160.db2.gz QRUBHDPIMBIFMD-TWGQIWQCSA-N 0 0 403.364 3.668 50 30 HHEARN O=C(/C=C\c1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000097992427 969182876 /nfs/dbraw/zinc/18/28/76/969182876.db2.gz NPJBTOKOTQTNNA-KMKOMSMNSA-N 0 0 419.399 3.839 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)/C=C\c1cccc(Cl)c1 ZINC000098007514 969186197 /nfs/dbraw/zinc/18/61/97/969186197.db2.gz ICWBLIPHXPMVAH-QXMHVHEDSA-N 0 0 405.889 3.742 50 30 HHEARN CC(=O)C(=C(C)N)C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 ZINC000101152856 969195592 /nfs/dbraw/zinc/19/55/92/969195592.db2.gz RRLMNSWEEPNGBM-XDHOZWIPSA-N 0 0 420.387 3.997 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1cc(=O)c2ccccc2o1 ZINC000102364253 969198138 /nfs/dbraw/zinc/19/81/38/969198138.db2.gz OGYWSLZATIOSBA-WSDLNYQXSA-N 0 0 403.434 3.830 50 30 HHEARN CC(C)N(C(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)C(C)C ZINC000103104830 969199752 /nfs/dbraw/zinc/19/97/52/969199752.db2.gz DXXGQBXYNJAWEE-KTKRTIGZSA-N 0 0 400.397 3.546 50 30 HHEARN CCc1sc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1C ZINC000104308426 969201325 /nfs/dbraw/zinc/20/13/25/969201325.db2.gz PXXVDJFTYSOFNN-UZYVYHOESA-N 0 0 405.545 3.684 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2 ZINC000104385168 969201747 /nfs/dbraw/zinc/20/17/47/969201747.db2.gz DYASYEPWVZFXSG-RGVLZGJSSA-N 0 0 422.506 3.768 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1cc(=O)[nH]c2ccccc21 ZINC000104642291 969203917 /nfs/dbraw/zinc/20/39/17/969203917.db2.gz RICMNHLWWWEPFX-CIAFOILYSA-N 0 0 402.450 3.566 50 30 HHEARN O=S(=O)(c1ccc(Cl)c(N=Cc2c(F)cccc2Cl)c1)N1CCOCC1 ZINC000254294249 970569963 /nfs/dbraw/zinc/56/99/63/970569963.db2.gz IKUYWPOXGCZUHG-UHFFFAOYSA-N 0 0 417.289 3.904 50 30 HHEARN CCOc1ccc(S(=O)(=O)NN=Cc2c(C)nn(-c3ccccc3)c2Cl)cc1 ZINC000254397725 970572060 /nfs/dbraw/zinc/57/20/60/970572060.db2.gz HUTUBAZSQKIGNW-UHFFFAOYSA-N 0 0 418.906 3.545 50 30 HHEARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NCc1ccccc1O ZINC000254744078 970577739 /nfs/dbraw/zinc/57/77/39/970577739.db2.gz NSTYASZSPWAFFK-UHFFFAOYSA-N 0 0 412.427 3.547 50 30 HHEARN CCOc1ccc(S(=O)(=O)NN=C/C(Br)=C/c2ccccc2)cc1 ZINC000254792272 970579055 /nfs/dbraw/zinc/57/90/55/970579055.db2.gz ZCNZRYBYHKPKLL-XDFLANIISA-N 0 0 409.305 3.785 50 30 HHEARN CN=c1scc(C)n1N=Cc1cc(Br)c([O-])c(Br)c1 ZINC000254870781 970581337 /nfs/dbraw/zinc/58/13/37/970581337.db2.gz COSUZGVXHAHASW-UHFFFAOYSA-N 0 0 405.115 3.501 50 30 HHEARN CC(=NOCC(=O)OCC(=O)c1ccc2ccccc2c1)c1ccc2c(c1)OCO2 ZINC000254876899 970582720 /nfs/dbraw/zinc/58/27/20/970582720.db2.gz QNPXTJJLGDBPRE-UHFFFAOYSA-N 0 0 405.406 3.735 50 30 HHEARN Cc1cc(C)nc(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n53)CCC4)CC2)n1 ZINC000000638212 132229583 /nfs/dbraw/zinc/22/95/83/132229583.db2.gz MNOHZPUSHIJNSL-UHFFFAOYSA-N 0 0 423.524 3.581 50 30 HHEARN CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000013764151 132459339 /nfs/dbraw/zinc/45/93/39/132459339.db2.gz WTKOEGMLTXSYGP-UHFFFAOYSA-N 0 0 410.543 3.639 50 30 HHEARN Cc1cc(N2CCN([C@@H]3N=CC(C)(C)S3)CC2)n2c3ccccc3nc2c1C#N ZINC000019323813 132466908 /nfs/dbraw/zinc/46/69/08/132466908.db2.gz XPQPMKGZWMWGQB-NRFANRHFSA-N 0 0 404.543 3.669 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000001053488 518264841 /nfs/dbraw/zinc/26/48/41/518264841.db2.gz FSLRNNBBCBMBQM-UDWIEESQSA-N 0 0 404.447 3.815 50 30 HHEARN C#CCN1c2ccc(F)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032089073 518273874 /nfs/dbraw/zinc/27/38/74/518273874.db2.gz BHMLRMGPURTDKI-QHCPKHFHSA-N 0 0 400.413 3.577 50 30 HHEARN C=C(C)CN(CC)C(=O)[C@H]1Cc2nc(NC(=O)c3ccsc3)sc2C(=O)C1 ZINC000014878585 518594814 /nfs/dbraw/zinc/59/48/14/518594814.db2.gz UDBQGMDZYOFPOK-ZDUSSCGKSA-N 0 0 403.529 3.627 50 30 HHEARN C=CCN(C(=O)c1cccc(OC)c1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003737 518738468 /nfs/dbraw/zinc/73/84/68/518738468.db2.gz RSSMVSOJLJXZDT-MRXNPFEDSA-N 0 0 412.486 3.716 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)CC ZINC000036121269 518750285 /nfs/dbraw/zinc/75/02/85/518750285.db2.gz FOFJBVCOHHXJKD-IBGZPJMESA-N 0 0 416.518 3.817 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O ZINC000022574626 518780668 /nfs/dbraw/zinc/78/06/68/518780668.db2.gz OLMBKWFLAHMCLU-ZDUSSCGKSA-N 0 0 402.903 3.909 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc(OCC)cc3)cc2C1=O ZINC000012980929 518849640 /nfs/dbraw/zinc/84/96/40/518849640.db2.gz SIYMXQQKWOWCJY-OAQYLSRUSA-N 0 0 404.466 3.845 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)cc(C)c2)CC1=O ZINC000033320897 518872255 /nfs/dbraw/zinc/87/22/55/518872255.db2.gz GYQDGLPUFPGBLF-WOJBJXKFSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)cc1 ZINC000022972941 518956823 /nfs/dbraw/zinc/95/68/23/518956823.db2.gz OZHNPOWALWMZPV-UHFFFAOYSA-N 0 0 404.491 3.974 50 30 HHEARN C=CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000019798911 518965891 /nfs/dbraw/zinc/96/58/91/518965891.db2.gz IQQQWLMKDNCZDM-UHFFFAOYSA-N 0 0 411.531 3.525 50 30 HHEARN C=CCNc1nnc(CCN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)s1 ZINC000028297009 518966281 /nfs/dbraw/zinc/96/62/81/518966281.db2.gz YJZZFMRNWVHHBO-SDNWHVSQSA-N 0 0 418.569 3.589 50 30 HHEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OCC)c1O ZINC000033734486 519125575 /nfs/dbraw/zinc/12/55/75/519125575.db2.gz CDKGLCWJAOLQRE-YBEGLDIGSA-N 0 0 405.472 3.507 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccnc1 ZINC000008471305 519217538 /nfs/dbraw/zinc/21/75/38/519217538.db2.gz GIPIVEUVBAJQBW-UHFFFAOYSA-N 0 0 405.405 3.674 50 30 HHEARN C=CCn1c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2sc1=O ZINC000046017722 519262349 /nfs/dbraw/zinc/26/23/49/519262349.db2.gz VFKUHJXJBSIUFT-UHFFFAOYSA-N 0 0 400.525 3.929 50 30 HHEARN CCCCCCCCC(=O)N1CCC(C(=O)NCCNC(=O)c2ccccc2)CC1 ZINC000102995897 519970392 /nfs/dbraw/zinc/97/03/92/519970392.db2.gz KXWFLVVMKVBXFG-UHFFFAOYSA-N 0 0 415.578 3.522 50 30 HHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770426 520825317 /nfs/dbraw/zinc/82/53/17/520825317.db2.gz AQOKXQBSCRJRNZ-DYESRHJHSA-N 0 0 411.498 3.718 50 30 biogenic HHEARN CCCCOc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000027572183 520889418 /nfs/dbraw/zinc/88/94/18/520889418.db2.gz ZDOVFJKNVXETGD-UHFFFAOYSA-N 0 0 406.482 3.900 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccccc1F ZINC000014944749 521089864 /nfs/dbraw/zinc/08/98/64/521089864.db2.gz VQLUNLWKGFGGOT-JZKQVHKSSA-N 0 0 413.470 3.681 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(CC)cc1 ZINC000001432345 521090035 /nfs/dbraw/zinc/09/00/35/521090035.db2.gz VRPNFHHVMIRFPQ-JLHGSKIFSA-N 0 0 407.466 3.636 50 30 HHEARN CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1ccc2c(c1)OCCO2 ZINC000040146077 521600947 /nfs/dbraw/zinc/60/09/47/521600947.db2.gz AOIFJMBEDHUUCP-CSKARUKUSA-N 0 0 404.422 3.716 50 30 HHEARN COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccccc1F ZINC000001185481 522005495 /nfs/dbraw/zinc/00/54/95/522005495.db2.gz ALUUHCBXFGHNKJ-GZIVZEMBSA-N 0 0 405.227 3.650 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1ccc(OC)cc1 ZINC000001032630 522878133 /nfs/dbraw/zinc/87/81/33/522878133.db2.gz MUTXGVSLSJZZFR-HXUWFJFHSA-N 0 0 421.497 3.862 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000019770139 522879671 /nfs/dbraw/zinc/87/96/71/522879671.db2.gz RWXXNOBIUKOFAW-GAJHUEQPSA-N 0 0 419.477 3.935 50 30 HHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000036257128 522894629 /nfs/dbraw/zinc/89/46/29/522894629.db2.gz RESMWQZVWLJHCD-MHWRWJLKSA-N 0 0 401.415 3.693 50 30 HHEARN COC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O ZINC000028182660 523230207 /nfs/dbraw/zinc/23/02/07/523230207.db2.gz ZLNSABAMNCHFAL-UKWGHVSLSA-N 0 0 407.422 3.663 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102800004 523274188 /nfs/dbraw/zinc/27/41/88/523274188.db2.gz XGNYVPGNTCTVRF-LFVOPCPISA-N 0 0 415.873 3.807 50 30 HHEARN CCn1ccc(CN2C(=O)CS/C2=N\c2cnn(Cc3ccc(Cl)cc3)c2)n1 ZINC000017090169 523494829 /nfs/dbraw/zinc/49/48/29/523494829.db2.gz NCELRTDFDODXTN-QOCHGBHMSA-N 0 0 414.922 3.564 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(OC)c(OC)c2)cc1 ZINC000021534160 523547316 /nfs/dbraw/zinc/54/73/16/523547316.db2.gz IMIIYTALYPTALU-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000017138614 523563398 /nfs/dbraw/zinc/56/33/98/523563398.db2.gz HNUCEVOYYOJETJ-QUCCMNQESA-N 0 0 411.429 3.592 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2)cc1 ZINC000027017731 523565964 /nfs/dbraw/zinc/56/59/64/523565964.db2.gz DZNAZQYYBNOZDD-NRFANRHFSA-N 0 0 400.434 3.869 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1 ZINC000040134759 523786385 /nfs/dbraw/zinc/78/63/85/523786385.db2.gz NQRLOIZLVALEDN-NMWGTECJSA-N 0 0 419.934 3.724 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2F)cc1 ZINC000040134716 523786578 /nfs/dbraw/zinc/78/65/78/523786578.db2.gz IUYQUSWDYCPJOF-XLNRJJMWSA-N 0 0 409.870 3.544 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Br)c1 ZINC000016183621 523791223 /nfs/dbraw/zinc/79/12/23/523791223.db2.gz KDOBGZFBBIMSTR-MRXNPFEDSA-N 0 0 420.259 3.575 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1 ZINC000017112386 523795548 /nfs/dbraw/zinc/79/55/48/523795548.db2.gz QBBGNIPZWCBFAJ-OAQYLSRUSA-N 0 0 424.497 3.650 50 30 HHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2cc(Br)ccc2F)cc1 ZINC000033466814 523994631 /nfs/dbraw/zinc/99/46/31/523994631.db2.gz TXXSTKVOQUMVCK-YHYXMXQVSA-N 0 0 406.251 3.951 50 30 HHEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(OC)cc2OC)cc1 ZINC000051366799 524020454 /nfs/dbraw/zinc/02/04/54/524020454.db2.gz QSRXJMXEEWAELQ-GTFBMLEYSA-N 0 0 413.499 3.566 50 30 HHEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1 ZINC000051366802 524020598 /nfs/dbraw/zinc/02/05/98/524020598.db2.gz RCTODFURDRUVLG-GTFBMLEYSA-N 0 0 413.499 3.566 50 30 HHEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000009763441 524081456 /nfs/dbraw/zinc/08/14/56/524081456.db2.gz BNBUXUYMMAVGSJ-DJUDNFEDSA-N 0 0 419.909 3.789 50 30 HHEARN CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000009763442 524109518 /nfs/dbraw/zinc/10/95/18/524109518.db2.gz BNBUXUYMMAVGSJ-BJUXRVGASA-N 0 0 419.909 3.789 50 30 HHEARN Cc1cccc(-c2nnc(NC(=O)CN3CCN(C(=O)c4ccccc4)CC3)s2)c1 ZINC000021704635 524123541 /nfs/dbraw/zinc/12/35/41/524123541.db2.gz PEMSJWOZLHAELZ-UHFFFAOYSA-N 0 0 421.526 3.560 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973634 524377295 /nfs/dbraw/zinc/37/72/95/524377295.db2.gz KTRCGAMVGYAMDL-UHFFFAOYSA-N 0 0 423.492 3.625 50 30 HHEARN COc1ccc(NC(=O)CN(C)C(=O)/C=C\c2cn(CCC#N)c3ccccc23)cc1 ZINC000096536988 524488177 /nfs/dbraw/zinc/48/81/77/524488177.db2.gz FSLRJLXSVSBRCS-JYRVWZFOSA-N 0 0 416.481 3.674 50 30 HHEARN C[C@@H]1CO[P@@](=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 ZINC000025559890 525160645 /nfs/dbraw/zinc/16/06/45/525160645.db2.gz VCSNHCRYVZGOAM-ACJFNNECSA-N 0 0 409.611 3.717 50 30 HHEARN C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000065565671 525370146 /nfs/dbraw/zinc/37/01/46/525370146.db2.gz NDRPQKNJXYAJCZ-DYOCJSEISA-N 0 0 403.526 3.735 50 30 HHEARN COc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1 ZINC000012597618 525840242 /nfs/dbraw/zinc/84/02/42/525840242.db2.gz QQESSRUWZSWFIP-OAQYLSRUSA-N 0 0 405.494 3.553 50 30 HHEARN Cc1ccc2[nH]c(C(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)cc2c1 ZINC000032818172 526095199 /nfs/dbraw/zinc/09/51/99/526095199.db2.gz DFNJZCAZHBVKOZ-UHFFFAOYSA-N 0 0 401.426 3.558 50 30 HHEARN Cc1nn(CC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)c(C)c1[N+](=O)[O-] ZINC000032315758 526268353 /nfs/dbraw/zinc/26/83/53/526268353.db2.gz VLGJTPVGAGJBNP-UHFFFAOYSA-N 0 0 418.457 3.588 50 30 HHEARN N#CC1(c2ccccc2)CCN(C(=O)c2ccnc(OCC3CCOCC3)c2)CC1 ZINC000240104323 526438269 /nfs/dbraw/zinc/43/82/69/526438269.db2.gz UPYYFUMGCHVOGC-UHFFFAOYSA-N 0 0 405.498 3.585 50 30 HHEARN N#CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1 ZINC000024842490 526441667 /nfs/dbraw/zinc/44/16/67/526441667.db2.gz QQVLAMLXALBQTK-LJQANCHMSA-N 0 0 405.454 3.677 50 30 HHEARN N#CCSc1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000022790047 526476993 /nfs/dbraw/zinc/47/69/93/526476993.db2.gz VLHTTZKPZWIANV-RMKNXTFCSA-N 0 0 406.555 3.572 50 30 HHEARN Cc1oc(-c2ccccc2C)nc1CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000032951508 526741426 /nfs/dbraw/zinc/74/14/26/526741426.db2.gz WYHHEXYGYAWDEA-UHFFFAOYSA-N 0 0 400.482 3.788 50 30 HHEARN N#Cc1nc(COc2ccccc2Cl)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032123819 526785869 /nfs/dbraw/zinc/78/58/69/526785869.db2.gz TYNMMMVEMZIZTK-CABCVRRESA-N 0 0 422.872 3.564 50 30 biogenic HHEARN NC(=NOCC(=O)NCc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1 ZINC000048345091 526810538 /nfs/dbraw/zinc/81/05/38/526810538.db2.gz UGOQLFUKVZAOOK-UHFFFAOYSA-N 0 0 423.900 3.872 50 30 HHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC[C@@H]1CCCO1 ZINC000020503260 526827183 /nfs/dbraw/zinc/82/71/83/526827183.db2.gz DMCMPFBORDYPBA-UPCLLVRISA-N 0 0 421.497 3.555 50 30 HHEARN O=C(CSc1n[nH]c(N=NC2CCCC2)n1)Nc1ccccc1Br ZINC000020608309 527048845 /nfs/dbraw/zinc/04/88/45/527048845.db2.gz PFNYGSZHPRFSEN-UHFFFAOYSA-N 0 0 409.313 3.640 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@H](C)c1nc2ccccc2s1 ZINC000032342877 527091686 /nfs/dbraw/zinc/09/16/86/527091686.db2.gz CCHNIXVYUZKAAC-OAHLLOKOSA-N 0 0 418.526 3.980 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)CN(Cc1cccnc1)CO3 ZINC000020648851 527124642 /nfs/dbraw/zinc/12/46/42/527124642.db2.gz TVUILFZCHNDEHZ-AFPJDJCSSA-N 0 0 414.417 3.779 50 30 HHEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCCc1ccccc1 ZINC000020558935 527133179 /nfs/dbraw/zinc/13/31/79/527133179.db2.gz SPYYDWOXYIAMLK-HAVVHWLPSA-N 0 0 418.518 3.893 50 30 HHEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1ccccn1 ZINC000020575905 527139372 /nfs/dbraw/zinc/13/93/72/527139372.db2.gz LPWLPECGRXKSBZ-WJDWOHSUSA-N 0 0 415.471 3.768 50 30 HHEARN O=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055167228 527663737 /nfs/dbraw/zinc/66/37/37/527663737.db2.gz VQSKVOMVSVHBHC-QHCPKHFHSA-N 0 0 407.945 3.505 50 30 HHEARN COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br ZINC000001477313 536614238 /nfs/dbraw/zinc/61/42/38/536614238.db2.gz QZKBYCJJLJMWKC-KGENOOAVSA-N 0 0 404.308 3.622 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000000626415 557022761 /nfs/dbraw/zinc/02/27/61/557022761.db2.gz QXRVWQFDFHBSRE-GAJHUEQPSA-N 0 0 419.477 3.935 50 30 HHEARN O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)N=C(NN=Cc2ccco2)S1 ZINC000001107330 557180697 /nfs/dbraw/zinc/18/06/97/557180697.db2.gz WZYNWVLMUUPGDS-UJHWAJGWSA-N 0 0 411.270 3.537 50 30 HHEARN CC1(C)CC2=C(C(=O)C1)[C@H](c1cccc3c1OCO3)C1(O2)C(=O)CC(C)(C)CC1=O ZINC000001190919 557236220 /nfs/dbraw/zinc/23/62/20/557236220.db2.gz PHBYZAYVSKVNEG-FQEVSTJZSA-N 0 0 410.466 3.869 50 30 HHEARN O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1 ZINC000001197623 557238302 /nfs/dbraw/zinc/23/83/02/557238302.db2.gz DLSYZAUVLJMJMW-XQNSMLJCSA-N 0 0 402.479 3.852 50 30 HHEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(OCC)cc2)c(OCC)c1 ZINC000002542796 557355476 /nfs/dbraw/zinc/35/54/76/557355476.db2.gz ISWDYHFLWYIVDT-OEAKJJBVSA-N 0 0 415.515 3.521 50 30 HHEARN N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000002840366 557400621 /nfs/dbraw/zinc/40/06/21/557400621.db2.gz HDICVUDXTLRINE-GOSISDBHSA-N 0 0 419.300 3.622 50 30 HHEARN COc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1 ZINC000002978148 557433932 /nfs/dbraw/zinc/43/39/32/557433932.db2.gz HZYZPPOVDRWDLR-AUEPDCJTSA-N 0 0 407.257 3.934 50 30 HHEARN C=CCNC(=O)N1CCC(c2nc(C)ccc2C(=O)NCc2ccccc2C)CC1 ZINC000034725269 557442385 /nfs/dbraw/zinc/44/23/85/557442385.db2.gz BTQRZDVVIYPTCR-UHFFFAOYSA-N 0 0 406.530 3.703 50 30 HHEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2 ZINC000004178785 557525413 /nfs/dbraw/zinc/52/54/13/557525413.db2.gz DKQUQNCVQISLJA-IBGZPJMESA-N 0 0 402.457 3.735 50 30 HHEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000004365911 557547225 /nfs/dbraw/zinc/54/72/25/557547225.db2.gz XLEZPLUNFXRKRM-HYARGMPZSA-N 0 0 414.870 3.872 50 30 HHEARN CCSc1nc2n(n1)[C@@H](c1ccc(O)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000004436363 557555323 /nfs/dbraw/zinc/55/53/23/557555323.db2.gz VRLTVXOZZQCPHM-KRWDZBQOSA-N 0 0 400.504 3.762 50 30 HHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1 ZINC000004541057 557565134 /nfs/dbraw/zinc/56/51/34/557565134.db2.gz DUYKIVKLZFIBKC-FQEVSTJZSA-N 0 0 405.454 3.762 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] ZINC000004687726 557581130 /nfs/dbraw/zinc/58/11/30/557581130.db2.gz DLKBLTSGAPGIEO-NRFANRHFSA-N 0 0 409.486 3.884 50 30 HHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000004915017 557613607 /nfs/dbraw/zinc/61/36/07/557613607.db2.gz XJHZBVWQPPLCOM-LLVKDONJSA-N 0 0 408.292 3.800 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)c1 ZINC000004987483 557621727 /nfs/dbraw/zinc/62/17/27/557621727.db2.gz KFLKJPQLBMDJKL-BEFAXECRSA-N 0 0 407.466 3.717 50 30 HHEARN CCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC ZINC000005054944 557631708 /nfs/dbraw/zinc/63/17/08/557631708.db2.gz NGZPDEDGPCUSTO-XHIHJMKYSA-N 0 0 406.442 3.603 50 30 HHEARN CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccccc2)c(Br)c1 ZINC000005059616 557632074 /nfs/dbraw/zinc/63/20/74/557632074.db2.gz OMMYUQNEIVTUFG-UHFFFAOYSA-N 0 0 405.292 3.989 50 30 HHEARN CCOC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005061220 557632821 /nfs/dbraw/zinc/63/28/21/557632821.db2.gz SORCGMGOLHXAQI-GFCCVEGCSA-N 0 0 402.266 3.774 50 30 HHEARN Brc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1 ZINC000005286560 557643732 /nfs/dbraw/zinc/64/37/32/557643732.db2.gz COUYIZUHPKEISL-PXLXIMEGSA-N 0 0 413.319 3.882 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000005593649 557663795 /nfs/dbraw/zinc/66/37/95/557663795.db2.gz XYRAZJLBAGEEJL-LJQANCHMSA-N 0 0 405.841 3.909 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005817924 557676179 /nfs/dbraw/zinc/67/61/79/557676179.db2.gz URDNHOLFMKVITJ-QUCCMNQESA-N 0 0 411.429 3.592 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000005883982 557679274 /nfs/dbraw/zinc/67/92/74/557679274.db2.gz WATIDLPBAMAGSL-MRXNPFEDSA-N 0 0 411.483 3.565 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)c(OC)c1 ZINC000006170249 557692632 /nfs/dbraw/zinc/69/26/32/557692632.db2.gz KPMBNYSTTVXBJY-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000006187452 557693514 /nfs/dbraw/zinc/69/35/14/557693514.db2.gz CAQPJGSBSQDWLG-SFHVURJKSA-N 0 0 401.846 3.573 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000006839589 557726295 /nfs/dbraw/zinc/72/62/95/557726295.db2.gz KOPBFJYXCKCAJP-JOCHJYFZSA-N 0 0 419.481 3.705 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C\c2cccc(OC)c2OC)c1=O ZINC000097474771 557809355 /nfs/dbraw/zinc/80/93/55/557809355.db2.gz BXRBGOJTQNIZTB-YFHOEESVSA-N 0 0 404.260 3.764 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@@H]2c1cccnc1 ZINC000008970865 557816860 /nfs/dbraw/zinc/81/68/60/557816860.db2.gz YXAOAHBKJWLIKA-GOSISDBHSA-N 0 0 424.464 3.749 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009015242 557819410 /nfs/dbraw/zinc/81/94/10/557819410.db2.gz NLUBJGSVUDYSMD-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN Cc1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000009331228 557837427 /nfs/dbraw/zinc/83/74/27/557837427.db2.gz PLSVOALVKWSUHD-XYHOIZSOSA-N 0 0 400.891 3.599 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000009349853 557838361 /nfs/dbraw/zinc/83/83/61/557838361.db2.gz YZVYLKFSYHLKHB-FQEVSTJZSA-N 0 0 421.405 3.731 50 30 HHEARN N#Cc1ccc(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(F)c1 ZINC000022849698 557838571 /nfs/dbraw/zinc/83/85/71/557838571.db2.gz ZGCFPKJFJQIEHD-UHFFFAOYSA-N 0 0 411.868 3.719 50 30 HHEARN N#Cc1ccc(F)c(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1 ZINC000022849700 557838613 /nfs/dbraw/zinc/83/86/13/557838613.db2.gz OYCIKNWKZOZYBI-UHFFFAOYSA-N 0 0 411.868 3.719 50 30 HHEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2csc3ccccc23)CC1 ZINC000022912851 557857762 /nfs/dbraw/zinc/85/77/62/557857762.db2.gz IBYYCHZFNVQXSD-KRWDZBQOSA-N 0 0 404.539 3.918 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000019761125 558276320 /nfs/dbraw/zinc/27/63/20/558276320.db2.gz CRZLNFNCDDWOPR-SBUREZEXSA-N 0 0 419.477 3.935 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC#N)c(Cl)c1 ZINC000019898368 558304374 /nfs/dbraw/zinc/30/43/74/558304374.db2.gz RSXCRWLTEHTSBP-IBGZPJMESA-N 0 0 420.852 3.984 50 30 HHEARN N#Cc1c(N)nc2c3c1N[C@](O)(c1ccccc1)[C@H](C#N)[C@@H]3c1cc(Cl)ccc1O2 ZINC000020421406 558361820 /nfs/dbraw/zinc/36/18/20/558361820.db2.gz LNIFHJICZUUVGA-ZWWNWMABSA-N 0 0 415.840 3.837 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1nnc(CC)s1 ZINC000012438657 558410084 /nfs/dbraw/zinc/41/00/84/558410084.db2.gz GBQTUWHDOCWNTL-JICZVTBCSA-N 0 0 402.501 3.605 50 30 HHEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F ZINC000004358143 558446391 /nfs/dbraw/zinc/44/63/91/558446391.db2.gz PVJRSABITIPXEK-UHFFFAOYSA-N 0 0 409.490 3.761 50 30 HHEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1 ZINC000013108612 558514615 /nfs/dbraw/zinc/51/46/15/558514615.db2.gz QKTMOEPWFXYVHM-UCQKPKSFSA-N 0 0 415.446 3.682 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1O ZINC000013482311 558534434 /nfs/dbraw/zinc/53/44/34/558534434.db2.gz SXLZUMBCHUOBQR-CCMJGWDWSA-N 0 0 408.454 3.632 50 30 HHEARN COCCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1 ZINC000004444647 558591860 /nfs/dbraw/zinc/59/18/60/558591860.db2.gz BHQQVFLDROFRHD-MRXNPFEDSA-N 0 0 421.526 3.891 50 30 HHEARN CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3cccs3)C(=O)N2CC)cc1 ZINC000013843780 558597544 /nfs/dbraw/zinc/59/75/44/558597544.db2.gz RAELYXDSJSUXQF-CEVXTBJXSA-N 0 0 406.554 3.992 50 30 HHEARN C[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC1(C#N)CCCCC1 ZINC000014199213 558635408 /nfs/dbraw/zinc/63/54/08/558635408.db2.gz JVGOQNIIRAHSQS-OAHLLOKOSA-N 0 0 412.515 3.643 50 30 HHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C#N)c1C ZINC000004570303 558735307 /nfs/dbraw/zinc/73/53/07/558735307.db2.gz KPXWSAVBPAVHSY-UHFFFAOYSA-N 0 0 417.556 3.910 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cc(=O)[nH]c3ccccc31)CCCCC2 ZINC000015879749 558760446 /nfs/dbraw/zinc/76/04/46/558760446.db2.gz ULETUHHLIOYRRZ-UHFFFAOYSA-N 0 0 421.478 3.526 50 30 HHEARN Cc1ccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)cc1 ZINC000019913116 558777566 /nfs/dbraw/zinc/77/75/66/558777566.db2.gz AXASBSPQBZQIOB-UHFFFAOYSA-N 0 0 405.549 3.651 50 30 HHEARN N#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)c3ccccc23)CCCC1 ZINC000016403123 558790158 /nfs/dbraw/zinc/79/01/58/558790158.db2.gz MKLKJGLANPKHSE-UHFFFAOYSA-N 0 0 401.466 3.799 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016741347 558803532 /nfs/dbraw/zinc/80/35/32/558803532.db2.gz LPIMLDPNABKDSD-FQEVSTJZSA-N 0 0 420.421 3.924 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)c(C)c1 ZINC000017044825 558812969 /nfs/dbraw/zinc/81/29/69/558812969.db2.gz SUUNMDYJHXWDEJ-NRFANRHFSA-N 0 0 424.497 3.794 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccs1 ZINC000017722365 558827744 /nfs/dbraw/zinc/82/77/44/558827744.db2.gz MQVYLBMCUWXOEE-ORAYPTAESA-N 0 0 413.495 3.686 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3OC)C2)cc1 ZINC000018222935 558834166 /nfs/dbraw/zinc/83/41/66/558834166.db2.gz AQOJRIXMLFYRIZ-QRQCRPRQSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1 ZINC000013597490 558846621 /nfs/dbraw/zinc/84/66/21/558846621.db2.gz OXHQWKDAUFNWNW-CSNSTFBHSA-N 0 0 401.463 3.697 50 30 HHEARN CCc1ccc(C2=NN=C(Nc3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1 ZINC000013686796 558855577 /nfs/dbraw/zinc/85/55/77/558855577.db2.gz ZVMVFJRKJZOBSP-UHFFFAOYSA-N 0 0 405.527 3.775 50 30 HHEARN CCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1 ZINC000013763975 558865462 /nfs/dbraw/zinc/86/54/62/558865462.db2.gz VWQWOGOZJJMPPI-UHFFFAOYSA-N 0 0 410.543 3.840 50 30 HHEARN COCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccccc1 ZINC000004696367 558905894 /nfs/dbraw/zinc/90/58/94/558905894.db2.gz HLSPNIHCYOTDRH-WJACMBERSA-N 0 0 414.483 3.660 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000004722082 558925574 /nfs/dbraw/zinc/92/55/74/558925574.db2.gz ZJFCSDACVVLBTD-PXNSSMCTSA-N 0 0 420.509 3.897 50 30 HHEARN CCOC(=O)c1cnn(-c2ccc(C(=O)N(CC#N)Cc3ccccc3)cc2)c1C ZINC000059422346 558936058 /nfs/dbraw/zinc/93/60/58/558936058.db2.gz REYXPYPPUWUHIO-UHFFFAOYSA-N 0 0 402.454 3.523 50 30 HHEARN N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1 ZINC000022997247 558982377 /nfs/dbraw/zinc/98/23/77/558982377.db2.gz WDZFQUXCPJXUBO-UHFFFAOYSA-N 0 0 406.511 3.537 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(C)cc1 ZINC000004736454 559035816 /nfs/dbraw/zinc/03/58/16/559035816.db2.gz JYTHHKIOGGMHRK-LBPRGKRZSA-N 0 0 400.533 3.719 50 30 HHEARN Cc1ccc(Cl)cc1NC1=NC(=S)N(CCN2CCOCC2)C12CCCCC2 ZINC000033295373 559047374 /nfs/dbraw/zinc/04/73/74/559047374.db2.gz BJRPOLCPUHIXHG-UHFFFAOYSA-N 0 0 421.010 3.904 50 30 HHEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C ZINC000004795145 559066306 /nfs/dbraw/zinc/06/63/06/559066306.db2.gz QVAVBSCRVUQKMI-SLDJAQPHSA-N 0 0 410.565 3.668 50 30 HHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC ZINC000009491215 559075980 /nfs/dbraw/zinc/07/59/80/559075980.db2.gz SRLLREUJIHWJIZ-UHFFFAOYSA-N 0 0 421.413 3.641 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 ZINC000100084627 559129709 /nfs/dbraw/zinc/12/97/09/559129709.db2.gz JZAGDTBLZBMHHR-FQEVSTJZSA-N 0 0 417.527 3.665 50 30 HHEARN CC(=O)N(c1nc(CSc2nc(N)c(C#N)cc2C#N)cs1)c1ccccc1 ZINC000014199127 559156288 /nfs/dbraw/zinc/15/62/88/559156288.db2.gz DYKYSZXYLSECBQ-UHFFFAOYSA-N 0 0 406.496 3.841 50 30 HHEARN CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@](C)(C#N)C2CC2)s1 ZINC000004843435 559171877 /nfs/dbraw/zinc/17/18/77/559171877.db2.gz GLHAENZTVUDSPY-SFHVURJKSA-N 0 0 403.533 3.581 50 30 HHEARN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c1 ZINC000072333064 559179256 /nfs/dbraw/zinc/17/92/56/559179256.db2.gz CFKHAGWKARTTQM-IVZQSRNASA-N 0 0 402.454 3.711 50 30 HHEARN CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1 ZINC000004859896 559192753 /nfs/dbraw/zinc/19/27/53/559192753.db2.gz ZTIWLKCOHDOTGH-HXUWFJFHSA-N 0 0 413.525 3.832 50 30 HHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc(O)cc1)sc1c2CCC1 ZINC000005017254 559228607 /nfs/dbraw/zinc/22/86/07/559228607.db2.gz LETWDUUCKJFIIE-UHFFFAOYSA-N 0 0 413.524 3.569 50 30 HHEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000005030744 559230830 /nfs/dbraw/zinc/23/08/30/559230830.db2.gz SDIZYLRVHVILRT-VULFUBBASA-N 0 0 410.437 3.572 50 30 HHEARN COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1C ZINC000005130646 559249252 /nfs/dbraw/zinc/24/92/52/559249252.db2.gz LYFVUIDCCANNDA-UHFFFAOYSA-N 0 0 421.526 3.838 50 30 HHEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000005130026 559249314 /nfs/dbraw/zinc/24/93/14/559249314.db2.gz MFPFXUHIMPGOQP-OAHLLOKOSA-N 0 0 413.499 3.650 50 30 HHEARN COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O ZINC000100648469 559249671 /nfs/dbraw/zinc/24/96/71/559249671.db2.gz YVDSOGRWEOYYED-XMHCIUCPSA-N 0 0 419.481 3.648 50 30 HHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859781 559263402 /nfs/dbraw/zinc/26/34/02/559263402.db2.gz LHSZKVWZGYCGII-HWYZMAPZSA-N 0 0 408.451 3.646 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)o1 ZINC000000797775 559279868 /nfs/dbraw/zinc/27/98/68/559279868.db2.gz YMLZMICHQYBXJJ-HNNXBMFYSA-N 0 0 400.228 3.784 50 30 HHEARN COc1cc(CN=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O ZINC000031854363 560089561 /nfs/dbraw/zinc/08/95/61/560089561.db2.gz POQVSPHJDYXGDL-OCKHKDLRSA-N 0 0 400.416 3.887 50 30 biogenic,in-vitro HHEARN C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccc(OC)cc1 ZINC000005208998 560538735 /nfs/dbraw/zinc/53/87/35/560538735.db2.gz MZJSKVUFOZXAPD-HOTGVXAUSA-N 0 0 400.548 3.736 50 30 HHEARN COC(=O)/C=C1/S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000005274638 560561405 /nfs/dbraw/zinc/56/14/05/560561405.db2.gz GUWRBZNDTJMLID-OYPKHVMMSA-N 0 0 419.506 3.899 50 30 HHEARN O=C1CCCC2=Nc3ncnn3[C@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C12 ZINC000005306451 560563510 /nfs/dbraw/zinc/56/35/10/560563510.db2.gz TWYCRJVDKNLPDK-JOCHJYFZSA-N 0 0 409.453 3.548 50 30 HHEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1 ZINC000005345850 560570183 /nfs/dbraw/zinc/57/01/83/560570183.db2.gz CSCPYNOPKWUGHQ-GOSISDBHSA-N 0 0 402.410 3.780 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 ZINC000005408609 560583675 /nfs/dbraw/zinc/58/36/75/560583675.db2.gz MWKUSLOEFBCAIM-HXUWFJFHSA-N 0 0 421.453 3.543 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2ccc(Cl)cc2c1=O ZINC000005449864 560588505 /nfs/dbraw/zinc/58/85/05/560588505.db2.gz UZFIWEBFMCIADU-GFCCVEGCSA-N 0 0 403.891 3.626 50 30 HHEARN C=CCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000004484641 560606313 /nfs/dbraw/zinc/60/63/13/560606313.db2.gz KOKWDOGIAVEJCZ-UHFFFAOYSA-N 0 0 414.918 3.842 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3[C@@H](C)CC)cc2C1=O ZINC000005569841 560617073 /nfs/dbraw/zinc/61/70/73/560617073.db2.gz BQEUQNFZXNCCFS-HNNXBMFYSA-N 0 0 420.465 3.778 50 30 HHEARN O=C(C[C@H](c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccn1 ZINC000005604203 560629704 /nfs/dbraw/zinc/62/97/04/560629704.db2.gz IPTCFOUGLSEZCK-GOSISDBHSA-N 0 0 400.390 3.533 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2o1 ZINC000004519841 560735730 /nfs/dbraw/zinc/73/57/30/560735730.db2.gz VKCGLONEKBBUNS-UHFFFAOYSA-N 0 0 412.500 3.768 50 30 HHEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-] ZINC000018007063 560742017 /nfs/dbraw/zinc/74/20/17/560742017.db2.gz WCEWQELAVHZBPJ-CQSZACIVSA-N 0 0 406.261 3.819 50 30 HHEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)CCOc1ccccc1 ZINC000100874128 560761386 /nfs/dbraw/zinc/76/13/86/560761386.db2.gz FOIQBRSRJPCRRY-FCQUAONHSA-N 0 0 410.495 3.962 50 30 HHEARN C=CCn1c2ccc(F)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100874410 560761437 /nfs/dbraw/zinc/76/14/37/560761437.db2.gz IARRQGVUAOCWEF-XDOYNYLZSA-N 0 0 402.447 3.795 50 30 HHEARN Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1 ZINC000100902429 560762342 /nfs/dbraw/zinc/76/23/42/560762342.db2.gz SCCVBVDBZZPXOQ-OOADYSHXSA-N 0 0 420.943 3.564 50 30 HHEARN O=C1c2ccccc2C2=C1[C@H](c1c(Cl)cccc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201134 560783212 /nfs/dbraw/zinc/78/32/12/560783212.db2.gz GIFYMSSQVNGXEC-ZDUSSCGKSA-N 0 0 412.232 3.535 50 30 HHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(N(C)C)cc1 ZINC000101284943 560790577 /nfs/dbraw/zinc/79/05/77/560790577.db2.gz OHISWYPLMNIBRD-HXUWFJFHSA-N 0 0 412.538 3.932 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000102430014 560810904 /nfs/dbraw/zinc/81/09/04/560810904.db2.gz ZINSOJHKNWVOPZ-JBCNATCCSA-N 0 0 418.424 3.851 50 30 HHEARN CCC(=O)Nc1ccccc1C(=O)OC/C(=N/O)c1ccc(Br)cc1 ZINC000102519814 560815637 /nfs/dbraw/zinc/81/56/37/560815637.db2.gz ZMJABOCYWBVMKQ-PGMHBOJBSA-N 0 0 405.248 3.833 50 30 HHEARN O=C(Nc1ccccc1C(=O)OC/C(=N\O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000102519907 560815684 /nfs/dbraw/zinc/81/56/84/560815684.db2.gz JEWFHYKKZYTMPZ-HIXSDJFHSA-N 0 0 419.393 3.882 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1 ZINC000102523594 560816083 /nfs/dbraw/zinc/81/60/83/560816083.db2.gz SECHBYVDDGOTOA-MRJHHRETSA-N 0 0 400.434 3.712 50 30 HHEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000102576885 560816750 /nfs/dbraw/zinc/81/67/50/560816750.db2.gz CQLOXAKHFMNZFR-VFAFWLKOSA-N 0 0 412.964 3.522 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102607794 560818881 /nfs/dbraw/zinc/81/88/81/560818881.db2.gz CQRBUDGCVDTGNX-LFVOPCPISA-N 0 0 422.368 3.949 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000102718001 560823365 /nfs/dbraw/zinc/82/33/65/560823365.db2.gz QJSGXVQOTPSLAE-MRJHHRETSA-N 0 0 409.482 3.634 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1F ZINC000102748421 560824326 /nfs/dbraw/zinc/82/43/26/560824326.db2.gz VXNSWCWFFOLFOT-WOOAAIBNSA-N 0 0 424.453 3.913 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1F ZINC000102748423 560824365 /nfs/dbraw/zinc/82/43/65/560824365.db2.gz VXNSWCWFFOLFOT-LFVOPCPISA-N 0 0 424.453 3.913 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000102800492 560828479 /nfs/dbraw/zinc/82/84/79/560828479.db2.gz RVJDXSPBZSXHFU-JBCNATCCSA-N 0 0 408.498 3.519 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccncc1 ZINC000013956779 560831017 /nfs/dbraw/zinc/83/10/17/560831017.db2.gz NTQPNVDHQHTCNE-CYBMUJFWSA-N 0 0 400.533 3.719 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102859988 560831307 /nfs/dbraw/zinc/83/13/07/560831307.db2.gz JCAVWZDUIZNPEG-RXTQHAMCSA-N 0 0 421.493 3.858 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102860843 560831671 /nfs/dbraw/zinc/83/16/71/560831671.db2.gz PPNVKGDJWISGKM-YDJIHCHBSA-N 0 0 405.406 3.616 50 30 HHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102879743 560833657 /nfs/dbraw/zinc/83/36/57/560833657.db2.gz JGJSXCGGDIOBRF-YDJIHCHBSA-N 0 0 417.417 3.688 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 ZINC000102884606 560834047 /nfs/dbraw/zinc/83/40/47/560834047.db2.gz CXGUPVOLECBVML-SELCWUDQSA-N 0 0 401.484 3.603 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102897325 560834829 /nfs/dbraw/zinc/83/48/29/560834829.db2.gz XZUHRGZNFRLHHY-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN O=C(Nc1ccccc1)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1ccc(O)cc1 ZINC000044859098 560897548 /nfs/dbraw/zinc/89/75/48/560897548.db2.gz FRFDYNTWMSPDSN-OAQYLSRUSA-N 0 0 400.438 3.863 50 30 HHEARN COC(=O)c1ccc(C(=O)OC)c(NC=CC(=O)c2ccc(Br)cc2)c1 ZINC000044843450 560897723 /nfs/dbraw/zinc/89/77/23/560897723.db2.gz TVWPPSLZHXVAPP-MDZDMXLPSA-N 0 0 418.243 3.831 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccccc2C)NCc2ccncc2)cc(OC)c1 ZINC000045940194 568421675 /nfs/dbraw/zinc/42/16/75/568421675.db2.gz UQQRUVVYMHFCDN-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)c1 ZINC000046126236 568428571 /nfs/dbraw/zinc/42/85/71/568428571.db2.gz IDWJISSTJFKDHS-UHFFFAOYSA-N 0 0 402.454 3.825 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(OC)cc2)cc1 ZINC000046126033 568428609 /nfs/dbraw/zinc/42/86/09/568428609.db2.gz ALIZWAJZWPNSJH-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)c1 ZINC000046126487 568428674 /nfs/dbraw/zinc/42/86/74/568428674.db2.gz WHQWUWFQCPBMGG-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)cc1 ZINC000046129422 568429136 /nfs/dbraw/zinc/42/91/36/568429136.db2.gz KRWVAUYWWKFZRT-QGZVFWFLSA-N 0 0 420.282 3.965 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2C)ccc1C ZINC000046130095 568429228 /nfs/dbraw/zinc/42/92/28/568429228.db2.gz UKZWAIYYALGKML-HXUWFJFHSA-N 0 0 422.529 3.947 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@H]1CCCO1 ZINC000046131202 568429404 /nfs/dbraw/zinc/42/94/04/568429404.db2.gz WAWBFEHTHLDXPJ-HXUWFJFHSA-N 0 0 422.529 3.893 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2C)c1 ZINC000046131677 568429515 /nfs/dbraw/zinc/42/95/15/568429515.db2.gz SNYHDLVDLJYCMF-FQEVSTJZSA-N 0 0 408.502 3.639 50 30 HHEARN COc1cccc(O[C@@H]2C(=O)N(CCc3csc(C)n3)[C@@H]2c2ccc(C#N)cc2)c1 ZINC000048289939 568435135 /nfs/dbraw/zinc/43/51/35/568435135.db2.gz ASXIDVDERQOYDK-YADHBBJMSA-N 0 0 419.506 3.905 50 30 HHEARN CCn1c2ccccc2nc1SCC(=O)Nc1c(C#N)cnn1-c1ccccc1 ZINC000048310874 568436765 /nfs/dbraw/zinc/43/67/65/568436765.db2.gz QHYMXVUGRODIEO-UHFFFAOYSA-N 0 0 402.483 3.844 50 30 HHEARN CN(C)c1ncccc1CNC(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 ZINC000048317898 568438098 /nfs/dbraw/zinc/43/80/98/568438098.db2.gz QSXPCPFEZAENAQ-UHFFFAOYSA-N 0 0 401.470 3.920 50 30 HHEARN Cc1ccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)cc1F ZINC000049420981 568450353 /nfs/dbraw/zinc/45/03/53/568450353.db2.gz NXIPHKDSVJPAAW-UHFFFAOYSA-N 0 0 422.441 3.863 50 30 HHEARN COc1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1Cl ZINC000113482626 568451241 /nfs/dbraw/zinc/45/12/41/568451241.db2.gz KEZPZIGMXWBWKS-INIZCTEOSA-N 0 0 414.874 3.663 50 30 HHEARN COc1cc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)ccc1O ZINC000000677892 568461283 /nfs/dbraw/zinc/46/12/83/568461283.db2.gz SIKVHNWRWQWVEE-QGZVFWFLSA-N 0 0 418.243 3.652 50 30 HHEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2c(c1)OCO2 ZINC000003178274 568477980 /nfs/dbraw/zinc/47/79/80/568477980.db2.gz UGNVJCMHBQDIBL-UHFFFAOYSA-N 0 0 411.870 3.909 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796018 568481249 /nfs/dbraw/zinc/48/12/49/568481249.db2.gz QHVWLNLVYIXXIS-OAQYLSRUSA-N 0 0 419.433 3.815 50 30 HHEARN COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000000803858 568484345 /nfs/dbraw/zinc/48/43/45/568484345.db2.gz KFXXLZDGBCDODH-UHFFFAOYSA-N 0 0 400.403 3.925 50 30 HHEARN CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000801606 568484765 /nfs/dbraw/zinc/48/47/65/568484765.db2.gz RMUCEPOSQSLYKU-HXUWFJFHSA-N 0 0 404.422 3.852 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OCc1ccccc1 ZINC000012348226 568496019 /nfs/dbraw/zinc/49/60/19/568496019.db2.gz OTDSUTZSJDTDPJ-QFIPXVFZSA-N 0 0 402.454 3.888 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O ZINC000002861716 568508951 /nfs/dbraw/zinc/50/89/51/568508951.db2.gz BROVMOYMMPJKHP-UHFFFAOYSA-N 0 0 414.508 3.965 50 30 HHEARN C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000002891951 568510035 /nfs/dbraw/zinc/51/00/35/568510035.db2.gz ULPGFUDYPKLBSS-AQTBWJFISA-N 0 0 410.495 3.921 50 30 HHEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCCC)C2=C1C(=O)CC(C)(C)C2 ZINC000020069812 568587095 /nfs/dbraw/zinc/58/70/95/568587095.db2.gz BDGKNPSRPQMEOB-IBGZPJMESA-N 0 0 402.457 3.879 50 30 HHEARN COC(=O)c1cc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000095471420 568626536 /nfs/dbraw/zinc/62/65/36/568626536.db2.gz DCNNZBKUIPDPCF-CIAFOILYSA-N 0 0 403.822 3.622 50 30 HHEARN COc1cc(N=C2NC(=O)SC2=Cc2ccc3c(c2)n(C)c(=O)n3C)cc(OC)c1 ZINC000095474274 568629051 /nfs/dbraw/zinc/62/90/51/568629051.db2.gz GAETVDSGEFRWBY-QGMBQPNBSA-N 0 0 424.482 3.626 50 30 HHEARN COc1ccc(CCc2nnc(NC(=O)Cc3csc(-n4cccc4)n3)[nH]2)cc1 ZINC000095478995 568632159 /nfs/dbraw/zinc/63/21/59/568632159.db2.gz XIPXZDJLJQCRBU-UHFFFAOYSA-N 0 0 408.487 3.676 50 30 HHEARN CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1 ZINC000095939173 568661286 /nfs/dbraw/zinc/66/12/86/568661286.db2.gz GDUABCBXLVHPQK-WBVHZDCISA-N 0 0 419.909 3.568 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3ccccn3)c(=O)oc2c1 ZINC000096115668 568695208 /nfs/dbraw/zinc/69/52/08/568695208.db2.gz GKGJCNKUHNTBAG-UHFFFAOYSA-N 0 0 406.482 3.743 50 30 biogenic HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC ZINC000229944300 568715982 /nfs/dbraw/zinc/71/59/82/568715982.db2.gz AZSRKVIHKAFTKV-JYYJXNPCSA-N 0 0 422.481 3.935 50 30 HHEARN COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)o2)c(OC)c1 ZINC000021571971 568719075 /nfs/dbraw/zinc/71/90/75/568719075.db2.gz UPOOJJPMFAFSOZ-GFCCVEGCSA-N 0 0 410.455 3.745 50 30 HHEARN CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000012421189 568720102 /nfs/dbraw/zinc/72/01/02/568720102.db2.gz VZAUXJFJHQHAJR-UHFFFAOYSA-N 0 0 402.520 3.846 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccccc1 ZINC000012421069 568720744 /nfs/dbraw/zinc/72/07/44/568720744.db2.gz ASEDIVBRGIXZRZ-UHFFFAOYSA-N 0 0 422.510 4.000 50 30 HHEARN COc1ccccc1N1C(=O)N(Cc2cccc(C#N)c2)c2ccccc2S1(=O)=O ZINC000021658087 568734923 /nfs/dbraw/zinc/73/49/23/568734923.db2.gz BIZGYHNIBMSMFK-UHFFFAOYSA-N 0 0 419.462 3.902 50 30 HHEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000021763217 568752016 /nfs/dbraw/zinc/75/20/16/568752016.db2.gz DGNJQCLJARHBAZ-UHFFFAOYSA-N 0 0 417.534 3.654 50 30 HHEARN C=CCn1c(C2CC2)nn(CN(CC(=O)OC)Cc2ccc(Cl)cc2)c1=S ZINC000096747838 568764377 /nfs/dbraw/zinc/76/43/77/568764377.db2.gz DFPNGVQFYMVSGI-UHFFFAOYSA-N 0 0 406.939 3.764 50 30 HHEARN COC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 ZINC000001047968 568764616 /nfs/dbraw/zinc/76/46/16/568764616.db2.gz SEZZSVHPUQLTGN-UHFFFAOYSA-N 0 0 411.405 3.994 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C\c1nc2ccccc2o1)c1cccc(Cl)c1 ZINC000096940696 568765549 /nfs/dbraw/zinc/76/55/49/568765549.db2.gz SNARPPXBTZIIRV-KTKRTIGZSA-N 0 0 409.829 3.984 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001071150 568765636 /nfs/dbraw/zinc/76/56/36/568765636.db2.gz NGIHSBYFGWEWRI-UYAOXDASSA-N 0 0 422.437 3.661 50 30 HHEARN COC(=O)[C@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@@H]1c1ccc(OC)cc1 ZINC000001080006 568767508 /nfs/dbraw/zinc/76/75/08/568767508.db2.gz JWSWEBNFSXSIMS-XMSQKQJNSA-N 0 0 411.454 3.554 50 30 HHEARN Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccccc2F)cc1 ZINC000002618980 568786509 /nfs/dbraw/zinc/78/65/09/568786509.db2.gz BNNMWFDBTGWZQM-UHFFFAOYSA-N 0 0 409.490 3.846 50 30 HHEARN Cc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)nn1C ZINC000002781595 568808371 /nfs/dbraw/zinc/80/83/71/568808371.db2.gz OIMBUSLHFAYFDI-LLVKDONJSA-N 0 0 401.492 3.973 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000005860856 568826269 /nfs/dbraw/zinc/82/62/69/568826269.db2.gz BBPCRZZFPMHVGJ-MRXNPFEDSA-N 0 0 411.483 3.564 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005923918 568829853 /nfs/dbraw/zinc/82/98/53/568829853.db2.gz ZCKNMMFKKKFMFP-HNNXBMFYSA-N 0 0 412.471 3.745 50 30 HHEARN CCc1c(C)sc2nc(Sc3ccc(C#N)cn3)n(C[C@H]3CCCO3)c(=O)c12 ZINC000012522650 568842225 /nfs/dbraw/zinc/84/22/25/568842225.db2.gz WNTBHYSVDMSKNE-CQSZACIVSA-N 0 0 412.540 3.926 50 30 HHEARN COC(=O)c1ccc(Cl)cc1NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000334158048 568862790 /nfs/dbraw/zinc/86/27/90/568862790.db2.gz LIHIHJXHVITXIV-UHFFFAOYSA-N 0 0 411.266 3.995 50 30 HHEARN CCCN1C(=O)[C@@](NC(=O)c2ccccc2C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000003629219 568864943 /nfs/dbraw/zinc/86/49/43/568864943.db2.gz OSOXSOJKSBEXEX-OAQYLSRUSA-N 0 0 422.447 3.921 50 30 HHEARN C=CCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 ZINC000003645218 568865935 /nfs/dbraw/zinc/86/59/35/568865935.db2.gz POEWHRUMGJZCRB-UHFFFAOYSA-N 0 0 413.421 3.574 50 30 HHEARN C#CCOc1ccc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Br ZINC000003667657 568867224 /nfs/dbraw/zinc/86/72/24/568867224.db2.gz ZRYWOOHNGBMVKW-VBKFSLOCSA-N 0 0 419.344 3.851 50 30 HHEARN CCOc1ccccc1Nc1nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s1 ZINC000003314883 568879214 /nfs/dbraw/zinc/87/92/14/568879214.db2.gz CNESDHQEANMEQP-GOSISDBHSA-N 0 0 405.549 3.827 50 30 HHEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(cc1C#N)CCCC3)CC2 ZINC000004075038 568882107 /nfs/dbraw/zinc/88/21/07/568882107.db2.gz LTTUNKBENLCWDC-UHFFFAOYSA-N 0 0 423.538 3.526 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N[C@H]1CCCc2ccccc21 ZINC000003393920 568894965 /nfs/dbraw/zinc/89/49/65/568894965.db2.gz QMQSIMVNPMUXSG-IBGZPJMESA-N 0 0 405.523 3.868 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(F)c(F)cc1Cl ZINC000003450560 568905527 /nfs/dbraw/zinc/90/55/27/568905527.db2.gz XRGILAMWAPYXLM-UHFFFAOYSA-N 0 0 400.790 3.667 50 30 HHEARN N#Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1Cl ZINC000003483225 568908643 /nfs/dbraw/zinc/90/86/43/568908643.db2.gz LKCVSHSIYPYPLG-UHFFFAOYSA-N 0 0 423.812 3.852 50 30 HHEARN COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000004135013 568915761 /nfs/dbraw/zinc/91/57/61/568915761.db2.gz DBBNKUURCSUUJZ-UHFFFAOYSA-N 0 0 413.524 3.802 50 30 HHEARN COC(=O)COc1cccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c1 ZINC000217857431 568916551 /nfs/dbraw/zinc/91/65/51/568916551.db2.gz ZPGNNOSVVNXVGO-INIZCTEOSA-N 0 0 408.406 3.548 50 30 biogenic HHEARN COC(=O)c1cccc(NC(=NCc2ccncc2)NC(=O)c2cccc(Cl)c2)c1 ZINC000045939525 568920958 /nfs/dbraw/zinc/92/09/58/568920958.db2.gz IQQXWLKYVLWQCH-UHFFFAOYSA-N 0 0 422.872 3.729 50 30 HHEARN C#CCN(Cc1ccco1)C(=O)c1cc(Cl)ccc1OC1CCN(C(C)=O)CC1 ZINC000076871604 568923300 /nfs/dbraw/zinc/92/33/00/568923300.db2.gz IZBWHDCWSSSMGG-UHFFFAOYSA-N 0 0 414.889 3.598 50 30 HHEARN CN1C(=O)/C(=C/c2ccc(C#N)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000001413694 568933520 /nfs/dbraw/zinc/93/35/20/568933520.db2.gz MKMVVYYHNFVQRU-NJMAKWBESA-N 0 0 404.495 3.629 50 30 HHEARN C=CCOc1ccccc1C(=O)N1CCC[C@H](c2nccn2Cc2ccncc2)C1 ZINC000095509797 568936201 /nfs/dbraw/zinc/93/62/01/568936201.db2.gz GYHKCJQOPAKIPE-FQEVSTJZSA-N 0 0 402.498 3.911 50 30 HHEARN CC(=O)O/N=C1/c2cc([N+](=O)[O-])ccc2N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000004051710 568936612 /nfs/dbraw/zinc/93/66/12/568936612.db2.gz FNGSPYRVOWOQBT-SILNSSARSA-N 0 0 408.197 3.716 50 30 HHEARN COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000001430132 568939683 /nfs/dbraw/zinc/93/96/83/568939683.db2.gz LALQTMLARQLMOK-RBUKOAKNSA-N 0 0 420.509 3.897 50 30 HHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2I)n1 ZINC000001430831 568939739 /nfs/dbraw/zinc/93/97/39/568939739.db2.gz KFKJCBAHWLMNME-UHFFFAOYSA-N 0 0 423.279 3.906 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1 ZINC000004312668 568961071 /nfs/dbraw/zinc/96/10/71/568961071.db2.gz BNWPGURVQQYTIV-LJQANCHMSA-N 0 0 406.463 3.930 50 30 HHEARN COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2 ZINC000004275231 568962233 /nfs/dbraw/zinc/96/22/33/568962233.db2.gz UOCUMCHXCZGENY-UHFFFAOYSA-N 0 0 405.479 3.938 50 30 HHEARN Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000007989182 568966296 /nfs/dbraw/zinc/96/62/96/568966296.db2.gz MXQNOOWUHRQXLJ-UHFFFAOYSA-N 0 0 419.554 3.982 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1cccc(F)c1 ZINC000008132265 568976725 /nfs/dbraw/zinc/97/67/25/568976725.db2.gz ANNQXTZVMZBJFK-INIZCTEOSA-N 0 0 415.490 3.972 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000008346015 568978590 /nfs/dbraw/zinc/97/85/90/568978590.db2.gz BUUKSFSDYNCLQG-MRXNPFEDSA-N 0 0 415.490 3.972 50 30 HHEARN C=CCc1ccc(OCc2cc(=O)n3cc(Br)ccc3n2)c(OC)c1 ZINC000008428299 568978870 /nfs/dbraw/zinc/97/88/70/568978870.db2.gz WNAPIIXWAKVAAJ-UHFFFAOYSA-N 0 0 401.260 3.773 50 30 HHEARN Cc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)co2)c(C)c1 ZINC000012809495 568979956 /nfs/dbraw/zinc/97/99/56/568979956.db2.gz ZZOZBBJIVKAQSU-HSZRJFAPSA-N 0 0 400.438 3.797 50 30 HHEARN CCOc1ccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000085409100 568985931 /nfs/dbraw/zinc/98/59/31/568985931.db2.gz SGDZPIVDNHXHKS-SFHVURJKSA-N 0 0 404.426 3.516 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000001467472 568991847 /nfs/dbraw/zinc/99/18/47/568991847.db2.gz JIDDYMROHACUJI-FQEVSTJZSA-N 0 0 403.438 3.519 50 30 HHEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000012196193 568993571 /nfs/dbraw/zinc/99/35/71/568993571.db2.gz CLZCSMITLPSWTC-VGOFRKELSA-N 0 0 418.965 3.700 50 30 HHEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccco2)n1-c1ccc(F)cc1 ZINC000012243251 568994179 /nfs/dbraw/zinc/99/41/79/568994179.db2.gz DAHYJFHDVACBTP-UHFFFAOYSA-N 0 0 406.870 3.817 50 30 HHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(C#N)c2)cc1OC ZINC000012788680 568996272 /nfs/dbraw/zinc/99/62/72/568996272.db2.gz UUNXNWDUELTQAJ-NRFANRHFSA-N 0 0 406.482 3.953 50 30 HHEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3C3CC3)sc2C1 ZINC000008395738 568999587 /nfs/dbraw/zinc/99/95/87/568999587.db2.gz AJEHBLVIVOFSTO-LLVKDONJSA-N 0 0 416.576 3.823 50 30 HHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@@H](O)c3ccccc3)c(C)c12 ZINC000013626624 569000354 /nfs/dbraw/zinc/00/03/54/569000354.db2.gz REHAELGMWIKJKD-HXUWFJFHSA-N 0 0 421.493 3.757 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C1=O ZINC000013880791 569000987 /nfs/dbraw/zinc/00/09/87/569000987.db2.gz HJKMSPHQNIELIT-XDHOZWIPSA-N 0 0 408.479 3.859 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc(O)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000016726665 569005449 /nfs/dbraw/zinc/00/54/49/569005449.db2.gz UNXAUERMXAITON-IBGZPJMESA-N 0 0 409.467 3.657 50 30 HHEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000001127891 569006381 /nfs/dbraw/zinc/00/63/81/569006381.db2.gz CNGFUDZJROHLLE-QGZVFWFLSA-N 0 0 401.825 3.831 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(C)c1 ZINC000002445960 569007387 /nfs/dbraw/zinc/00/73/87/569007387.db2.gz OLXSPIYZRNJPFN-UHFFFAOYSA-N 0 0 422.510 3.942 50 30 HHEARN CCCCOc1ccc(CNC(=S)NN=Cc2ccc(OC)c(OC)c2)cc1 ZINC000015986038 569025306 /nfs/dbraw/zinc/02/53/06/569025306.db2.gz XXZTZNTYHILNJT-UHFFFAOYSA-N 0 0 401.532 3.881 50 30 aggregator HHEARN O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000016385758 569040393 /nfs/dbraw/zinc/04/03/93/569040393.db2.gz ZLHIJBFOOCOOAR-CNHKJKLMSA-N 0 0 407.611 3.786 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)N(CCOC)CC(=O)Nc2cccc(C)c2C)cc1 ZINC000016010549 569046784 /nfs/dbraw/zinc/04/67/84/569046784.db2.gz RNMIWAIIQFTIQW-SDNWHVSQSA-N 0 0 422.525 3.995 50 30 HHEARN C=CCn1c(S[C@@H](C(=O)OC)c2cccnc2)nc2cc(Cl)ccc2c1=O ZINC000089396384 569059202 /nfs/dbraw/zinc/05/92/02/569059202.db2.gz JGFAFBWOHMSAJX-MRXNPFEDSA-N 0 0 401.875 3.637 50 30 HHEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)ccc43)CC2)cc1 ZINC000064473664 569063799 /nfs/dbraw/zinc/06/37/99/569063799.db2.gz BJVVZLDYNFOFKY-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN CC1(C)CC(=O)C(=CNc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C(=O)C1 ZINC000006600632 569069382 /nfs/dbraw/zinc/06/93/82/569069382.db2.gz VKQYQDJZHUZJBA-UHFFFAOYSA-N 0 0 424.950 3.769 50 30 HHEARN N#CC1(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)CCCCC1 ZINC000006607749 569071797 /nfs/dbraw/zinc/07/17/97/569071797.db2.gz ZHCZOCBDHFGVRJ-UHFFFAOYSA-N 0 0 403.438 3.994 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1 ZINC000006624097 569075454 /nfs/dbraw/zinc/07/54/54/569075454.db2.gz SJTYESJQWOBIDO-UHFFFAOYSA-N 0 0 420.465 3.727 50 30 biogenic HHEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1 ZINC000006670015 569084553 /nfs/dbraw/zinc/08/45/53/569084553.db2.gz LVJXCXHDFQPPBL-UHFFFAOYSA-N 0 0 408.465 3.921 50 30 HHEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)c1 ZINC000006732795 569103833 /nfs/dbraw/zinc/10/38/33/569103833.db2.gz PVXZSBJSTDCDEU-NRFANRHFSA-N 0 0 405.450 3.858 50 30 HHEARN N#Cc1ccc(C(=O)N2CCN(c3ccc(-c4noc(C5CC5)n4)cc3)CC2)c(F)c1 ZINC000064889496 569115977 /nfs/dbraw/zinc/11/59/77/569115977.db2.gz CCCXMELGYFKYTB-UHFFFAOYSA-N 0 0 417.444 3.587 50 30 HHEARN Cc1cccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)c1 ZINC000065255436 569207728 /nfs/dbraw/zinc/20/77/28/569207728.db2.gz OHIFIFBAEWSJRK-UHFFFAOYSA-N 0 0 404.451 3.724 50 30 HHEARN CCOc1ccccc1NC(=O)[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1 ZINC000007045831 569211033 /nfs/dbraw/zinc/21/10/33/569211033.db2.gz WWCXAFAXERRGCP-SFHVURJKSA-N 0 0 405.483 3.801 50 30 HHEARN COc1ccc(-c2cc3n(n2)CCCN(C(=O)Nc2cccc(C#N)c2)C3)cc1OC ZINC000065270282 569214019 /nfs/dbraw/zinc/21/40/19/569214019.db2.gz RYDWACVLAZPPFJ-UHFFFAOYSA-N 0 0 417.469 3.877 50 30 HHEARN Cc1cc(C)n(Cc2cccc(C(N)=NOCc3cc4c(c(Cl)c3)OCO4)c2)n1 ZINC000065500398 569232564 /nfs/dbraw/zinc/23/25/64/569232564.db2.gz VEJRZOWLCVTHCK-UHFFFAOYSA-N 0 0 412.877 3.767 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000007407338 569236916 /nfs/dbraw/zinc/23/69/16/569236916.db2.gz HDLOIFUBSXIWAB-INIZCTEOSA-N 0 0 401.470 3.949 50 30 HHEARN CCOc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000037189606 569239927 /nfs/dbraw/zinc/23/99/27/569239927.db2.gz DQJDLNMNVSKOGD-UHFFFAOYSA-N 0 0 424.570 3.658 50 30 HHEARN N#Cc1cccnc1NCc1cccc(C(=O)N[C@@H]2c3ccccc3CC[C@H]2CO)c1 ZINC000170611723 569245556 /nfs/dbraw/zinc/24/55/56/569245556.db2.gz VWFWXZRKTPIDAS-GMAHTHKFSA-N 0 0 412.493 3.591 50 30 HHEARN C=CCCS(=O)(=O)N(Cc1ccccn1)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 ZINC000170611315 569245649 /nfs/dbraw/zinc/24/56/49/569245649.db2.gz AKTZTLHYRMSSSB-IBGZPJMESA-N 0 0 423.579 3.579 50 30 HHEARN Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O ZINC000016840882 569263764 /nfs/dbraw/zinc/26/37/64/569263764.db2.gz WRSSTSPYUQVYPQ-UHFFFAOYSA-N 0 0 415.478 3.531 50 30 HHEARN C[C@H]1Sc2ccc(C(=O)Nc3cc(C#N)cc([N+](=O)[O-])c3Cl)cc2NC1=O ZINC000089919861 569268682 /nfs/dbraw/zinc/26/86/82/569268682.db2.gz YVJKBFNLMRFSOB-MRVPVSSYSA-N 0 0 402.819 3.805 50 30 HHEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1COc1ccccc1C ZINC000017088534 569273986 /nfs/dbraw/zinc/27/39/86/569273986.db2.gz DWDBZUGZAIZJNN-UHFFFAOYSA-N 0 0 410.495 3.895 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000002092992 569280358 /nfs/dbraw/zinc/28/03/58/569280358.db2.gz QFISNHPCYJFVOI-VQHVLOKHSA-N 0 0 411.483 3.791 50 30 HHEARN C#CCOc1c(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)cc1OC ZINC000002175971 569293485 /nfs/dbraw/zinc/29/34/85/569293485.db2.gz ZIELCCAVLYPGRQ-WJDWOHSUSA-N 0 0 412.239 3.814 50 30 HHEARN COC(=O)c1ccc(N=C2S/C(=C/c3cccc(OC)c3OC)C(=O)N2C)cc1 ZINC000252599258 569296786 /nfs/dbraw/zinc/29/67/86/569296786.db2.gz DHNRIZATWQTCPH-YOTBKHOGSA-N 0 0 412.467 3.724 50 30 HHEARN O=[N+]([O-])c1cccc(-c2ccc(C=NNS(=O)(=O)c3ccc(Cl)cc3)o2)c1 ZINC000252620424 569304336 /nfs/dbraw/zinc/30/43/36/569304336.db2.gz MDWNJAAXAYZGMV-UHFFFAOYSA-N 0 0 405.819 3.821 50 30 HHEARN Cn1c(=O)cc(Oc2ccccc2N=Cc2ccc(Cl)cc2Cl)n(C)c1=O ZINC000252625360 569310292 /nfs/dbraw/zinc/31/02/92/569310292.db2.gz QIDUZCOEGLMOEE-UHFFFAOYSA-N 0 0 404.253 3.934 50 30 HHEARN Cc1c(N=NCc2ccc(OC(=O)c3ccco3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252630023 569311506 /nfs/dbraw/zinc/31/15/06/569311506.db2.gz USVGZGUAQFECLP-UHFFFAOYSA-N 0 0 416.437 3.743 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)c1C#N ZINC000007855658 569314691 /nfs/dbraw/zinc/31/46/91/569314691.db2.gz NLGIIBKCRHPHTQ-OAQYLSRUSA-N 0 0 405.502 3.732 50 30 HHEARN COc1ccccc1N=C1S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C ZINC000252638406 569317489 /nfs/dbraw/zinc/31/74/89/569317489.db2.gz YCCALGFHIHTVLB-INIZCTEOSA-N 0 0 403.891 3.939 50 30 HHEARN CC1(C)CC(=O)C(=CNc2cccc(NC=C3C(=O)CC(C)(C)CC3=O)n2)C(=O)C1 ZINC000003172028 569322993 /nfs/dbraw/zinc/32/29/93/569322993.db2.gz YDIXXFLAIURBKX-UHFFFAOYSA-N 0 0 409.486 3.590 50 30 HHEARN CCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000002255365 569326159 /nfs/dbraw/zinc/32/61/59/569326159.db2.gz YIIFAOPKIOZGQS-VULFUBBASA-N 0 0 416.485 3.587 50 30 HHEARN COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC ZINC000253471028 569381099 /nfs/dbraw/zinc/38/10/99/569381099.db2.gz KOXABGYGDJAISI-MOPGFXCFSA-N 0 0 423.259 3.806 50 30 HHEARN O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000008855452 569390496 /nfs/dbraw/zinc/39/04/96/569390496.db2.gz RVGHTGIUNWZAPB-FMCGGJTJSA-N 0 0 423.347 3.641 50 30 HHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002388904 569392548 /nfs/dbraw/zinc/39/25/48/569392548.db2.gz JTTQKGCWAIMGOU-CJCQAYSXSA-N 0 0 404.449 3.716 50 30 HHEARN COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000012659176 569402493 /nfs/dbraw/zinc/40/24/93/569402493.db2.gz UGMWRFLQZPETPD-LAKBRAPYSA-N 0 0 404.547 3.554 50 30 biogenic HHEARN C[C@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NC1CCCCC1 ZINC000012794988 569403518 /nfs/dbraw/zinc/40/35/18/569403518.db2.gz MPIMEUJHTLRWBB-AWEZNQCLSA-N 0 0 423.542 3.717 50 30 HHEARN N#Cc1cccc(CN2c3ccccc3N(Cc3cccc(C#N)c3)S2(=O)=O)c1 ZINC000013011570 569406658 /nfs/dbraw/zinc/40/66/58/569406658.db2.gz JKGLFDYLNRKFCQ-UHFFFAOYSA-N 0 0 400.463 3.702 50 30 HHEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@]2(O)c2ccccc2)cc1 ZINC000013107173 569409186 /nfs/dbraw/zinc/40/91/86/569409186.db2.gz YJJUMWSBYKXSLL-RUZDIDTESA-N 0 0 415.445 3.972 50 30 HHEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)CC(=O)OC(C)C)n2)cc1OC ZINC000013285037 569410445 /nfs/dbraw/zinc/41/04/45/569410445.db2.gz SLVVULXXYZOWKI-UHFFFAOYSA-N 0 0 414.483 3.640 50 30 HHEARN CCCc1ncc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)cn1 ZINC000328589340 569414708 /nfs/dbraw/zinc/41/47/08/569414708.db2.gz ZUDYQNNTCXFMAZ-UHFFFAOYSA-N 0 0 410.927 3.749 50 30 HHEARN CCOC(=O)c1cnc(C)c(C(=O)NCc2nc3cc(Br)ccc3o2)c1 ZINC000328591837 569415204 /nfs/dbraw/zinc/41/52/04/569415204.db2.gz SMDRKNBGIRTYIR-UHFFFAOYSA-N 0 0 418.247 3.975 50 30 HHEARN CCCN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1 ZINC000019300465 569415725 /nfs/dbraw/zinc/41/57/25/569415725.db2.gz BDHNDBUMWWYHMO-GCBPPVMSSA-N 0 0 405.450 3.906 50 30 HHEARN N#CCCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000078748110 569420205 /nfs/dbraw/zinc/42/02/05/569420205.db2.gz IDVHGMOLWWMMGI-UHFFFAOYSA-N 0 0 417.918 3.907 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1 ZINC000008772151 571117664 /nfs/dbraw/zinc/11/76/64/571117664.db2.gz RJSGUTSUGJLROV-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN N#Cc1ccc(CSc2nnc(NC(=O)c3csc([N+](=O)[O-])c3)s2)cc1 ZINC000040140474 571191756 /nfs/dbraw/zinc/19/17/56/571191756.db2.gz CVMSUCOATBGXHV-UHFFFAOYSA-N 0 0 403.470 3.924 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008969602 571194445 /nfs/dbraw/zinc/19/44/45/571194445.db2.gz SQBKNYVTGFCJNR-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000008991973 571207446 /nfs/dbraw/zinc/20/74/46/571207446.db2.gz HTLUKXJDAQFNOR-ITBPYLDQSA-N 0 0 416.813 3.763 50 30 HHEARN N#Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C#N)cc2)C2CCCCC2)cc1 ZINC000009114382 571223940 /nfs/dbraw/zinc/22/39/40/571223940.db2.gz YMTRDRHIYYRJCX-UHFFFAOYSA-N 0 0 415.497 3.642 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc2OCC(C)(C)C1=O ZINC000009167088 571232892 /nfs/dbraw/zinc/23/28/92/571232892.db2.gz LJOLLEVWAQRZDV-UHFFFAOYSA-N 0 0 418.490 3.873 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171348 571233827 /nfs/dbraw/zinc/23/38/27/571233827.db2.gz GPRBBAKXGXXLJT-UHFFFAOYSA-N 0 0 418.490 3.873 50 30 HHEARN N#Cc1ccc(N2CCC([C@@H]3CCCCCN3S(=O)(=O)c3ccccc3)CC2)nc1 ZINC000069876178 571247982 /nfs/dbraw/zinc/24/79/82/571247982.db2.gz YGFFIWKZFLFEOP-QFIPXVFZSA-N 0 0 424.570 3.803 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1oc2ccc(OC)cc2c1C ZINC000009337669 571249406 /nfs/dbraw/zinc/24/94/06/571249406.db2.gz JUMVNHHOFWJHPM-UHFFFAOYSA-N 0 0 414.439 3.799 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)cc(OC)c4)CC3=O)n2)cc1 ZINC000009423750 571257555 /nfs/dbraw/zinc/25/75/55/571257555.db2.gz UCFIJDKTTAPRIB-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN C=CCN1C(=S)N[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354460 571301285 /nfs/dbraw/zinc/30/12/85/571301285.db2.gz KUKFAPFKCDGBAA-KRWDZBQOSA-N 0 0 402.907 3.966 50 30 HHEARN C=CCN1C(=S)N[C@@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354476 571301291 /nfs/dbraw/zinc/30/12/91/571301291.db2.gz YKHDMSZELXOUCL-QGZVFWFLSA-N 0 0 404.442 3.591 50 30 HHEARN O=C(CCNC(=O)c1ccccc1Cl)N1CCS/C1=N\Cc1ccccc1 ZINC000003352456 960483733 /nfs/dbraw/zinc/48/37/33/960483733.db2.gz KGGFGWHNYNSWLE-ATJXCDBQSA-N 0 0 401.919 3.592 50 30 HHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cc(Br)ccc2F)cc1 ZINC000006510692 960917532 /nfs/dbraw/zinc/91/75/32/960917532.db2.gz TXXSTKVOQUMVCK-BJMVGYQFSA-N 0 0 406.251 3.951 50 30 HHEARN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N=C(Nc2cccnc2)c2ccccc2)c1 ZINC000009580347 961653299 /nfs/dbraw/zinc/65/32/99/961653299.db2.gz JIQXRAXRNQPDAB-UHFFFAOYSA-N 0 0 416.846 3.891 50 30 HHEARN COc1ccc(NC(=O)CON=C(N)c2c(Cl)cccc2Cl)cc1Cl ZINC000009584139 961653558 /nfs/dbraw/zinc/65/35/58/961653558.db2.gz MYUDJQJLKQOGCZ-UHFFFAOYSA-N 0 0 402.665 3.931 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cccnc1N1CCCC1 ZINC000013198685 962376451 /nfs/dbraw/zinc/37/64/51/962376451.db2.gz PYAJMYCUPNYXRK-QNGOZBTKSA-N 0 0 405.498 3.719 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1 ZINC000014071394 962416319 /nfs/dbraw/zinc/41/63/19/962416319.db2.gz STHRNWVYFBOQPW-GQCTYLIASA-N 0 0 409.623 3.762 50 30 HHEARN COc1ccc(C(=O)/C=C\c2cc3ccccc3nc2N2CCOCC2)cc1OC ZINC000096766940 969051882 /nfs/dbraw/zinc/05/18/82/969051882.db2.gz DUDCLJPXEPBCHK-CLFYSBASSA-N 0 0 404.466 3.985 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COC(=O)/C=C\c1nc3ccccc3s1)CCC2 ZINC000097664099 969180246 /nfs/dbraw/zinc/18/02/46/969180246.db2.gz NHAOLVOHVQKZCB-HJWRWDBZSA-N 0 0 409.492 3.913 50 30 HHEARN CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)/C=C\c2ccco2)c1 ZINC000102783923 969198878 /nfs/dbraw/zinc/19/88/78/969198878.db2.gz QUHHMIZDGUOVAM-LXSLZTFBSA-N 0 0 401.488 3.525 50 30 HHEARN COc1cccc(/C=C2\CN(C(=O)N(C)C)C/C(=C/c3cccc(OC)c3)C2=O)c1 ZINC000222126986 970101674 /nfs/dbraw/zinc/10/16/74/970101674.db2.gz NPVYXUJPELLAFF-UHWBUFEVSA-N 0 0 406.482 3.737 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1 ZINC000254567570 970575449 /nfs/dbraw/zinc/57/54/49/970575449.db2.gz SCCVBVDBZZPXOQ-DLBZAZTESA-N 0 0 420.943 3.564 50 30 HHEARN C/C(=C\C(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F ZINC000254616221 970575468 /nfs/dbraw/zinc/57/54/68/970575468.db2.gz IHMDHLNDNUOASR-OUSRGKNMSA-N 0 0 423.419 3.563 50 30 HHEARN COc1cccc(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c1 ZINC000008608562 132331427 /nfs/dbraw/zinc/33/14/27/132331427.db2.gz JZHWTCFUVDPLOD-UHFFFAOYSA-N 0 0 419.462 3.902 50 30 aggregator HHEARN N#Cc1cc([N+](=O)[O-])c(N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1C#N ZINC000012377021 132359240 /nfs/dbraw/zinc/35/92/40/132359240.db2.gz ARBCXVYWRRWFJG-UHFFFAOYSA-N 0 0 416.466 3.788 50 30 HHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2cccc(F)c2)c2cccc(C)c21 ZINC000032095307 518265557 /nfs/dbraw/zinc/26/55/57/518265557.db2.gz PEFVMKNEXVJDPK-QHCPKHFHSA-N 0 0 400.413 3.577 50 30 HHEARN C=CCN(C(=O)c1ccc2c(c1)nc(C)c(=O)n2CC)c1nc2c(s1)CCCC2 ZINC000025728399 518738589 /nfs/dbraw/zinc/73/85/89/518738589.db2.gz NJKWLWDWVVYFFZ-UHFFFAOYSA-N 0 0 408.527 3.893 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O ZINC000022574632 518779710 /nfs/dbraw/zinc/77/97/10/518779710.db2.gz OLMBKWFLAHMCLU-CYBMUJFWSA-N 0 0 402.903 3.909 50 30 HHEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@H]2C1=O ZINC000013683600 518847251 /nfs/dbraw/zinc/84/72/51/518847251.db2.gz YJULUHDKCLEFCY-WBADGQHESA-N 0 0 412.489 3.639 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)OCc3ncc(-c4ccc(F)cc4)o3)cc2C1=O ZINC000026498379 518850688 /nfs/dbraw/zinc/85/06/88/518850688.db2.gz HOJACVBUOGIDOZ-UHFFFAOYSA-N 0 0 406.369 3.620 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)cc2C1=O ZINC000016006751 518850841 /nfs/dbraw/zinc/85/08/41/518850841.db2.gz JFWPGXQPNPNFBE-UHFFFAOYSA-N 0 0 412.467 3.576 50 30 HHEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1 ZINC000024099093 518852463 /nfs/dbraw/zinc/85/24/63/518852463.db2.gz PPCRIEKOSQTJSE-AOMKIAJQSA-N 0 0 423.513 3.693 50 30 HHEARN C=CCN1c2cc(NC(=O)c3ccc(OC)cc3OC)ccc2OCC(C)(C)C1=O ZINC000008959605 518874265 /nfs/dbraw/zinc/87/42/65/518874265.db2.gz RGKNMTXGHZSUOJ-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)Cc3cccc(C)c3)cc2OCC(C)(C)C1=O ZINC000009167266 518876095 /nfs/dbraw/zinc/87/60/95/518876095.db2.gz SYKUJPCFCHTWKH-UHFFFAOYSA-N 0 0 414.527 3.875 50 30 HHEARN C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccco1)CC2 ZINC000037604694 518895959 /nfs/dbraw/zinc/89/59/59/518895959.db2.gz ZHFVERQMAFNHQK-XMMPIXPASA-N 0 0 416.477 3.749 50 30 HHEARN C=CCNC(=O)[C@H](C)Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 ZINC000007189969 518926275 /nfs/dbraw/zinc/92/62/75/518926275.db2.gz WZCFIPQHQSIXAS-VIFPVBQESA-N 0 0 404.439 3.963 50 30 HHEARN C=CCOc1c(Br)cc(Br)cc1/C=C1/SC(=N)NC1=O ZINC000016138435 519001574 /nfs/dbraw/zinc/00/15/74/519001574.db2.gz ZWXYYQZIGZKTKL-BJMVGYQFSA-N 0 0 418.110 3.915 50 30 HHEARN C=CCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1OC ZINC000007990094 519027646 /nfs/dbraw/zinc/02/76/46/519027646.db2.gz QDZADXUZDYIYAF-UHFFFAOYSA-N 0 0 422.481 3.981 50 30 HHEARN C=CCOc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1 ZINC000023527064 519029774 /nfs/dbraw/zinc/02/97/74/519029774.db2.gz HRBWTYYWWNETDL-UHFFFAOYSA-N 0 0 406.482 3.595 50 30 HHEARN C=CCn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1 ZINC000034692724 519284069 /nfs/dbraw/zinc/28/40/69/519284069.db2.gz RTUZTTPYYPNGSM-UHFFFAOYSA-N 0 0 414.509 3.901 50 30 HHEARN CC(=O)C1=C(OC(=O)c2ccccc2Cl)c2ccccc2S(=O)(=O)N1C(C)C ZINC000020894029 519369989 /nfs/dbraw/zinc/36/99/89/519369989.db2.gz DFPVSSCXIWIRFZ-UHFFFAOYSA-N 0 0 419.886 3.867 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C ZINC000257358269 519754844 /nfs/dbraw/zinc/75/48/44/519754844.db2.gz SNMKPDYDNGYYEM-GDPKUKTISA-N 0 0 400.515 3.548 50 30 HHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008407968 520060316 /nfs/dbraw/zinc/06/03/16/520060316.db2.gz WGKXUUKCYFJCAS-LJQANCHMSA-N 0 0 420.506 3.854 50 30 HHEARN CCOC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(Cl)cc1 ZINC000028294171 520396977 /nfs/dbraw/zinc/39/69/77/520396977.db2.gz SBVMZASVSHECMW-HEHNFIMWSA-N 0 0 421.862 3.941 50 30 HHEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCN1C(=O)COc2ccccc21 ZINC000026364100 520515485 /nfs/dbraw/zinc/51/54/85/520515485.db2.gz LVQXQZPADOSDIV-GYHWCHFESA-N 0 0 423.538 3.712 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036258056 520541810 /nfs/dbraw/zinc/54/18/10/520541810.db2.gz WIPCXPWNGUQRJD-GZTJUZNOSA-N 0 0 413.451 3.650 50 30 HHEARN CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809987 520545340 /nfs/dbraw/zinc/54/53/40/520545340.db2.gz LLPHSMQBEBFQBI-QGZVFWFLSA-N 0 0 411.936 3.880 50 30 HHEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001134237 520813980 /nfs/dbraw/zinc/81/39/80/520813980.db2.gz HMLXYKLQWODAFA-FQEVSTJZSA-N 0 0 404.426 3.596 50 30 HHEARN CCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)c(C#N)cn1CCOC ZINC000032925801 521410745 /nfs/dbraw/zinc/41/07/45/521410745.db2.gz AVFGDDARMUCPLV-UHFFFAOYSA-N 0 0 421.453 3.597 50 30 HHEARN CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000033775361 521514925 /nfs/dbraw/zinc/51/49/25/521514925.db2.gz VPGVZFBSEYBQER-HWWZFDGNSA-N 0 0 420.487 3.515 50 30 HHEARN CO/N=C(/C[S@](=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl ZINC000001382732 522736048 /nfs/dbraw/zinc/73/60/48/522736048.db2.gz XLCWMLSXXLHIGI-AUCVXZHOSA-N 0 0 400.283 3.938 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102862169 522915359 /nfs/dbraw/zinc/91/53/59/522915359.db2.gz VOVRQMDHEMVJFR-JBCNATCCSA-N 0 0 419.433 3.924 50 30 HHEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000032579353 523232442 /nfs/dbraw/zinc/23/24/42/523232442.db2.gz CYTHPZYBDWHVSX-HNNXBMFYSA-N 0 0 419.510 3.636 50 30 HHEARN CCn1cc(C(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)c2ccccc21 ZINC000032904621 523331111 /nfs/dbraw/zinc/33/11/11/523331111.db2.gz DSINAKYVGPBQIK-UHFFFAOYSA-N 0 0 404.514 3.576 50 30 HHEARN CN1CC(C#N)(C#N)C2(c3ccccc3-c3ccccc32)[C@@]12c1ccccc1NC2=O ZINC000085425690 523745150 /nfs/dbraw/zinc/74/51/50/523745150.db2.gz QQCMBVBYUQQDQX-SANMLTNESA-N 0 0 402.457 3.780 50 30 HHEARN COc1ccc(C)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1 ZINC000020767011 523800024 /nfs/dbraw/zinc/80/00/24/523800024.db2.gz LCFMCNIDERXMHL-UHFFFAOYSA-N 0 0 414.481 3.637 50 30 HHEARN CN(C(=O)c1cccc(CC#N)c1)c1ccc(NC(=O)c2cccc(CC#N)c2)cn1 ZINC000095440774 523943584 /nfs/dbraw/zinc/94/35/84/523943584.db2.gz CXZIGFZDJFOHLB-UHFFFAOYSA-N 0 0 409.449 3.743 50 30 HHEARN CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1 ZINC000032646874 524005665 /nfs/dbraw/zinc/00/56/65/524005665.db2.gz QEBBYTHQEUUPON-UHFFFAOYSA-N 0 0 407.499 3.659 50 30 HHEARN COc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)cc1 ZINC000009190656 524019246 /nfs/dbraw/zinc/01/92/46/524019246.db2.gz JYEWFXZWPSTLOI-MQIUFUGCSA-N 0 0 418.316 3.923 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000032896041 524033650 /nfs/dbraw/zinc/03/36/50/524033650.db2.gz IISMJUKIPZWRAP-CPPYEVLVSA-N 0 0 405.450 3.852 50 30 HHEARN Cc1cc(C)nc(N=C(NC(=N)NC(=O)c2ccccc2)Nc2ccc(Cl)cc2)n1 ZINC000009334533 524576780 /nfs/dbraw/zinc/57/67/80/524576780.db2.gz MTMRQYGTZSHNSY-UHFFFAOYSA-N 0 0 421.892 3.992 50 30 HHEARN Cc1cc(CN2CCN(C(=O)Nc3cccc(C#Cc4cccs4)c3)CC2)on1 ZINC000040104560 524691119 /nfs/dbraw/zinc/69/11/19/524691119.db2.gz FQBIJFKVSOKZLJ-UHFFFAOYSA-N 0 0 406.511 3.794 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C#N)cnn32)cc1 ZINC000040268722 525216129 /nfs/dbraw/zinc/21/61/29/525216129.db2.gz VJWDUIPKPAMEEL-OAQYLSRUSA-N 0 0 415.453 3.700 50 30 HHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1O ZINC000020738722 525268077 /nfs/dbraw/zinc/26/80/77/525268077.db2.gz DEBBXMOXKCVJNZ-VOJFVSQTSA-N 0 0 410.455 3.825 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC#Cc1ccc(Cl)cc1Cl ZINC000096013338 525403730 /nfs/dbraw/zinc/40/37/30/525403730.db2.gz ZIKGSMVMTKVCTD-UHFFFAOYSA-N 0 0 403.265 3.698 50 30 HHEARN Cc1cc2oc(=O)cc(COC(=O)C3CCN(c4ccc(C#N)cn4)CC3)c2cc1C ZINC000032873878 525690159 /nfs/dbraw/zinc/69/01/59/525690159.db2.gz DCHAMTFWSPDVFZ-UHFFFAOYSA-N 0 0 417.465 3.636 50 30 HHEARN COc1cccc(/C=C2\CN(C(=O)N(C)C)C/C(=C\c3cccc(OC)c3)C2=O)c1 ZINC000222127041 525764411 /nfs/dbraw/zinc/76/44/11/525764411.db2.gz NPVYXUJPELLAFF-AYKLPDECSA-N 0 0 406.482 3.737 50 30 HHEARN C[C@@]1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CC(c2ccccc2Cl)=NO1 ZINC000328590136 525822321 /nfs/dbraw/zinc/82/23/21/525822321.db2.gz LZJJHPPLNYOTNR-FQEVSTJZSA-N 0 0 413.865 3.683 50 30 HHEARN Cc1ccc(-c2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)n2N)cc1 ZINC000032941861 525855708 /nfs/dbraw/zinc/85/57/08/525855708.db2.gz DELCBGQHHFFYHB-MOSHPQCFSA-N 0 0 419.554 3.940 50 30 HHEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1 ZINC000007238835 525899629 /nfs/dbraw/zinc/89/96/29/525899629.db2.gz CCCHFFAOXCVUMC-HSZRJFAPSA-N 0 0 420.538 3.841 50 30 HHEARN N#CCOc1ccc(/C=C/C(=O)Nc2cc3c(cc2Br)OCCO3)cc1 ZINC000022913597 526473159 /nfs/dbraw/zinc/47/31/59/526473159.db2.gz KIKNLYOZDLNVMC-ZZXKWVIFSA-N 0 0 415.243 3.775 50 30 HHEARN N#CCn1c(CNc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000009635454 526487806 /nfs/dbraw/zinc/48/78/06/526487806.db2.gz QMAIZUXJMCMTTF-UHFFFAOYSA-N 0 0 416.462 3.989 50 30 HHEARN Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000032815047 526746211 /nfs/dbraw/zinc/74/62/11/526746211.db2.gz BLZZENCUDRBDGB-UHFFFAOYSA-N 0 0 404.455 3.532 50 30 HHEARN Cc1nc(S[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)sc1CC(N)=O ZINC000032871397 527022724 /nfs/dbraw/zinc/02/27/24/527022724.db2.gz KHNUOCOLAMJSRQ-SGPNVBEDSA-N 0 0 415.584 3.841 50 30 HHEARN Cn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1C(F)(F)F ZINC000032899616 527084272 /nfs/dbraw/zinc/08/42/72/527084272.db2.gz VBJBUCGVTMCQPP-NSHDSACASA-N 0 0 423.445 3.926 50 30 HHEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccccc1 ZINC000020558925 527132715 /nfs/dbraw/zinc/13/27/15/527132715.db2.gz UPLIRUWBLWSYCB-CJLVFECKSA-N 0 0 404.491 3.851 50 30 HHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1cccs1 ZINC000020575644 527139506 /nfs/dbraw/zinc/13/95/06/527139506.db2.gz UPFAPNANEXCGAC-ATVHPVEESA-N 0 0 416.549 3.974 50 30 HHEARN O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000008355520 527287142 /nfs/dbraw/zinc/28/71/42/527287142.db2.gz ALOUHFQUCKVKNX-UHFFFAOYSA-N 0 0 419.934 3.772 50 30 HHEARN O=C(Nc1nc2ccc(F)cc2s1)C1=C(c2ccccc2)S(=O)(=O)CCO1 ZINC000031807541 527307863 /nfs/dbraw/zinc/30/78/63/527307863.db2.gz FSWCRFYTBWSQKN-UHFFFAOYSA-N 0 0 404.444 3.837 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000000626071 557022522 /nfs/dbraw/zinc/02/25/22/557022522.db2.gz CSIJOBHECKZUDJ-OAHLLOKOSA-N 0 0 420.303 3.940 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000677994 557054153 /nfs/dbraw/zinc/05/41/53/557054153.db2.gz TYMDDZAGWQGUCX-MRXNPFEDSA-N 0 0 417.215 3.846 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000000721211 557070599 /nfs/dbraw/zinc/07/05/99/557070599.db2.gz HIMZXLAHVUSIII-OAHLLOKOSA-N 0 0 407.651 3.987 50 30 HHEARN CCOc1cc(C(=O)OCc2cccc(C#N)c2)ccc1OCC(=O)N1CCCCC1 ZINC000010524845 557085860 /nfs/dbraw/zinc/08/58/60/557085860.db2.gz IKOYJCAZQFMRKV-UHFFFAOYSA-N 0 0 422.481 3.705 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1 ZINC000000808736 557087205 /nfs/dbraw/zinc/08/72/05/557087205.db2.gz CNNSCJDACOPSNX-VGOFRKELSA-N 0 0 404.466 3.625 50 30 HHEARN COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C(=O)c1ccccc1)CC2 ZINC000000908841 557116079 /nfs/dbraw/zinc/11/60/79/557116079.db2.gz JSRKXRYSCMSCML-LJQANCHMSA-N 0 0 401.462 3.780 50 30 HHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2ccc(O)cc2)s1 ZINC000001142253 557205091 /nfs/dbraw/zinc/20/50/91/557205091.db2.gz XCEMJNSRQGHBNU-GOSISDBHSA-N 0 0 421.478 3.952 50 30 HHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001144287 557206798 /nfs/dbraw/zinc/20/67/98/557206798.db2.gz MZXLFZJBHXPQSF-LJQANCHMSA-N 0 0 404.378 3.966 50 30 HHEARN COc1cc(/C=N/N=C2/NC(=O)C(Cc3cccc(Cl)c3Cl)S2)ccc1O ZINC000001150783 557210570 /nfs/dbraw/zinc/21/05/70/557210570.db2.gz RJNGPWUQQSVWQZ-PZEXIZOFSA-N 0 0 424.309 3.872 50 30 HHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1CSc1ccccn1 ZINC000001217090 557246292 /nfs/dbraw/zinc/24/62/92/557246292.db2.gz GXKPSRFOLZXHCK-HYARGMPZSA-N 0 0 413.524 3.695 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000002057136 557303285 /nfs/dbraw/zinc/30/32/85/557303285.db2.gz UOSVFZFRWDFDCL-SFHVURJKSA-N 0 0 420.303 3.607 50 30 HHEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000002088589 557312186 /nfs/dbraw/zinc/31/21/86/557312186.db2.gz RNNUJNUKONIUHJ-JOCHJYFZSA-N 0 0 412.530 3.689 50 30 HHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 ZINC000002775721 557385242 /nfs/dbraw/zinc/38/52/42/557385242.db2.gz LKHKXNKARBLAEW-HXUWFJFHSA-N 0 0 401.528 3.956 50 30 HHEARN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2)cc1OC ZINC000004421828 557553833 /nfs/dbraw/zinc/55/38/33/557553833.db2.gz NIIBRRQDUNTNCJ-SRZZPIQSSA-N 0 0 405.418 3.528 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000004436007 557555031 /nfs/dbraw/zinc/55/50/31/557555031.db2.gz UKBHODFBVKNRRY-XCLFUZPHSA-N 0 0 408.483 3.773 50 30 HHEARN CCCN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2cc(Br)ccc21 ZINC000004553742 557566531 /nfs/dbraw/zinc/56/65/31/557566531.db2.gz QBHOKPFLDQAPCE-GHOSXJJBSA-N 0 0 404.260 3.659 50 30 HHEARN COC(=O)c1ccc(/N=C2\S/C(=C/c3cccc(OC)c3OC)C(=O)N2C)cc1 ZINC000004664469 557578251 /nfs/dbraw/zinc/57/82/51/557578251.db2.gz DHNRIZATWQTCPH-RTPPHFGYSA-N 0 0 412.467 3.724 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000004678834 557580103 /nfs/dbraw/zinc/58/01/03/557580103.db2.gz SDFHPFNROHEWQB-HXUWFJFHSA-N 0 0 405.450 3.922 50 30 HHEARN CCSc1nc2n(n1)[C@H](c1cc([N+](=O)[O-])ccc1Cl)C1C(=O)CCCC1=N2 ZINC000004777003 557596929 /nfs/dbraw/zinc/59/69/29/557596929.db2.gz JCKQLLZPUITNJE-OAHLLOKOSA-N 0 0 405.867 3.974 50 30 HHEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(Cl)cc2)cc(C)c1Br ZINC000004845041 557605471 /nfs/dbraw/zinc/60/54/71/557605471.db2.gz UFVQFGZGSRYXOE-UHFFFAOYSA-N 0 0 411.683 3.962 50 30 HHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)c1 ZINC000004914175 557613224 /nfs/dbraw/zinc/61/32/24/557613224.db2.gz NAFDNOADHKVFOY-KXBFYZLASA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)c1 ZINC000004914178 557613256 /nfs/dbraw/zinc/61/32/56/557613256.db2.gz NAFDNOADHKVFOY-HNAYVOBHSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000004986738 557621028 /nfs/dbraw/zinc/62/10/28/557621028.db2.gz WBFADTQKCNUZCH-BEFAXECRSA-N 0 0 407.466 3.717 50 30 HHEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987378 557621434 /nfs/dbraw/zinc/62/14/34/557621434.db2.gz AOVIDPDUXIGEFK-WMZOPIPTSA-N 0 0 405.450 3.818 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1 ZINC000004987398 557621453 /nfs/dbraw/zinc/62/14/53/557621453.db2.gz IIWNREVGGZKXFU-MAUKXSAKSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc(OC)c1OC ZINC000004987434 557621724 /nfs/dbraw/zinc/62/17/24/557621724.db2.gz DEAUDTCDHQTNCH-DOTOQJQBSA-N 0 0 407.466 3.717 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000005118806 557637155 /nfs/dbraw/zinc/63/71/55/557637155.db2.gz FIOMNVBKYHPTDU-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccs2)cc1 ZINC000005408542 557651618 /nfs/dbraw/zinc/65/16/18/557651618.db2.gz FGSUAAQEBOFXEG-LPHOPBHVSA-N 0 0 413.495 3.904 50 30 HHEARN CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC)c(OC)c2)c1 ZINC000005408626 557651756 /nfs/dbraw/zinc/65/17/56/557651756.db2.gz PSKFAXWATQCIQG-CIAFOILYSA-N 0 0 414.487 3.914 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000005860885 557677656 /nfs/dbraw/zinc/67/76/56/557677656.db2.gz QYFQIQNFJIAEDJ-OAHLLOKOSA-N 0 0 412.471 3.743 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2F)cc1OC ZINC000006820385 557725269 /nfs/dbraw/zinc/72/52/69/557725269.db2.gz TXMIIZUCGQWFAG-UKRRQHHQSA-N 0 0 413.420 3.986 50 30 HHEARN C=CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 ZINC000003066812 557794524 /nfs/dbraw/zinc/79/45/24/557794524.db2.gz OYXLQDPXSMJUMQ-HKWRFOASSA-N 0 0 417.421 3.928 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C\c2ccc(OC)c(OC)c2)c1=O ZINC000097474774 557809345 /nfs/dbraw/zinc/80/93/45/557809345.db2.gz MULMPDYPWHVOHU-YWEYNIOJSA-N 0 0 404.260 3.764 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008996466 557817974 /nfs/dbraw/zinc/81/79/74/557817974.db2.gz IPHWQMQODWDSCF-LJQANCHMSA-N 0 0 423.494 3.622 50 30 HHEARN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)C1c3ccccc3C2c2ccccc21 ZINC000009763633 557849588 /nfs/dbraw/zinc/84/95/88/557849588.db2.gz ZXYBMGMQCWYLKX-RXKYVYKOSA-N 0 0 422.440 3.641 50 30 HHEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000020028844 558323103 /nfs/dbraw/zinc/32/31/03/558323103.db2.gz FEHXJEHUEREWGD-IBGZPJMESA-N 0 0 420.431 3.532 50 30 HHEARN COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)cc1 ZINC000012092661 558324534 /nfs/dbraw/zinc/32/45/34/558324534.db2.gz MQMGKDGRWSUPJZ-LJQANCHMSA-N 0 0 423.513 3.663 50 30 HHEARN COC(=O)/C=C1\S/C(=N\c2ccccn2)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000012339166 558386091 /nfs/dbraw/zinc/38/60/91/558386091.db2.gz SZMROWWTEDAOTL-BURWBKHVSA-N 0 0 407.373 3.925 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1OC ZINC000012385051 558393906 /nfs/dbraw/zinc/39/39/06/558393906.db2.gz JWJXLFHPQPNNPD-ZTHZXAOBSA-N 0 0 422.481 3.935 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000012417615 558402588 /nfs/dbraw/zinc/40/25/88/558402588.db2.gz SMSXCNSRDBBQBP-XXFAHNHDSA-N 0 0 408.380 3.582 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nc2c3ccccc3[nH]c2c1=O ZINC000004362967 558460640 /nfs/dbraw/zinc/46/06/40/558460640.db2.gz SOEVMPBFKOOPCU-UHFFFAOYSA-N 0 0 411.512 3.560 50 30 HHEARN COc1ccc2cc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)c(C)nc2c1 ZINC000012787473 558463507 /nfs/dbraw/zinc/46/35/07/558463507.db2.gz GKPJYISEIYFPTF-HSZRJFAPSA-N 0 0 418.472 3.714 50 30 HHEARN Cc1nnc(=O)[nH]c1NN=Cc1cccc(OCc2c(Cl)cccc2Cl)c1 ZINC000004422791 558533976 /nfs/dbraw/zinc/53/39/76/558533976.db2.gz DCNZZCGIOUOTIB-ZVBGSRNCSA-N 0 0 404.257 3.805 50 30 HHEARN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C2CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013510144 558535339 /nfs/dbraw/zinc/53/53/39/558535339.db2.gz WHNVCGGPGNULAM-BDTNDASRSA-N 0 0 410.433 3.975 50 30 HHEARN N#CCOc1ccccc1C1=NO[C@]2(C(=O)Nc3ccccc32)[C@H]1C(=O)c1ccccc1 ZINC000013591838 558546094 /nfs/dbraw/zinc/54/60/94/558546094.db2.gz PQYTZKZEVIYKPE-BWKNWUBXSA-N 0 0 423.428 3.670 50 30 HHEARN Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3)[nH]c(=O)c2c1C ZINC000013682904 558567774 /nfs/dbraw/zinc/56/77/74/558567774.db2.gz JOENIZIXZRMMNS-UHFFFAOYSA-N 0 0 412.540 3.782 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)NC1CCCCC1 ZINC000004512828 558627879 /nfs/dbraw/zinc/62/78/79/558627879.db2.gz DESOWUFGIXKXFH-UHFFFAOYSA-N 0 0 400.479 3.784 50 30 HHEARN C[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC1(C#N)CCCCC1 ZINC000014199214 558635371 /nfs/dbraw/zinc/63/53/71/558635371.db2.gz JVGOQNIIRAHSQS-HNNXBMFYSA-N 0 0 412.515 3.643 50 30 HHEARN O=c1[nH]c2cc3c(cc2cc1C=NNc1ncnc2sc4c(c21)CCCC4)OCO3 ZINC000016995393 558811342 /nfs/dbraw/zinc/81/13/42/558811342.db2.gz XDVOKNSMGUBUNT-KTZMUZOWSA-N 0 0 419.466 3.586 50 30 HHEARN CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)S(=O)(=O)c1cccc(C#N)c1 ZINC000010624071 558829593 /nfs/dbraw/zinc/82/95/93/558829593.db2.gz OVEHJCPSSTXPRQ-UHFFFAOYSA-N 0 0 416.890 3.861 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccs1 ZINC000018086851 558830837 /nfs/dbraw/zinc/83/08/37/558830837.db2.gz MQVYLBMCUWXOEE-BFUOFWGJSA-N 0 0 413.495 3.686 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1C ZINC000018120193 558831615 /nfs/dbraw/zinc/83/16/15/558831615.db2.gz BDVMCORHCJYCBE-ADLFWFRXSA-N 0 0 411.498 3.560 50 30 HHEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000013569335 558844378 /nfs/dbraw/zinc/84/43/78/558844378.db2.gz PJEBXRGVNXLMSX-LJQANCHMSA-N 0 0 420.446 3.963 50 30 HHEARN COc1ccc(-c2nc(NC(=O)C=Cc3cc(OC)cc(OC)c3)n[nH]2)c(OC)c1 ZINC000058193601 558910751 /nfs/dbraw/zinc/91/07/51/558910751.db2.gz DSPHVWXXBKUOMG-VMPITWQZSA-N 0 0 410.430 3.808 50 30 HHEARN N#CCOc1ccc(/C=C\C(=O)Nc2cc3c(cc2Br)OCCO3)cc1 ZINC000096545175 558967646 /nfs/dbraw/zinc/96/76/46/558967646.db2.gz KIKNLYOZDLNVMC-UTCJRWHESA-N 0 0 415.243 3.775 50 30 HHEARN N#Cc1ccc(NC(=O)COCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000013942130 558984862 /nfs/dbraw/zinc/98/48/62/558984862.db2.gz VOYSDOBFTNCNDL-UHFFFAOYSA-N 0 0 401.422 3.944 50 30 HHEARN O=C(/C=C\c1ccc(Cl)s1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000096837137 558993007 /nfs/dbraw/zinc/99/30/07/558993007.db2.gz XSFOZALVHOFMSN-VYLZPFMQSA-N 0 0 411.932 3.755 50 30 HHEARN N#Cc1cccc(C(=O)NCCSc2ccc(C(=O)Nc3ccccc3)cn2)c1 ZINC000033308509 559052405 /nfs/dbraw/zinc/05/24/05/559052405.db2.gz ZXYACPOQPXIMNA-UHFFFAOYSA-N 0 0 402.479 3.728 50 30 HHEARN CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004812538 559069530 /nfs/dbraw/zinc/06/95/30/559069530.db2.gz PGVAYZOITNHWPL-KSZLIROESA-N 0 0 409.534 3.547 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccccc1 ZINC000095393849 559080988 /nfs/dbraw/zinc/08/09/88/559080988.db2.gz FFCRHUMGJFNTAL-HXUWFJFHSA-N 0 0 405.429 3.691 50 30 HHEARN C[C@@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000011543633 559089597 /nfs/dbraw/zinc/08/95/97/559089597.db2.gz XIHNGJFBLCYMNZ-GFCCVEGCSA-N 0 0 416.938 3.858 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000096471181 559110471 /nfs/dbraw/zinc/11/04/71/559110471.db2.gz TUKKSHVYUAHYOH-GOSISDBHSA-N 0 0 411.845 3.798 50 30 HHEARN N#Cc1ncn(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1 ZINC000014143845 559153506 /nfs/dbraw/zinc/15/35/06/559153506.db2.gz NOFOLSOWOODGHZ-UHFFFAOYSA-N 0 0 409.921 3.801 50 30 HHEARN CC1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1 ZINC000004859898 559192799 /nfs/dbraw/zinc/19/27/99/559192799.db2.gz ZTIWLKCOHDOTGH-FQEVSTJZSA-N 0 0 413.525 3.832 50 30 HHEARN CC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000004900465 559199322 /nfs/dbraw/zinc/19/93/22/559199322.db2.gz WCGZWKXCFBSISZ-OTRXNDEBSA-N 0 0 412.471 3.848 50 30 HHEARN COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1 ZINC000100631605 559247117 /nfs/dbraw/zinc/24/71/17/559247117.db2.gz WCECIMGLNDZTIE-DJJJIMSYSA-N 0 0 407.495 3.511 50 30 HHEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011859776 559263269 /nfs/dbraw/zinc/26/32/69/559263269.db2.gz ZCODTWMLVISIFJ-PQDITWEDSA-N 0 0 416.524 3.685 50 30 HHEARN Cc1oc(NC(=O)[C@@H](C)N2CCC[C@@H](c3nc(C(F)(F)F)c[nH]3)C2)c(C#N)c1C ZINC000252537563 559278374 /nfs/dbraw/zinc/27/83/74/559278374.db2.gz LOQASHDHXMJCEC-DGCLKSJQSA-N 0 0 409.412 3.717 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000005165142 559278491 /nfs/dbraw/zinc/27/84/91/559278491.db2.gz GEXPWZGDZJPMPP-UHFFFAOYSA-N 0 0 418.424 3.772 50 30 HHEARN COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC ZINC000253471033 559280631 /nfs/dbraw/zinc/28/06/31/559280631.db2.gz KOXABGYGDJAISI-RBUKOAKNSA-N 0 0 423.259 3.806 50 30 HHEARN CCCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4cc(C)ccc4[nH]3)=C2N)cc1 ZINC000005182922 559290063 /nfs/dbraw/zinc/29/00/63/559290063.db2.gz QJLZTUFEESJTLB-UHFFFAOYSA-N 0 0 418.497 3.935 50 30 HHEARN CCCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000005182989 559290067 /nfs/dbraw/zinc/29/00/67/559290067.db2.gz PTGHMRVQXHNRCL-UHFFFAOYSA-N 0 0 418.497 3.637 50 30 HHEARN O=C1CCCC2=Nc3ncnn3[C@@H](c3cn(-c4ccccc4)nc3-c3cccnc3)C12 ZINC000005306457 560563542 /nfs/dbraw/zinc/56/35/42/560563542.db2.gz TWYCRJVDKNLPDK-QFIPXVFZSA-N 0 0 409.453 3.548 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005446191 560588211 /nfs/dbraw/zinc/58/82/11/560588211.db2.gz ZKZDQCTXWOHQBQ-PZJWPPBQSA-N 0 0 407.466 3.761 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000005445545 560588241 /nfs/dbraw/zinc/58/82/41/560588241.db2.gz MOKXSCQMTKQAEW-INIZCTEOSA-N 0 0 402.244 3.666 50 30 HHEARN CN(c1ccc(OC(=O)c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccccc1F ZINC000014708843 560729177 /nfs/dbraw/zinc/72/91/77/560729177.db2.gz NEIWEKJSSFZBIO-UHFFFAOYSA-N 0 0 410.426 3.742 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1 ZINC000018010282 560752245 /nfs/dbraw/zinc/75/22/45/560752245.db2.gz YBPSSZMIXVLQMG-NRFANRHFSA-N 0 0 424.497 3.875 50 30 HHEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)CCOc1ccccc1 ZINC000100875293 560761536 /nfs/dbraw/zinc/76/15/36/560761536.db2.gz FNMHWBXASXYJPV-VZCXRCSSSA-N 0 0 415.312 3.995 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(Br)cc1Br ZINC000011035547 560771188 /nfs/dbraw/zinc/77/11/88/560771188.db2.gz BKBFTVILJWCVJH-CQSZACIVSA-N 0 0 404.102 3.645 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c(C)c1 ZINC000018021688 560771264 /nfs/dbraw/zinc/77/12/64/560771264.db2.gz ZBJSQJLPVRVRNE-NRFANRHFSA-N 0 0 415.449 3.572 50 30 HHEARN CC1(C)CC(=O)C2C(=Nc3nnnn3[C@@H]2c2cccc(OCc3ccccc3)c2)C1 ZINC000018190412 560781836 /nfs/dbraw/zinc/78/18/36/560781836.db2.gz SJAAYOORCBOPJY-OAQYLSRUSA-N 0 0 401.470 3.910 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc([N+](=O)[O-])o1 ZINC000018195859 560782498 /nfs/dbraw/zinc/78/24/98/560782498.db2.gz GKQRZYQEMSECPQ-SFHVURJKSA-N 0 0 420.425 3.867 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C)o2)cc1OC ZINC000018200517 560783124 /nfs/dbraw/zinc/78/31/24/560783124.db2.gz OFMPRNLPVAPUSU-XCLFUZPHSA-N 0 0 421.453 3.992 50 30 HHEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)c1OC ZINC000018197643 560783435 /nfs/dbraw/zinc/78/34/35/560783435.db2.gz RCLXBMLTNAGKJS-CWTRNNRKSA-N 0 0 408.483 3.773 50 30 HHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccc(O)cc3)C12 ZINC000018198787 560783642 /nfs/dbraw/zinc/78/36/42/560783642.db2.gz LDBVOVKNBBLPNX-LJQANCHMSA-N 0 0 405.483 3.693 50 30 HHEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O ZINC000101662586 560798084 /nfs/dbraw/zinc/79/80/84/560798084.db2.gz ZECJCMDAOHWMFP-HXUWFJFHSA-N 0 0 409.914 3.958 50 30 HHEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O ZINC000101662593 560798129 /nfs/dbraw/zinc/79/81/29/560798129.db2.gz ZECJCMDAOHWMFP-FQEVSTJZSA-N 0 0 409.914 3.958 50 30 HHEARN N=C(NN=Cc1ccco1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000102104312 560807627 /nfs/dbraw/zinc/80/76/27/560807627.db2.gz MIHTUHFTLRMGTO-GNZXAGPDSA-N 0 0 411.270 3.510 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000102508900 560814789 /nfs/dbraw/zinc/81/47/89/560814789.db2.gz FSVDIBJTDFZEGD-YDJIHCHBSA-N 0 0 405.429 3.534 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F)c1cccc([N+](=O)[O-])c1 ZINC000102689643 560819931 /nfs/dbraw/zinc/81/99/31/560819931.db2.gz KVTNQJKJYFTXBY-LFVOPCPISA-N 0 0 422.368 3.949 50 30 HHEARN COc1cc(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)cc(OC)c1OC ZINC000102727273 560822035 /nfs/dbraw/zinc/82/20/35/560822035.db2.gz WIBMQOLAMBQBJE-GJOJOWEBSA-N 0 0 424.482 3.918 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)c1 ZINC000102713953 560823159 /nfs/dbraw/zinc/82/31/59/560823159.db2.gz DUVMMCFJAVNLBG-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)c1 ZINC000102804545 560826950 /nfs/dbraw/zinc/82/69/50/560826950.db2.gz YCZHKYZZPCNNAH-YDJIHCHBSA-N 0 0 404.422 3.926 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000102805130 560827118 /nfs/dbraw/zinc/82/71/18/560827118.db2.gz RUTRORKAMUGOJH-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102798647 560828019 /nfs/dbraw/zinc/82/80/19/560828019.db2.gz HDONFKKYDJGPIR-WOOAAIBNSA-N 0 0 415.873 3.807 50 30 HHEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccccc2)C=C1Nc1ccc(O)cc1 ZINC000102930303 560836073 /nfs/dbraw/zinc/83/60/73/560836073.db2.gz MJPZGOIILZCSLY-GFMRDNFCSA-N 0 0 404.447 3.763 50 30 HHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccc(F)cc1 ZINC000005720860 560853833 /nfs/dbraw/zinc/85/38/33/560853833.db2.gz SOPOIXSDRSICQJ-OEAKJJBVSA-N 0 0 414.458 3.726 50 30 HHEARN Cc1nnc(SCC(=O)N(CCC#N)c2cccc(C)c2)n1Cc1ccccc1 ZINC000012210103 560891816 /nfs/dbraw/zinc/89/18/16/560891816.db2.gz JZORMAUNKYVELI-UHFFFAOYSA-N 0 0 405.527 3.982 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccccn2)c1 ZINC000046126134 568428624 /nfs/dbraw/zinc/42/86/24/568428624.db2.gz POWHHFJHLDWOTP-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2cccnc2)c1 ZINC000046127943 568428952 /nfs/dbraw/zinc/42/89/52/568428952.db2.gz LZTYLMCNBSRRCZ-UHFFFAOYSA-N 0 0 422.872 3.920 50 30 HHEARN CC(C)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)cc1 ZINC000046130611 568429333 /nfs/dbraw/zinc/42/93/33/568429333.db2.gz OMQVUZWTMSZKOR-IBGZPJMESA-N 0 0 409.486 3.916 50 30 HHEARN Cc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)cc1 ZINC000046134135 568429966 /nfs/dbraw/zinc/42/99/66/568429966.db2.gz KYZDMKLNYUKAQR-UHFFFAOYSA-N 0 0 422.573 3.823 50 30 HHEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2OC)cc1 ZINC000046132308 568430238 /nfs/dbraw/zinc/43/02/38/568430238.db2.gz BCCJFQDUBBXHNO-LJQANCHMSA-N 0 0 411.502 3.779 50 30 HHEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(C)c(F)c1 ZINC000048264760 568433791 /nfs/dbraw/zinc/43/37/91/568433791.db2.gz FYPICWLQXHYRFF-UHFFFAOYSA-N 0 0 409.490 3.948 50 30 HHEARN C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1 ZINC000048253430 568434413 /nfs/dbraw/zinc/43/44/13/568434413.db2.gz YEKCXWYZXFFVNO-RDTXWAMCSA-N 0 0 415.415 3.803 50 30 HHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1 ZINC000002704543 568454645 /nfs/dbraw/zinc/45/46/45/568454645.db2.gz OYACQLJQGRMGBT-HXUWFJFHSA-N 0 0 409.413 3.689 50 30 HHEARN COc1cccc([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c1OC ZINC000005203414 568455421 /nfs/dbraw/zinc/45/54/21/568455421.db2.gz UQWXAIIGKYETIF-QVKFZJNVSA-N 0 0 402.454 3.711 50 30 HHEARN CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1ccccc1C#N ZINC000000707673 568463675 /nfs/dbraw/zinc/46/36/75/568463675.db2.gz RGNDFRPQONJZTJ-QGZVFWFLSA-N 0 0 402.483 3.898 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N\c3ccc(C)cc3)C2=O)CC1 ZINC000020230241 568595196 /nfs/dbraw/zinc/59/51/96/568595196.db2.gz HIOPBDRVVCAHDI-YYDJUVGSSA-N 0 0 405.498 3.695 50 30 HHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1 ZINC000020309372 568598107 /nfs/dbraw/zinc/59/81/07/568598107.db2.gz CNONCLAELZUHNS-OAQYLSRUSA-N 0 0 416.477 3.685 50 30 HHEARN CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)[C@H]1C#N ZINC000225495012 568643036 /nfs/dbraw/zinc/64/30/36/568643036.db2.gz LENMCEWCHVFNGJ-RTWAWAEBSA-N 0 0 403.482 3.783 50 30 HHEARN CCS(=O)(=O)c1ccc(CC(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)cc1 ZINC000095951146 568667687 /nfs/dbraw/zinc/66/76/87/568667687.db2.gz DZADGAWSBWVIAZ-HNNXBMFYSA-N 0 0 402.472 3.648 50 30 HHEARN COC(=O)c1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1 ZINC000012390154 568693847 /nfs/dbraw/zinc/69/38/47/568693847.db2.gz NGQHZQFTBUREEW-SCLBCKFNSA-N 0 0 422.466 3.897 50 30 HHEARN COc1ccc(-c2nc(NC(=O)C=Cc3cc(OC)cc(OC)c3)n[nH]2)c(OC)c1 ZINC000096315705 568725723 /nfs/dbraw/zinc/72/57/23/568725723.db2.gz DSPHVWXXBKUOMG-YVMONPNESA-N 0 0 410.430 3.808 50 30 HHEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O ZINC000005796315 568734255 /nfs/dbraw/zinc/73/42/55/568734255.db2.gz FYFIAKKNWGXOGG-JAIQZWGSSA-N 0 0 403.390 3.934 50 30 biogenic HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCO)cc1 ZINC000096336439 568736840 /nfs/dbraw/zinc/73/68/40/568736840.db2.gz WHMIHRWTERNGQS-QGZVFWFLSA-N 0 0 422.264 3.573 50 30 HHEARN CCOc1cc2c(cc1NC(=O)COc1c(Cl)cc(C#N)cc1OC)O[C@H](C)C2 ZINC000025052959 568739942 /nfs/dbraw/zinc/73/99/42/568739942.db2.gz DYKCXNBEZHKHDB-GFCCVEGCSA-N 0 0 416.861 3.960 50 30 HHEARN COc1ccc2ccccc2c1C=NNS(=O)(=O)c1ccc(Br)cc1 ZINC000254527003 568750523 /nfs/dbraw/zinc/75/05/23/568750523.db2.gz AJFBQYRWIPOIFW-UHFFFAOYSA-N 0 0 419.300 3.923 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001058513 568764999 /nfs/dbraw/zinc/76/49/99/568764999.db2.gz MNBZXUFUKSFRIQ-IBGZPJMESA-N 0 0 401.491 3.536 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2F)cc1 ZINC000002485870 568775174 /nfs/dbraw/zinc/77/51/74/568775174.db2.gz FSFKUUPFEXRRNL-FQEVSTJZSA-N 0 0 423.440 3.869 50 30 HHEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21 ZINC000002624036 568788676 /nfs/dbraw/zinc/78/86/76/568788676.db2.gz QCMCHUZDDTZHSQ-UHFFFAOYSA-N 0 0 424.501 3.864 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C ZINC000257358270 568818186 /nfs/dbraw/zinc/81/81/86/568818186.db2.gz SNMKPDYDNGYYEM-HJCADZPFSA-N 0 0 400.515 3.548 50 30 HHEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 ZINC000257359404 568818381 /nfs/dbraw/zinc/81/83/81/568818381.db2.gz ZZEABJWXAVDRKW-OTLFQUKESA-N 0 0 404.547 3.658 50 30 HHEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3 ZINC000003319867 568854158 /nfs/dbraw/zinc/85/41/58/568854158.db2.gz ZOTPDWJDJLDRFF-UKRRQHHQSA-N 0 0 417.600 3.920 50 30 HHEARN COc1ccc(-c2nnc(COC(=O)c3cc(C4CC4)nc(SC)c3C#N)o2)cc1 ZINC000012577606 568862824 /nfs/dbraw/zinc/86/28/24/568862824.db2.gz XWVQFUPJSUUEQU-UHFFFAOYSA-N 0 0 422.466 3.968 50 30 HHEARN C#CCOc1c(Cl)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC ZINC000003662699 568867213 /nfs/dbraw/zinc/86/72/13/568867213.db2.gz KDOXPHCGOFKIQW-WJDWOHSUSA-N 0 0 404.919 3.751 50 30 HHEARN Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2C)c1 ZINC000003289686 568872821 /nfs/dbraw/zinc/87/28/21/568872821.db2.gz ATSGJFIUMAOCNO-UHFFFAOYSA-N 0 0 407.499 3.613 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccc(Br)cc1 ZINC000003307491 568877555 /nfs/dbraw/zinc/87/75/55/568877555.db2.gz AVRKLARMNRQHNY-UHFFFAOYSA-N 0 0 407.651 3.699 50 30 HHEARN CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1 ZINC000003374744 568891066 /nfs/dbraw/zinc/89/10/66/568891066.db2.gz ADOOVTGJCDGLKI-UHFFFAOYSA-N 0 0 406.463 3.993 50 30 HHEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1 ZINC000001248670 568908593 /nfs/dbraw/zinc/90/85/93/568908593.db2.gz HALVZSHIKHOSLK-ZMOGYAJESA-N 0 0 401.422 3.577 50 30 HHEARN N#CCCN(C(=O)COC(=O)c1ccccc1Br)c1ccc(F)cc1 ZINC000003523472 568912262 /nfs/dbraw/zinc/91/22/62/568912262.db2.gz QLMDNEKSLFEWJT-UHFFFAOYSA-N 0 0 405.223 3.692 50 30 HHEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)N2NN=NC2=N1 ZINC000001417473 568934958 /nfs/dbraw/zinc/93/49/58/568934958.db2.gz MPSGRAXLKVXQBR-QGZVFWFLSA-N 0 0 409.833 3.557 50 30 HHEARN CCOC(=O)C1=CNc2ccccc2NC1=NC(=O)c1ccc(Br)o1 ZINC000004079725 568939012 /nfs/dbraw/zinc/93/90/12/568939012.db2.gz VYEJJIRQXQEBHA-UHFFFAOYSA-N 0 0 404.220 3.565 50 30 HHEARN O=[N+]([O-])c1ccc(N=NCc2cccs2)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000004184003 568949786 /nfs/dbraw/zinc/94/97/86/568949786.db2.gz HVCPRQXKXYCTNM-QGOAFFKASA-N 0 0 408.505 3.667 50 30 HHEARN COc1ccc(CC(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)c(OC)c1OC ZINC000012774998 568953740 /nfs/dbraw/zinc/95/37/40/568953740.db2.gz WVTJULHZDSITCI-UHFFFAOYSA-N 0 0 423.494 3.813 50 30 HHEARN CCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 ZINC000001436763 568957273 /nfs/dbraw/zinc/95/72/73/568957273.db2.gz GDGPHTHPVVWBQU-ZCOIRKDISA-N 0 0 407.469 3.999 50 30 HHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc(OC)c(F)c2)nc1C ZINC000012780535 568957587 /nfs/dbraw/zinc/95/75/87/568957587.db2.gz RBMMDEYCJQFYNK-UHFFFAOYSA-N 0 0 405.480 3.585 50 30 HHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(Br)cc2)cc1 ZINC000004309516 568960628 /nfs/dbraw/zinc/96/06/28/568960628.db2.gz IKGKUQUHHUPUEL-KRWDZBQOSA-N 0 0 402.244 3.947 50 30 HHEARN O=S(=O)(c1ccc2ccccc2c1)n1c2ccccc2nc1SCC#CCO ZINC000004385458 568963743 /nfs/dbraw/zinc/96/37/43/568963743.db2.gz LUPRGWWYZAYQSZ-UHFFFAOYSA-N 0 0 408.504 3.514 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(Cl)cc1 ZINC000004519851 568963794 /nfs/dbraw/zinc/96/37/94/568963794.db2.gz USBCDDVXFFKBFW-UHFFFAOYSA-N 0 0 406.924 3.675 50 30 HHEARN C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000004738782 568964258 /nfs/dbraw/zinc/96/42/58/568964258.db2.gz BGAGXQLEGBKWLX-FQEVSTJZSA-N 0 0 407.470 3.746 50 30 HHEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000006168410 568967165 /nfs/dbraw/zinc/96/71/65/568967165.db2.gz RYEWBFPBNQARHK-WZMONFQBSA-N 0 0 414.556 3.601 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 ZINC000008132266 568976708 /nfs/dbraw/zinc/97/67/08/568976708.db2.gz ANNQXTZVMZBJFK-MRXNPFEDSA-N 0 0 415.490 3.972 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3[nH]2)c1C#N ZINC000008215881 568982889 /nfs/dbraw/zinc/98/28/89/568982889.db2.gz YFMZPGADBHBDLQ-OAHLLOKOSA-N 0 0 409.515 3.763 50 30 HHEARN C=CCn1c(SCc2cn3ccccc3n2)nnc1[C@@H]1COc2ccccc2O1 ZINC000006105807 569003010 /nfs/dbraw/zinc/00/30/10/569003010.db2.gz OBUQXOVHHWPJEN-SFHVURJKSA-N 0 0 405.483 3.917 50 30 HHEARN C=CCN(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1nc(-c2ccccc2)cs1 ZINC000014724025 569003667 /nfs/dbraw/zinc/00/36/67/569003667.db2.gz QAFICRVBGFNMQH-HDICACEKSA-N 0 0 421.522 3.670 50 30 HHEARN C=CCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1OC ZINC000016702443 569005390 /nfs/dbraw/zinc/00/53/90/569005390.db2.gz FADOJOBDICFMJP-UHFFFAOYSA-N 0 0 420.259 3.818 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1 ZINC000016726181 569005423 /nfs/dbraw/zinc/00/54/23/569005423.db2.gz KHKKAATVLHZXTA-LBPRGKRZSA-N 0 0 401.442 3.924 50 30 HHEARN C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccc(OC)cc1 ZINC000016865089 569005501 /nfs/dbraw/zinc/00/55/01/569005501.db2.gz MMQNXZYOGBGSCF-HNNXBMFYSA-N 0 0 424.526 3.734 50 30 HHEARN C=CCn1c(N)cc(=O)nc1SCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000001144373 569006369 /nfs/dbraw/zinc/00/63/69/569006369.db2.gz QGJCRENNOFTVIH-UHFFFAOYSA-N 0 0 422.535 3.933 50 30 HHEARN C=CCNC(=O)c1cc(I)ccc1NC(=O)c1ccc(F)cc1 ZINC000002182449 569006965 /nfs/dbraw/zinc/00/69/65/569006965.db2.gz UNKZTXKUFUYZHY-UHFFFAOYSA-N 0 0 424.213 3.598 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000026602735 569042942 /nfs/dbraw/zinc/04/29/42/569042942.db2.gz UTJKHOYUEMXYRY-GOSISDBHSA-N 0 0 417.296 3.907 50 30 HHEARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1 ZINC000006378415 569045646 /nfs/dbraw/zinc/04/56/46/569045646.db2.gz MWIFXNIRCRVRHD-QGZVFWFLSA-N 0 0 411.259 3.587 50 30 HHEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(N2CCOCC2)cc1 ZINC000006382047 569046235 /nfs/dbraw/zinc/04/62/35/569046235.db2.gz QFQSDAQTHUMGBZ-CVKSISIWSA-N 0 0 411.465 3.960 50 30 HHEARN COc1ccc(CNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1OC ZINC000006408975 569047092 /nfs/dbraw/zinc/04/70/92/569047092.db2.gz GUQCCUTVESFKOT-UHFFFAOYSA-N 0 0 402.450 3.938 50 30 HHEARN CN(C)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000100826492 569050291 /nfs/dbraw/zinc/05/02/91/569050291.db2.gz YTVLQVOUYKRXCS-UHFFFAOYSA-N 0 0 409.449 3.857 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnnn1-c1ccccc1)CCCCC2 ZINC000001895999 569057194 /nfs/dbraw/zinc/05/71/94/569057194.db2.gz HLUJTZNLBANRGN-UHFFFAOYSA-N 0 0 410.528 3.595 50 30 HHEARN CN(CCC#N)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1 ZINC000006506113 569061751 /nfs/dbraw/zinc/06/17/51/569061751.db2.gz OLWXQLUXDUTVIL-UHFFFAOYSA-N 0 0 413.434 3.537 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1C#N ZINC000026983440 569065184 /nfs/dbraw/zinc/06/51/84/569065184.db2.gz SBLLRYBSOVXHNZ-GDZNZVCISA-N 0 0 401.532 3.650 50 30 HHEARN Cc1cc(Cl)ccc1OCc1nc(SCC(=O)Nc2cccc(C#N)c2)n[nH]1 ZINC000006590725 569068629 /nfs/dbraw/zinc/06/86/29/569068629.db2.gz YFAQOMUHSVBGQL-UHFFFAOYSA-N 0 0 413.890 3.948 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000005045167 569071621 /nfs/dbraw/zinc/07/16/21/569071621.db2.gz LRKXDYGAEOPIDW-NRFANRHFSA-N 0 0 424.497 3.792 50 30 HHEARN N#CC1(NC(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)CCCC1 ZINC000006651482 569082426 /nfs/dbraw/zinc/08/24/26/569082426.db2.gz IZDCZPUFTAVBFW-UHFFFAOYSA-N 0 0 412.902 3.731 50 30 HHEARN COc1ccc(CCNC(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1OC ZINC000006719700 569097862 /nfs/dbraw/zinc/09/78/62/569097862.db2.gz XKNVINFRPZIFLO-UHFFFAOYSA-N 0 0 415.515 3.852 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000006728036 569102287 /nfs/dbraw/zinc/10/22/87/569102287.db2.gz TUTDEIYPOUEQRY-OAQYLSRUSA-N 0 0 400.434 3.869 50 30 HHEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CCCC2=N3)c1 ZINC000006732483 569103509 /nfs/dbraw/zinc/10/35/09/569103509.db2.gz SSXKQYKOEFJAND-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccccc1)c1ccc(OC)c(OC)c1 ZINC000006745122 569107535 /nfs/dbraw/zinc/10/75/35/569107535.db2.gz GEHGSBHEZIFIBF-UHFFFAOYSA-N 0 0 408.498 3.849 50 30 HHEARN COc1cc(/C=C2\Oc3cc(OC(=O)N(C)C)cc(C)c3C2=O)cc(OC)c1OC ZINC000006758543 569113045 /nfs/dbraw/zinc/11/30/45/569113045.db2.gz ALNFWHGDLQEMRQ-PXNMLYILSA-N 0 0 413.426 3.697 50 30 HHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000065034332 569158038 /nfs/dbraw/zinc/15/80/38/569158038.db2.gz LZHXWFKGFOAMSJ-UHFFFAOYSA-N 0 0 411.465 3.842 50 30 HHEARN Cc1oc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc1C(=O)N1CCCCC1 ZINC000065232247 569201918 /nfs/dbraw/zinc/20/19/18/569201918.db2.gz WOPHCGBKVLQZLP-UHFFFAOYSA-N 0 0 406.486 3.501 50 30 HHEARN C=CCNC(=O)[C@@H](C)Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 ZINC000007207340 569228547 /nfs/dbraw/zinc/22/85/47/569228547.db2.gz GEDVXMDWMDNWJL-HZPDHXFCSA-N 0 0 417.554 3.736 50 30 HHEARN C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cccc(C#N)c1 ZINC000007243599 569229866 /nfs/dbraw/zinc/22/98/66/569229866.db2.gz RUGDVVHVGGFDLQ-INIZCTEOSA-N 0 0 400.486 3.982 50 30 HHEARN N#Cc1ccnc(NC(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)c1 ZINC000170610437 569245289 /nfs/dbraw/zinc/24/52/89/569245289.db2.gz GRMNIVYUERMHQQ-UHFFFAOYSA-N 0 0 411.215 3.813 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(-c2cc(Br)cs2)no1 ZINC000170623556 569249780 /nfs/dbraw/zinc/24/97/80/569249780.db2.gz UMXIULAMSQKAIH-UHFFFAOYSA-N 0 0 405.277 3.523 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C\c1cccc2[nH]ccc21 ZINC000008993138 569270079 /nfs/dbraw/zinc/27/00/79/569270079.db2.gz UJOORUUXBZAGGW-STZFKDTASA-N 0 0 415.474 3.991 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 ZINC000017138138 569275395 /nfs/dbraw/zinc/27/53/95/569275395.db2.gz NYJZYUHIQMEJRP-FQEVSTJZSA-N 0 0 405.406 3.772 50 30 HHEARN CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OC(C)C ZINC000017154777 569275797 /nfs/dbraw/zinc/27/57/97/569275797.db2.gz HHNNIWRUFRAQBV-SDQBBNPISA-N 0 0 415.227 3.793 50 30 HHEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccccc1 ZINC000002825654 569278162 /nfs/dbraw/zinc/27/81/62/569278162.db2.gz DVCXGPXWAUOOBP-VLZBMTSBSA-N 0 0 411.527 3.992 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(F)c2)cc1 ZINC000006308953 569279726 /nfs/dbraw/zinc/27/97/26/569279726.db2.gz UINUZKOKQXVXPM-HXUWFJFHSA-N 0 0 411.429 3.615 50 30 HHEARN CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccc3c(c1)OCO3)C1(O2)C(=O)CC(C)(C)CC1=O ZINC000002099234 569281163 /nfs/dbraw/zinc/28/11/63/569281163.db2.gz MRFGCFYCCIMXOB-OAQYLSRUSA-N 0 0 410.466 3.869 50 30 biogenic HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccn1 ZINC000002522470 569282872 /nfs/dbraw/zinc/28/28/72/569282872.db2.gz BPFIQNDRDZSEQM-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccc(O)c(OC)c3)C(=O)N2C)cc1 ZINC000252591362 569295515 /nfs/dbraw/zinc/29/55/15/569295515.db2.gz BALKQDJKCNJPQX-NLUKZUHQSA-N 0 0 412.467 3.811 50 30 HHEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000252636510 569317261 /nfs/dbraw/zinc/31/72/61/569317261.db2.gz XJERGBKOONYSLW-UHFFFAOYSA-N 0 0 410.495 3.895 50 30 HHEARN COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253500031 569382113 /nfs/dbraw/zinc/38/21/13/569382113.db2.gz UGMWRFLQZPETPD-XENFWXCCSA-N 0 0 404.547 3.554 50 30 biogenic HHEARN N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008616713 569389831 /nfs/dbraw/zinc/38/98/31/569389831.db2.gz UFZMUQGKVYYOHM-UHFFFAOYSA-N 0 0 421.390 3.898 50 30 HHEARN Cc1cc(C#N)ccc1NC1CCC(OC(=O)[C@H]2CCCN2C(=O)C(F)(F)F)CC1 ZINC000225390919 569393484 /nfs/dbraw/zinc/39/34/84/569393484.db2.gz SVGCLGHEPJZEFV-LEOMRAHMSA-N 0 0 423.435 3.686 50 30 HHEARN C[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002420279 569398007 /nfs/dbraw/zinc/39/80/07/569398007.db2.gz XSRJOWHRMQXDBM-WBMJQRKESA-N 0 0 411.849 3.919 50 30 HHEARN Cn1c(=O)oc2cc(NC(=O)c3c(O)cnc4c(Br)cccc43)ccc21 ZINC000328593892 569415596 /nfs/dbraw/zinc/41/55/96/569415596.db2.gz XAEGFSDBCVIVRB-UHFFFAOYSA-N 0 0 414.215 3.784 50 30 HHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1 ZINC000038653601 571052483 /nfs/dbraw/zinc/05/24/83/571052483.db2.gz KJBVOHIXYMTQOP-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN CCOc1cc(-c2c3c(C)nn(-c4ccc(F)cc4)c3[nH]c(=O)c2C#N)ccc1O ZINC000008578988 571082711 /nfs/dbraw/zinc/08/27/11/571082711.db2.gz BMQCEVMMDFTZMG-UHFFFAOYSA-N 0 0 404.401 3.804 50 30 HHEARN COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000008844459 571124964 /nfs/dbraw/zinc/12/49/64/571124964.db2.gz OFTOOHZSJHAJHU-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN COc1ccc(-c2nc(NCc3ccccc3C[NH+]3CCCC3)[n-]c(=O)c2C#N)cc1 ZINC000040130019 571182162 /nfs/dbraw/zinc/18/21/62/571182162.db2.gz QCWPBWIIZOUMKP-UHFFFAOYSA-N 0 0 415.497 3.937 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)CCc3ccccc3)ccc2OCC(C)(C)C1=O ZINC000009171317 571233879 /nfs/dbraw/zinc/23/38/79/571233879.db2.gz VWGMMDYFOPWMSY-UHFFFAOYSA-N 0 0 414.527 3.609 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc2c(c1)OCO2 ZINC000009290053 571245516 /nfs/dbraw/zinc/24/55/16/571245516.db2.gz GUKKBZACVFPJQF-UHFFFAOYSA-N 0 0 424.482 3.599 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009329838 571248679 /nfs/dbraw/zinc/24/86/79/571248679.db2.gz BGDOVNMZZRPIHA-GOSISDBHSA-N 0 0 420.446 3.697 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009419574 571256762 /nfs/dbraw/zinc/25/67/62/571256762.db2.gz RURSJFPPBULSRU-HFJCDAHVSA-N 0 0 424.588 3.513 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009419988 571256886 /nfs/dbraw/zinc/25/68/86/571256886.db2.gz HWRLUAOOVCCYMP-OVGZCAFISA-N 0 0 424.588 3.513 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000009496140 571263143 /nfs/dbraw/zinc/26/31/43/571263143.db2.gz HYNXFCSVNCHGGG-MRXNPFEDSA-N 0 0 422.407 3.972 50 30 HHEARN CC(=O)C1c2nc3ccccc3n2C(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000009644744 571276157 /nfs/dbraw/zinc/27/61/57/571276157.db2.gz FBDGJYLEOZOVLA-GOTSBHOMSA-N 0 0 423.472 3.842 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O ZINC000009702187 571280542 /nfs/dbraw/zinc/28/05/42/571280542.db2.gz BSJKGUYQIYPRNB-NGVVTVSOSA-N 0 0 421.493 3.799 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000009763865 571284781 /nfs/dbraw/zinc/28/47/81/571284781.db2.gz DVOXVOCLAGYZOC-GOSISDBHSA-N 0 0 422.462 3.949 50 30 HHEARN CSc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1 ZINC000010021660 571294024 /nfs/dbraw/zinc/29/40/24/571294024.db2.gz OUTNMGBLKVLJPV-UHFFFAOYSA-N 0 0 419.557 3.922 50 30 HHEARN C=CCn1c(SCC(=O)N2CCO[C@@H](C)C2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000010409641 571302101 /nfs/dbraw/zinc/30/21/01/571302101.db2.gz NCXBFALSBPROLJ-INIZCTEOSA-N 0 0 414.575 3.768 50 30 HHEARN COc1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 ZINC000004953875 571308849 /nfs/dbraw/zinc/30/88/49/571308849.db2.gz BIADPFLEYLBXOR-UDWIEESQSA-N 0 0 416.528 3.515 50 30 HHEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001124384 960458544 /nfs/dbraw/zinc/45/85/44/960458544.db2.gz FSIRKMCLYFZIJB-FQEVSTJZSA-N 0 0 404.426 3.596 50 30 HHEARN Cc1ccc(Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2[N+](=O)[O-])cc1 ZINC000004871508 960622138 /nfs/dbraw/zinc/62/21/38/960622138.db2.gz JJLGSITWILKCDD-UHFFFAOYSA-N 0 0 402.476 3.898 50 30 HHEARN Cc1ccc(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1C ZINC000007778530 961317908 /nfs/dbraw/zinc/31/79/08/961317908.db2.gz UYWWTMLIPDNHJJ-UHFFFAOYSA-N 0 0 417.556 3.505 50 30 HHEARN CCCNS(=O)(=O)c1ccc(C=CC(=O)[C@@H](C#N)c2nc(C(C)C)cs2)cc1 ZINC000084756621 969037610 /nfs/dbraw/zinc/03/76/10/969037610.db2.gz KHYJLKWFZMACEN-PYUISTEWSA-N 0 0 417.556 3.844 50 30 HHEARN COc1ccc(Cc2sc(=O)[nH]c2N=Nc2ncnc3ccccc32)cc1OC ZINC000096893648 969054417 /nfs/dbraw/zinc/05/44/17/969054417.db2.gz XKIJTOLDSOUWAQ-LICLKQGHSA-N 0 0 407.455 3.870 50 30 HHEARN CCN1C/C(=C/c2ccc(C(=O)OC)cc2)C(=O)/C(=C\c2ccc(C(=O)OC)cc2)C1 ZINC000097993057 969182712 /nfs/dbraw/zinc/18/27/12/969182712.db2.gz ZNWLMBIPJPYQMY-JZTLMNBPSA-N 0 0 419.477 3.631 50 30 HHEARN O=C1N/C(=N\N=Cc2ccccc2O)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000254402325 970572134 /nfs/dbraw/zinc/57/21/34/970572134.db2.gz HCTFNLOJTXUFKE-HNNXBMFYSA-N 0 0 407.467 3.871 50 30 HHEARN COc1cc(C=NOCC(=O)N[C@H]2CCCc3ccccc32)cc(Cl)c1OC ZINC000254411548 970572246 /nfs/dbraw/zinc/57/22/46/970572246.db2.gz GDNMWMOGQULVFJ-SFHVURJKSA-N 0 0 402.878 3.902 50 30 HHEARN CC(=NOCC(=O)OCc1cc(=O)oc2cc(C)c(C)cc12)c1ccc2c(c1)OCO2 ZINC000254448210 970573004 /nfs/dbraw/zinc/57/30/04/970573004.db2.gz DYYAVKHGHACXGT-UHFFFAOYSA-N 0 0 423.421 3.623 50 30 HHEARN Cc1nnc(SCC(=O)N(C)Cc2ccccc2)n1N=Cc1ccc(Cl)cc1 ZINC000254616060 970575497 /nfs/dbraw/zinc/57/54/97/970575497.db2.gz XUGQYBYYHHIWJW-UHFFFAOYSA-N 0 0 413.934 3.873 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1 ZINC000254606778 970575772 /nfs/dbraw/zinc/57/57/72/970575772.db2.gz JSYSIHPCWGPBTD-RBUKOAKNSA-N 0 0 414.552 3.527 50 30 HHEARN CCC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1 ZINC000254816186 970580250 /nfs/dbraw/zinc/58/02/50/970580250.db2.gz KTYLJCZOGKQPJB-UHFFFAOYSA-N 0 0 413.402 3.597 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)CN1C(=O)COc2ccccc21 ZINC000254845998 970581550 /nfs/dbraw/zinc/58/15/50/970581550.db2.gz IEGIHMIRNSDMDQ-UHFFFAOYSA-N 0 0 415.902 3.637 50 30 HHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2Cl)c2ccccc21 ZINC000020739326 518265985 /nfs/dbraw/zinc/26/59/85/518265985.db2.gz CGKJRLVHPSZBDF-JOCHJYFZSA-N 0 0 402.841 3.783 50 30 HHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2Cl)c2ccccc21 ZINC000020739323 518266034 /nfs/dbraw/zinc/26/60/34/518266034.db2.gz CGKJRLVHPSZBDF-QFIPXVFZSA-N 0 0 402.841 3.783 50 30 HHEARN C#CCN1c2cc(F)ccc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032095159 518271918 /nfs/dbraw/zinc/27/19/18/518271918.db2.gz WSSMYQLIGRNQRW-HSZRJFAPSA-N 0 0 400.413 3.577 50 30 HHEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000012196201 518687621 /nfs/dbraw/zinc/68/76/21/518687621.db2.gz CLZCSMITLPSWTC-HTAPYJJXSA-N 0 0 418.965 3.700 50 30 HHEARN C=CCN(Cc1cccc(-c2nc([C@H]3CCCO3)cc(=O)[nH]2)c1)Cc1ccccn1 ZINC000023192330 518783643 /nfs/dbraw/zinc/78/36/43/518783643.db2.gz ASDCKZWRYAGFPX-JOCHJYFZSA-N 0 0 402.498 3.872 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C ZINC000021930407 518790458 /nfs/dbraw/zinc/79/04/58/518790458.db2.gz BDRYMWLMOWNVQE-UHFFFAOYSA-N 0 0 423.464 3.969 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Br)SC1=S ZINC000022276293 518824814 /nfs/dbraw/zinc/82/48/14/518824814.db2.gz DUOLBQXBVOEFEI-QPEQYQDCSA-N 0 0 400.319 3.854 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2C)CC1=O ZINC000016903090 518872563 /nfs/dbraw/zinc/87/25/63/518872563.db2.gz BOKOJBZYOPNUKA-UXHICEINSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)CC1 ZINC000033274691 518884934 /nfs/dbraw/zinc/88/49/34/518884934.db2.gz ARYLUMABUZQVTH-UHFFFAOYSA-N 0 0 410.539 3.700 50 30 HHEARN C=CCNC(=O)CCc1nc2onc(-c3ccc(F)cc3)c2c(N2CCCCC2)n1 ZINC000065056131 518885549 /nfs/dbraw/zinc/88/55/49/518885549.db2.gz JLALMMNCKVMUOW-UHFFFAOYSA-N 0 0 409.465 3.649 50 30 HHEARN C=CCNC(=O)N1CCN([C@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1 ZINC000036311064 518904168 /nfs/dbraw/zinc/90/41/68/518904168.db2.gz MGIJAGFKODDMHW-QFIPXVFZSA-N 0 0 412.578 3.821 50 30 HHEARN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(C)cc3)ccc2s1 ZINC000046058582 518932327 /nfs/dbraw/zinc/93/23/27/518932327.db2.gz QGAGCCCAKRNNAS-UHFFFAOYSA-N 0 0 400.525 3.951 50 30 HHEARN C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1 ZINC000027023230 519019320 /nfs/dbraw/zinc/01/93/20/519019320.db2.gz ZAWJXYWJYMOOQB-ZMLBWKPJSA-N 0 0 405.454 3.573 50 30 HHEARN C=CCn1c(-c2occc2C)nn(CN2Cc3ccccc3C[C@H]2C(=O)OC)c1=S ZINC000035515146 519150052 /nfs/dbraw/zinc/15/00/52/519150052.db2.gz HEXRYGUCKFYCJX-SFHVURJKSA-N 0 0 424.526 3.726 50 30 HHEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)Nc1ccc(F)cc1Cl ZINC000032885498 519162569 /nfs/dbraw/zinc/16/25/69/519162569.db2.gz MEMVHTPNOOOILX-UHFFFAOYSA-N 0 0 404.854 3.501 50 30 HHEARN C=CCn1c(C(=O)NC2CCCCCCC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031357 519166148 /nfs/dbraw/zinc/16/61/48/519166148.db2.gz RMNFAHNIQQVUFV-UHFFFAOYSA-N 0 0 417.575 3.920 50 30 HHEARN C=CCn1c(C(=O)N[C@@H](C)c2ccccc2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561452 519167985 /nfs/dbraw/zinc/16/79/85/519167985.db2.gz ZEKZHLLWSNBLCD-INIZCTEOSA-N 0 0 411.527 3.569 50 30 HHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3OC)nc21 ZINC000000796579 519264741 /nfs/dbraw/zinc/26/47/41/519264741.db2.gz XPXZIUBCLHZLPV-UHFFFAOYSA-N 0 0 405.483 3.905 50 30 HHEARN CC(=O)Nc1ccc(-c2oc(/C=N/N)c([N+](=O)[O-])c2-c2ccc(NC(C)=O)cc2)cc1 ZINC000025574544 519708533 /nfs/dbraw/zinc/70/85/33/519708533.db2.gz KTNAGOAYPCIXTE-FOKLQQMPSA-N 0 0 421.413 3.731 50 30 HHEARN CC(C)CNC(=O)c1ccc2c(c1)nc(SCC#N)n(-c1cccc(F)c1)c2=O ZINC000033077610 519742006 /nfs/dbraw/zinc/74/20/06/519742006.db2.gz FYKJEIRCBLHHRZ-UHFFFAOYSA-N 0 0 410.474 3.526 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000008752933 519829005 /nfs/dbraw/zinc/82/90/05/519829005.db2.gz VLSINZIVCYNFRO-FQEVSTJZSA-N 0 0 412.540 3.798 50 30 HHEARN CCCCCCCCCCCCC(=O)NC[C@H](O)C[N+](CC)(CC)CC(=O)[O-] ZINC000220971266 519986853 /nfs/dbraw/zinc/98/68/53/519986853.db2.gz BJYJFIJCHNERHZ-FQEVSTJZSA-O 0 0 401.612 3.716 50 30 HHEARN CCCCCN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O ZINC000033316557 520179925 /nfs/dbraw/zinc/17/99/25/520179925.db2.gz GTYNNHXDFYPCJA-UHFFFAOYSA-N 0 0 413.495 3.996 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)ccc1OC ZINC000001476187 520504944 /nfs/dbraw/zinc/50/49/44/520504944.db2.gz SETLCXIVWMRFBX-FQEVSTJZSA-N 0 0 405.450 3.835 50 30 HHEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859782 521511196 /nfs/dbraw/zinc/51/11/96/521511196.db2.gz VPGVZFBSEYBQER-WJCPARMISA-N 0 0 420.487 3.515 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1 ZINC000013403481 521520814 /nfs/dbraw/zinc/52/08/14/521520814.db2.gz OAFYWZHATGGDBU-WXVFVKJXSA-N 0 0 401.463 3.815 50 30 HHEARN CCNC(=O)[C@H](C)Sc1nc(C)c(C(=O)N(CC)CC)c(-c2ccco2)c1C#N ZINC000032741886 521745705 /nfs/dbraw/zinc/74/57/05/521745705.db2.gz XYRITAPRMLLNRG-AWEZNQCLSA-N 0 0 414.531 3.620 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008743920 522243839 /nfs/dbraw/zinc/24/38/39/522243839.db2.gz ALWWPIJQBBEARY-HXUWFJFHSA-N 0 0 419.506 3.988 50 30 HHEARN COc1cc(OC)cc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1 ZINC000020718734 522885835 /nfs/dbraw/zinc/88/58/35/522885835.db2.gz DUYVEAFNEIDVAS-NSPYISDASA-N 0 0 408.414 3.659 50 30 HHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036257153 522895500 /nfs/dbraw/zinc/89/55/00/522895500.db2.gz PGGFGNGICBDWLW-MHWRWJLKSA-N 0 0 401.415 3.693 50 30 HHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccccc2OC)c1C ZINC000032973327 523636540 /nfs/dbraw/zinc/63/65/40/523636540.db2.gz FCVHGUKOTJHATH-UHFFFAOYSA-N 0 0 419.529 3.969 50 30 HHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2cccc(OC)c2)c1C ZINC000032972167 523638327 /nfs/dbraw/zinc/63/83/27/523638327.db2.gz MGKZERWMAOTUHQ-UHFFFAOYSA-N 0 0 405.502 3.927 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccccc1)NCCc1c(C)nn(C)c1C ZINC000032973799 523817046 /nfs/dbraw/zinc/81/70/46/523817046.db2.gz DYFKTPRXFBHSAN-UHFFFAOYSA-N 0 0 419.529 3.795 50 30 HHEARN COCCOc1ccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)cc1 ZINC000044027680 524041827 /nfs/dbraw/zinc/04/18/27/524041827.db2.gz IDWHYBNKIIKPPL-DHZHZOJOSA-N 0 0 418.493 3.993 50 30 HHEARN Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)NC(C)C)ccc3c2=O)c1 ZINC000033077656 524356957 /nfs/dbraw/zinc/35/69/57/524356957.db2.gz DEDPBEXNUHSCAN-UHFFFAOYSA-N 0 0 406.511 3.756 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCc1c(C)nn(C)c1C ZINC000032972578 524530675 /nfs/dbraw/zinc/53/06/75/524530675.db2.gz YXYDLMRTVZOFBK-UHFFFAOYSA-N 0 0 409.465 3.583 50 30 HHEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000027532712 524581259 /nfs/dbraw/zinc/58/12/59/524581259.db2.gz NJESUULJXFVFLC-NRFANRHFSA-N 0 0 418.453 3.905 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000017092981 524891558 /nfs/dbraw/zinc/89/15/58/524891558.db2.gz SKEOOAINIBETOE-KBXCAEBGSA-N 0 0 422.437 3.616 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000018222427 525399284 /nfs/dbraw/zinc/39/92/84/525399284.db2.gz DIDFJVQPFNEISS-ASSNKEHSSA-N 0 0 408.408 3.981 50 30 HHEARN COc1ccc2[nH]c(C)c(C(=O)C3=CN(C)CCc4cc5c(c(OC)c43)OCO5)c2c1 ZINC000049543188 525479482 /nfs/dbraw/zinc/47/94/82/525479482.db2.gz LRNRFBCAXFYJKV-UHFFFAOYSA-N 0 0 420.465 3.934 50 30 biogenic HHEARN C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000039461959 526019235 /nfs/dbraw/zinc/01/92/35/526019235.db2.gz KLLZDDNCLSOITH-DABDWFRDSA-N 0 0 421.526 3.729 50 30 HHEARN COc1cccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000001214944 526060425 /nfs/dbraw/zinc/06/04/25/526060425.db2.gz OQZCBVBRHKLUHX-HZHRSRAPSA-N 0 0 410.495 3.895 50 30 HHEARN COc1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1 ZINC000018045826 526142240 /nfs/dbraw/zinc/14/22/40/526142240.db2.gz AKSOOQODQJIGSB-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)N2CCC[C@H](c3nnc4ccccn43)C2)c1C#N ZINC000032904421 526212684 /nfs/dbraw/zinc/21/26/84/526212684.db2.gz VQHIOJDSKGQOIQ-HNNXBMFYSA-N 0 0 418.526 3.615 50 30 HHEARN CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2 ZINC000032655363 526213301 /nfs/dbraw/zinc/21/33/01/526213301.db2.gz ZSAGRQPRPBPIMC-OAHLLOKOSA-N 0 0 410.499 3.710 50 30 HHEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(F)c(Cl)c1 ZINC000044027430 526304300 /nfs/dbraw/zinc/30/43/00/526304300.db2.gz MSGRXXOLRYVACZ-OGOUPESXSA-N 0 0 417.289 3.893 50 30 HHEARN N#CCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3c4ccccc4sc3n2)cc1 ZINC000032708001 526472879 /nfs/dbraw/zinc/47/28/79/526472879.db2.gz ZALCCTVITBEXNM-JXMROGBWSA-N 0 0 417.446 3.568 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NCCC3=CCCCC3)o2)cc1S(=O)(=O)N(C)C ZINC000040282959 526752788 /nfs/dbraw/zinc/75/27/88/526752788.db2.gz PAWXAHPSIAVDBG-UHFFFAOYSA-N 0 0 404.492 3.667 50 30 HHEARN N=C(NOC(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000012369851 526805384 /nfs/dbraw/zinc/80/53/84/526805384.db2.gz WGDTVUMYWCLGEI-UHFFFAOYSA-N 0 0 412.677 3.645 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccc(F)cc1 ZINC000032973763 527622761 /nfs/dbraw/zinc/62/27/61/527622761.db2.gz LOPKQWYJMKYENQ-UHFFFAOYSA-N 0 0 407.493 3.925 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Cl)c2)o1 ZINC000000702755 557062420 /nfs/dbraw/zinc/06/24/20/557062420.db2.gz PATGTGZENOSISQ-QAPCUYQASA-N 0 0 401.846 3.999 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1 ZINC000000808739 557087197 /nfs/dbraw/zinc/08/71/97/557087197.db2.gz CNNSCJDACOPSNX-JTSKRJEESA-N 0 0 404.466 3.625 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000000868621 557106566 /nfs/dbraw/zinc/10/65/66/557106566.db2.gz YEXQWILLFDNBGY-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3N(C(=O)c1ccccc1)CC2 ZINC000000908843 557116106 /nfs/dbraw/zinc/11/61/06/557116106.db2.gz JSRKXRYSCMSCML-IBGZPJMESA-N 0 0 401.462 3.780 50 30 HHEARN 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)o1 ZINC000001461110 557268546 /nfs/dbraw/zinc/26/85/46/557268546.db2.gz RDLJZNUMTRHEIM-BJKKNDFBSA-N 0 0 415.486 3.543 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000002057135 557303239 /nfs/dbraw/zinc/30/32/39/557303239.db2.gz UOSVFZFRWDFDCL-GOSISDBHSA-N 0 0 420.303 3.607 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002058520 557303476 /nfs/dbraw/zinc/30/34/76/557303476.db2.gz MYGJTHTZZLMFRU-IBGZPJMESA-N 0 0 401.846 3.766 50 30 HHEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000002245856 557330773 /nfs/dbraw/zinc/33/07/73/557330773.db2.gz XEQMEILRSPJQOZ-JFLMPSFJSA-N 0 0 415.501 3.754 50 30 HHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)Nc2ccc(Br)cc21 ZINC000002314617 557336683 /nfs/dbraw/zinc/33/66/83/557336683.db2.gz CLMXZXGFBVUPER-GYPUDXTBSA-N 0 0 416.227 3.640 50 30 HHEARN CC(=O)O[C@@H](C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccccc1)c1ccccc1 ZINC000002346095 557338743 /nfs/dbraw/zinc/33/87/43/557338743.db2.gz PRXIZIVNNUSXDJ-HXUWFJFHSA-N 0 0 417.469 3.614 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 ZINC000004259538 557532965 /nfs/dbraw/zinc/53/29/65/557532965.db2.gz OBNXZRBXKGYJDX-DEDYPNTBSA-N 0 0 400.481 3.588 50 30 HHEARN CCOc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)ccc1O ZINC000004436304 557555344 /nfs/dbraw/zinc/55/53/44/557555344.db2.gz OZMCQSAGIBCZSY-QGZVFWFLSA-N 0 0 400.504 3.762 50 30 HHEARN CN(/N=C/c1ccc(Cl)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004478028 557557857 /nfs/dbraw/zinc/55/78/57/557557857.db2.gz KEUYXBDCTCRDOW-XQNSMLJCSA-N 0 0 413.957 3.976 50 30 HHEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(C)C)cc1 ZINC000004520065 557562980 /nfs/dbraw/zinc/56/29/80/557562980.db2.gz YVQYNBIHTOTTKX-GOSISDBHSA-N 0 0 413.477 3.845 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000004649769 557575538 /nfs/dbraw/zinc/57/55/38/557575538.db2.gz URDNHOLFMKVITJ-ICSRJNTNSA-N 0 0 411.429 3.592 50 30 HHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc(O)c2)C1=O ZINC000004688340 557581436 /nfs/dbraw/zinc/58/14/36/557581436.db2.gz KHULRQCVCGHDIG-WJDWOHSUSA-N 0 0 412.423 3.844 50 30 HHEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(Cl)cc2)c(C)cc1Br ZINC000004833470 557604298 /nfs/dbraw/zinc/60/42/98/557604298.db2.gz VAZNTRKEVDLUHW-UHFFFAOYSA-N 0 0 411.683 3.962 50 30 HHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)c1 ZINC000004914162 557613263 /nfs/dbraw/zinc/61/32/63/557613263.db2.gz NAFDNOADHKVFOY-DNVCBOLYSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004915136 557613617 /nfs/dbraw/zinc/61/36/17/557613617.db2.gz NBOUQYDCZNBVAU-AEFFLSMTSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)cc2OC)c1 ZINC000004987341 557621376 /nfs/dbraw/zinc/62/13/76/557621376.db2.gz CFVGJLDTGHQKGN-DNVCBOLYSA-N 0 0 407.466 3.717 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@H]2c1ccco1 ZINC000005345882 557646031 /nfs/dbraw/zinc/64/60/31/557646031.db2.gz UDRDOANPFQJPRH-SFHVURJKSA-N 0 0 413.437 3.947 50 30 HHEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccco1 ZINC000005345467 557646081 /nfs/dbraw/zinc/64/60/81/557646081.db2.gz OLTGGRJYRFHJBQ-IBGZPJMESA-N 0 0 414.421 3.924 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000006186955 557693482 /nfs/dbraw/zinc/69/34/82/557693482.db2.gz QLPTVHMEVBTYGL-CQSZACIVSA-N 0 0 412.471 3.601 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000006785932 557720966 /nfs/dbraw/zinc/72/09/66/557720966.db2.gz JWXNNXPMPNSMPL-GOSISDBHSA-N 0 0 401.846 3.660 50 30 HHEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1 ZINC000002728857 557753869 /nfs/dbraw/zinc/75/38/69/557753869.db2.gz MMCSBRUNNQTYDZ-DJUDNFEDSA-N 0 0 403.454 3.623 50 30 HHEARN CC(=NN=C(N)Sc1cc(O)n(-c2cccc(Cl)c2)c1O)c1cccs1 ZINC000008682369 557799846 /nfs/dbraw/zinc/79/98/46/557799846.db2.gz XTUFATGFDUMBJN-ANKPHQHTSA-N 0 0 406.920 3.506 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000008744095 557804376 /nfs/dbraw/zinc/80/43/76/557804376.db2.gz AQMOEBANJSZVKB-LJQANCHMSA-N 0 0 422.462 3.636 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC ZINC000008914746 557813909 /nfs/dbraw/zinc/81/39/09/557813909.db2.gz RYIYVUASHWRCGG-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN CC(=CC(=O)C(F)(F)F)Nc1ccc(C(=O)N2NC(C)=C[C@]2(O)C(F)(F)F)cc1 ZINC000008989874 557817575 /nfs/dbraw/zinc/81/75/75/557817575.db2.gz FFESBHRKLUCJIK-HEWZJLJBSA-N 0 0 423.313 3.606 50 30 HHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008996758 557818383 /nfs/dbraw/zinc/81/83/83/557818383.db2.gz QBWWNTOQWHFIPV-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1Br ZINC000009334906 557837662 /nfs/dbraw/zinc/83/76/62/557837662.db2.gz NHTYJQJCFIIIMA-VXLYETTFSA-N 0 0 419.304 3.799 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000019774827 558280844 /nfs/dbraw/zinc/28/08/44/558280844.db2.gz OAIDMHNLUUBJRV-QFIPXVFZSA-N 0 0 404.466 3.672 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000019781622 558281073 /nfs/dbraw/zinc/28/10/73/558281073.db2.gz RFPWYHMOHQJULO-HXUWFJFHSA-N 0 0 407.466 3.960 50 30 biogenic HHEARN COc1ccc2nc(NC(=N)NC(=S)Nc3ccc(Cl)cc3)nc(C)c2c1 ZINC000019859362 558297247 /nfs/dbraw/zinc/29/72/47/558297247.db2.gz APVVROHAABVKEE-UHFFFAOYSA-N 0 0 400.895 3.533 50 30 HHEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000012417115 558402243 /nfs/dbraw/zinc/40/22/43/558402243.db2.gz CBUFNIQISVZYKC-BWORXHKJSA-N 0 0 403.891 3.939 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)C[C@H](C)O1 ZINC000012416234 558402357 /nfs/dbraw/zinc/40/23/57/558402357.db2.gz HJECZIZLOJKVJV-ZIFCJYIRSA-N 0 0 416.481 3.594 50 30 HHEARN C=CCn1c(S[C@H](CCC)C(=O)OCC)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346112 558427304 /nfs/dbraw/zinc/42/73/04/558427304.db2.gz AZEBLFIKLWCPAX-QGZVFWFLSA-N 0 0 405.520 3.972 50 30 HHEARN N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1 ZINC000005803767 558464794 /nfs/dbraw/zinc/46/47/94/558464794.db2.gz SRWWVRUNFBGWIK-UHFFFAOYSA-N 0 0 411.508 3.690 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1 ZINC000013216508 558526301 /nfs/dbraw/zinc/52/63/01/558526301.db2.gz XPHIWNCHMRYWTQ-GOSISDBHSA-N 0 0 401.484 3.760 50 30 HHEARN CCOC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 ZINC000013727184 558584786 /nfs/dbraw/zinc/58/47/86/558584786.db2.gz HWABKFLFZVITMS-UHFFFAOYSA-N 0 0 405.479 3.703 50 30 HHEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccccc2)=C(C(C)=O)S3)cc1 ZINC000004518346 558642416 /nfs/dbraw/zinc/64/24/16/558642416.db2.gz IJLLJPSDWZLHID-UHFFFAOYSA-N 0 0 406.467 3.502 50 30 HHEARN Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCCC[C@@H]2C)C1=O ZINC000004543988 558664138 /nfs/dbraw/zinc/66/41/38/558664138.db2.gz WORKZFNDGSGHDP-YEUWRSSNSA-N 0 0 421.570 3.864 50 30 HHEARN N#Cc1cccc(C(=O)Nc2cc(-c3ccc(I)cc3)[nH]n2)c1 ZINC000072275202 558701422 /nfs/dbraw/zinc/70/14/22/558701422.db2.gz NNJNRMPUPSFIPQ-UHFFFAOYSA-N 0 0 414.206 3.805 50 30 HHEARN N=C(NN=Cc1ccc(Br)cc1)NN=Cc1ccc(Br)cc1 ZINC000032620577 558754833 /nfs/dbraw/zinc/75/48/33/558754833.db2.gz GGHXKKZQNZZKCW-QJUDHZBZSA-N 0 0 423.112 3.694 50 30 HHEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)[C@@H](C)CC#N)c([N+](=O)[O-])c1 ZINC000072307688 558767394 /nfs/dbraw/zinc/76/73/94/558767394.db2.gz BNPZUZNSFQNVQY-HNNXBMFYSA-N 0 0 402.476 3.548 50 30 HHEARN COc1ccccc1Oc1ccc(NC(=O)N(CCC#N)CCN2CCOCC2)cc1 ZINC000072309825 558778375 /nfs/dbraw/zinc/77/83/75/558778375.db2.gz VVIJTTVFVAKFMZ-UHFFFAOYSA-N 0 0 424.501 3.567 50 30 HHEARN N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000016320062 558785906 /nfs/dbraw/zinc/78/59/06/558785906.db2.gz SSCNGDPQPIZKJC-UHFFFAOYSA-N 0 0 418.620 3.798 50 30 HHEARN COc1ccc([C@@H]2CC(=O)c3cc(C#N)c(=O)n(-c4cccc(F)c4)c3C2)cc1OC ZINC000032985460 558805820 /nfs/dbraw/zinc/80/58/20/558805820.db2.gz XXVUVVYKEJXULO-HNNXBMFYSA-N 0 0 418.424 3.778 50 30 HHEARN COc1ccc(OCc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 ZINC000017092452 558820929 /nfs/dbraw/zinc/82/09/29/558820929.db2.gz CCGLGRYGPBNUHF-CIAFOILYSA-N 0 0 420.874 3.833 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000017112961 558822797 /nfs/dbraw/zinc/82/27/97/558822797.db2.gz UKVOJCCRSSPRHI-FQEVSTJZSA-N 0 0 413.445 3.758 50 30 HHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1cccs1 ZINC000018193846 558833119 /nfs/dbraw/zinc/83/31/19/558833119.db2.gz SEVVLOLBFDLICY-ANKPHQHTSA-N 0 0 406.920 3.715 50 30 HHEARN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)cc1 ZINC000018254774 558834845 /nfs/dbraw/zinc/83/48/45/558834845.db2.gz VUJBXUPTGLYKKX-ZHZULCJRSA-N 0 0 409.511 3.732 50 30 HHEARN C=CCNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 ZINC000299763787 558841636 /nfs/dbraw/zinc/84/16/36/558841636.db2.gz RXDKTGBUTJNCTE-GOSISDBHSA-N 0 0 423.557 3.914 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)CN(c1ccc2c(c1)OCCO2)CO3 ZINC000013732746 558861209 /nfs/dbraw/zinc/86/12/09/558861209.db2.gz ONOXNTNFLRCCPV-YVNNLAQVSA-N 0 0 414.417 3.826 50 30 HHEARN CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3N=C(SC)NN32)c(OC)c1 ZINC000004716070 558915485 /nfs/dbraw/zinc/91/54/85/558915485.db2.gz ZWBJTJQXXSKRDT-SFHVURJKSA-N 0 0 414.531 3.687 50 30 HHEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C(=O)NC1=S ZINC000004723865 558922720 /nfs/dbraw/zinc/92/27/20/558922720.db2.gz PDMDDYALFKXIAW-OJLMPMFISA-N 0 0 422.934 3.729 50 30 HHEARN CCN1c2ccc(Br)cc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000004724189 558922948 /nfs/dbraw/zinc/92/29/48/558922948.db2.gz RQOKZHWFFVMODG-CSNYQSHPSA-N 0 0 400.272 3.676 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2c(C)nc3sc(C)cn23)C1=O ZINC000058391783 558923582 /nfs/dbraw/zinc/92/35/82/558923582.db2.gz KNHRMKHRWPFBHW-MHWRWJLKSA-N 0 0 409.467 3.840 50 30 HHEARN N#Cc1ccc(OCC(=O)Nc2nc(CN3CCCCC3)nc3ccccc32)cc1 ZINC000011183174 558930251 /nfs/dbraw/zinc/93/02/51/558930251.db2.gz BXIUHSJLPJKTSH-UHFFFAOYSA-N 0 0 401.470 3.505 50 30 HHEARN COc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000019690913 558960294 /nfs/dbraw/zinc/96/02/94/558960294.db2.gz LBPQIXCPSBVRDA-OMYAATJGSA-N 0 0 409.482 3.703 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)c1C#N ZINC000022005961 558983733 /nfs/dbraw/zinc/98/37/33/558983733.db2.gz MLDPTQXFSUXVHH-AHIWAGSCSA-N 0 0 401.532 3.793 50 30 HHEARN CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cn2ccccc2c1C#N ZINC000023077877 558998023 /nfs/dbraw/zinc/99/80/23/558998023.db2.gz QCAXXGLUJMVYFU-HXUWFJFHSA-N 0 0 409.873 3.962 50 30 HHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(C3CC3)[nH]2)c1C#N ZINC000011275547 559023162 /nfs/dbraw/zinc/02/31/62/559023162.db2.gz JEOCOPMBQIIFOY-UHFFFAOYSA-N 0 0 410.478 3.831 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000004795021 559066321 /nfs/dbraw/zinc/06/63/21/559066321.db2.gz XPNSTXAUTOYQKA-DDLUMYACSA-N 0 0 422.576 3.898 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccc(C)c1 ZINC000004814695 559077525 /nfs/dbraw/zinc/07/75/25/559077525.db2.gz OLQRQHQJRRFQCT-UHFFFAOYSA-N 0 0 400.533 3.584 50 30 HHEARN COc1ccc(NC(=O)C(F)(F)N2C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1 ZINC000097950869 559124945 /nfs/dbraw/zinc/12/49/45/559124945.db2.gz DHYDWAISRPFRBZ-UHFFFAOYSA-N 0 0 414.199 3.998 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100078051 559129645 /nfs/dbraw/zinc/12/96/45/559129645.db2.gz CRZLNFNCDDWOPR-UZUQRXQVSA-N 0 0 419.477 3.935 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000100492861 559135693 /nfs/dbraw/zinc/13/56/93/559135693.db2.gz LQQKUWFGOZVZRK-OAQYLSRUSA-N 0 0 412.530 3.546 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC ZINC000101315474 559145934 /nfs/dbraw/zinc/14/59/34/559145934.db2.gz IPBSQTWWNGINBA-XFPJRNFQSA-N 0 0 422.481 3.935 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1 ZINC000101315720 559145940 /nfs/dbraw/zinc/14/59/40/559145940.db2.gz SMBZXELZRDVSAT-SIJSFFJVSA-N 0 0 408.454 3.632 50 30 HHEARN COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc(C#N)c2)cc1 ZINC000014241235 559161460 /nfs/dbraw/zinc/16/14/60/559161460.db2.gz ZOTCHEVEUOCJPQ-UHFFFAOYSA-N 0 0 401.422 3.837 50 30 HHEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1 ZINC000014626620 559171414 /nfs/dbraw/zinc/17/14/14/559171414.db2.gz FMTYAJVROJCCLG-OKILXGFUSA-N 0 0 403.529 3.539 50 30 HHEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000004901719 559199857 /nfs/dbraw/zinc/19/98/57/559199857.db2.gz RCTODFURDRUVLG-LKBKUHMJSA-N 0 0 413.499 3.566 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439964 559200859 /nfs/dbraw/zinc/20/08/59/559200859.db2.gz BDDQJTVNXLKNNR-LFVOPCPISA-N 0 0 401.378 3.616 50 30 HHEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859787 559263382 /nfs/dbraw/zinc/26/33/82/559263382.db2.gz KQOMJRHZFKCIQF-WJCPARMISA-N 0 0 420.487 3.515 50 30 HHEARN CCCCc1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000011907273 559266843 /nfs/dbraw/zinc/26/68/43/559266843.db2.gz LNWJNKQXTRWWGS-NMQZXRHPSA-N 0 0 408.589 3.677 50 30 HHEARN O=C(/C=C/c1cnc2ccc(Br)cn12)c1ccc(N2CCOCC2)cc1 ZINC000084387533 560545009 /nfs/dbraw/zinc/54/50/09/560545009.db2.gz APMZOHHNTUPFOX-VOTSOKGWSA-N 0 0 412.287 3.830 50 30 HHEARN COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc21 ZINC000005256750 560550734 /nfs/dbraw/zinc/55/07/34/560550734.db2.gz NKKZAFNTDJHVNK-UHFFFAOYSA-N 0 0 412.902 3.792 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O ZINC000005269339 560560252 /nfs/dbraw/zinc/56/02/52/560560252.db2.gz SWRWDVZVKOGUMK-UHFFFAOYSA-N 0 0 408.801 3.582 50 30 HHEARN COc1ccc([C@@H]2c3c4nc(-c5cccnc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005345148 560569780 /nfs/dbraw/zinc/56/97/80/560569780.db2.gz XQDYPJUWTCTFOF-IBGZPJMESA-N 0 0 413.437 3.582 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc(CC)cc2c1=O ZINC000002653404 560587161 /nfs/dbraw/zinc/58/71/61/560587161.db2.gz LDICYNQXIJHEEQ-UHFFFAOYSA-N 0 0 415.540 3.946 50 30 HHEARN CC(=O)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 ZINC000003449483 560595245 /nfs/dbraw/zinc/59/52/45/560595245.db2.gz FGCABAFQPIQSNM-UHFFFAOYSA-N 0 0 424.507 3.922 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)c3c(C)[nH]c4ccccc43)cc2C1=O ZINC000005569698 560616887 /nfs/dbraw/zinc/61/68/87/560616887.db2.gz PPAOMJGKLOHZGU-AWEZNQCLSA-N 0 0 416.433 3.687 50 30 HHEARN N#Cc1nc2c(nc1C#N)n(CCc1ccccc1)c(N)c2-c1nc2ccccc2[nH]1 ZINC000005614859 560631038 /nfs/dbraw/zinc/63/10/38/560631038.db2.gz IWPVHIUGIAFEGI-UHFFFAOYSA-N 0 0 404.437 3.543 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000017920166 560730744 /nfs/dbraw/zinc/73/07/44/560730744.db2.gz GDYUIZLTOYPPHD-HXUWFJFHSA-N 0 0 413.445 3.838 50 30 HHEARN O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N/OCc1ccc(C(F)(F)F)cc1 ZINC000005668836 560749969 /nfs/dbraw/zinc/74/99/69/560749969.db2.gz ZCXFSGQWTAFNFC-HCNWKISDSA-N 0 0 416.399 3.923 50 30 HHEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000100910251 560762591 /nfs/dbraw/zinc/76/25/91/560762591.db2.gz APIPZIWFYOESKN-ZZEZOPTASA-N 0 0 401.831 3.647 50 30 HHEARN COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000018196497 560782583 /nfs/dbraw/zinc/78/25/83/560782583.db2.gz XFPFBUAMBRKZIS-GTNSWQLSSA-N 0 0 409.467 3.849 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC ZINC000018200512 560783084 /nfs/dbraw/zinc/78/30/84/560783084.db2.gz OFMPRNLPVAPUSU-RNODOKPDSA-N 0 0 421.453 3.992 50 30 HHEARN COc1ccc(OC)c([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)c1 ZINC000018197655 560783417 /nfs/dbraw/zinc/78/34/17/560783417.db2.gz GTXVLWKXBVIJPX-YUNKPMOVSA-N 0 0 408.483 3.773 50 30 HHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCc1ccoc1C ZINC000101433560 560794967 /nfs/dbraw/zinc/79/49/67/560794967.db2.gz QEHFRRCIAWTIMH-HXUWFJFHSA-N 0 0 421.582 3.875 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1 ZINC000102538489 560813865 /nfs/dbraw/zinc/81/38/65/560813865.db2.gz CNTKULWQUYZGTF-IBOXJLQUSA-N 0 0 420.259 3.500 50 30 HHEARN CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102697963 560820064 /nfs/dbraw/zinc/82/00/64/560820064.db2.gz OZBZYUSXKYSCHK-LFVOPCPISA-N 0 0 419.412 3.641 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1 ZINC000102803826 560826605 /nfs/dbraw/zinc/82/66/05/560826605.db2.gz YUYXMZXSDLNFEB-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)c1 ZINC000102804547 560826956 /nfs/dbraw/zinc/82/69/56/560826956.db2.gz YCZHKYZZPCNNAH-NHFXJNLRSA-N 0 0 404.422 3.926 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1 ZINC000102805679 560827207 /nfs/dbraw/zinc/82/72/07/560827207.db2.gz MLDCGRVCFPROTA-MRJHHRETSA-N 0 0 416.433 3.725 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102798763 560828054 /nfs/dbraw/zinc/82/80/54/560828054.db2.gz CUDZLHPMQSOLGO-GHNGSUTGSA-N 0 0 421.478 3.790 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102859985 560831278 /nfs/dbraw/zinc/83/12/78/560831278.db2.gz JCAVWZDUIZNPEG-CVCLFZMUSA-N 0 0 421.493 3.858 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102860943 560831691 /nfs/dbraw/zinc/83/16/91/560831691.db2.gz PGHFWUALPIJJIK-MRJHHRETSA-N 0 0 409.482 3.852 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102862164 560832120 /nfs/dbraw/zinc/83/21/20/560832120.db2.gz VOVRQMDHEMVJFR-MRJHHRETSA-N 0 0 419.433 3.924 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1 ZINC000102895849 560833373 /nfs/dbraw/zinc/83/33/73/560833373.db2.gz AISCKTBULANKAU-MRJHHRETSA-N 0 0 424.497 3.719 50 30 HHEARN COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C)cc1 ZINC000102885269 560834063 /nfs/dbraw/zinc/83/40/63/560834063.db2.gz NOKXQQWJXVDIHP-JBCNATCCSA-N 0 0 409.482 3.850 50 30 HHEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000103919381 560845083 /nfs/dbraw/zinc/84/50/83/560845083.db2.gz CIBHTQYWVMAKLS-MRJHHRETSA-N 0 0 400.434 3.712 50 30 HHEARN CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000012070143 560888255 /nfs/dbraw/zinc/88/82/55/560888255.db2.gz HRDWJPWUCGXQIP-UHFFFAOYSA-N 0 0 402.541 3.862 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cc(C)ccc2OC)c1 ZINC000045940709 568421999 /nfs/dbraw/zinc/42/19/99/568421999.db2.gz QGLXXIRMVUNOQZ-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2)cc(OC)c1OC ZINC000046125216 568428429 /nfs/dbraw/zinc/42/84/29/568428429.db2.gz NIRMXHBLFSYFCH-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(F)c2)ccc1C ZINC000046128208 568428916 /nfs/dbraw/zinc/42/89/16/568428916.db2.gz TXTDYXOPZMONAX-UHFFFAOYSA-N 0 0 419.460 3.886 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C)c2)c1 ZINC000046127697 568428930 /nfs/dbraw/zinc/42/89/30/568428930.db2.gz BDFILKMIBQFETD-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2)cc1OC ZINC000046127603 568428944 /nfs/dbraw/zinc/42/89/44/568428944.db2.gz IMKXJNYKHVPJIG-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2cccnc2)c1 ZINC000046127950 568428951 /nfs/dbraw/zinc/42/89/51/568428951.db2.gz GELAQMLTJITOST-UHFFFAOYSA-N 0 0 416.481 3.883 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046128633 568429001 /nfs/dbraw/zinc/42/90/01/568429001.db2.gz CNDJBVQDNCACPV-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)cc(C)c2)ccc1C ZINC000046131566 568429439 /nfs/dbraw/zinc/42/94/39/568429439.db2.gz UQNYGULNLAOGCK-NRFANRHFSA-N 0 0 422.529 3.947 50 30 HHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131758 568429549 /nfs/dbraw/zinc/42/95/49/568429549.db2.gz YWGBMJZBUFXTFD-INIZCTEOSA-N 0 0 405.857 3.865 50 30 HHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000046131714 568429563 /nfs/dbraw/zinc/42/95/63/568429563.db2.gz BECQFTXBCUJTMF-AWEZNQCLSA-N 0 0 419.840 3.585 50 30 HHEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@@H]1CCCO1 ZINC000046132844 568430326 /nfs/dbraw/zinc/43/03/26/568430326.db2.gz GPRYFIGRGQRZPC-INIZCTEOSA-N 0 0 415.877 3.754 50 30 HHEARN C=CCOC(=O)c1sc(NC(=O)COc2ccc(Br)cc2)nc1C ZINC000002910459 568509530 /nfs/dbraw/zinc/50/95/30/568509530.db2.gz MUWMIJWMESXQGF-UHFFFAOYSA-N 0 0 411.277 3.574 50 30 HHEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2 ZINC000020069843 568587087 /nfs/dbraw/zinc/58/70/87/568587087.db2.gz NFBOTQBBUAQFAB-FQEVSTJZSA-N 0 0 408.420 3.643 50 30 HHEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1cccs1 ZINC000020131976 568589658 /nfs/dbraw/zinc/58/96/58/568589658.db2.gz OASBFWPTOSXEAO-ZHZULCJRSA-N 0 0 410.520 3.912 50 30 HHEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNCc3ccco3)S2(=O)=O)cc1 ZINC000020131996 568589676 /nfs/dbraw/zinc/58/96/76/568589676.db2.gz LHNWNKBINXZLCD-STZFKDTASA-N 0 0 408.479 3.752 50 30 HHEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@H]1c1ccc(C)cc1 ZINC000020310641 568598588 /nfs/dbraw/zinc/59/85/88/568598588.db2.gz FVDTXQOQDGXEBS-OAQYLSRUSA-N 0 0 408.498 3.621 50 30 HHEARN CNC1=C(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)C(=O)c2ccccc2C1=O ZINC000020445323 568608306 /nfs/dbraw/zinc/60/83/06/568608306.db2.gz PPMITYXUFZYPTA-UHFFFAOYSA-N 0 0 403.265 3.852 50 30 HHEARN CCOC(=O)c1csc([C@H](C#N)C(=O)Nc2ccc(C)c(Br)c2)n1 ZINC000095453858 568615982 /nfs/dbraw/zinc/61/59/82/568615982.db2.gz LQYPOXMRXSUZDZ-LLVKDONJSA-N 0 0 408.277 3.637 50 30 HHEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000095460830 568620472 /nfs/dbraw/zinc/62/04/72/568620472.db2.gz RYHDARZRANMSHF-UHFFFAOYSA-N 0 0 400.792 3.632 50 30 HHEARN N#CCSc1nc2ccc(Br)cc2c2nc(=O)c(-c3ccccc3)nn12 ZINC000095469519 568625470 /nfs/dbraw/zinc/62/54/70/568625470.db2.gz VWRWVHYIUIMENV-UHFFFAOYSA-N 0 0 424.283 3.683 50 30 HHEARN Cc1nn2c(nnc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1cccc(Cl)c1 ZINC000020745883 568641206 /nfs/dbraw/zinc/64/12/06/568641206.db2.gz KGSKEQTYXQXGRD-UHFFFAOYSA-N 0 0 412.840 3.929 50 30 HHEARN COC(=O)c1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1 ZINC000012390156 568693774 /nfs/dbraw/zinc/69/37/74/568693774.db2.gz NGQHZQFTBUREEW-FZKQIMNGSA-N 0 0 422.466 3.897 50 30 HHEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)ccc1O ZINC000012391449 568695989 /nfs/dbraw/zinc/69/59/89/568695989.db2.gz DHBBBXWBGMLJPZ-ADLMAVQZSA-N 0 0 410.455 3.825 50 30 HHEARN N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2c2nc3ccccc3o2)CC1 ZINC000096122611 568700379 /nfs/dbraw/zinc/70/03/79/568700379.db2.gz AVYOJVCRMMCNIP-FQEVSTJZSA-N 0 0 400.482 3.881 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1 ZINC000012418401 568718683 /nfs/dbraw/zinc/71/86/83/568718683.db2.gz NULXHIYIABSKMT-UHFFFAOYSA-N 0 0 416.481 3.883 50 30 HHEARN Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)o2)c1 ZINC000012419000 568718902 /nfs/dbraw/zinc/71/89/02/568718902.db2.gz VUZTZHMXUNPDBH-UHFFFAOYSA-N 0 0 422.485 3.828 50 30 HHEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)c1 ZINC000012418557 568719039 /nfs/dbraw/zinc/71/90/39/568719039.db2.gz DVNLKEJCMGOIRV-ZHACJKMWSA-N 0 0 414.465 3.688 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)cc3c2O[C@H](C)C3)C1=O ZINC000096316212 568725615 /nfs/dbraw/zinc/72/56/15/568725615.db2.gz IQLZTUSMFSHYIG-RMENWYJGSA-N 0 0 421.449 3.846 50 30 HHEARN CCOc1cc2c(cc1NC(=O)COc1c(Cl)cc(C#N)cc1OC)O[C@@H](C)C2 ZINC000025052965 568739937 /nfs/dbraw/zinc/73/99/37/568739937.db2.gz DYKCXNBEZHKHDB-LBPRGKRZSA-N 0 0 416.861 3.960 50 30 HHEARN COC(=O)c1ccc(/C=C\C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1 ZINC000096401183 568750179 /nfs/dbraw/zinc/75/01/79/568750179.db2.gz PVCCRMHFQBXLIW-YFHOEESVSA-N 0 0 420.465 3.593 50 30 HHEARN CCCc1c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n1C=CN[C@@H](C)CC ZINC000211027013 568756367 /nfs/dbraw/zinc/75/63/67/568756367.db2.gz YRMVALAUZTWPOT-SSCKCOOKSA-N 0 0 405.458 3.936 50 30 HHEARN C=CCc1cc(/C=C2\SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC ZINC000000981201 568760358 /nfs/dbraw/zinc/76/03/58/568760358.db2.gz DPQLIJBLLLEKMZ-GPLLRDDGSA-N 0 0 419.499 3.810 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(Br)c1 ZINC000002503486 568777457 /nfs/dbraw/zinc/77/74/57/568777457.db2.gz QJZOCNIDICTHJG-MRXNPFEDSA-N 0 0 421.316 3.829 50 30 HHEARN C[C@H]1Cc2ccccc2N1C(=O)CC(C#N)(C#N)CC(=O)N1c2ccccc2C[C@@H]1C ZINC000002655048 568797564 /nfs/dbraw/zinc/79/75/64/568797564.db2.gz MWWAEOHWDCNAKS-ROUUACIJSA-N 0 0 412.493 3.756 50 30 HHEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nnc1-c1ccncc1 ZINC000002664757 568800104 /nfs/dbraw/zinc/80/01/04/568800104.db2.gz IDKKYCAPDUICTH-UHFFFAOYSA-N 0 0 411.531 3.566 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1ccc(Cn3cc([N+](=O)[O-])cn3)o1)CCCCC2 ZINC000002781222 568808290 /nfs/dbraw/zinc/80/82/90/568808290.db2.gz GQGHZAHHUCBTEW-UHFFFAOYSA-N 0 0 411.443 3.887 50 30 HHEARN C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCCCC1 ZINC000082102122 568821716 /nfs/dbraw/zinc/82/17/16/568821716.db2.gz QHCDWAORAVVYMJ-MRXNPFEDSA-N 0 0 407.518 3.955 50 30 HHEARN Cc1nnc(Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(C#N)c1C ZINC000012540289 568847958 /nfs/dbraw/zinc/84/79/58/568847958.db2.gz YQEBHIJKZZBCJR-CYBMUJFWSA-N 0 0 413.938 3.973 50 30 HHEARN C[C@@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C[C@H](C)O1 ZINC000012565791 568860186 /nfs/dbraw/zinc/86/01/86/568860186.db2.gz ZJORNFSJPJWOKN-IYBDPMFKSA-N 0 0 410.495 3.502 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1 ZINC000003485272 568860916 /nfs/dbraw/zinc/86/09/16/568860916.db2.gz MJPCGHPMZQXRLJ-AWEZNQCLSA-N 0 0 408.483 3.979 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCn1nnc2ccccc2c1=O ZINC000003261332 568869194 /nfs/dbraw/zinc/86/91/94/568869194.db2.gz SRHRSRWQIYSLNJ-UHFFFAOYSA-N 0 0 414.446 3.629 50 30 HHEARN Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1 ZINC000003292027 568873949 /nfs/dbraw/zinc/87/39/49/568873949.db2.gz NXQOGQJJVZFNTI-UHFFFAOYSA-N 0 0 424.555 3.510 50 30 HHEARN C=CCNC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1 ZINC000003306080 568877471 /nfs/dbraw/zinc/87/74/71/568877471.db2.gz YIFVBAKYCSAYJE-UHFFFAOYSA-N 0 0 416.547 3.862 50 30 HHEARN C[C@H](c1nc2ccccc2[nH]1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000218523595 568880338 /nfs/dbraw/zinc/88/03/38/568880338.db2.gz POIUUUOYVZOBNJ-CYBMUJFWSA-N 0 0 401.495 3.960 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 ZINC000003438123 568902916 /nfs/dbraw/zinc/90/29/16/568902916.db2.gz PCPJFISOJXPJNU-UHFFFAOYSA-N 0 0 406.507 3.994 50 30 HHEARN CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2C)s1 ZINC000004125465 568915314 /nfs/dbraw/zinc/91/53/14/568915314.db2.gz FWYOKOMCTHWFGU-UHFFFAOYSA-N 0 0 403.537 3.530 50 30 HHEARN C=CCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)CC ZINC000004560228 568922265 /nfs/dbraw/zinc/92/22/65/568922265.db2.gz PBNFMWAZCCOODX-UHFFFAOYSA-N 0 0 414.527 3.739 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(SC)cc4)c(=O)n3n2)cc1 ZINC000003651096 568922663 /nfs/dbraw/zinc/92/26/63/568922663.db2.gz QNDLWMZLENFFIT-QGOAFFKASA-N 0 0 407.520 3.652 50 30 HHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc4c(c3)OCO4)N2C1=S ZINC000004023320 568933824 /nfs/dbraw/zinc/93/38/24/568933824.db2.gz OKLQMOXZQSSISL-UWJYYQICSA-N 0 0 417.490 3.526 50 30 biogenic HHEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(cccc3C)s2)ccc1Cl ZINC000012748269 568934167 /nfs/dbraw/zinc/93/41/67/568934167.db2.gz FQTQKLMOUVGYDO-UHFFFAOYSA-N 0 0 421.931 3.975 50 30 HHEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 ZINC000001417465 568935051 /nfs/dbraw/zinc/93/50/51/568935051.db2.gz QBJANNZTWOOBLK-LJQANCHMSA-N 0 0 417.469 3.892 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1 ZINC000004041691 568935829 /nfs/dbraw/zinc/93/58/29/568935829.db2.gz KGSRYONJPVVFMH-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN Cc1cc(Br)ccc1NC(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F ZINC000004119724 568944547 /nfs/dbraw/zinc/94/45/47/568944547.db2.gz MTYLHCVKAXBXES-STMXVASLSA-N 0 0 405.214 3.806 50 30 HHEARN Cn1c(SCC(=O)NCCC#N)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000012761627 568945750 /nfs/dbraw/zinc/94/57/50/568945750.db2.gz RCILGAPPTDFXIU-CQSZACIVSA-N 0 0 417.604 3.817 50 30 HHEARN CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012769041 568950243 /nfs/dbraw/zinc/95/02/43/568950243.db2.gz MOSGDVAEBKKCDD-IBGZPJMESA-N 0 0 420.406 3.767 50 30 HHEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O ZINC000004251469 568955386 /nfs/dbraw/zinc/95/53/86/568955386.db2.gz SFNLZARJICJAFI-KRWDZBQOSA-N 0 0 421.545 3.603 50 30 HHEARN CCCN1C(C(C)=O)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000015669411 568961058 /nfs/dbraw/zinc/96/10/58/568961058.db2.gz WTTCBSBNNQMJBQ-UHFFFAOYSA-N 0 0 419.886 3.869 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004183191 568963427 /nfs/dbraw/zinc/96/34/27/568963427.db2.gz MRPBJNKLKVFMPM-NRFANRHFSA-N 0 0 413.539 3.643 50 30 HHEARN C=CCNc1cc(N2CCN(C(=O)c3ccc(OCCC)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004740943 568964055 /nfs/dbraw/zinc/96/40/55/568964055.db2.gz QJPIZVZETFRDEE-UHFFFAOYSA-N 0 0 424.501 3.944 50 30 HHEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000004680784 568964109 /nfs/dbraw/zinc/96/41/09/568964109.db2.gz VTOBQGUXLWRLAC-FQEVSTJZSA-N 0 0 407.470 3.827 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2 ZINC000008132257 568976695 /nfs/dbraw/zinc/97/66/95/568976695.db2.gz RZZMBADOMITOSV-OAHLLOKOSA-N 0 0 401.463 3.582 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000008132287 568976738 /nfs/dbraw/zinc/97/67/38/568976738.db2.gz SSBXMEGXEJLFKH-MRXNPFEDSA-N 0 0 413.474 3.748 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](CO)c3ccccc3)c(=O)oc2c1 ZINC000008764365 568983645 /nfs/dbraw/zinc/98/36/45/568983645.db2.gz FVMVFHUFCOAVNS-JOCHJYFZSA-N 0 0 421.493 3.839 50 30 biogenic HHEARN O=C1N/C(=N/N=C/c2ccc(O)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000006058594 568989888 /nfs/dbraw/zinc/98/98/88/568989888.db2.gz GTTBQZWQRYDAAQ-SBUZPKSBSA-N 0 0 407.467 3.871 50 30 HHEARN C#CCN(C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C1CCCCC1 ZINC000012464545 568994949 /nfs/dbraw/zinc/99/49/49/568994949.db2.gz DQQRWOXQWWARQO-UHFFFAOYSA-N 0 0 408.542 3.875 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@H](C)c1cccc(Cl)c1 ZINC000012788027 568996351 /nfs/dbraw/zinc/99/63/51/568996351.db2.gz OIGDFOIBCUOZNC-CMJOXMDJSA-N 0 0 423.900 3.682 50 30 HHEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2oc(C)c(C(=O)OCC)c2C(N)=O)c1 ZINC000008395154 568999221 /nfs/dbraw/zinc/99/92/21/568999221.db2.gz SDMMIXURSRKFMT-UHFFFAOYSA-N 0 0 413.474 3.954 50 30 HHEARN C=CCN(CC=C)C(=O)c1ccccc1OC1CCN(C(=O)c2cccnc2)CC1 ZINC000015076320 569004378 /nfs/dbraw/zinc/00/43/78/569004378.db2.gz QUDJCQNIQMSEJR-UHFFFAOYSA-N 0 0 405.498 3.579 50 30 HHEARN Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(-c3ccccc3)c(=O)c2[nH]1 ZINC000067236880 569004674 /nfs/dbraw/zinc/00/46/74/569004674.db2.gz BNJORBQFWVNQPC-UHFFFAOYSA-N 0 0 415.478 3.625 50 30 HHEARN COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 ZINC000013597647 569004786 /nfs/dbraw/zinc/00/47/86/569004786.db2.gz BRMARBAXGHXOFJ-OEAKJJBVSA-N 0 0 403.910 3.518 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(SC)cc4)c(=O)n3n2)cc1 ZINC000016736443 569005430 /nfs/dbraw/zinc/00/54/30/569005430.db2.gz QNDLWMZLENFFIT-AQTBWJFISA-N 0 0 407.520 3.652 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1 ZINC000000623094 569005895 /nfs/dbraw/zinc/00/58/95/569005895.db2.gz FRXDRTFVNMTPNT-UHFFFAOYSA-N 0 0 408.483 3.649 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000000998022 569006140 /nfs/dbraw/zinc/00/61/40/569006140.db2.gz NPLKNSOMHYULCW-UHFFFAOYSA-N 0 0 410.499 3.783 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000001137949 569006364 /nfs/dbraw/zinc/00/63/64/569006364.db2.gz SWSLXGZPWRBWDI-XDHOZWIPSA-N 0 0 424.434 3.852 50 30 HHEARN C=CCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)NC1=S ZINC000001153178 569006417 /nfs/dbraw/zinc/00/64/17/569006417.db2.gz ORBZKOOTTLKGNI-GXDHUFHOSA-N 0 0 413.411 3.516 50 30 HHEARN C#CCOc1c(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)cc1OC ZINC000002175970 569006987 /nfs/dbraw/zinc/00/69/87/569006987.db2.gz ZIELCCAVLYPGRQ-LFIBNONCSA-N 0 0 412.239 3.814 50 30 HHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000002204899 569007006 /nfs/dbraw/zinc/00/70/06/569007006.db2.gz VNNCLDWKGDRNAT-UHFFFAOYSA-N 0 0 414.512 3.576 50 30 HHEARN O=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@H]4C3)C[C@@H]12 ZINC000257357416 569013360 /nfs/dbraw/zinc/01/33/60/569013360.db2.gz NXBLOLIOKMGRLM-MYGLTJDJSA-N 0 0 400.474 3.932 50 30 HHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1/C=C/c1ccccc1OC ZINC000021548848 569019882 /nfs/dbraw/zinc/01/98/82/569019882.db2.gz OSJGPDPQZVCQTN-OUKQBFOZSA-N 0 0 409.482 3.934 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)cc1 ZINC000012896052 569020310 /nfs/dbraw/zinc/02/03/10/569020310.db2.gz YDYCAQSHJZXGCD-UHFFFAOYSA-N 0 0 418.472 3.629 50 30 HHEARN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3sc(C)c(C)c3C#N)C2)s1 ZINC000012899787 569020626 /nfs/dbraw/zinc/02/06/26/569020626.db2.gz LJWADYNKRAVXFE-AWEZNQCLSA-N 0 0 423.585 3.646 50 30 HHEARN O=C1c2cccc3cccc(c32)C(=O)N1OS(=O)(=O)c1ccc2ccccc2c1 ZINC000005544882 569021521 /nfs/dbraw/zinc/02/15/21/569021521.db2.gz JFILTVSFPKFBDD-UHFFFAOYSA-N 0 0 403.415 3.910 50 30 HHEARN COc1ccc(-c2nc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cs2)cc1 ZINC000012913032 569022285 /nfs/dbraw/zinc/02/22/85/569022285.db2.gz GTBYJFSPSPDLLV-UHFFFAOYSA-N 0 0 418.522 3.648 50 30 HHEARN O=C(NCC#CCOc1cccc(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12 ZINC000090610466 569042651 /nfs/dbraw/zinc/04/26/51/569042651.db2.gz CLDZIEIMSSRKPD-UHFFFAOYSA-N 0 0 400.356 3.568 50 30 HHEARN N#Cc1ccccc1NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl ZINC000026602366 569042923 /nfs/dbraw/zinc/04/29/23/569042923.db2.gz UGKJVUGUDLMQRB-SFHVURJKSA-N 0 0 417.296 3.907 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1OC ZINC000040023342 569047983 /nfs/dbraw/zinc/04/79/83/569047983.db2.gz AZWWDFRXNNOTCS-XYOKQWHBSA-N 0 0 406.482 3.938 50 30 HHEARN COc1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c(OC)c1OC ZINC000244893014 569055226 /nfs/dbraw/zinc/05/52/26/569055226.db2.gz YTUOONGMAKUCRO-UHFFFAOYSA-N 0 0 403.910 3.518 50 30 HHEARN CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000001888388 569056929 /nfs/dbraw/zinc/05/69/29/569056929.db2.gz DWCBRPLWSSTXRO-PGMHBOJBSA-N 0 0 416.894 3.705 50 30 HHEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21 ZINC000001889139 569056987 /nfs/dbraw/zinc/05/69/87/569056987.db2.gz RTUGPDGRDMTDAZ-MSUUIHNZSA-N 0 0 417.248 3.657 50 30 HHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c2c1 ZINC000064473556 569063796 /nfs/dbraw/zinc/06/37/96/569063796.db2.gz RCLYKDXLXAMPGU-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN N#Cc1ccccc1N1CCN2c3ccccc3C[C@@H](C(=O)NCc3ccccc3)[C@H]2C1 ZINC000035869988 569063958 /nfs/dbraw/zinc/06/39/58/569063958.db2.gz JEDKGLQXLUJRHM-ZEQKJWHPSA-N 0 0 422.532 3.742 50 30 HHEARN N#CCCN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccccc1F ZINC000006589964 569068202 /nfs/dbraw/zinc/06/82/02/569068202.db2.gz HXCNAKRLKGJPSM-UHFFFAOYSA-N 0 0 401.747 3.606 50 30 HHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000005918426 569072144 /nfs/dbraw/zinc/07/21/44/569072144.db2.gz HLLSKQLZAZEYAX-HXUWFJFHSA-N 0 0 404.426 3.596 50 30 HHEARN COc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(C#N)cc2)cc1 ZINC000064799284 569096785 /nfs/dbraw/zinc/09/67/85/569096785.db2.gz KFPZOACETXOFIG-QGZVFWFLSA-N 0 0 424.503 3.935 50 30 HHEARN COc1ccc(/C=C2\Oc3cc(OC(=O)C4CC4)cc(C)c3C2=O)c(OC)c1OC ZINC000006719913 569098055 /nfs/dbraw/zinc/09/80/55/569098055.db2.gz OUWYYIATHUMHGZ-ZDLGFXPLSA-N 0 0 410.422 3.952 50 30 HHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000006720063 569098068 /nfs/dbraw/zinc/09/80/68/569098068.db2.gz QJDPHYDLFBVSDD-HXUWFJFHSA-N 0 0 417.417 3.845 50 30 HHEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167252 569102999 /nfs/dbraw/zinc/10/29/99/569102999.db2.gz YYEWEDUNVHMJRK-QHCPKHFHSA-N 0 0 403.507 3.552 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000006732472 569103507 /nfs/dbraw/zinc/10/35/07/569103507.db2.gz NUVOEUGVDKDVGL-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)c1 ZINC000006732794 569103816 /nfs/dbraw/zinc/10/38/16/569103816.db2.gz PVXZSBJSTDCDEU-OAQYLSRUSA-N 0 0 405.450 3.858 50 30 HHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1cccc(Br)c1 ZINC000064838213 569106185 /nfs/dbraw/zinc/10/61/85/569106185.db2.gz UTGISIXMXIMLOX-UHFFFAOYSA-N 0 0 400.301 3.771 50 30 HHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1CCOC12CC3CC(CC(C3)C1)C2 ZINC000064838227 569106181 /nfs/dbraw/zinc/10/61/81/569106181.db2.gz XPUGTZMUTVNQNW-UHFFFAOYSA-N 0 0 409.555 3.794 50 30 HHEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=Cc1cccc(OCc2ccccc2)c1 ZINC000006786221 569121444 /nfs/dbraw/zinc/12/14/44/569121444.db2.gz ADIZHKQKCFEVAA-YDZHTSKRSA-N 0 0 416.510 3.907 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C(=O)N4CCCC4)cc3)C2)cc1 ZINC000065178745 569191941 /nfs/dbraw/zinc/19/19/41/569191941.db2.gz UIMKQQXAEGHBIP-FQEVSTJZSA-N 0 0 417.509 3.725 50 30 HHEARN Cc1oc(C2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(=O)N1CCCCC1 ZINC000065232348 569201979 /nfs/dbraw/zinc/20/19/79/569201979.db2.gz YAJITASUQOOGTN-UHFFFAOYSA-N 0 0 421.501 3.892 50 30 HHEARN CN(CC(=O)N(CCC#N)c1ccccc1F)Cc1ccc(Br)cc1 ZINC000007443426 569239243 /nfs/dbraw/zinc/23/92/43/569239243.db2.gz QLBYUBIPQPYACM-UHFFFAOYSA-N 0 0 404.283 3.967 50 30 HHEARN C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1 ZINC000170601125 569243251 /nfs/dbraw/zinc/24/32/51/569243251.db2.gz MULWUJBQEZUSTN-APWZRJJASA-N 0 0 412.534 3.534 50 30 HHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC[C@H]1CCCO1 ZINC000250523035 569258084 /nfs/dbraw/zinc/25/80/84/569258084.db2.gz DMCMPFBORDYPBA-VOIUYBSRSA-N 0 0 421.497 3.555 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1 ZINC000006308935 569279717 /nfs/dbraw/zinc/27/97/17/569279717.db2.gz PHPFBQOXESKIQL-NRFANRHFSA-N 0 0 407.466 3.866 50 30 HHEARN O=c1c(N=Nc2ccc(O)cc2)c(-c2ccccc2)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000252462751 569286988 /nfs/dbraw/zinc/28/69/88/569286988.db2.gz VXEXWIIFKNCUSL-UHFFFAOYSA-N 0 0 401.382 3.519 50 30 HHEARN C=CCOC(=O)COc1ccc2c(c1)oc(=O)cc2-c1cc2ccccc2oc1=O ZINC000002138659 569287564 /nfs/dbraw/zinc/28/75/64/569287564.db2.gz PPHYMFVMTCDDBE-UHFFFAOYSA-N 0 0 404.374 3.674 50 30 biogenic HHEARN COc1cc(C=Nn2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Cl)c1O ZINC000252595489 569296308 /nfs/dbraw/zinc/29/63/08/569296308.db2.gz CATOVEJLJRMOFF-UHFFFAOYSA-N 0 0 403.891 3.895 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000007718480 569302083 /nfs/dbraw/zinc/30/20/83/569302083.db2.gz VICCVQAWWAWAEG-ZSBAHVMLSA-N 0 0 414.552 3.527 50 30 HHEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000252621364 569307775 /nfs/dbraw/zinc/30/77/75/569307775.db2.gz MWVLGUAYFBLHTC-UHFFFAOYSA-N 0 0 414.458 3.726 50 30 HHEARN CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C(=Nc2ccc(OC)cc2)S1 ZINC000252628748 569311324 /nfs/dbraw/zinc/31/13/24/569311324.db2.gz SWVAKRDTQKUKTK-KRWDZBQOSA-N 0 0 417.918 3.616 50 30 HHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(C)(C)C)cc1 ZINC000002284726 569364508 /nfs/dbraw/zinc/36/45/08/569364508.db2.gz GMWREMLDZWWRDI-KRWDZBQOSA-N 0 0 413.477 3.536 50 30 HHEARN N#Cc1ccc(Cn2cnc3c(Br)cc(Br)cc3c2=O)cc1 ZINC000000632551 569383798 /nfs/dbraw/zinc/38/37/98/569383798.db2.gz SGNXEYTYSFTAOH-UHFFFAOYSA-N 0 0 419.076 3.841 50 30 HHEARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000000649881 569383948 /nfs/dbraw/zinc/38/39/48/569383948.db2.gz QKKJJXNYGATORB-GFCCVEGCSA-N 0 0 401.492 3.823 50 30 HHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc21 ZINC000002382177 569391076 /nfs/dbraw/zinc/39/10/76/569391076.db2.gz YXHDUADXYPPTTD-VSRRSJTHSA-N 0 0 400.486 3.886 50 30 HHEARN Clc1ccccc1/C=N/OCc1nc2c3cnn(-c4ccccc4)c3ncn2n1 ZINC000002394242 569394231 /nfs/dbraw/zinc/39/42/31/569394231.db2.gz LHQNTSMFVFIOLU-YSURURNPSA-N 0 0 403.833 3.667 50 30 HHEARN CCCNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)N[C@H](C)CC)cc1 ZINC000078878840 569395672 /nfs/dbraw/zinc/39/56/72/569395672.db2.gz KFIHSFQPBGINII-OAHLLOKOSA-N 0 0 414.531 3.709 50 30 HHEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccs1 ZINC000002431859 569399195 /nfs/dbraw/zinc/39/91/95/569399195.db2.gz PLTWASKIKUZRLK-NCELDCMTSA-N 0 0 417.494 3.514 50 30 HHEARN C[C@H](NC(=O)CSCC(=O)N1CCCCC1)c1ccc(N2CCCNC2=O)cc1 ZINC000328594039 569415625 /nfs/dbraw/zinc/41/56/25/569415625.db2.gz KISMOMNGBQTUCW-INIZCTEOSA-N 0 0 418.563 3.574 50 30 HHEARN C[C@@H](NC(=O)c1csc(-c2cnccn2)n1)c1ccc(N2CCCNC2=O)cc1 ZINC000328594215 569415817 /nfs/dbraw/zinc/41/58/17/569415817.db2.gz ZJZRKQIMOUCLCF-CYBMUJFWSA-N 0 0 408.487 3.790 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccncc3)c(=O)oc2c1C ZINC000079193277 569429481 /nfs/dbraw/zinc/42/94/81/569429481.db2.gz VRAMUIOAHQETAA-UHFFFAOYSA-N 0 0 406.482 3.661 50 30 biogenic HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cccc(Br)c1 ZINC000002463616 569433219 /nfs/dbraw/zinc/43/32/19/569433219.db2.gz RQYHRXGJSUTFGM-NHYWBVRUSA-N 0 0 421.316 3.827 50 30 HHEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)cc1 ZINC000008844462 571124868 /nfs/dbraw/zinc/12/48/68/571124868.db2.gz RLZLOWRDBPVPPW-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1 ZINC000008869533 571129945 /nfs/dbraw/zinc/12/99/45/571129945.db2.gz IIPGZYOGNCFCKF-OAQYLSRUSA-N 0 0 405.450 3.858 50 30 HHEARN COC(=O)c1cccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1 ZINC000040129065 571180046 /nfs/dbraw/zinc/18/00/46/571180046.db2.gz KJHKEJLWWMYEHZ-UHFFFAOYSA-N 0 0 410.480 3.741 50 30 HHEARN C[C@]1(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)CC(=O)N=C2C=CC=CN21 ZINC000040158006 571204510 /nfs/dbraw/zinc/20/45/10/571204510.db2.gz XKZRAKVJMIUSDU-XMMPIXPASA-N 0 0 412.449 3.549 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171555 571233781 /nfs/dbraw/zinc/23/37/81/571233781.db2.gz AKKVAOPWUDXMGX-UHFFFAOYSA-N 0 0 414.527 3.875 50 30 HHEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000009240770 571240718 /nfs/dbraw/zinc/24/07/18/571240718.db2.gz FAKYUZCNAHAFCN-FNLIHQSHSA-N 0 0 421.371 3.641 50 30 HHEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCN1C(=O)c2ccccc2C1=O ZINC000009284207 571244954 /nfs/dbraw/zinc/24/49/54/571244954.db2.gz UKEWFTGAPNLSIE-UHFFFAOYSA-N 0 0 423.519 3.867 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2cc(C)[nH]n2)ccc1OCc1ccccc1 ZINC000009291260 571245665 /nfs/dbraw/zinc/24/56/65/571245665.db2.gz FTOBHOLLGSWYSJ-WSDLNYQXSA-N 0 0 420.498 3.735 50 30 HHEARN CN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1(C#N)CCCCC1 ZINC000009350287 571250627 /nfs/dbraw/zinc/25/06/27/571250627.db2.gz OSGLOPBERKRAKX-UHFFFAOYSA-N 0 0 410.449 3.806 50 30 HHEARN N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccc(F)cc1 ZINC000009532914 571267166 /nfs/dbraw/zinc/26/71/66/571267166.db2.gz ZLCVADXSLOAONA-UHFFFAOYSA-N 0 0 422.456 3.767 50 30 HHEARN CC(=O)C1c2nc3ccccc3n2C(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000009644733 571276122 /nfs/dbraw/zinc/27/61/22/571276122.db2.gz FBDGJYLEOZOVLA-DHIUTWEWSA-N 0 0 423.472 3.842 50 30 HHEARN CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC#N)n23)CO1 ZINC000009762256 571284638 /nfs/dbraw/zinc/28/46/38/571284638.db2.gz RGJWPMZJPWSXCR-UHFFFAOYSA-N 0 0 423.523 3.562 50 30 HHEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)n1C1CC1 ZINC000009948831 571291283 /nfs/dbraw/zinc/29/12/83/571291283.db2.gz IZMYGQDELVCORK-UHFFFAOYSA-N 0 0 420.542 3.991 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccnc3)c(OC)c2)SC1=S ZINC000003334408 960482613 /nfs/dbraw/zinc/48/26/13/960482613.db2.gz LTPPKEIHGBUJSE-GZTJUZNOSA-N 0 0 412.492 3.697 50 30 HHEARN C=CCC(O)(CC=C)CNC(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 ZINC000012315576 962269879 /nfs/dbraw/zinc/26/98/79/962269879.db2.gz HIALGIFBLDDFRK-UHFFFAOYSA-N 0 0 402.498 3.529 50 30 HHEARN COc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000013001055 962360448 /nfs/dbraw/zinc/36/04/48/962360448.db2.gz OPCUGUBSPMPFMA-HWKANZROSA-N 0 0 418.243 3.693 50 30 HHEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccccn2)n1C ZINC000014976079 962617683 /nfs/dbraw/zinc/61/76/83/962617683.db2.gz LXNIVQCENICMOS-QGZVFWFLSA-N 0 0 413.934 3.769 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000017994148 963249671 /nfs/dbraw/zinc/24/96/71/963249671.db2.gz XZMJUNARTYWBNP-JWGURIENSA-N 0 0 410.539 3.965 50 30 HHEARN N#Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N ZINC000022205263 963609712 /nfs/dbraw/zinc/60/97/12/963609712.db2.gz PWIFWSRSQPUMRV-UHFFFAOYSA-N 0 0 418.368 3.612 50 30 HHEARN CCN1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)C1 ZINC000035077738 966417765 /nfs/dbraw/zinc/41/77/65/966417765.db2.gz KPDYYDBJYHMKQL-JZTLMNBPSA-N 0 0 417.509 3.975 50 30 HHEARN Cc1ccccc1OCC(=O)N1CC[C@]2(C1)NCc1ccccc1NC2=NC(C)(C)C ZINC000065266023 967420959 /nfs/dbraw/zinc/42/09/59/967420959.db2.gz IJTPAJSUXICMPC-RUZDIDTESA-N 0 0 420.557 3.757 50 30 HHEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C ZINC000096792240 969051846 /nfs/dbraw/zinc/05/18/46/969051846.db2.gz QJDXGFOKRYWFHR-FPLPWBNLSA-N 0 0 402.403 3.630 50 30 HHEARN CN(C)/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000102947383 969199221 /nfs/dbraw/zinc/19/92/21/969199221.db2.gz SQOZRLUOAOQUAY-SDXDJHTJSA-N 0 0 401.713 3.800 50 30 HHEARN C=C(C)CN=c1scc(-c2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000254302338 970569666 /nfs/dbraw/zinc/56/96/66/970569666.db2.gz FJHOHZYNWXCKJO-UHFFFAOYSA-N 0 0 412.427 3.806 50 30 HHEARN COc1ccc(C=NOCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1 ZINC000254395769 970570493 /nfs/dbraw/zinc/57/04/93/970570493.db2.gz WHJMAVKRZMGXCB-UHFFFAOYSA-N 0 0 404.466 3.960 50 30 HHEARN Cc1cccc(C)c1N=C1SCCCN1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254309686 970570608 /nfs/dbraw/zinc/57/06/08/970570608.db2.gz DQHUTSKHZMPGDQ-UHFFFAOYSA-N 0 0 406.511 3.817 50 30 HHEARN O=C1N/C(=N\N=Cc2ccccc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000254402327 970572162 /nfs/dbraw/zinc/57/21/62/970572162.db2.gz HCTFNLOJTXUFKE-OAHLLOKOSA-N 0 0 407.467 3.871 50 30 HHEARN CC(=NOCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2 ZINC000254404722 970572281 /nfs/dbraw/zinc/57/22/81/970572281.db2.gz KXNNDPRGKOWQFV-UHFFFAOYSA-N 0 0 410.348 3.736 50 30 HHEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC[C@@H](C)c1ccccc1 ZINC000254566733 970575397 /nfs/dbraw/zinc/57/53/97/970575397.db2.gz MAKUUJWVJWIQDZ-OAHLLOKOSA-N 0 0 404.492 3.827 50 30 HHEARN CC(=O)OCCC1S/C(=N/N=Cc2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000254625016 970576779 /nfs/dbraw/zinc/57/67/79/970576779.db2.gz WGYDORQHYKEMHZ-IBGZPJMESA-N 0 0 420.494 3.710 50 30 HHEARN CCNc1nc(N=NCc2ccc(OC)c(OCc3ccccc3)c2)nc(NCC)n1 ZINC000254833884 970580077 /nfs/dbraw/zinc/58/00/77/970580077.db2.gz OVFKJFDAWZWWKX-UHFFFAOYSA-N 0 0 421.505 3.769 50 30 HHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)C1 ZINC000002403735 132254061 /nfs/dbraw/zinc/25/40/61/132254061.db2.gz JMNZQKQCZMXZDL-WMLDXEAASA-N 0 0 412.540 3.966 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4F)CC3)sc2C1 ZINC000035500479 132802240 /nfs/dbraw/zinc/80/22/40/132802240.db2.gz WTFLBXIHCXYIDB-OAHLLOKOSA-N 0 0 412.534 3.644 50 30 HHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21 ZINC000032071345 518265764 /nfs/dbraw/zinc/26/57/64/518265764.db2.gz CEPCMABVLDUOMU-HSZRJFAPSA-N 0 0 416.868 3.842 50 30 HHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1 ZINC000018007299 518461300 /nfs/dbraw/zinc/46/13/00/518461300.db2.gz QLZCUTLVDDTVHF-BRUSPLQXSA-N 0 0 418.881 3.793 50 30 HHEARN C/N=C1\S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)C(=O)N1C ZINC000027531973 518573332 /nfs/dbraw/zinc/57/33/32/518573332.db2.gz NNRXWNDYRRTXKW-XBHOCCDLSA-N 0 0 424.438 3.799 50 30 HHEARN C=CCN(C(=O)Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)c1ccccc1 ZINC000020847743 518735392 /nfs/dbraw/zinc/73/53/92/518735392.db2.gz FFPIDVAMWCWVPL-UHFFFAOYSA-N 0 0 420.856 3.924 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000022358315 518782043 /nfs/dbraw/zinc/78/20/43/518782043.db2.gz VAOXJIHSHBDFRE-UHFFFAOYSA-N 0 0 405.907 3.843 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cccc(OC)c3OC)ccc2OCC(C)(C)C1=O ZINC000008959539 518873684 /nfs/dbraw/zinc/87/36/84/518873684.db2.gz DUZFGISXFWAMCT-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4cc(CC)ccc4o3)ccc2OCC1=O ZINC000032593404 518874447 /nfs/dbraw/zinc/87/44/47/518874447.db2.gz CZPTZUGVYFHNSQ-UHFFFAOYSA-N 0 0 404.422 3.519 50 30 HHEARN C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2 ZINC000037281537 518896135 /nfs/dbraw/zinc/89/61/35/518896135.db2.gz QTJMIQXVJSFTHP-XMMPIXPASA-N 0 0 404.510 3.560 50 30 HHEARN C=CCNC(=O)c1ccccc1NC=C1c2ccccc2C(=O)N(c2ccccn2)C1=O ZINC000015212293 518937303 /nfs/dbraw/zinc/93/73/03/518937303.db2.gz KWICUFHUULBVIS-CAPFRKAQSA-N 0 0 424.460 3.637 50 30 HHEARN C=CCNC(=O)c1cccc(Nc2cc(CCC)nc3nc(-c4cccnc4)nn32)c1 ZINC000064791740 518938308 /nfs/dbraw/zinc/93/83/08/518938308.db2.gz IFOQPSMUBKHPJX-UHFFFAOYSA-N 0 0 413.485 3.798 50 30 HHEARN C=CCc1ccc(OCC(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1 ZINC000036394313 519133723 /nfs/dbraw/zinc/13/37/23/519133723.db2.gz UXHYNBBHVHHDAI-UHFFFAOYSA-N 0 0 418.534 3.660 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C)n(-c2cccc(Cl)c2)c1=O ZINC000037558527 519158090 /nfs/dbraw/zinc/15/80/90/519158090.db2.gz ZRXIWTXJUPCZIR-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(CN(CC)C(=O)c2ccccc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031191 519179220 /nfs/dbraw/zinc/17/92/20/519179220.db2.gz AYKWBWPLVSSHKE-UHFFFAOYSA-N 0 0 423.538 3.705 50 30 HHEARN C=CCn1c(CNC(=O)[C@H]2CCOC(C)(C)C2)nnc1SCc1cccc(C)c1 ZINC000015004015 519180451 /nfs/dbraw/zinc/18/04/51/519180451.db2.gz ZPMIFDOOKKKAGM-SFHVURJKSA-N 0 0 414.575 3.886 50 30 HHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1 ZINC000001075242 519182091 /nfs/dbraw/zinc/18/20/91/519182091.db2.gz MTCYPQLYSBLYMP-UHFFFAOYSA-N 0 0 410.474 3.508 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccccc1OC ZINC000000795123 519202154 /nfs/dbraw/zinc/20/21/54/519202154.db2.gz VJTFVRHDLBSAQR-UHFFFAOYSA-N 0 0 420.538 3.817 50 30 HHEARN CC(=O)N[C@@H](CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 ZINC000025714114 519683367 /nfs/dbraw/zinc/68/33/67/519683367.db2.gz YMRGWXHUIDLKJG-FQEVSTJZSA-N 0 0 402.416 3.749 50 30 HHEARN CC(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000009530840 519759649 /nfs/dbraw/zinc/75/96/49/519759649.db2.gz GRHIUUURJPXILJ-FMQZQXMHSA-N 0 0 417.211 3.857 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000034853442 520211990 /nfs/dbraw/zinc/21/19/90/520211990.db2.gz CNGYIJUOEZJSSY-LXGCGDOSSA-N 0 0 411.498 3.561 50 30 HHEARN CC1(C)Cc2c(C#N)c(SCCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000019946897 520574242 /nfs/dbraw/zinc/57/42/42/520574242.db2.gz CITLGGQQUFMBKB-UHFFFAOYSA-N 0 0 409.555 3.976 50 30 in-vitro HHEARN CCOc1cc(/C=C\C(=O)c2ccc(O)cc2)cc(Cl)c1OCC(=O)N(C)C ZINC000096766260 520637222 /nfs/dbraw/zinc/63/72/22/520637222.db2.gz RBJQPSGANOLIQE-YHYXMXQVSA-N 0 0 403.862 3.807 50 30 HHEARN CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC#N ZINC000030759552 520645968 /nfs/dbraw/zinc/64/59/68/520645968.db2.gz INPNEHNWHSVHQJ-MSXFZWOLSA-N 0 0 408.483 3.520 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccco3)n2)cc1 ZINC000027018304 520787245 /nfs/dbraw/zinc/78/72/45/520787245.db2.gz MWPYZHFDZQZFCW-XDHOZWIPSA-N 0 0 404.517 3.880 50 30 HHEARN CCOc1ccc(OCC(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1 ZINC000022297031 521162571 /nfs/dbraw/zinc/16/25/71/521162571.db2.gz PTSPLJVLWHQAIP-GJZGRUSLSA-N 0 0 405.520 3.818 50 30 HHEARN CCOCCC/N=C1/SCC(C)(C)N1C(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000102926034 521677954 /nfs/dbraw/zinc/67/79/54/521677954.db2.gz IPBNVQJPZUYKIW-WBIJKTCASA-N 0 0 406.548 3.854 50 30 HHEARN COC(=O)c1c(C)nc(C)nc1SCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000023347306 521754770 /nfs/dbraw/zinc/75/47/70/521754770.db2.gz KSKMEKCALVEFLN-UHFFFAOYSA-N 0 0 412.515 3.536 50 30 HHEARN CNC(=O)c1cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)ccc1Cl ZINC000218550951 521781607 /nfs/dbraw/zinc/78/16/07/521781607.db2.gz NDQWZMHIQQBXPI-UHFFFAOYSA-N 0 0 424.913 3.540 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(C)nn(C)c3Cl)c2)c1 ZINC000025049215 522192385 /nfs/dbraw/zinc/19/23/85/522192385.db2.gz VKYHZJKSDRCKGJ-UHFFFAOYSA-N 0 0 407.857 3.821 50 30 HHEARN COc1cc(OC)cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1 ZINC000020718730 522882218 /nfs/dbraw/zinc/88/22/18/522882218.db2.gz DUYVEAFNEIDVAS-WYRIXSBYSA-N 0 0 408.414 3.659 50 30 HHEARN COc1cc(OC)cc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1 ZINC000020718726 522886112 /nfs/dbraw/zinc/88/61/12/522886112.db2.gz DUYVEAFNEIDVAS-JEOXALJRSA-N 0 0 408.414 3.659 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2)C2C(=O)CCCC2=N3)cc1OC ZINC000096279692 523234553 /nfs/dbraw/zinc/23/45/53/523234553.db2.gz UYOQSAHAAFUZFL-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1F ZINC000026459137 523565778 /nfs/dbraw/zinc/56/57/78/523565778.db2.gz VMWSQIWTLANVEN-LJQANCHMSA-N 0 0 408.385 3.601 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1F ZINC000026458966 523565804 /nfs/dbraw/zinc/56/58/04/523565804.db2.gz ZRRGQUFVBKCFIQ-FQEVSTJZSA-N 0 0 423.396 3.911 50 30 HHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2)c1C ZINC000032971808 523639347 /nfs/dbraw/zinc/63/93/47/523639347.db2.gz VNUPQBQTCFTNLW-UHFFFAOYSA-N 0 0 419.485 3.647 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(O)c1 ZINC000001440266 523664990 /nfs/dbraw/zinc/66/49/90/523664990.db2.gz OGRLJLSYBVESHM-DRAMBROLSA-N 0 0 408.454 3.632 50 30 HHEARN CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000001436762 523964365 /nfs/dbraw/zinc/96/43/65/523964365.db2.gz GDGPHTHPVVWBQU-AYIBLLACSA-N 0 0 407.469 3.999 50 30 HHEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc3cc(OC)ccc3c2)cc1OC ZINC000040139548 524074738 /nfs/dbraw/zinc/07/47/38/524074738.db2.gz GCIWKKXRQKRIRJ-ONNFQVAWSA-N 0 0 405.450 3.878 50 30 HHEARN COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000100129431 524238742 /nfs/dbraw/zinc/23/87/42/524238742.db2.gz AHYNYFLNIHYHCC-GDBMZVCRSA-N 0 0 424.884 3.824 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973631 524377688 /nfs/dbraw/zinc/37/76/88/524377688.db2.gz DSYMIMAUUMNPSY-UHFFFAOYSA-N 0 0 419.529 3.795 50 30 HHEARN COc1ccc(OC)c(-c2csc(C3=C(N)N(CC4CCCCC4)CC3=O)n2)c1 ZINC000034769656 524793038 /nfs/dbraw/zinc/79/30/38/524793038.db2.gz UVNHEQCCHODJQC-UHFFFAOYSA-N 0 0 413.543 3.920 50 30 HHEARN CSc1cccc(NC(=O)COc2coc(CN3CCSCC3)cc2=O)c1 ZINC000044921734 526086071 /nfs/dbraw/zinc/08/60/71/526086071.db2.gz IYCOPFMOGIUEOC-UHFFFAOYSA-N 0 0 406.529 3.578 50 30 HHEARN N#C[C@H](C1CCCCC1)N1CCN(C(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1 ZINC000040155319 526509076 /nfs/dbraw/zinc/50/90/76/526509076.db2.gz IWUJFRBOAVQZEP-OAQYLSRUSA-N 0 0 420.513 3.762 50 30 HHEARN N#Cc1cccc(COc2cccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)c2)c1 ZINC000032288762 526710920 /nfs/dbraw/zinc/71/09/20/526710920.db2.gz RFZXVKMUFLAUPM-UHFFFAOYSA-N 0 0 403.482 3.724 50 30 HHEARN Cc1oc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1S(=O)(=O)N(C)C ZINC000040288044 526752596 /nfs/dbraw/zinc/75/25/96/526752596.db2.gz ISZLXIZNGPLWOY-GFCCVEGCSA-N 0 0 400.460 3.538 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000040287104 526752902 /nfs/dbraw/zinc/75/29/02/526752902.db2.gz BSOUMMWELXSKKT-UHFFFAOYSA-N 0 0 414.487 3.756 50 30 HHEARN Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040288259 526753147 /nfs/dbraw/zinc/75/31/47/526753147.db2.gz WRMWAIWWVQBCPL-UHFFFAOYSA-N 0 0 412.471 3.540 50 30 HHEARN N#Cc1cccnc1N1CCCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 ZINC000019835026 526753480 /nfs/dbraw/zinc/75/34/80/526753480.db2.gz RUYCEHZBRSIEMD-UHFFFAOYSA-N 0 0 405.380 3.596 50 30 HHEARN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCN1CCOCC1 ZINC000020394341 526784807 /nfs/dbraw/zinc/78/48/07/526784807.db2.gz QLPHQAIIRFIUFP-UHFFFAOYSA-N 0 0 418.497 3.926 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc2cc(Cl)ccc2[nH]1 ZINC000040058584 527369865 /nfs/dbraw/zinc/36/98/65/527369865.db2.gz AHBGLHUDFXGCJR-UHFFFAOYSA-N 0 0 416.890 3.544 50 30 HHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 ZINC000032760239 527546388 /nfs/dbraw/zinc/54/63/88/527546388.db2.gz GUMFSKDVJZWDQE-MRXNPFEDSA-N 0 0 420.456 3.787 50 30 HHEARN O=C(C=Cc1ccc(F)cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000034898227 527610193 /nfs/dbraw/zinc/61/01/93/527610193.db2.gz GEPIPZNWZSPKEW-JLHYYAGUSA-N 0 0 415.490 3.728 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccccc1 ZINC000032973494 527621878 /nfs/dbraw/zinc/62/18/78/527621878.db2.gz CATWXGTYTISELJ-UHFFFAOYSA-N 0 0 407.493 3.925 50 30 HHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccccc1F ZINC000032972295 527629659 /nfs/dbraw/zinc/62/96/59/527629659.db2.gz PPGLBJHSWNJOTB-UHFFFAOYSA-N 0 0 422.508 3.640 50 30 HHEARN N#CC1(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)CCCCC1 ZINC000006087595 557017688 /nfs/dbraw/zinc/01/76/88/557017688.db2.gz XOEUNKVLFIIDRR-UHFFFAOYSA-N 0 0 410.474 3.607 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000000626072 557022561 /nfs/dbraw/zinc/02/25/61/557022561.db2.gz CSIJOBHECKZUDJ-HNNXBMFYSA-N 0 0 420.303 3.940 50 30 HHEARN COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Cl)c1O ZINC000000677572 557053756 /nfs/dbraw/zinc/05/37/56/557053756.db2.gz CATOVEJLJRMOFF-ZVBGSRNCSA-N 0 0 403.891 3.895 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000000677989 557054141 /nfs/dbraw/zinc/05/41/41/557054141.db2.gz TYMDDZAGWQGUCX-INIZCTEOSA-N 0 0 417.215 3.846 50 30 HHEARN O=c1c2c3ccc(Br)c(OC[C@H]4CO4)c3sc2nc2n1CCCCC2 ZINC000000850546 557100961 /nfs/dbraw/zinc/10/09/61/557100961.db2.gz VRYPJKRNNSSVMI-SNVBAGLBSA-N 0 0 421.316 3.878 50 30 HHEARN O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCCC1 ZINC000000953765 557125504 /nfs/dbraw/zinc/12/55/04/557125504.db2.gz PPVXGJXLCVFKEA-XDHOZWIPSA-N 0 0 409.305 3.690 50 30 HHEARN Cc1nn(-c2ccccc2)cc1/C=N/n1cnc2c(sc3nc(C)cc(C)c32)c1=O ZINC000001035447 557150294 /nfs/dbraw/zinc/15/02/94/557150294.db2.gz FEMPIMNWMZEANR-YSURURNPSA-N 0 0 414.494 3.999 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O ZINC000001077721 557174371 /nfs/dbraw/zinc/17/43/71/557174371.db2.gz SXLZUMBCHUOBQR-OPURJYLOSA-N 0 0 408.454 3.632 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Br)cc2)cc1 ZINC000001101701 557179581 /nfs/dbraw/zinc/17/95/81/557179581.db2.gz LJPZFERYTKGOKX-DEDYPNTBSA-N 0 0 418.316 3.861 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000004312469 557539660 /nfs/dbraw/zinc/53/96/60/557539660.db2.gz ZBGBOIPALGNTRI-NRFANRHFSA-N 0 0 400.434 3.869 50 30 HHEARN O=P1([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OCCCO1 ZINC000004499596 557560217 /nfs/dbraw/zinc/56/02/17/557560217.db2.gz XJSHTXSICDKQBG-JTQLQIEISA-N 0 0 409.611 3.718 50 30 HHEARN COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1I ZINC000004567940 557568510 /nfs/dbraw/zinc/56/85/10/557568510.db2.gz ROCJTUDFUSLNLX-KNTRCKAVSA-N 0 0 407.207 3.807 50 30 HHEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Cl)cc1OC ZINC000004631906 557574645 /nfs/dbraw/zinc/57/46/45/557574645.db2.gz IEXSNLGYPJOVMY-IBGZPJMESA-N 0 0 405.878 3.888 50 30 HHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br ZINC000004913089 557613047 /nfs/dbraw/zinc/61/30/47/557613047.db2.gz LOGUMHLDRYHECF-LLVKDONJSA-N 0 0 408.292 3.713 50 30 HHEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000004950912 557616296 /nfs/dbraw/zinc/61/62/96/557616296.db2.gz HMLXYKLQWODAFA-HXUWFJFHSA-N 0 0 404.426 3.596 50 30 HHEARN CCc1ccc(OCC(=O)ONC(=N)c2ccc(Cl)cc2)c(Br)c1 ZINC000004978064 557619550 /nfs/dbraw/zinc/61/95/50/557619550.db2.gz VGLQDBNWMUIJOD-UHFFFAOYSA-N 0 0 411.683 3.907 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005118803 557637197 /nfs/dbraw/zinc/63/71/97/557637197.db2.gz MJOVEURWIBTKJL-LJQANCHMSA-N 0 0 410.426 3.518 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000005118801 557637210 /nfs/dbraw/zinc/63/72/10/557637210.db2.gz LWBHEPVXMYBLDR-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 ZINC000006187451 557693417 /nfs/dbraw/zinc/69/34/17/557693417.db2.gz CAQPJGSBSQDWLG-GOSISDBHSA-N 0 0 401.846 3.573 50 30 HHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000006820452 557725247 /nfs/dbraw/zinc/72/52/47/557725247.db2.gz DZLZNRHWMOXNJE-UONOGXRCSA-N 0 0 413.495 3.778 50 30 HHEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1 ZINC000002704796 557743678 /nfs/dbraw/zinc/74/36/78/557743678.db2.gz CJGCUEFXKSRLQF-SFHVURJKSA-N 0 0 417.446 3.959 50 30 HHEARN Cn1ncc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1C(=O)NCc1ccco1 ZINC000002797899 557762158 /nfs/dbraw/zinc/76/21/58/557762158.db2.gz SUWGWAPQXQUIIR-WSDLNYQXSA-N 0 0 419.397 3.862 50 30 HHEARN O=S(=O)(Oc1ccccc1/C=N/NC(=S)Nc1ccccc1)c1ccccc1 ZINC000002970475 557775183 /nfs/dbraw/zinc/77/51/83/557775183.db2.gz WQOGFXKGDQLONI-RCCKNPSSSA-N 0 0 411.508 3.775 50 30 HHEARN O=C(/C=C\c1ccc(Cl)cc1)c1cccc(I)c(=O)c1O ZINC000097474842 557809634 /nfs/dbraw/zinc/80/96/34/557809634.db2.gz AMYKZFLJYSLANE-TWGQIWQCSA-N 0 0 412.610 3.907 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2)cc1 ZINC000009595304 557846625 /nfs/dbraw/zinc/84/66/25/557846625.db2.gz OXVDZJSMELHLSB-KBXCAEBGSA-N 0 0 424.884 3.824 50 30 HHEARN Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCOCC3)c3ccccc23)cc1 ZINC000020533231 558384392 /nfs/dbraw/zinc/38/43/92/558384392.db2.gz CMPJKITVKSXEMH-NELJVSICSA-N 0 0 404.510 3.539 50 30 HHEARN C[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NC1CCCCC1 ZINC000012794985 558467928 /nfs/dbraw/zinc/46/79/28/558467928.db2.gz MPIMEUJHTLRWBB-CQSZACIVSA-N 0 0 423.542 3.717 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1 ZINC000013482347 558534446 /nfs/dbraw/zinc/53/44/46/558534446.db2.gz HGTSHSMNNIXMTE-DLQQFWPKSA-N 0 0 422.481 3.935 50 30 HHEARN Cc1cc(C)nc(N=C(Nc2ccc(C)c(C)c2)NS(=O)(=O)c2ccccc2)n1 ZINC000013517490 558536312 /nfs/dbraw/zinc/53/63/12/558536312.db2.gz ZCVAIBYBDHNGRU-UHFFFAOYSA-N 0 0 409.515 3.979 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC)cc4OC)CC3=O)n2)cc1 ZINC000013549549 558538758 /nfs/dbraw/zinc/53/87/58/558538758.db2.gz SYBMRBMVKOHVHE-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN CCOC(=O)C1=C(C)NC(SCC#N)=C(C(=O)N(CC)CC)[C@@H]1c1cccs1 ZINC000027397065 558673090 /nfs/dbraw/zinc/67/30/90/558673090.db2.gz AEMYWBFPLSQOIF-MRXNPFEDSA-N 0 0 419.572 3.609 50 30 HHEARN O=C1Nc2ccc(F)cc2/C1=C1/S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000015015651 558701577 /nfs/dbraw/zinc/70/15/77/558701577.db2.gz XEKOXHRHCGZRJV-YPKPFQOOSA-N 0 0 418.247 3.802 50 30 HHEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C ZINC000011042230 558712219 /nfs/dbraw/zinc/71/22/19/558712219.db2.gz OBLOWYVWYFQPMF-UHFFFAOYSA-N 0 0 408.458 3.630 50 30 HHEARN CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000004564959 558730451 /nfs/dbraw/zinc/73/04/51/558730451.db2.gz NVRYODXKQCSTAB-UNEBPCJRSA-N 0 0 412.471 3.965 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000004570299 558735084 /nfs/dbraw/zinc/73/50/84/558735084.db2.gz QGUZFPSEUSHKOJ-UHFFFAOYSA-N 0 0 415.540 3.852 50 30 HHEARN C#CCN(Cc1cccc(C)n1)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000072303819 558756278 /nfs/dbraw/zinc/75/62/78/558756278.db2.gz DIUGVTQRGRFHCW-UHFFFAOYSA-N 0 0 413.456 3.781 50 30 HHEARN O=c1c2c3c(sc2ncn1/N=C/c1cc(Cl)cc2c1OCOC2)CCCC3 ZINC000004587283 558785286 /nfs/dbraw/zinc/78/52/86/558785286.db2.gz ZWFKCYBTQCPUQN-QPJQQBGISA-N 0 0 401.875 3.739 50 30 HHEARN C=CCN(CC=C)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C ZINC000010613988 558806997 /nfs/dbraw/zinc/80/69/97/558806997.db2.gz YEFVVONPYSUFRS-UHFFFAOYSA-N 0 0 411.552 3.955 50 30 HHEARN CCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccccc1-2 ZINC000032997264 558808526 /nfs/dbraw/zinc/80/85/26/558808526.db2.gz FILUIYDKLXQTRG-HXUWFJFHSA-N 0 0 403.467 3.966 50 30 HHEARN C=CC(=O)N1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000016958930 558810334 /nfs/dbraw/zinc/81/03/34/558810334.db2.gz GFARQYQBWJLZMW-WHYMJUELSA-N 0 0 419.393 3.567 50 30 HHEARN CC(=O)Nc1ccc(/C(C)=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000017081815 558813675 /nfs/dbraw/zinc/81/36/75/558813675.db2.gz YOGIKZUMGMGTCG-JMIUGGIZSA-N 0 0 400.287 3.654 50 30 HHEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2C)cc1 ZINC000017087720 558816478 /nfs/dbraw/zinc/81/64/78/558816478.db2.gz ZYWDGNYUVMMVFG-ULJHMMPZSA-N 0 0 407.495 3.950 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000017180191 558825138 /nfs/dbraw/zinc/82/51/38/558825138.db2.gz VQWROEZPUUWQDJ-LJQANCHMSA-N 0 0 415.873 3.882 50 30 HHEARN CCOC(=O)c1sc(N=Nc2c(O)ccc3ccccc32)c(C(=O)OCC)c1C ZINC000017837398 558828252 /nfs/dbraw/zinc/82/82/52/558828252.db2.gz MHLADHDUYPPGEB-XLNRJJMWSA-N 0 0 412.467 3.822 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000018010492 558829507 /nfs/dbraw/zinc/82/95/07/558829507.db2.gz BDWJQMMVAFVPLI-HXUWFJFHSA-N 0 0 413.445 3.758 50 30 HHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)nc1 ZINC000018098577 558831153 /nfs/dbraw/zinc/83/11/53/558831153.db2.gz PGLPBAQPWCPXMP-JOCHJYFZSA-N 0 0 417.465 3.725 50 30 HHEARN Cc1ccc(NC(=NC(=O)c2ccccc2)Nc2nc3c(c(=O)[nH]2)CCCC3)c(C)c1 ZINC000018180414 558832782 /nfs/dbraw/zinc/83/27/82/558832782.db2.gz LHKBBJTUOAUWAY-UHFFFAOYSA-N 0 0 415.497 3.986 50 30 HHEARN COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(Br)cc2)S1 ZINC000018209048 558833595 /nfs/dbraw/zinc/83/35/95/558833595.db2.gz GPARCQKSMNKFBX-MBTVCVBTSA-N 0 0 418.316 3.622 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1ccccc1C(F)(F)F ZINC000033023141 558839346 /nfs/dbraw/zinc/83/93/46/558839346.db2.gz YMZHAMLDBILLSP-UHFFFAOYSA-N 0 0 413.403 3.708 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1 ZINC000013570410 558844458 /nfs/dbraw/zinc/84/44/58/558844458.db2.gz MHWUCRZQIKZQSQ-OAQYLSRUSA-N 0 0 415.449 3.654 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(C#N)ccc2F)c1 ZINC000011149457 558868684 /nfs/dbraw/zinc/86/86/84/558868684.db2.gz JIBRLOYGIPFVOC-UHFFFAOYSA-N 0 0 424.881 3.738 50 30 HHEARN N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000033106695 558874449 /nfs/dbraw/zinc/87/44/49/558874449.db2.gz RWKXVJAOUGLJAM-UHFFFAOYSA-N 0 0 421.504 3.919 50 30 HHEARN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)c(Cl)c1O ZINC000004675925 558888371 /nfs/dbraw/zinc/88/83/71/558888371.db2.gz PSBPYLQLAIDDEM-NASOFASHSA-N 0 0 405.701 3.739 50 30 HHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH]cn2)[C@H]1c1cccc(F)c1 ZINC000004626068 558890159 /nfs/dbraw/zinc/89/01/59/558890159.db2.gz LFMHAUMOLPNFIH-IBGZPJMESA-N 0 0 409.392 3.509 50 30 HHEARN CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 ZINC000003119037 558941885 /nfs/dbraw/zinc/94/18/85/558941885.db2.gz YUXSGOUEENEIMX-UHFFFAOYSA-N 0 0 408.332 3.757 50 30 HHEARN N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(cccc3F)s2)cc1 ZINC000022997446 558982455 /nfs/dbraw/zinc/98/24/55/558982455.db2.gz FPFHXXKZLCLVTI-UHFFFAOYSA-N 0 0 424.501 3.676 50 30 HHEARN O=C(/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@H]12)CCc1ccccc1 ZINC000066331775 558983586 /nfs/dbraw/zinc/98/35/86/558983586.db2.gz XMDHRDDKCRNISB-ZTWUSJMCSA-N 0 0 404.462 3.922 50 30 HHEARN CN1[C@@H]2CC[C@H]1/C(=C\c1ccc3c(c1)OCO3)C(=O)/C2=C/c1ccc2c(c1)OCO2 ZINC000085367474 559056649 /nfs/dbraw/zinc/05/66/49/559056649.db2.gz QPEIKJIDTSNFJH-NDXUQJOASA-N 0 0 403.434 3.657 50 30 HHEARN Cc1sc2nc(SCC(=O)N(C)CCC#N)n(C3CCCC3)c(=O)c2c1C ZINC000011386182 559069948 /nfs/dbraw/zinc/06/99/48/559069948.db2.gz FETIJJLQOQOYQE-UHFFFAOYSA-N 0 0 404.561 3.654 50 30 HHEARN CCCCCCCCCC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(C)cc1 ZINC000102084677 559149165 /nfs/dbraw/zinc/14/91/65/559149165.db2.gz VIJHZZMYFICAEU-FQEVSTJZSA-N 0 0 401.551 3.791 50 30 HHEARN Cc1cc(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc12 ZINC000023872926 559181524 /nfs/dbraw/zinc/18/15/24/559181524.db2.gz MWIORYJQSNRWCX-UHFFFAOYSA-N 0 0 416.550 3.851 50 30 HHEARN CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000005009245 559227707 /nfs/dbraw/zinc/22/77/07/559227707.db2.gz OVJJMVCUEJLEQI-UHFFFAOYSA-N 0 0 407.495 3.970 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc(CC)cc2c1=O ZINC000005017275 559228561 /nfs/dbraw/zinc/22/85/61/559228561.db2.gz BNTLJZRHGUIYJV-UHFFFAOYSA-N 0 0 401.513 3.643 50 30 HHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc21 ZINC000005100780 559245286 /nfs/dbraw/zinc/24/52/86/559245286.db2.gz PEVSMDSWMFXIHD-VSRRSJTHSA-N 0 0 400.486 3.886 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CSc3ccc(Cl)cc3)sc2C1 ZINC000005191629 559291522 /nfs/dbraw/zinc/29/15/22/559291522.db2.gz IPUMRUZTAFTRQV-UHFFFAOYSA-N 0 0 405.932 3.909 50 30 HHEARN Cc1sc2nc(CS[C@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c2c1C ZINC000005255030 560552231 /nfs/dbraw/zinc/55/22/31/560552231.db2.gz DCFMEQZSOUIARV-CYBMUJFWSA-N 0 0 404.561 3.566 50 30 HHEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000005326595 560565494 /nfs/dbraw/zinc/56/54/94/560565494.db2.gz YKLCSXAEHAXTCR-UHFFFAOYSA-N 0 0 405.863 3.644 50 30 HHEARN COc1ccccc1-n1cnnc1SCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000003288411 560591655 /nfs/dbraw/zinc/59/16/55/560591655.db2.gz DUJCVRYOWFTYAY-UHFFFAOYSA-N 0 0 421.526 3.932 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(OC)c1 ZINC000004736508 560736241 /nfs/dbraw/zinc/73/62/41/560736241.db2.gz FZNACQVOLOCPTO-GFCCVEGCSA-N 0 0 401.517 3.716 50 30 HHEARN CCOc1ccc(N2C(=O)[C@H](C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100975269 560765294 /nfs/dbraw/zinc/76/52/94/560765294.db2.gz IRFVOVXYICBEAQ-YISVQYQQSA-N 0 0 404.513 3.607 50 30 HHEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC ZINC000018187833 560781716 /nfs/dbraw/zinc/78/17/16/560781716.db2.gz KSSUKXWJTVEBHD-JOCHJYFZSA-N 0 0 420.465 3.712 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)o2)cc1OC ZINC000018200514 560783130 /nfs/dbraw/zinc/78/31/30/560783130.db2.gz OFMPRNLPVAPUSU-ZUOKHONESA-N 0 0 421.453 3.992 50 30 HHEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1 ZINC000005694523 560786517 /nfs/dbraw/zinc/78/65/17/560786517.db2.gz CRAPIWMDTZWTGC-FQEVSTJZSA-N 0 0 411.889 3.687 50 30 HHEARN C=CCN1c2ccccc2/C(=N/NC(=S)Nc2ccc(OC)c(Cl)c2)C1=O ZINC000101231353 560789386 /nfs/dbraw/zinc/78/93/86/560789386.db2.gz CYYNYJQDQOEBNT-XLNRJJMWSA-N 0 0 400.891 3.572 50 30 HHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(N(C)C)cc1 ZINC000101284947 560790603 /nfs/dbraw/zinc/79/06/03/560790603.db2.gz OHISWYPLMNIBRD-FQEVSTJZSA-N 0 0 412.538 3.932 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102501554 560812655 /nfs/dbraw/zinc/81/26/55/560812655.db2.gz NZRNZQXYJWNAGZ-YDJIHCHBSA-N 0 0 415.405 3.612 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102509979 560814842 /nfs/dbraw/zinc/81/48/42/560814842.db2.gz LQDWTLQZIYSWME-JBCNATCCSA-N 0 0 409.482 3.887 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000102516999 560815497 /nfs/dbraw/zinc/81/54/97/560815497.db2.gz QVPNGZADSVRMSU-JBCNATCCSA-N 0 0 409.482 3.770 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102523834 560816033 /nfs/dbraw/zinc/81/60/33/560816033.db2.gz SGSHPASFRCHBMG-NHFXJNLRSA-N 0 0 416.389 3.927 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000102645463 560819832 /nfs/dbraw/zinc/81/98/32/560819832.db2.gz AONLDBRDFDGJTO-NHFXJNLRSA-N 0 0 406.388 3.982 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC ZINC000102713508 560823114 /nfs/dbraw/zinc/82/31/14/560823114.db2.gz MIQXQNVUURNMIP-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1 ZINC000102805684 560827298 /nfs/dbraw/zinc/82/72/98/560827298.db2.gz MLDCGRVCFPROTA-JBCNATCCSA-N 0 0 416.433 3.725 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102801003 560828546 /nfs/dbraw/zinc/82/85/46/560828546.db2.gz LXBVDRLZGSCKHK-LFVOPCPISA-N 0 0 401.378 3.616 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102802470 560828889 /nfs/dbraw/zinc/82/88/89/560828889.db2.gz NHNQXZSEVNYXEO-YDJIHCHBSA-N 0 0 415.405 3.925 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccccc1 ZINC000102859370 560831269 /nfs/dbraw/zinc/83/12/69/560831269.db2.gz WZHIJKGQYGXRHB-NHFXJNLRSA-N 0 0 405.429 3.534 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102859987 560831284 /nfs/dbraw/zinc/83/12/84/560831284.db2.gz JCAVWZDUIZNPEG-LQQVSHDKSA-N 0 0 421.493 3.858 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000103098609 560838180 /nfs/dbraw/zinc/83/81/80/560838180.db2.gz WGADNLGYOQZNCF-LFVOPCPISA-N 0 0 410.426 3.825 50 30 HHEARN COC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000103311350 560840796 /nfs/dbraw/zinc/84/07/96/560840796.db2.gz HFWCYWRFPIXJFO-CXUHLZMHSA-N 0 0 412.423 3.762 50 30 HHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000103919378 560845072 /nfs/dbraw/zinc/84/50/72/560845072.db2.gz CIBHTQYWVMAKLS-JBCNATCCSA-N 0 0 400.434 3.712 50 30 HHEARN C#CC1(NC(=O)NCCCCCCNC(=O)NC2(C#C)CCCCC2)CCCCC1 ZINC000004323564 560875461 /nfs/dbraw/zinc/87/54/61/560875461.db2.gz CKBNAJJBWAOWBA-UHFFFAOYSA-N 0 0 414.594 3.817 50 30 HHEARN COc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2)cc(OC)c1OC ZINC000045940200 568421722 /nfs/dbraw/zinc/42/17/22/568421722.db2.gz BPIAJSSJSNDIBN-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCO3)cc1 ZINC000045940364 568421861 /nfs/dbraw/zinc/42/18/61/568421861.db2.gz HVCTXHMYCYOUBP-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(F)cc2)NCc2ccccn2)cc(OC)c1 ZINC000046126628 568428694 /nfs/dbraw/zinc/42/86/94/568428694.db2.gz AQIPSNGVMFCVSI-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN Cc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046128445 568429006 /nfs/dbraw/zinc/42/90/06/568429006.db2.gz PVBJPOIZEXCTCC-UHFFFAOYSA-N 0 0 402.454 3.559 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cc(F)cc(F)c2)c1 ZINC000046128728 568429040 /nfs/dbraw/zinc/42/90/40/568429040.db2.gz YNIXGUIQUBIEJU-UHFFFAOYSA-N 0 0 423.423 3.716 50 30 HHEARN COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)cc1OC ZINC000046128371 568429067 /nfs/dbraw/zinc/42/90/67/568429067.db2.gz OPURPFOENBOUOF-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1cc(OC)cc(OC)c1)NC[C@H]1CCCO1 ZINC000046131185 568429409 /nfs/dbraw/zinc/42/94/09/568429409.db2.gz GLIXTIBWGAFRME-GOSISDBHSA-N 0 0 411.502 3.643 50 30 HHEARN C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O ZINC000014901546 568452695 /nfs/dbraw/zinc/45/26/95/568452695.db2.gz MXHWBBGJNKNOFP-FQEVSTJZSA-N 0 0 423.270 3.541 50 30 HHEARN Cc1ccc2[nH]c(CN3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)nc2c1 ZINC000218511531 568481279 /nfs/dbraw/zinc/48/12/79/568481279.db2.gz JZPFCYROACWTBX-UHFFFAOYSA-N 0 0 401.495 3.707 50 30 HHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000012347992 568495936 /nfs/dbraw/zinc/49/59/36/568495936.db2.gz UOLJUYYIOSSXKD-GOSISDBHSA-N 0 0 402.410 3.638 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000002861346 568509186 /nfs/dbraw/zinc/50/91/86/568509186.db2.gz RDDSSYBGPOYTBS-UHFFFAOYSA-N 0 0 421.482 3.721 50 30 HHEARN FC(F)(F)c1cccc(NC(=S)NC[C@H](c2cccnc2)N2CCOCC2)c1 ZINC000020235023 568595413 /nfs/dbraw/zinc/59/54/13/568595413.db2.gz NKLCNPXDAFCHJB-QGZVFWFLSA-N 0 0 410.465 3.872 50 30 HHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccs1 ZINC000020309234 568598204 /nfs/dbraw/zinc/59/82/04/568598204.db2.gz SWWXDWFJIQPPLR-QGZVFWFLSA-N 0 0 420.918 3.637 50 30 HHEARN O=C(Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)C(=O)c1c[nH]c2ccccc21 ZINC000020467497 568610624 /nfs/dbraw/zinc/61/06/24/568610624.db2.gz QNAGIXPOQPWECX-UHFFFAOYSA-N 0 0 407.411 3.989 50 30 HHEARN N#Cc1ccccc1OCc1ccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)o1 ZINC000095456366 568617731 /nfs/dbraw/zinc/61/77/31/568617731.db2.gz HTOJCRCTQWZRAI-GOSISDBHSA-N 0 0 415.449 3.545 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1C[C@@H](OCc2ccccc2)C1(C)C ZINC000095467946 568625122 /nfs/dbraw/zinc/62/51/22/568625122.db2.gz DNSODRVMZGBCIF-RTWAWAEBSA-N 0 0 408.498 3.723 50 30 HHEARN COc1ccc(CCc2nnc(NC(=O)Cn3ccc4ccccc43)[nH]2)cc1OC ZINC000095476757 568630653 /nfs/dbraw/zinc/63/06/53/568630653.db2.gz KAPWIVNPVQDOHF-UHFFFAOYSA-N 0 0 405.458 3.850 50 30 HHEARN N#Cc1ccccc1C(=O)N1CCC[C@]2(CCC(=O)N(CCc3ccccc3)C2)C1 ZINC000095518731 568635419 /nfs/dbraw/zinc/63/54/19/568635419.db2.gz XCIUXWZFGGHMLK-RUZDIDTESA-N 0 0 401.510 3.646 50 30 HHEARN CC(C)(C)OC(=O)N1C[C@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)[C@@H](C#N)C1 ZINC000095939172 568661258 /nfs/dbraw/zinc/66/12/58/568661258.db2.gz GDUABCBXLVHPQK-RDJZCZTQSA-N 0 0 419.909 3.568 50 30 HHEARN CCS(=O)(=O)c1ccc(CC(=O)[C@@H](C#N)c2nc3cc(F)ccc3s2)cc1 ZINC000095951145 568667423 /nfs/dbraw/zinc/66/74/23/568667423.db2.gz DZADGAWSBWVIAZ-OAHLLOKOSA-N 0 0 402.472 3.648 50 30 HHEARN CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000012421190 568720117 /nfs/dbraw/zinc/72/01/17/568720117.db2.gz KUQZYPKYEUZCEE-UHFFFAOYSA-N 0 0 402.520 3.990 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NC1CCCCC1 ZINC000012421182 568720134 /nfs/dbraw/zinc/72/01/34/568720134.db2.gz MRIIFANDDKWLFA-UHFFFAOYSA-N 0 0 400.504 3.742 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c(C)nc3sc(C)cn23)C1=O ZINC000096401391 568750280 /nfs/dbraw/zinc/75/02/80/568750280.db2.gz KNHRMKHRWPFBHW-YBEGLDIGSA-N 0 0 409.467 3.840 50 30 HHEARN N#Cc1nc2c(nc1C#N)n(-c1ccc(Cl)cc1)c(N)c2-c1nc2ccccc2[nH]1 ZINC000000943957 568753497 /nfs/dbraw/zinc/75/34/97/568753497.db2.gz CCXUMPVNOJIJJB-UHFFFAOYSA-N 0 0 410.828 3.943 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C ZINC000000997355 568759999 /nfs/dbraw/zinc/75/99/99/568759999.db2.gz HVUFJKLYACFHPH-UHFFFAOYSA-N 0 0 401.488 3.680 50 30 HHEARN N#Cc1ccsc1NC(=O)CCN1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000021902426 568760082 /nfs/dbraw/zinc/76/00/82/568760082.db2.gz KZSJDBQYSCHDJM-UHFFFAOYSA-N 0 0 406.914 3.559 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2C1 ZINC000001104801 568770028 /nfs/dbraw/zinc/77/00/28/568770028.db2.gz BFRSVXFGAHNYNC-LLVKDONJSA-N 0 0 413.524 3.643 50 30 HHEARN N#Cc1ccc(-c2nnc(CN3CCC[C@H](c4nc(C(F)(F)F)c[nH]4)C3)o2)cc1 ZINC000225536886 568772354 /nfs/dbraw/zinc/77/23/54/568772354.db2.gz QSKWXWVONDTGKF-AWEZNQCLSA-N 0 0 402.380 3.730 50 30 HHEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1C ZINC000002618030 568786082 /nfs/dbraw/zinc/78/60/82/568786082.db2.gz DEEYIEHQGNZYDT-UHFFFAOYSA-N 0 0 411.527 3.622 50 30 HHEARN CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(COc4ccc(C#N)cc4)o2)N3)C1 ZINC000002738065 568804600 /nfs/dbraw/zinc/80/46/00/568804600.db2.gz FQPVAPBKPHSREH-FQEVSTJZSA-N 0 0 420.494 3.634 50 30 HHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc(C)cc1[N+](=O)[O-] ZINC000002792397 568810085 /nfs/dbraw/zinc/81/00/85/568810085.db2.gz SEHQNPWYQULJGK-KEBDBYFISA-N 0 0 413.459 3.936 50 30 HHEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C ZINC000257359200 568818393 /nfs/dbraw/zinc/81/83/93/568818393.db2.gz YYTXZDGNEUXQKG-DZIBPBONSA-N 0 0 410.576 3.758 50 30 HHEARN Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000001209503 568823989 /nfs/dbraw/zinc/82/39/89/568823989.db2.gz UQYZLXYJBJDVSW-HZHRSRAPSA-N 0 0 410.543 3.781 50 30 HHEARN C#CCN(Cc1ccco1)C(=O)NCC1(c2cc(Cl)ccc2OC)CCOCC1 ZINC000063403769 568833405 /nfs/dbraw/zinc/83/34/05/568833405.db2.gz LXWIAGLWOINCHE-UHFFFAOYSA-N 0 0 416.905 3.835 50 30 HHEARN O=c1ccc2cc(S(=O)(=O)Nc3cccc(C#Cc4ccccc4)c3)ccc2o1 ZINC000012605155 568870899 /nfs/dbraw/zinc/87/08/99/568870899.db2.gz GRRRKXKASOZEBJ-UHFFFAOYSA-N 0 0 401.443 3.994 50 30 HHEARN C=CCn1cc(C(=O)NC[C@@H](c2cccc(C)c2)N2CCOCC2)c2ccccc21 ZINC000057994104 568873366 /nfs/dbraw/zinc/87/33/66/568873366.db2.gz GWPQUXLSVXIXRY-DEOSSOPVSA-N 0 0 403.526 3.939 50 30 HHEARN CC(C)N(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 ZINC000003306017 568877450 /nfs/dbraw/zinc/87/74/50/568877450.db2.gz JHNPKKWCYKZJRL-UHFFFAOYSA-N 0 0 419.572 3.540 50 30 HHEARN Cc1ccc(NC(=O)CON=C(N)c2ccc(OCc3cccnc3)cc2)cc1Cl ZINC000058046667 568880236 /nfs/dbraw/zinc/88/02/36/568880236.db2.gz IOKHOJUVSFXKPO-UHFFFAOYSA-N 0 0 424.888 3.898 50 30 HHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CN2CCn3cccc3[C@@H]2C)c1C#N ZINC000012642677 568885346 /nfs/dbraw/zinc/88/53/46/568885346.db2.gz BTJJHSQWDMJCNV-KRWDZBQOSA-N 0 0 405.477 3.922 50 30 HHEARN N#Cc1ccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1Cl ZINC000003359425 568887417 /nfs/dbraw/zinc/88/74/17/568887417.db2.gz UHRVQGNQXFVZBQ-UHFFFAOYSA-N 0 0 406.755 3.523 50 30 HHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000058159549 568892743 /nfs/dbraw/zinc/89/27/43/568892743.db2.gz GVNLNISKWJGFNO-OAHLLOKOSA-N 0 0 402.420 3.726 50 30 HHEARN COc1cc(OC)cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1 ZINC000003401822 568896790 /nfs/dbraw/zinc/89/67/90/568896790.db2.gz CQJSKSZTYMBRBW-UHFFFAOYSA-N 0 0 412.496 3.972 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)o1 ZINC000003412504 568898533 /nfs/dbraw/zinc/89/85/33/568898533.db2.gz ZONTWBQIVNBHJI-INIZCTEOSA-N 0 0 409.309 3.646 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000005445618 568907029 /nfs/dbraw/zinc/90/70/29/568907029.db2.gz IZMFDIPOWBCTNV-OAQYLSRUSA-N 0 0 416.433 3.574 50 30 HHEARN C/C(=N/NC(=S)NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1 ZINC000004105287 568908963 /nfs/dbraw/zinc/90/89/63/568908963.db2.gz PTVSRGZUWHWTGT-LSCVHKIXSA-N 0 0 402.332 3.676 50 30 HHEARN Cc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-] ZINC000058344162 568912898 /nfs/dbraw/zinc/91/28/98/568912898.db2.gz ZDRVNRBIPNUUJA-AWEZNQCLSA-N 0 0 415.471 3.988 50 30 HHEARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1 ZINC000003536422 568913681 /nfs/dbraw/zinc/91/36/81/568913681.db2.gz UWGBSCCNIRGAGW-UHFFFAOYSA-N 0 0 406.463 3.740 50 30 HHEARN C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 ZINC000012747472 568933626 /nfs/dbraw/zinc/93/36/26/568933626.db2.gz VKZBXNJGUQYGTN-UHFFFAOYSA-N 0 0 402.516 3.559 50 30 HHEARN C=CCOc1ccccc1C(=O)N1CCC[C@@H](c2nccn2Cc2ccncc2)C1 ZINC000095509798 568936164 /nfs/dbraw/zinc/93/61/64/568936164.db2.gz GYHKCJQOPAKIPE-HXUWFJFHSA-N 0 0 402.498 3.911 50 30 HHEARN C=CCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCC)C2=O)SC1=S ZINC000016730138 568937310 /nfs/dbraw/zinc/93/73/10/568937310.db2.gz ZCNKERIXCHUHKI-YPKPFQOOSA-N 0 0 423.357 3.963 50 30 HHEARN CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2cccc(C)c2)c(OC)c1 ZINC000004207683 568951784 /nfs/dbraw/zinc/95/17/84/568951784.db2.gz SHKMJHXOPSAAOT-WSDLNYQXSA-N 0 0 407.923 3.543 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccccc1F ZINC000014944753 568957590 /nfs/dbraw/zinc/95/75/90/568957590.db2.gz VQLUNLWKGFGGOT-CKNLXJGOSA-N 0 0 413.470 3.681 50 30 HHEARN C=CCSc1nc2nc(N3CCOCC3)ncc2c(Nc2ccc(Cl)cc2)n1 ZINC000004335536 568963689 /nfs/dbraw/zinc/96/36/89/568963689.db2.gz BQZVJFIMKSNNFJ-UHFFFAOYSA-N 0 0 414.922 3.932 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000004816095 568964392 /nfs/dbraw/zinc/96/43/92/568964392.db2.gz PWSXJVZLFOPCIP-UHFFFAOYSA-N 0 0 420.538 3.745 50 30 HHEARN C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1OC ZINC000004845208 568964433 /nfs/dbraw/zinc/96/44/33/568964433.db2.gz CCFOEIPSRZHPIH-OAQYLSRUSA-N 0 0 408.454 3.631 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1OC ZINC000005478555 568965401 /nfs/dbraw/zinc/96/54/01/568965401.db2.gz SNGTWPSXOOCZJC-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN N#Cc1c(NC(=O)COc2ccc(I)cc2)sc2c1CCC2 ZINC000001444046 568968826 /nfs/dbraw/zinc/96/88/26/568968826.db2.gz ZWRPBADILJGPIL-UHFFFAOYSA-N 0 0 424.263 3.731 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000008209900 568982742 /nfs/dbraw/zinc/98/27/42/568982742.db2.gz SJCAJYPIQNXTQC-MRXNPFEDSA-N 0 0 401.470 3.949 50 30 HHEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1 ZINC000009427154 568986602 /nfs/dbraw/zinc/98/66/02/568986602.db2.gz DXBAFODETJLANG-KRWDZBQOSA-N 0 0 424.486 3.944 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(F)cc1 ZINC000012654823 568995900 /nfs/dbraw/zinc/99/59/00/568995900.db2.gz YRXRQXWKHPQWOT-UHFFFAOYSA-N 0 0 407.854 3.906 50 30 HHEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)c1 ZINC000008378462 568996025 /nfs/dbraw/zinc/99/60/25/568996025.db2.gz JKQHQSNRXUJVRD-OAQYLSRUSA-N 0 0 405.450 3.940 50 30 HHEARN C=CCNS(=O)(=O)c1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl ZINC000013110177 568998028 /nfs/dbraw/zinc/99/80/28/568998028.db2.gz DUTQVGJKQSKWNC-UHFFFAOYSA-N 0 0 422.978 3.751 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)cc1 ZINC000014190583 569001959 /nfs/dbraw/zinc/00/19/59/569001959.db2.gz HTDCQDGOOZDAQG-UHFFFAOYSA-N 0 0 413.326 3.730 50 30 HHEARN C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2(C#N)CCCC2)c1 ZINC000008429236 569002696 /nfs/dbraw/zinc/00/26/96/569002696.db2.gz PAQHZRLGXSMSQF-UHFFFAOYSA-N 0 0 404.466 3.814 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000015063360 569004362 /nfs/dbraw/zinc/00/43/62/569004362.db2.gz OFMRPQNMPDZGTE-MRXNPFEDSA-N 0 0 414.449 3.844 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)ccc2C)CC1=O ZINC000016903587 569005471 /nfs/dbraw/zinc/00/54/71/569005471.db2.gz PNMOONNAJHXUDH-VQTJNVASSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2C)CC1=O ZINC000016903085 569005485 /nfs/dbraw/zinc/00/54/85/569005485.db2.gz BOKOJBZYOPNUKA-PMACEKPBSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NC1=S ZINC000000660732 569005910 /nfs/dbraw/zinc/00/59/10/569005910.db2.gz UBAPHXPJYNDKID-GXDHUFHOSA-N 0 0 406.385 3.778 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000001110413 569006315 /nfs/dbraw/zinc/00/63/15/569006315.db2.gz BZWWDGCRQNCQCD-LJQANCHMSA-N 0 0 404.260 3.652 50 30 HHEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1 ZINC000002194964 569007025 /nfs/dbraw/zinc/00/70/25/569007025.db2.gz LDPWBZHHZYNLBW-UHFFFAOYSA-N 0 0 401.425 3.659 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cnccn1 ZINC000002393352 569007192 /nfs/dbraw/zinc/00/71/92/569007192.db2.gz QLCIBBLAPXOADJ-UHFFFAOYSA-N 0 0 400.895 3.614 50 30 HHEARN Cc1c(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)cnn1C ZINC000006275653 569036917 /nfs/dbraw/zinc/03/69/17/569036917.db2.gz UOFZAGHWAKWVGV-UHFFFAOYSA-N 0 0 411.453 3.545 50 30 HHEARN COC(=O)c1cc(Nc2cc(C)c(C#N)c3nc4ccccc4n32)cc(C(=O)OC)c1 ZINC000006275663 569036922 /nfs/dbraw/zinc/03/69/22/569036922.db2.gz QOJPZCZYRIAYEL-UHFFFAOYSA-N 0 0 414.421 3.984 50 30 HHEARN COC(=O)c1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1 ZINC000064473525 569063737 /nfs/dbraw/zinc/06/37/37/569063737.db2.gz MCJCUHZAWRSIES-UHFFFAOYSA-N 0 0 414.465 3.748 50 30 HHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccc(C)cc2)CC1 ZINC000064473623 569063831 /nfs/dbraw/zinc/06/38/31/569063831.db2.gz RONPGSRXPWDDRK-UHFFFAOYSA-N 0 0 414.509 3.956 50 30 HHEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000006548992 569064851 /nfs/dbraw/zinc/06/48/51/569064851.db2.gz WOEQXZQSHNOBRQ-UHFFFAOYSA-N 0 0 408.845 3.810 50 30 HHEARN Cc1cc(OC(=O)c2ccc3c(c2)OCO3)cc2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000006662172 569085466 /nfs/dbraw/zinc/08/54/66/569085466.db2.gz VMHBOBQYQBLFOK-ZBKNUEDVSA-N 0 0 401.374 3.954 50 30 HHEARN Cc1nc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(C#N)c(C)c1Cl ZINC000006668706 569086113 /nfs/dbraw/zinc/08/61/13/569086113.db2.gz PVPXIDMMLBKUBG-UHFFFAOYSA-N 0 0 403.935 3.867 50 30 HHEARN Cc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)c2)on1 ZINC000064866188 569110897 /nfs/dbraw/zinc/11/08/97/569110897.db2.gz UBENJAMDUQGOHT-UHFFFAOYSA-N 0 0 409.467 3.633 50 30 HHEARN CCCc1nc2ccccc2c(=O)n1NC=C1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000006783550 569120771 /nfs/dbraw/zinc/12/07/71/569120771.db2.gz WVKIJQUSAUBAIC-OEBVFIGYSA-N 0 0 401.470 3.530 50 30 HHEARN COc1cccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c1OC ZINC000006785898 569121850 /nfs/dbraw/zinc/12/18/50/569121850.db2.gz OMGCDPOZFKNLBP-CIAFOILYSA-N 0 0 406.471 3.523 50 30 HHEARN CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809989 569134731 /nfs/dbraw/zinc/13/47/31/569134731.db2.gz SXCFKQJQYLTFTG-QGZVFWFLSA-N 0 0 411.936 3.880 50 30 HHEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1 ZINC000006822238 569140328 /nfs/dbraw/zinc/14/03/28/569140328.db2.gz ZUJFDVVJKQGRJY-GOSISDBHSA-N 0 0 409.511 3.797 50 30 HHEARN COc1ccc(C(=O)N2CCc3ccc(CNC(=O)c4ccc(C#N)cc4)cc32)cc1 ZINC000064989942 569146230 /nfs/dbraw/zinc/14/62/30/569146230.db2.gz OSUCBHPPRATRQC-UHFFFAOYSA-N 0 0 411.461 3.700 50 30 HHEARN CC(C)c1noc(-c2cc(=O)n(CC(=O)Nc3cccc(C#N)c3)c3ccccc23)n1 ZINC000065154334 569187856 /nfs/dbraw/zinc/18/78/56/569187856.db2.gz WRDKZMSPNPKTEU-UHFFFAOYSA-N 0 0 413.437 3.685 50 30 HHEARN COc1ccc(-c2nc(C)cc(C)c2CNS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000065171486 569188814 /nfs/dbraw/zinc/18/88/14/569188814.db2.gz CXMTUEONCXPWNN-UHFFFAOYSA-N 0 0 407.495 3.724 50 30 HHEARN Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000036830135 569229566 /nfs/dbraw/zinc/22/95/66/569229566.db2.gz YBZVNXNRPSESRR-UHFFFAOYSA-N 0 0 415.453 3.601 50 30 HHEARN CCOc1ccc(Oc2ccc(NC(=O)Cn3nc(C)c(C)c(C#N)c3=O)cc2)cc1 ZINC000007384695 569235970 /nfs/dbraw/zinc/23/59/70/569235970.db2.gz PSIFKDOMAOEHKD-UHFFFAOYSA-N 0 0 418.453 3.562 50 30 HHEARN COC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1OC ZINC000170611057 569245462 /nfs/dbraw/zinc/24/54/62/569245462.db2.gz UDDXNFWOQCCOMM-UHFFFAOYSA-N 0 0 416.861 3.769 50 30 HHEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccccc1 ZINC000006512735 569259787 /nfs/dbraw/zinc/25/97/87/569259787.db2.gz PMDVEHCBGSEALX-FYJGNVAPSA-N 0 0 422.348 3.725 50 30 HHEARN CC(=O)Nc1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 ZINC000016890488 569266861 /nfs/dbraw/zinc/26/68/61/569266861.db2.gz PCQUYRZCJFLRFW-SFHVURJKSA-N 0 0 402.450 3.834 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000017138612 569275491 /nfs/dbraw/zinc/27/54/91/569275491.db2.gz HNUCEVOYYOJETJ-UYAOXDASSA-N 0 0 411.429 3.592 50 30 HHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(OCC)c(OC)c2)cc1 ZINC000006876048 569280225 /nfs/dbraw/zinc/28/02/25/569280225.db2.gz HYYLHDPVXDODMM-FYJGNVAPSA-N 0 0 413.503 3.617 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)CCc1ccccc1 ZINC000007720934 569280791 /nfs/dbraw/zinc/28/07/91/569280791.db2.gz YORGMULRYCUEJW-UHFFFAOYSA-N 0 0 407.470 3.901 50 30 HHEARN COc1ccc(N=Nc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)cc1 ZINC000252462879 569287012 /nfs/dbraw/zinc/28/70/12/569287012.db2.gz WZIRURYQKSQBNF-UHFFFAOYSA-N 0 0 415.409 3.822 50 30 HHEARN O=C1CC(c2ccccc2)CC(=O)C1C=Nc1ncnc2c1ncn2Cc1ccccc1 ZINC000002132574 569287345 /nfs/dbraw/zinc/28/73/45/569287345.db2.gz WYSAHNIXWMMMIF-UHFFFAOYSA-N 0 0 423.476 3.886 50 30 biogenic HHEARN N=C(N/N=C/c1cc(Cl)ccc1OCc1c(F)cccc1Cl)c1nonc1N ZINC000002204968 569296239 /nfs/dbraw/zinc/29/62/39/569296239.db2.gz LGMDQJGTISBGSJ-HCGXMYGOSA-N 0 0 423.235 3.626 50 30 HHEARN COC(=O)c1ccc(N=C2S/C(=C\c3cccc(OC)c3OC)C(=O)N2C)cc1 ZINC000252599257 569296804 /nfs/dbraw/zinc/29/68/04/569296804.db2.gz DHNRIZATWQTCPH-IMYPBHDKSA-N 0 0 412.467 3.724 50 30 HHEARN COc1cccc(N=C2S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1 ZINC000252609337 569298081 /nfs/dbraw/zinc/29/80/81/569298081.db2.gz HRXANZMMHZYOBH-MRXNPFEDSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000007718479 569302075 /nfs/dbraw/zinc/30/20/75/569302075.db2.gz VICCVQAWWAWAEG-ZPTLURPKSA-N 0 0 414.552 3.527 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1OCC ZINC000007759717 569307301 /nfs/dbraw/zinc/30/73/01/569307301.db2.gz GGQSKSGVZCDTFA-UHFFFAOYSA-N 0 0 423.469 3.981 50 30 HHEARN CCOc1ccc(N=C2S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000252622073 569307881 /nfs/dbraw/zinc/30/78/81/569307881.db2.gz NOBKCJMWWDRNIK-QGZVFWFLSA-N 0 0 401.463 3.815 50 30 HHEARN C#CCOc1ccc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000252622756 569307956 /nfs/dbraw/zinc/30/79/56/569307956.db2.gz OBXJIPWPUNIICA-NPPZMEKISA-N 0 0 406.463 3.719 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000007777161 569308597 /nfs/dbraw/zinc/30/85/97/569308597.db2.gz ZKOJTHRXDBIEGJ-IYHXRUFHSA-N 0 0 410.605 3.587 50 30 HHEARN CCOc1cc(C#N)cc(Cl)c1OCC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000007778418 569308926 /nfs/dbraw/zinc/30/89/26/569308926.db2.gz XBIQUXZYQBEZNN-UHFFFAOYSA-N 0 0 402.834 3.789 50 30 HHEARN COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccccc2)c(OC)c1 ZINC000002291402 569369141 /nfs/dbraw/zinc/36/91/41/569369141.db2.gz JXRQPHULZWWHTO-UHFFFAOYSA-N 0 0 405.458 3.640 50 30 HHEARN N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002313112 569373971 /nfs/dbraw/zinc/37/39/71/569373971.db2.gz ACBKTIQMPATCTA-FQEVSTJZSA-N 0 0 413.525 3.976 50 30 HHEARN COc1ccc2nc(NC(=N)N3C(=O)CS/C3=N\c3ccc(C)cc3)nc(C)c2c1 ZINC000253495472 569381868 /nfs/dbraw/zinc/38/18/68/569381868.db2.gz FWDHVKCTNPVDAI-FLFQWRMESA-N 0 0 420.498 3.865 50 30 HHEARN C[C@@H](C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000018028734 569382946 /nfs/dbraw/zinc/38/29/46/569382946.db2.gz LZRQGRIYIJMGII-KONOAQLTSA-N 0 0 400.788 3.798 50 30 HHEARN N#Cc1ccc(C(=O)Nc2ccnn2Cc2ccccc2Br)nc1Cl ZINC000253630135 569383286 /nfs/dbraw/zinc/38/32/86/569383286.db2.gz LJCFENRCGPDXBA-UHFFFAOYSA-N 0 0 416.666 3.866 50 30 HHEARN N#Cc1nc(-c2ccc(F)cc2)oc1S(=O)(=O)c1ccc(Br)cc1 ZINC000027663264 569388722 /nfs/dbraw/zinc/38/87/22/569388722.db2.gz KEFPVHUDIHTSGU-UHFFFAOYSA-N 0 0 407.220 3.948 50 30 HHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000002379342 569389970 /nfs/dbraw/zinc/38/99/70/569389970.db2.gz FUXFCISUBSEUSS-AZRQGOPLSA-N 0 0 416.485 3.586 50 30 HHEARN COc1ccc(C(=O)Nc2cc(C#N)c3sc4ccccc4n3c2=O)cc1OC ZINC000009029276 569391193 /nfs/dbraw/zinc/39/11/93/569391193.db2.gz DYFIZJZZBAGZMH-UHFFFAOYSA-N 0 0 405.435 3.655 50 30 HHEARN CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NCCSCc1ccccc1C#N ZINC000013002803 569406432 /nfs/dbraw/zinc/40/64/32/569406432.db2.gz SXVCCZLTLPDTQS-HXUWFJFHSA-N 0 0 413.518 3.501 50 30 HHEARN CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(S(=O)(=O)NC)c1 ZINC000328592293 569415325 /nfs/dbraw/zinc/41/53/25/569415325.db2.gz NCDBSLCKDDCLLT-UGSOOPFHSA-N 0 0 421.494 3.741 50 30 HHEARN COCC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C)C(=O)OC ZINC000328594034 569415697 /nfs/dbraw/zinc/41/56/97/569415697.db2.gz JWZOJCSEPVLBSS-IBGZPJMESA-N 0 0 424.501 3.870 50 30 HHEARN C=CCn1c(SCC(=O)N(CC)Cc2cccc(F)c2)nc2ccccc2c1=O ZINC000008511619 571067218 /nfs/dbraw/zinc/06/72/18/571067218.db2.gz ORMKQNZGXGXFLM-UHFFFAOYSA-N 0 0 411.502 3.862 50 30 HHEARN C=CCN(CCCOc1cccc(C)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000008749344 571111801 /nfs/dbraw/zinc/11/18/01/571111801.db2.gz OKYOVZZFNVRKAR-UHFFFAOYSA-N 0 0 402.516 3.599 50 30 HHEARN COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(Cl)c4)nc3C#N)CC2)cc1 ZINC000008844468 571124967 /nfs/dbraw/zinc/12/49/67/571124967.db2.gz MAOIGCQFZKRBEY-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCCCN1CCOCC1 ZINC000039404214 571132104 /nfs/dbraw/zinc/13/21/04/571132104.db2.gz VUXNXIMLVFFEFD-UHFFFAOYSA-N 0 0 411.289 3.566 50 30 HHEARN Cc1c(F)cc(C#N)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000040145548 571195707 /nfs/dbraw/zinc/19/57/07/571195707.db2.gz JTPVMMICHWVKAK-ZDUSSCGKSA-N 0 0 416.250 3.760 50 30 HHEARN O=C1N/C(=N\N=C\c2ccc(O)cc2O)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000009090249 571220332 /nfs/dbraw/zinc/22/03/32/571220332.db2.gz LOZYWJAVMAIMHU-PZEXIZOFSA-N 0 0 423.466 3.577 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009167094 571232901 /nfs/dbraw/zinc/23/29/01/571232901.db2.gz XHZSJZJJWROBJY-UHFFFAOYSA-N 0 0 418.490 3.873 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OCC(C)(C)C1=O ZINC000009171238 571233936 /nfs/dbraw/zinc/23/39/36/571233936.db2.gz CQFSKZMSHDRRQT-UHFFFAOYSA-N 0 0 404.463 3.564 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC000009172117 571234166 /nfs/dbraw/zinc/23/41/66/571234166.db2.gz YVOPNHSYMCIAGO-UHFFFAOYSA-N 0 0 420.494 3.609 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009184910 571234747 /nfs/dbraw/zinc/23/47/47/571234747.db2.gz TVISKPKKYLKPAZ-QFBILLFUSA-N 0 0 413.495 3.904 50 30 HHEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000009240766 571240814 /nfs/dbraw/zinc/24/08/14/571240814.db2.gz FAKYUZCNAHAFCN-CSYCWZJQSA-N 0 0 421.371 3.641 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009244229 571241279 /nfs/dbraw/zinc/24/12/79/571241279.db2.gz JNPHCONNYVLHDZ-IBGZPJMESA-N 0 0 410.426 3.518 50 30 HHEARN CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000010253095 571298464 /nfs/dbraw/zinc/29/84/64/571298464.db2.gz NIIRVHGDPFICOB-UHFFFAOYSA-N 0 0 402.541 3.863 50 30 HHEARN COc1cc(/C=C/C(=O)OCc2cc(Cl)cc3c2OCOC3)ccc1OCC#N ZINC000003441401 960505156 /nfs/dbraw/zinc/50/51/56/960505156.db2.gz QZTCSIKEBMYNDA-HWKANZROSA-N 0 0 415.829 3.874 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1 ZINC000006274587 960875012 /nfs/dbraw/zinc/87/50/12/960875012.db2.gz YNBNDVVTIVHVNV-OVCLIPMQSA-N 0 0 400.500 3.572 50 30 HHEARN CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000006313488 960880620 /nfs/dbraw/zinc/88/06/20/960880620.db2.gz IRKGWAVUSDJMPB-AWNIVKPZSA-N 0 0 413.539 3.901 50 30 HHEARN C[C@H](NC(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)c1ccccc1 ZINC000008826216 961598552 /nfs/dbraw/zinc/59/85/52/961598552.db2.gz KAUQXQQUEMVBQX-GETOMWPZSA-N 0 0 420.387 3.778 50 30 HHEARN N#Cc1ccccc1/C=C/C(=O)OCc1nnc(-c2ccc(Br)o2)o1 ZINC000011185078 962025778 /nfs/dbraw/zinc/02/57/78/962025778.db2.gz VLLSDVQSMJHPNR-VMPITWQZSA-N 0 0 400.188 3.720 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1cnc(S(=O)(=O)C2CCCC2)n1CCCOC ZINC000012434281 962279180 /nfs/dbraw/zinc/27/91/80/962279180.db2.gz NBAVZOKYSTYXQQ-RTBURBONSA-N 0 0 421.607 3.731 50 30 HHEARN CC(C)(O)C#Cc1ccc(CN2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)s1 ZINC000012714565 962316774 /nfs/dbraw/zinc/31/67/74/962316774.db2.gz RGMZQOFXXUQOCW-JOCHJYFZSA-N 0 0 424.566 3.546 50 30 HHEARN O=C(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000034782512 966416418 /nfs/dbraw/zinc/41/64/18/966416418.db2.gz OETYWIZDFRCAJH-WMZJFQQLSA-N 0 0 420.874 3.929 50 30 HHEARN Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)NCc1ccccc1NC2=NC(C)(C)C ZINC000065266024 967421092 /nfs/dbraw/zinc/42/10/92/967421092.db2.gz IJTPAJSUXICMPC-VWLOTQADSA-N 0 0 420.557 3.757 50 30 HHEARN COc1ccccc1/C=C(\C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 ZINC000096481877 969044903 /nfs/dbraw/zinc/04/49/03/969044903.db2.gz FBJZXMPUYXKLDA-FIYNTEMGSA-N 0 0 406.482 3.833 50 30 HHEARN COc1cc(Br)c(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000096920171 969055121 /nfs/dbraw/zinc/05/51/21/969055121.db2.gz OPCUGUBSPMPFMA-HYXAFXHYSA-N 0 0 418.243 3.693 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2F)cc1 ZINC000102787677 969198904 /nfs/dbraw/zinc/19/89/04/969198904.db2.gz IUYQUSWDYCPJOF-OQKWZONESA-N 0 0 409.870 3.544 50 30 HHEARN C/C(=C/C(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F ZINC000170689942 970493785 /nfs/dbraw/zinc/49/37/85/970493785.db2.gz IHMDHLNDNUOASR-JUYBUCDPSA-N 0 0 423.419 3.563 50 30 HHEARN CN=c1scc(-c2ccc(Br)s2)n1/N=C1/C(=O)Nc2ccccc21 ZINC000254371758 970570639 /nfs/dbraw/zinc/57/06/39/970570639.db2.gz ZJEWYBIEPSZUJW-UHFFFAOYSA-N 0 0 419.329 3.776 50 30 HHEARN Cc1ccc(C(=O)N2C[C@@H](C)SC2=Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000254530648 970574171 /nfs/dbraw/zinc/57/41/71/970574171.db2.gz HJQTXUBTDCYCDX-OAHLLOKOSA-N 0 0 417.556 3.511 50 30 HHEARN Cc1c(N=Cc2cc([N+](=O)[O-])ccc2OC(F)F)c(=O)n(-c2ccccc2)n1C ZINC000254573564 970575458 /nfs/dbraw/zinc/57/54/58/970575458.db2.gz UJCLWAOGZDYZPQ-UHFFFAOYSA-N 0 0 402.357 3.745 50 30 HHEARN COCCN=c1scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2 ZINC000254750856 970577898 /nfs/dbraw/zinc/57/78/98/970577898.db2.gz GJOLFQZOFMPASC-UHFFFAOYSA-N 0 0 413.474 3.556 50 30 HHEARN C=CCn1c(-c2ccco2)csc1=Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000254748693 970578212 /nfs/dbraw/zinc/57/82/12/970578212.db2.gz DWDASVGHBYBDOC-UHFFFAOYSA-N 0 0 403.529 3.787 50 30 HHEARN COc1cc(C=NOCc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OC(F)F ZINC000254759567 970579199 /nfs/dbraw/zinc/57/91/99/970579199.db2.gz OHDSYKDEVMJARP-UHFFFAOYSA-N 0 0 410.329 3.622 50 30 HHEARN CN(C)S(=O)(=O)c1cccc(NC(=S)NN=Cc2ccc(C(C)(C)C)cc2)c1 ZINC000254791658 970579264 /nfs/dbraw/zinc/57/92/64/970579264.db2.gz MBBAVEKOOTZEEG-UHFFFAOYSA-N 0 0 418.588 3.555 50 30 HHEARN CC(C)CC(=O)N1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000012655735 132365869 /nfs/dbraw/zinc/36/58/69/132365869.db2.gz VQGFJJVRWIDXJX-UHFFFAOYSA-N 0 0 415.541 3.933 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000017092979 518160710 /nfs/dbraw/zinc/16/07/10/518160710.db2.gz GUCVVXLQCXVZEN-RDJZCZTQSA-N 0 0 422.437 3.616 50 30 HHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(F)cc1 ZINC000015162810 518463980 /nfs/dbraw/zinc/46/39/80/518463980.db2.gz BMQRKVPGVDAKOR-IMQYADFFSA-N 0 0 418.881 3.793 50 30 HHEARN C/N=C1\S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1C ZINC000022147464 518573453 /nfs/dbraw/zinc/57/34/53/518573453.db2.gz WNZNMKGQSBGLSV-FFXWWKDOSA-N 0 0 404.495 3.812 50 30 HHEARN C=C(C)Cn1c2sc3c(c2c(=O)n([C@H]2CCOC(C)(C)C2)c1=O)CC(C)(C)OC3 ZINC000012389674 518641000 /nfs/dbraw/zinc/64/10/00/518641000.db2.gz CECXQOFLZFAMQW-AWEZNQCLSA-N 0 0 418.559 3.782 50 30 HHEARN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000000664591 518837020 /nfs/dbraw/zinc/83/70/20/518837020.db2.gz YTLCOMUQAMYUFF-WOJGMQOQSA-N 0 0 406.511 3.985 50 30 HHEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1 ZINC000024099097 518853484 /nfs/dbraw/zinc/85/34/84/518853484.db2.gz PPCRIEKOSQTJSE-ZHRRBRCNSA-N 0 0 423.513 3.693 50 30 HHEARN C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1ccco1)CC2 ZINC000037604693 518895985 /nfs/dbraw/zinc/89/59/85/518895985.db2.gz ZHFVERQMAFNHQK-DEOSSOPVSA-N 0 0 416.477 3.749 50 30 HHEARN C=CCOc1ccc(CN(C)C(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1 ZINC000023527234 519029366 /nfs/dbraw/zinc/02/93/66/519029366.db2.gz XMSZEVGSFDHNHO-UHFFFAOYSA-N 0 0 403.482 3.895 50 30 HHEARN C=CCOc1ccc(CN(C)Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)cc1 ZINC000027576554 519031147 /nfs/dbraw/zinc/03/11/47/519031147.db2.gz YJNKILGLFFPSGK-UHFFFAOYSA-N 0 0 422.554 3.973 50 30 HHEARN C=CCOc1ccc(CN(C)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 ZINC000033033994 519031207 /nfs/dbraw/zinc/03/12/07/519031207.db2.gz SWKQNNZUIAMNHZ-VWLOTQADSA-N 0 0 419.525 3.597 50 30 HHEARN C=CCOc1ccc(CN(C)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1 ZINC000033033997 519032764 /nfs/dbraw/zinc/03/27/64/519032764.db2.gz SWKQNNZUIAMNHZ-RUZDIDTESA-N 0 0 419.525 3.597 50 30 HHEARN C=CCc1cccc2cc(C(=O)NC3=C(C)N(C)[C@@H](c4ccccc4)C3=O)c(=O)oc21 ZINC000101333035 519142983 /nfs/dbraw/zinc/14/29/83/519142983.db2.gz LUSDXOQYTNQOIL-NRFANRHFSA-N 0 0 414.461 3.739 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)n[nH]c1=S ZINC000024745431 519193855 /nfs/dbraw/zinc/19/38/55/519193855.db2.gz OQVIOFSOGVJEEL-UHFFFAOYSA-N 0 0 421.935 3.845 50 30 HHEARN C=CCn1c2ccc(NS(=O)(=O)c3ccc(OCCC)cc3)cc2sc1=O ZINC000046017754 519262721 /nfs/dbraw/zinc/26/27/21/519262721.db2.gz GKEVUSBKXJKIGV-UHFFFAOYSA-N 0 0 404.513 3.839 50 30 HHEARN CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1 ZINC000009357318 519352942 /nfs/dbraw/zinc/35/29/42/519352942.db2.gz ZUHNDWRTFJHDFZ-XDJHFCHBSA-N 0 0 417.292 3.532 50 30 HHEARN CC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1F ZINC000023223462 519377615 /nfs/dbraw/zinc/37/76/15/519377615.db2.gz ORVOCTIEGRIPKQ-UHFFFAOYSA-N 0 0 402.397 3.612 50 30 HHEARN CC(=O)Nc1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1 ZINC000016890487 519729358 /nfs/dbraw/zinc/72/93/58/519729358.db2.gz PCQUYRZCJFLRFW-GOSISDBHSA-N 0 0 402.450 3.834 50 30 HHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101284744 520039612 /nfs/dbraw/zinc/03/96/12/520039612.db2.gz BFAHQNMWYZPRLT-SFHVURJKSA-N 0 0 414.466 3.774 50 30 HHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O ZINC000096019845 520050294 /nfs/dbraw/zinc/05/02/94/520050294.db2.gz OHOZJINRNFWLKK-UHFFFAOYSA-N 0 0 423.561 3.971 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000020561172 520210839 /nfs/dbraw/zinc/21/08/39/520210839.db2.gz CNGYIJUOEZJSSY-QMIHWGKISA-N 0 0 411.498 3.561 50 30 HHEARN CCN(CC)C(=O)CCCC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 ZINC000058245703 520459231 /nfs/dbraw/zinc/45/92/31/520459231.db2.gz DBBGXRXSPDTNDR-UHFFFAOYSA-N 0 0 420.509 3.850 50 30 HHEARN CCOc1cc(/C=C2\CCOc3c(C)cccc3C2=O)ccc1OCC(=O)N(C)C ZINC000029217832 520629589 /nfs/dbraw/zinc/62/95/89/520629589.db2.gz XECLRSSLJYNCEL-QGOAFFKASA-N 0 0 409.482 3.910 50 30 HHEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1)O[C@@H](C)C2 ZINC000007712991 520790400 /nfs/dbraw/zinc/79/04/00/520790400.db2.gz LWJVBTAUKRGTNX-KXKDPZRNSA-N 0 0 409.482 3.772 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1 ZINC000027988029 520881506 /nfs/dbraw/zinc/88/15/06/520881506.db2.gz GHVVGAMKYQDZSM-FQEVSTJZSA-N 0 0 420.421 3.870 50 30 HHEARN CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1 ZINC000008187018 521363721 /nfs/dbraw/zinc/36/37/21/521363721.db2.gz WWGWBXBRCKQOQX-MRXNPFEDSA-N 0 0 407.514 3.963 50 30 HHEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(NC(=O)C(C)C)cc1)N(C)CC3)OCO2 ZINC000049543376 521886219 /nfs/dbraw/zinc/88/62/19/521886219.db2.gz RYZKATOJVKJQCK-UHFFFAOYSA-N 0 0 422.481 3.730 50 30 biogenic HHEARN COc1cc(/C=C2/Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)cc(OC)c1OC ZINC000037857387 521951436 /nfs/dbraw/zinc/95/14/36/521951436.db2.gz AFTHERKINSIEDA-VCHYOVAHSA-N 0 0 411.454 3.630 50 30 HHEARN CN(C)c1ccc(N2CC(=O)C(c3nc(-c4ccc(F)c(F)c4)cs3)=C2N)cc1 ZINC000034769813 522220234 /nfs/dbraw/zinc/22/02/34/522220234.db2.gz HZTMQUAPGMNTCA-UHFFFAOYSA-N 0 0 412.465 3.871 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102860528 522244928 /nfs/dbraw/zinc/24/49/28/522244928.db2.gz RXFNNDSPOPYTLD-JBCNATCCSA-N 0 0 402.450 3.968 50 30 HHEARN COC(=O)c1ccccc1NC=C(C(=O)c1ccc(OC)cc1)C(=O)C(F)(F)F ZINC000100862401 522267407 /nfs/dbraw/zinc/26/74/07/522267407.db2.gz UKPWYBOZAVSZKK-PTNGSMBKSA-N 0 0 407.344 3.792 50 30 HHEARN CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N(CCC#N)c1ccccc1 ZINC000009388336 522516702 /nfs/dbraw/zinc/51/67/02/522516702.db2.gz LEYZQLFXMRYWFO-UHFFFAOYSA-N 0 0 418.419 3.523 50 30 HHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccccc2O)C1=O ZINC000036257594 522895858 /nfs/dbraw/zinc/89/58/58/522895858.db2.gz VWQQPUQJRZSYTK-LICLKQGHSA-N 0 0 413.451 3.563 50 30 HHEARN CCc1sc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1C ZINC000032914496 523070620 /nfs/dbraw/zinc/07/06/20/523070620.db2.gz SPRYKFLTZVVPKK-UHFFFAOYSA-N 0 0 411.506 3.760 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102879428 523376596 /nfs/dbraw/zinc/37/65/96/523376596.db2.gz BLNSJFQATRYDIB-ZTIZWFJRSA-N 0 0 407.466 3.604 50 30 HHEARN COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1 ZINC000009019751 523462376 /nfs/dbraw/zinc/46/23/76/523462376.db2.gz HJTAGJLHFKEKFC-AQHIEDMUSA-N 0 0 423.498 3.750 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc1 ZINC000032972735 523546607 /nfs/dbraw/zinc/54/66/07/523546607.db2.gz REFMCOOZOVLBSA-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1F ZINC000026459001 523566722 /nfs/dbraw/zinc/56/67/22/523566722.db2.gz YPEIXUCWELMPGI-HXUWFJFHSA-N 0 0 423.396 3.911 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 ZINC000040134693 523785948 /nfs/dbraw/zinc/78/59/48/523785948.db2.gz HQKXFJNFULYEER-FLFQWRMESA-N 0 0 407.495 3.905 50 30 HHEARN COCCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N\c1ccccc1 ZINC000018144663 523807026 /nfs/dbraw/zinc/80/70/26/523807026.db2.gz UENRRRQRFSOOAC-ZABCRHKISA-N 0 0 411.527 3.910 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)cc1 ZINC000035481082 523961424 /nfs/dbraw/zinc/96/14/24/523961424.db2.gz RRZHTKVVMPIRKF-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccn1 ZINC000019770354 523969558 /nfs/dbraw/zinc/96/95/58/523969558.db2.gz GKQUJKLEIAAPMA-KOSHJBKYSA-N 0 0 418.493 3.633 50 30 HHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 ZINC000033655177 524008119 /nfs/dbraw/zinc/00/81/19/524008119.db2.gz AVIXOVHIYMFHQP-FIXGWNCBSA-N 0 0 417.527 3.703 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cc(=O)c2ccccc2o1 ZINC000018066152 524034309 /nfs/dbraw/zinc/03/43/09/524034309.db2.gz OGYWSLZATIOSBA-UUYOSTAYSA-N 0 0 403.434 3.830 50 30 HHEARN Cc1cc(C)cc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCO3)c1 ZINC000035481057 524360629 /nfs/dbraw/zinc/36/06/29/524360629.db2.gz QDFIBNIXGOOZLG-UHFFFAOYSA-N 0 0 402.454 3.825 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCc1c(C)nn(C)c1C ZINC000032972590 524531004 /nfs/dbraw/zinc/53/10/04/524531004.db2.gz WFDGSZLZGYREQA-UHFFFAOYSA-N 0 0 409.465 3.583 50 30 HHEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000102718832 524531572 /nfs/dbraw/zinc/53/15/72/524531572.db2.gz HDBULFIFFWXRRK-LFVOPCPISA-N 0 0 420.446 3.807 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973643 524532206 /nfs/dbraw/zinc/53/22/06/524532206.db2.gz TWLMXEKYVVZPMM-UHFFFAOYSA-N 0 0 423.492 3.625 50 30 HHEARN C[C@@H]1CN(CC(=O)[C@@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@@H](C)O1 ZINC000024097338 524935769 /nfs/dbraw/zinc/93/57/69/524935769.db2.gz HTNQLVXWLUWOLH-OPXKWTENSA-N 0 0 413.587 3.896 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102929149 525383582 /nfs/dbraw/zinc/38/35/82/525383582.db2.gz SHNZOXFDYNBDTM-MRJHHRETSA-N 0 0 400.434 3.712 50 30 HHEARN Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(-n2cnnc2)c1 ZINC000032646674 525398713 /nfs/dbraw/zinc/39/87/13/525398713.db2.gz SEGVETONNXZUBG-CQSZACIVSA-N 0 0 407.499 3.651 50 30 HHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4cccs4)CC(=O)C32)cc1O ZINC000020738730 525430624 /nfs/dbraw/zinc/43/06/24/525430624.db2.gz DEBBXMOXKCVJNZ-ADLMAVQZSA-N 0 0 410.455 3.825 50 30 HHEARN C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000039461960 526018302 /nfs/dbraw/zinc/01/83/02/526018302.db2.gz KLLZDDNCLSOITH-KELUXRKGSA-N 0 0 421.526 3.729 50 30 HHEARN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000014991905 526102009 /nfs/dbraw/zinc/10/20/09/526102009.db2.gz SIVBDZTXSKGNCA-RTWAWAEBSA-N 0 0 421.566 3.814 50 30 HHEARN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C2CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102666040 526430589 /nfs/dbraw/zinc/43/05/89/526430589.db2.gz WHNVCGGPGNULAM-YPAWHYETSA-N 0 0 410.433 3.975 50 30 HHEARN N#CCCn1c2ccccc2nc1S[C@H](C(=O)N1CCOCC1)c1ccccc1 ZINC000012628121 526466925 /nfs/dbraw/zinc/46/69/25/526466925.db2.gz ABYIYWPDUDSZKS-FQEVSTJZSA-N 0 0 406.511 3.642 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000035840365 526503501 /nfs/dbraw/zinc/50/35/01/526503501.db2.gz XNGOCAXWCZNQQO-ANNHOSHMSA-N 0 0 419.484 3.933 50 30 HHEARN N#C[C@H](c1ccccc1)N1CCN(c2ncnc3ccc(Br)cc32)CC1 ZINC000095455185 526510812 /nfs/dbraw/zinc/51/08/12/526510812.db2.gz SITQHQNPYLRNDX-LJQANCHMSA-N 0 0 408.303 3.779 50 30 HHEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000009661869 527117261 /nfs/dbraw/zinc/11/72/61/527117261.db2.gz QLQOJVXDYAXUMN-IBGZPJMESA-N 0 0 420.428 3.864 50 30 HHEARN Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000001429458 527315194 /nfs/dbraw/zinc/31/51/94/527315194.db2.gz RDWDJLQLXRMWLU-LBPRGKRZSA-N 0 0 401.492 3.823 50 30 HHEARN O=C(N/C(=N/c1cccc(Cl)c1)NCc1ccncc1)c1ccc2c(c1)OCO2 ZINC000021152671 527434088 /nfs/dbraw/zinc/43/40/88/527434088.db2.gz UTXJZIOHVOUREM-UHFFFAOYSA-N 0 0 408.845 3.671 50 30 HHEARN O=C(/C=C/c1ccc(Cl)s1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000021958483 527609100 /nfs/dbraw/zinc/60/91/00/527609100.db2.gz XSFOZALVHOFMSN-KVEVGEHQSA-N 0 0 411.932 3.755 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000000626419 557022769 /nfs/dbraw/zinc/02/27/69/557022769.db2.gz QXRVWQFDFHBSRE-SBUREZEXSA-N 0 0 419.477 3.935 50 30 HHEARN Cc1c(/N=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000000940853 557121363 /nfs/dbraw/zinc/12/13/63/557121363.db2.gz BITNCWXIERBHDL-HZHRSRAPSA-N 0 0 401.426 3.934 50 30 HHEARN COc1cc(/C=N/n2cnnc2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001061635 557164375 /nfs/dbraw/zinc/16/43/75/557164375.db2.gz JCQZHRUQSLGMQJ-LIMNOBDPSA-N 0 0 407.308 3.888 50 30 HHEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000001124070 557193716 /nfs/dbraw/zinc/19/37/16/557193716.db2.gz URRVFGBZEUAHED-QFIPXVFZSA-N 0 0 419.481 3.705 50 30 HHEARN CCOC(=O)COc1ccc2ccccc2c1/C=N/n1c(C)nc2ccccc2c1=O ZINC000001149392 557210102 /nfs/dbraw/zinc/21/01/02/557210102.db2.gz MMQNEKGRRNAINH-AFUMVMLFSA-N 0 0 415.449 3.682 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 ZINC000002064246 557305313 /nfs/dbraw/zinc/30/53/13/557305313.db2.gz QPSLBEHWAYDYRU-HSZRJFAPSA-N 0 0 419.477 3.982 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000002755713 557380128 /nfs/dbraw/zinc/38/01/28/557380128.db2.gz YUDUYEWSDBMQAQ-SFHVURJKSA-N 0 0 409.404 3.863 50 30 HHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1 ZINC000002775731 557385218 /nfs/dbraw/zinc/38/52/18/557385218.db2.gz FNYBYZZOKIJZKD-FQEVSTJZSA-N 0 0 405.441 3.903 50 30 HHEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O ZINC000002869509 557414429 /nfs/dbraw/zinc/41/44/29/557414429.db2.gz SJTJDZQQJZJUIE-FQEVSTJZSA-N 0 0 410.436 3.542 50 30 HHEARN CCOc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004170826 557523865 /nfs/dbraw/zinc/52/38/65/557523865.db2.gz ROHHVYAUVWCJSQ-AVRDEDQJSA-N 0 0 411.498 3.775 50 30 HHEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2 ZINC000004178784 557525391 /nfs/dbraw/zinc/52/53/91/557525391.db2.gz DKQUQNCVQISLJA-LJQANCHMSA-N 0 0 402.457 3.735 50 30 HHEARN FC(F)(F)c1ccccc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004478049 557557963 /nfs/dbraw/zinc/55/79/63/557557963.db2.gz RBNHNHLKCBPGNR-YDZHTSKRSA-N 0 0 405.428 3.537 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000004554749 557566771 /nfs/dbraw/zinc/56/67/71/557566771.db2.gz JYOJVSALGXIVCI-DJGBTNNQSA-N 0 0 412.283 3.842 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(OCC)c1 ZINC000004678832 557580124 /nfs/dbraw/zinc/58/01/24/557580124.db2.gz SDFHPFNROHEWQB-FQEVSTJZSA-N 0 0 405.450 3.922 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)cc1 ZINC000004766212 557596216 /nfs/dbraw/zinc/59/62/16/557596216.db2.gz UIAZTPBQJGAPJM-DCPHZVHLSA-N 0 0 411.498 3.560 50 30 HHEARN O=C(N=C1NN(c2ccccc2)C(=O)C1=C1CCCCCN1)c1ccccc1Cl ZINC000004815028 557601261 /nfs/dbraw/zinc/60/12/61/557601261.db2.gz JPSHNPFILCLBFZ-HNENSFHCSA-N 0 0 408.889 3.848 50 30 HHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC ZINC000004987347 557621432 /nfs/dbraw/zinc/62/14/32/557621432.db2.gz LEELOHNCMSMVFA-RDJZCZTQSA-N 0 0 407.466 3.717 50 30 HHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)nc1 ZINC000005094473 557635146 /nfs/dbraw/zinc/63/51/46/557635146.db2.gz PGLPBAQPWCPXMP-QFIPXVFZSA-N 0 0 417.465 3.725 50 30 HHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000005118797 557637184 /nfs/dbraw/zinc/63/71/84/557637184.db2.gz RLNDBDMYFKDUIM-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)S2)cc1 ZINC000005530789 557660076 /nfs/dbraw/zinc/66/00/76/557660076.db2.gz VUJBXUPTGLYKKX-XSFVSMFZSA-N 0 0 409.511 3.732 50 30 HHEARN COc1ccc(C2N=NC(=S)N2N=Cc2c(C)nn(-c3ccccc3)c2C)cc1 ZINC000005611803 557665113 /nfs/dbraw/zinc/66/51/13/557665113.db2.gz QSAWSDZHSJVGOO-LPYMAVHISA-N 0 0 404.499 3.927 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)o3)sc2C1 ZINC000005881020 557678977 /nfs/dbraw/zinc/67/89/77/557678977.db2.gz JEPWUTQDTSMBLU-LLVKDONJSA-N 0 0 411.512 3.920 50 30 HHEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000006061718 557685514 /nfs/dbraw/zinc/68/55/14/557685514.db2.gz UHYZWTVVDKDOBH-DJKKODMXSA-N 0 0 407.268 3.930 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2F)cc1OC ZINC000006820362 557725182 /nfs/dbraw/zinc/72/51/82/557725182.db2.gz TWJJRTIQLIZXQG-BBRMVZONSA-N 0 0 413.420 3.986 50 30 HHEARN N#Cc1c(CN(CCn2cccn2)Cc2cn3ccccc3c2C#N)cn2ccccc12 ZINC000071921862 557782344 /nfs/dbraw/zinc/78/23/44/557782344.db2.gz MCTJTLWSYQYLIQ-UHFFFAOYSA-N 0 0 419.492 3.834 50 30 HHEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O ZINC000003015824 557783623 /nfs/dbraw/zinc/78/36/23/557783623.db2.gz PPSGTGXNCUMGGB-UHFFFAOYSA-N 0 0 409.534 3.717 50 30 HHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2cccc(Br)c2)cc1 ZINC000008566184 557795129 /nfs/dbraw/zinc/79/51/29/557795129.db2.gz YHJCVNLDTZDQRV-QGZVFWFLSA-N 0 0 402.244 3.947 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008996467 557818095 /nfs/dbraw/zinc/81/80/95/557818095.db2.gz IPHWQMQODWDSCF-IBGZPJMESA-N 0 0 423.494 3.622 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OC ZINC000009271656 557834155 /nfs/dbraw/zinc/83/41/55/557834155.db2.gz LIFOSJNDXZHHAX-GOSISDBHSA-N 0 0 422.462 3.943 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009430276 557843151 /nfs/dbraw/zinc/84/31/51/557843151.db2.gz QJIUIIHOJHPTEO-KSSFIOAISA-N 0 0 424.884 3.824 50 30 HHEARN COc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000019773321 558280555 /nfs/dbraw/zinc/28/05/55/558280555.db2.gz DENBUVCOXKNEHV-OEAKJJBVSA-N 0 0 403.910 3.518 50 30 HHEARN O=C1Nc2ccccc2C12C1=C(NC3=C2C(=O)c2ccccc23)c2ccccc2C1=O ZINC000019794660 558283902 /nfs/dbraw/zinc/28/39/02/558283902.db2.gz BCDMCDCXHQCOEN-UHFFFAOYSA-N 0 0 402.409 3.695 50 30 HHEARN COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC ZINC000020421262 558361841 /nfs/dbraw/zinc/36/18/41/558361841.db2.gz LBPQIXCPSBVRDA-XOBNHNQQSA-N 0 0 409.482 3.703 50 30 HHEARN COc1ccc(C(=O)/C=C/c2cn(CN3CCOCC3)c3ccccc23)cc1OC ZINC000020517498 558383047 /nfs/dbraw/zinc/38/30/47/558383047.db2.gz RVOCPZKJAPKNGE-VQHVLOKHSA-N 0 0 406.482 3.844 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2 ZINC000012385053 558393935 /nfs/dbraw/zinc/39/39/35/558393935.db2.gz PTSGEBKUSHICCU-DRAMBROLSA-N 0 0 406.438 3.646 50 30 HHEARN C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000010807488 558458825 /nfs/dbraw/zinc/45/88/25/558458825.db2.gz TUOBAPZUUKUGFO-LBPRGKRZSA-N 0 0 422.422 3.774 50 30 HHEARN N#CCc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 ZINC000012791916 558466273 /nfs/dbraw/zinc/46/62/73/558466273.db2.gz ZHFSLYJLHQFNQK-GOSISDBHSA-N 0 0 417.490 3.631 50 30 HHEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@@H]1CCCN21 ZINC000013015613 558504009 /nfs/dbraw/zinc/50/40/09/558504009.db2.gz LXPQBBJQZGVRJT-SQJMNOBHSA-N 0 0 422.492 3.816 50 30 HHEARN C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CC[C@@H](C)C3 ZINC000010865375 558515088 /nfs/dbraw/zinc/51/50/88/558515088.db2.gz MFMYBLSKAZGPER-CYBMUJFWSA-N 0 0 415.584 3.539 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 ZINC000013127228 558519022 /nfs/dbraw/zinc/51/90/22/558519022.db2.gz AHAGIGOUHRWDSM-OAQYLSRUSA-N 0 0 424.497 3.875 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000004496278 558615002 /nfs/dbraw/zinc/61/50/02/558615002.db2.gz SLZWRCVGBGSREO-GFCCVEGCSA-N 0 0 406.504 3.686 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2C1 ZINC000004496279 558615009 /nfs/dbraw/zinc/61/50/09/558615009.db2.gz SLZWRCVGBGSREO-LBPRGKRZSA-N 0 0 406.504 3.686 50 30 HHEARN CCCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CCC)n2c(CC)nnc2S1 ZINC000004518271 558642039 /nfs/dbraw/zinc/64/20/39/558642039.db2.gz SBXWRWSRZKGAGK-UHFFFAOYSA-N 0 0 414.531 3.958 50 30 HHEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000014606337 558662034 /nfs/dbraw/zinc/66/20/34/558662034.db2.gz XXXGWTPWDRGIQC-HSZRJFAPSA-N 0 0 423.513 3.659 50 30 HHEARN CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cn2ccccc2c1C#N ZINC000014852321 558674800 /nfs/dbraw/zinc/67/48/00/558674800.db2.gz QCAXXGLUJMVYFU-FQEVSTJZSA-N 0 0 409.873 3.962 50 30 HHEARN COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccc(C)cc2)CC1 ZINC000015906836 558761739 /nfs/dbraw/zinc/76/17/39/558761739.db2.gz RKZJFUXKNHEQMN-HYARGMPZSA-N 0 0 402.336 3.918 50 30 HHEARN Cc1nc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)o2)cs1 ZINC000011104685 558798455 /nfs/dbraw/zinc/79/84/55/558798455.db2.gz YDFWANFGAHXYAT-UHFFFAOYSA-N 0 0 417.541 3.578 50 30 HHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016737202 558802769 /nfs/dbraw/zinc/80/27/69/558802769.db2.gz WQNNKTSXNRYAKO-HXUWFJFHSA-N 0 0 413.445 3.575 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(C)cc2)cc1 ZINC000016741402 558803491 /nfs/dbraw/zinc/80/34/91/558803491.db2.gz ZEYDSWRFCNKLGU-NRFANRHFSA-N 0 0 407.466 3.521 50 30 HHEARN CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccccc1-2 ZINC000032997263 558808493 /nfs/dbraw/zinc/80/84/93/558808493.db2.gz FILUIYDKLXQTRG-FQEVSTJZSA-N 0 0 403.467 3.966 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000017092972 558821410 /nfs/dbraw/zinc/82/14/10/558821410.db2.gz UWCXIADOTLPVGD-RDJZCZTQSA-N 0 0 422.437 3.616 50 30 HHEARN COc1ccc(C(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000017093592 558822116 /nfs/dbraw/zinc/82/21/16/558822116.db2.gz ZMFFABGOPDIWPF-JLPGSUDCSA-N 0 0 423.494 3.650 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1 ZINC000017179796 558825010 /nfs/dbraw/zinc/82/50/10/558825010.db2.gz AOMMKZXXKYMKTP-LJQANCHMSA-N 0 0 407.495 3.922 50 30 HHEARN CCOc1ccc2nc(NC(N)=NC(=S)Nc3cccc(OC)c3)nc(C)c2c1 ZINC000017194874 558825421 /nfs/dbraw/zinc/82/54/21/558825421.db2.gz ZVQFHESFSLLHPK-UHFFFAOYSA-N 0 0 410.503 3.690 50 30 HHEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(Br)c1O ZINC000013914730 558832598 /nfs/dbraw/zinc/83/25/98/558832598.db2.gz MPVKAASEEMBGER-INIZCTEOSA-N 0 0 417.259 3.674 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000018222425 558834089 /nfs/dbraw/zinc/83/40/89/558834089.db2.gz DIDFJVQPFNEISS-ZSEKCTLFSA-N 0 0 408.408 3.981 50 30 HHEARN C=CCc1ccc(OCCn2c(C)c(/C=N/NC(N)=S)c3ccccc32)c(OC)c1 ZINC000004608260 558848131 /nfs/dbraw/zinc/84/81/31/558848131.db2.gz XKLTVNVDHWJNOP-MFKUBSTISA-N 0 0 422.554 3.933 50 30 HHEARN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)Nc2cccc(C#N)c2)C1=O ZINC000013732944 558860828 /nfs/dbraw/zinc/86/08/28/558860828.db2.gz VTSJQRLMWJWFHV-QFIPXVFZSA-N 0 0 409.449 3.520 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O ZINC000097954080 558865601 /nfs/dbraw/zinc/86/56/01/558865601.db2.gz UZYMUDYNPJCRRU-UHFFFAOYSA-N 0 0 409.534 3.717 50 30 HHEARN COc1cc(CN=Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)ccc1O ZINC000004690029 558899608 /nfs/dbraw/zinc/89/96/08/558899608.db2.gz KNRLQONKACUVGE-LSHDLFTRSA-N 0 0 412.812 3.744 50 30 HHEARN COC(=O)c1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019536160 558913750 /nfs/dbraw/zinc/91/37/50/558913750.db2.gz NGNQTQWXXVDCDN-OAQYLSRUSA-N 0 0 409.482 3.927 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C\c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000033247441 558916576 /nfs/dbraw/zinc/91/65/76/558916576.db2.gz QFISNHPCYJFVOI-CLFYSBASSA-N 0 0 411.483 3.791 50 30 HHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1ccc(C)c(F)c1)C2 ZINC000097941902 558947709 /nfs/dbraw/zinc/94/77/09/558947709.db2.gz YNDUEVNVEZKWBQ-HSZRJFAPSA-N 0 0 410.493 3.691 50 30 HHEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000021799766 558951680 /nfs/dbraw/zinc/95/16/80/558951680.db2.gz OTJRWEIGMZLYEA-JXMROGBWSA-N 0 0 420.419 3.957 50 30 HHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Nc1ccc(OC)cc1)C2 ZINC000097111103 558995272 /nfs/dbraw/zinc/99/52/72/558995272.db2.gz IKKSYPIGOFPPKE-HSZRJFAPSA-N 0 0 423.517 3.644 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2c[nH]c3ccccc32)CC1 ZINC000011263866 559017755 /nfs/dbraw/zinc/01/77/55/559017755.db2.gz JLKWFYDXAQXGIO-UHFFFAOYSA-N 0 0 402.498 3.684 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1 ZINC000095393466 559080905 /nfs/dbraw/zinc/08/09/05/559080905.db2.gz LOUAWXDRBRCSJV-NRFANRHFSA-N 0 0 419.456 3.999 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1 ZINC000096101687 559095450 /nfs/dbraw/zinc/09/54/50/559095450.db2.gz MDTGXLCIOSBXKS-NRFANRHFSA-N 0 0 417.465 3.560 50 30 HHEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000096203291 559101358 /nfs/dbraw/zinc/10/13/58/559101358.db2.gz MWYPHMPIOXTFQF-GHOSXJJBSA-N 0 0 409.467 3.606 50 30 HHEARN C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000102787762 559152864 /nfs/dbraw/zinc/15/28/64/559152864.db2.gz ZKQUCUHJKIFARU-BIDVBJRCSA-N 0 0 417.556 3.619 50 30 HHEARN O=C(Nc1n[nH]c(C(F)(F)F)n1)C1CCC(Cn2cnc3ccccc3c2=O)CC1 ZINC000095477026 559162885 /nfs/dbraw/zinc/16/28/85/559162885.db2.gz IGERRMFEHWOOLW-UHFFFAOYSA-N 0 0 420.395 3.628 50 30 HHEARN CC[C@@H](C)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100154778 559165881 /nfs/dbraw/zinc/16/58/81/559165881.db2.gz ABFNWNIQFVRSHT-OAHLLOKOSA-N 0 0 410.514 3.663 50 30 HHEARN Brc1cccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccco2)c1 ZINC000004869671 559193998 /nfs/dbraw/zinc/19/39/98/559193998.db2.gz FMALHTROFLWZKM-CAOOACKPSA-N 0 0 400.196 3.558 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)c(OC)c1 ZINC000100331853 559195421 /nfs/dbraw/zinc/19/54/21/559195421.db2.gz DMCNGYMAAZCMEA-MRJHHRETSA-N 0 0 416.433 3.725 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O ZINC000004943158 559214278 /nfs/dbraw/zinc/21/42/78/559214278.db2.gz LUBHWVWMVXKBKG-LJQANCHMSA-N 0 0 416.525 3.980 50 30 HHEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c3ccccc3[nH]c2c1=O ZINC000005106781 559245986 /nfs/dbraw/zinc/24/59/86/559245986.db2.gz GTKXFMRKYZOAMN-UHFFFAOYSA-N 0 0 418.522 3.781 50 30 HHEARN CCCCc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000011907286 559266817 /nfs/dbraw/zinc/26/68/17/559266817.db2.gz ZKVROMNCYNUIMO-MYLWSRITSA-N 0 0 408.589 3.677 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nccn1-c1cccc(F)c1 ZINC000005174790 559288561 /nfs/dbraw/zinc/28/85/61/559288561.db2.gz WFLGHEPIQUKIPM-UHFFFAOYSA-N 0 0 402.476 3.996 50 30 HHEARN N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCCCCC1 ZINC000005179130 559289254 /nfs/dbraw/zinc/28/92/54/559289254.db2.gz YZMWZFRKEGJSTJ-XNTDXEJSSA-N 0 0 414.512 3.921 50 30 HHEARN COc1ccc([C@@H]2c3c4nc(-c5ccncc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005345601 560569907 /nfs/dbraw/zinc/56/99/07/560569907.db2.gz DUJTXQPROKJDDW-IBGZPJMESA-N 0 0 413.437 3.582 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1C ZINC000002656792 560587277 /nfs/dbraw/zinc/58/72/77/560587277.db2.gz OKWIFWGTOWQSLH-UHFFFAOYSA-N 0 0 403.478 3.953 50 30 HHEARN C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(C)c1 ZINC000003381569 560593971 /nfs/dbraw/zinc/59/39/71/560593971.db2.gz WSZHBGGJILTLOD-UHFFFAOYSA-N 0 0 404.495 3.828 50 30 HHEARN COc1ccc2cc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)c(C)nc2c1 ZINC000014703046 560638021 /nfs/dbraw/zinc/63/80/21/560638021.db2.gz RIRTXYKZZDFCQY-UHFFFAOYSA-N 0 0 409.829 3.872 50 30 HHEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895767 560762191 /nfs/dbraw/zinc/76/21/91/560762191.db2.gz RSFBCEDIGLWNTP-QUUARBKMSA-N 0 0 423.519 3.916 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000018068861 560774572 /nfs/dbraw/zinc/77/45/72/560774572.db2.gz JLXARJZNFFGUJA-HLGQQVFSSA-N 0 0 415.446 3.535 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1cc(Br)ccc1O ZINC000018195611 560782343 /nfs/dbraw/zinc/78/23/43/560782343.db2.gz ZXDJJUAPSYFYGE-CYBMUJFWSA-N 0 0 404.264 3.784 50 30 HHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195862 560782414 /nfs/dbraw/zinc/78/24/14/560782414.db2.gz ZQBCYWPEUZOWSD-SFHVURJKSA-N 0 0 402.410 3.638 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000018200421 560782982 /nfs/dbraw/zinc/78/29/82/560782982.db2.gz RXZQCXSQLCTWGA-LJQANCHMSA-N 0 0 413.477 3.931 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1cccc(C)c1 ZINC000101389528 560794019 /nfs/dbraw/zinc/79/40/19/560794019.db2.gz XGLBYMRJBVZTRY-NRFANRHFSA-N 0 0 423.538 3.968 50 30 HHEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2cccc(O)c2)C1=O ZINC000101727961 560800023 /nfs/dbraw/zinc/80/00/23/560800023.db2.gz OPERPOXOCHMSOV-MHWRWJLKSA-N 0 0 412.423 3.844 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000102645460 560819753 /nfs/dbraw/zinc/81/97/53/560819753.db2.gz AONLDBRDFDGJTO-YDJIHCHBSA-N 0 0 406.388 3.982 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102704030 560820464 /nfs/dbraw/zinc/82/04/64/560820464.db2.gz HSLRJISQOJCZMY-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102706169 560820604 /nfs/dbraw/zinc/82/06/04/560820604.db2.gz NZYUKCNDPNPAED-WOOAAIBNSA-N 0 0 420.421 3.627 50 30 HHEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1 ZINC000102737360 560824505 /nfs/dbraw/zinc/82/45/05/560824505.db2.gz ICSLDXPQNHRTEK-WOOAAIBNSA-N 0 0 424.840 3.959 50 30 HHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102805545 560827145 /nfs/dbraw/zinc/82/71/45/560827145.db2.gz BAZKEVHFXZMCLD-YDJIHCHBSA-N 0 0 404.422 3.926 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102863044 560832330 /nfs/dbraw/zinc/83/23/30/560832330.db2.gz MWMWNDJSUZAYMO-JBCNATCCSA-N 0 0 401.466 3.704 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1 ZINC000102895852 560833339 /nfs/dbraw/zinc/83/33/39/560833339.db2.gz AISCKTBULANKAU-JBCNATCCSA-N 0 0 424.497 3.719 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102880106 560833768 /nfs/dbraw/zinc/83/37/68/560833768.db2.gz ZPOQONFBLSKBRG-GHNGSUTGSA-N 0 0 401.846 3.504 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1C ZINC000102929469 560834935 /nfs/dbraw/zinc/83/49/35/560834935.db2.gz QVXVGKTVMOSVBP-JBCNATCCSA-N 0 0 424.497 3.637 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)o1 ZINC000102933611 560835704 /nfs/dbraw/zinc/83/57/04/560835704.db2.gz IIKWRWJYZSVZQK-JBCNATCCSA-N 0 0 417.465 3.671 50 30 HHEARN N#Cc1c(COC(=O)c2ccccc2I)cn2ccccc12 ZINC000014858070 560875418 /nfs/dbraw/zinc/87/54/18/560875418.db2.gz BEJIUXJLUMOSMX-UHFFFAOYSA-N 0 0 402.191 3.773 50 30 HHEARN COc1cc(NC(=NC(=O)c2cccc(C)c2)NCc2ccncc2)cc(OC)c1 ZINC000045939725 568421685 /nfs/dbraw/zinc/42/16/85/568421685.db2.gz IEWIRIOOAPKQHZ-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)c1 ZINC000046126404 568428579 /nfs/dbraw/zinc/42/85/79/568428579.db2.gz VKMRWGTYVVGHRE-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2)cc(OC)c1OC ZINC000046127090 568428814 /nfs/dbraw/zinc/42/88/14/568428814.db2.gz PMFCAFXHJJFYMK-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2OC)c1 ZINC000046127897 568428953 /nfs/dbraw/zinc/42/89/53/568428953.db2.gz UYVRTVQQKNNIKX-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@H]2CCCO2)cc1 ZINC000046128980 568429123 /nfs/dbraw/zinc/42/91/23/568429123.db2.gz VVZXUCLEKKFUPJ-OAQYLSRUSA-N 0 0 410.518 3.528 50 30 HHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(Cl)ccc2OC)c1 ZINC000046129851 568429200 /nfs/dbraw/zinc/42/92/00/568429200.db2.gz DQSNKNHPEYENOY-QGZVFWFLSA-N 0 0 417.893 3.734 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2C)c1 ZINC000046130074 568429238 /nfs/dbraw/zinc/42/92/38/568429238.db2.gz FONXQKJSCAXLMI-SFHVURJKSA-N 0 0 411.502 3.698 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@@H]2CCCO2)c1 ZINC000046130818 568429287 /nfs/dbraw/zinc/42/92/87/568429287.db2.gz AXIFEYOKCFYVEF-NRFANRHFSA-N 0 0 422.529 3.893 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@H]2CCCO2)c1 ZINC000046130748 568429326 /nfs/dbraw/zinc/42/93/26/568429326.db2.gz LRCWRCXYZMQYGX-LJQANCHMSA-N 0 0 411.502 3.643 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@@H]1CCCO1 ZINC000046131099 568429393 /nfs/dbraw/zinc/42/93/93/568429393.db2.gz PNFVDPWAVBTXAK-SFHVURJKSA-N 0 0 411.502 3.643 50 30 HHEARN Cc1cc(Cl)ccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NC[C@H]1CCCO1 ZINC000046132848 568430332 /nfs/dbraw/zinc/43/03/32/568430332.db2.gz GPRYFIGRGQRZPC-MRXNPFEDSA-N 0 0 415.877 3.754 50 30 HHEARN Cc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1NC(=O)c1ccco1 ZINC000008185552 568493506 /nfs/dbraw/zinc/49/35/06/568493506.db2.gz RLBRQQODLWBIMF-INIZCTEOSA-N 0 0 423.469 3.728 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2ccc(F)cc2F)c1C#N ZINC000024962698 568500547 /nfs/dbraw/zinc/50/05/47/568500547.db2.gz YQIYITGGUDKNEI-UHFFFAOYSA-N 0 0 412.440 3.967 50 30 HHEARN CCOC(=O)c1sc(NCCCOC)nc1CSc1nc(C)cc(C)c1C#N ZINC000020606413 568635735 /nfs/dbraw/zinc/63/57/35/568635735.db2.gz NPODZSKURPCGKJ-UHFFFAOYSA-N 0 0 420.560 3.944 50 30 HHEARN CC[C@@H](C)NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 ZINC000014049080 568638601 /nfs/dbraw/zinc/63/86/01/568638601.db2.gz MVJCZJIVBSTSTG-CYBMUJFWSA-N 0 0 406.511 3.541 50 30 HHEARN N#Cc1ccc(C(F)(F)F)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1 ZINC000095971336 568671622 /nfs/dbraw/zinc/67/16/22/568671622.db2.gz FIQOIOORLNSZNZ-UHFFFAOYSA-N 0 0 422.838 3.991 50 30 HHEARN N#Cc1cccnc1OC1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1 ZINC000096119265 568698741 /nfs/dbraw/zinc/69/87/41/568698741.db2.gz AXVVXEBAAOUYGD-UHFFFAOYSA-N 0 0 411.461 3.868 50 30 HHEARN N#Cc1cccnc1OC1CCN(C(=O)CSc2nc3ccccc3s2)CC1 ZINC000096119258 568698764 /nfs/dbraw/zinc/69/87/64/568698764.db2.gz XCIQAGUNGHOLHD-UHFFFAOYSA-N 0 0 410.524 3.725 50 30 HHEARN Cc1ccc(-n2c(N)c(C#N)c(-c3ccc(Br)cc3)c(C#N)c2=O)cc1 ZINC000096136976 568702084 /nfs/dbraw/zinc/70/20/84/568702084.db2.gz CEPRZULGGMNDRU-UHFFFAOYSA-N 0 0 405.255 3.901 50 30 HHEARN C=CCn1c(=O)c2c(ncn2[C@H](C)c2ccccc2)n(-c2ccc(Cl)cc2)c1=O ZINC000096281326 568718708 /nfs/dbraw/zinc/71/87/08/568718708.db2.gz FXWMXXWCOMCJHP-OAHLLOKOSA-N 0 0 406.873 3.798 50 30 HHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418811 568719228 /nfs/dbraw/zinc/71/92/28/568719228.db2.gz AUDHJLKQOSAGRY-BQYQJAHWSA-N 0 0 408.458 3.880 50 30 HHEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)c1C#N ZINC000000983477 568760137 /nfs/dbraw/zinc/76/01/37/568760137.db2.gz ZUBUAITWMDFHMU-UHFFFAOYSA-N 0 0 419.890 3.579 50 30 HHEARN COC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C(OC)OC ZINC000001031793 568764040 /nfs/dbraw/zinc/76/40/40/568764040.db2.gz ZFMKXVGLPPVAFB-UHFFFAOYSA-N 0 0 420.874 3.660 50 30 HHEARN CCOc1ccc(CCNC(=O)CSc2nc(C)cc(C)c2C#N)cc1OCC ZINC000001079390 568767230 /nfs/dbraw/zinc/76/72/30/568767230.db2.gz NSSSBSCYISDOID-UHFFFAOYSA-N 0 0 413.543 3.819 50 30 HHEARN COC(=O)[C@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@H]1c1ccc(OC)cc1 ZINC000001080007 568767488 /nfs/dbraw/zinc/76/74/88/568767488.db2.gz JWSWEBNFSXSIMS-PGRDOPGGSA-N 0 0 411.454 3.554 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 ZINC000001091386 568769072 /nfs/dbraw/zinc/76/90/72/568769072.db2.gz ISEXWGDFCNCGGU-ZCOIRKDISA-N 0 0 418.452 3.698 50 30 HHEARN N#Cc1ccccc1OCc1ccc(C(=O)Nc2cccc(N3CCOC3=O)c2)o1 ZINC000052567192 568770333 /nfs/dbraw/zinc/77/03/33/568770333.db2.gz TXBXEWAMEJLPEW-UHFFFAOYSA-N 0 0 403.394 3.939 50 30 HHEARN Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000002626072 568789241 /nfs/dbraw/zinc/78/92/41/568789241.db2.gz XTZLCPCDVYQGKR-ZDUSSCGKSA-N 0 0 424.555 3.760 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1 ZINC000002638851 568792828 /nfs/dbraw/zinc/79/28/28/568792828.db2.gz YCKGKSJSIQPXFA-UHFFFAOYSA-N 0 0 409.490 3.969 50 30 HHEARN COC(=O)c1ccc(COc2ccc(/C=N/n3c(SC)nnc3C(F)F)cc2)o1 ZINC000002792406 568810078 /nfs/dbraw/zinc/81/00/78/568810078.db2.gz FYQFTJOHUIZMNX-ZVBGSRNCSA-N 0 0 422.413 3.778 50 30 HHEARN COc1ccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1[N+](=O)[O-] ZINC000002872764 568813770 /nfs/dbraw/zinc/81/37/70/568813770.db2.gz USMLTRRVUSFOMW-UHFFFAOYSA-N 0 0 403.416 3.663 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257357383 568818085 /nfs/dbraw/zinc/81/80/85/568818085.db2.gz NTEWNLYJODFHQS-YASWSGBMSA-N 0 0 402.531 3.628 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)CCC2 ZINC000034867515 568829552 /nfs/dbraw/zinc/82/95/52/568829552.db2.gz RYFXMHURSNVRPO-UHFFFAOYSA-N 0 0 400.935 3.523 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O ZINC000019137963 568852495 /nfs/dbraw/zinc/85/24/95/568852495.db2.gz ZNIPVWPGFPDHOK-NRFANRHFSA-N 0 0 416.433 3.887 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NC1CCCC1)CCCC3 ZINC000003562695 568862396 /nfs/dbraw/zinc/86/23/96/568862396.db2.gz XENFROFEMKKMLT-UHFFFAOYSA-N 0 0 403.573 3.674 50 30 HHEARN Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000003235741 568865549 /nfs/dbraw/zinc/86/55/49/568865549.db2.gz DWMARQNECRIQGT-UHFFFAOYSA-N 0 0 419.300 3.903 50 30 HHEARN Cn1c2ccccc2nc1[C@@H](C#N)c1cnn(-c2ccccc2)c(=O)c1Br ZINC000003268658 568870098 /nfs/dbraw/zinc/87/00/98/568870098.db2.gz SYALKOBYIRQAKT-AWEZNQCLSA-N 0 0 420.270 3.537 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCc1nc2ccccc2s1 ZINC000012619009 568872362 /nfs/dbraw/zinc/87/23/62/568872362.db2.gz PWBWZRRSWGASBC-UHFFFAOYSA-N 0 0 424.438 3.581 50 30 HHEARN CN(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000003323473 568880829 /nfs/dbraw/zinc/88/08/29/568880829.db2.gz KREMCJACGXPEOC-UHFFFAOYSA-N 0 0 417.440 3.840 50 30 HHEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 ZINC000003413507 568898613 /nfs/dbraw/zinc/89/86/13/568898613.db2.gz BQYGAHXIVCXCLN-UHFFFAOYSA-N 0 0 411.552 3.720 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(C3CC3)c2c1=O ZINC000003447235 568904668 /nfs/dbraw/zinc/90/46/68/568904668.db2.gz UJHWBADPVQQIQN-UHFFFAOYSA-N 0 0 402.501 3.549 50 30 HHEARN C[C@@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1)C1CC1 ZINC000003446668 568904711 /nfs/dbraw/zinc/90/47/11/568904711.db2.gz SNWGKIVNCKELFV-QFIPXVFZSA-N 0 0 410.543 3.802 50 30 HHEARN CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cccc(C#N)c1 ZINC000012734512 568923570 /nfs/dbraw/zinc/92/35/70/568923570.db2.gz QXCKHZUSARNRER-UHFFFAOYSA-N 0 0 405.479 3.630 50 30 HHEARN C#CCOc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 ZINC000058004051 568928191 /nfs/dbraw/zinc/92/81/91/568928191.db2.gz YNQQYINLKXQCHZ-UHFFFAOYSA-N 0 0 422.488 3.919 50 30 HHEARN C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(Br)c1 ZINC000006692915 568968647 /nfs/dbraw/zinc/96/86/47/568968647.db2.gz XDQYESFGNGJQNP-UHFFFAOYSA-N 0 0 409.353 3.900 50 30 HHEARN COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1OC ZINC000001429625 568939820 /nfs/dbraw/zinc/93/98/20/568939820.db2.gz HZIUUBCXQAFSCC-IEBWSBKVSA-N 0 0 420.509 3.897 50 30 HHEARN CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nc1C ZINC000012766969 568948894 /nfs/dbraw/zinc/94/88/94/568948894.db2.gz FOWNSEVDEDMFEL-AWEZNQCLSA-N 0 0 415.490 3.717 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004183088 568949503 /nfs/dbraw/zinc/94/95/03/568949503.db2.gz NGJQLNPVTUYWDI-LJQANCHMSA-N 0 0 419.930 3.734 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(Cl)c1 ZINC000014943973 568957579 /nfs/dbraw/zinc/95/75/79/568957579.db2.gz RMXZRUKMPOTRDY-SXGZJXTBSA-N 0 0 413.857 3.727 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cccc(Br)c3)sc2C1 ZINC000004275178 568958038 /nfs/dbraw/zinc/95/80/38/568958038.db2.gz QNHBEZKXLAMBDJ-UHFFFAOYSA-N 0 0 404.289 3.539 50 30 HHEARN COc1ccc2oc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c(C)c2c1 ZINC000007979733 568963575 /nfs/dbraw/zinc/96/35/75/568963575.db2.gz AMGGAOFXOGKYRS-UHFFFAOYSA-N 0 0 410.451 3.967 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSC(=S)N2CCCC2)c1C#N ZINC000007982095 568963842 /nfs/dbraw/zinc/96/38/42/568963842.db2.gz SWMFLPNKXCZBDF-UHFFFAOYSA-N 0 0 402.545 3.670 50 30 HHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000004704173 568963881 /nfs/dbraw/zinc/96/38/81/568963881.db2.gz DLEBNXDKJMMQTA-KRWDZBQOSA-N 0 0 401.825 3.831 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccncc1 ZINC000005047387 568964779 /nfs/dbraw/zinc/96/47/79/568964779.db2.gz VEOQJZIXDQDFLH-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 ZINC000005751725 568965777 /nfs/dbraw/zinc/96/57/77/568965777.db2.gz MWYDPVZCGSWVFH-CPNJWEJPSA-N 0 0 406.463 3.682 50 30 HHEARN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000006858809 568968907 /nfs/dbraw/zinc/96/89/07/568968907.db2.gz SJEVFYCYKVMOAV-DEDYPNTBSA-N 0 0 420.490 3.990 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccc(C)c1 ZINC000007990944 568976104 /nfs/dbraw/zinc/97/61/04/568976104.db2.gz HLRUMFYHLHJUPN-KRWDZBQOSA-N 0 0 409.511 3.917 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000008132289 568976711 /nfs/dbraw/zinc/97/67/11/568976711.db2.gz DMAVFVTVRQUYCE-MRXNPFEDSA-N 0 0 415.490 3.970 50 30 HHEARN CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1 ZINC000008187022 568980663 /nfs/dbraw/zinc/98/06/63/568980663.db2.gz WWGWBXBRCKQOQX-INIZCTEOSA-N 0 0 407.514 3.963 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000012811747 568985740 /nfs/dbraw/zinc/98/57/40/568985740.db2.gz WIXFJJKJWZZJTB-KRWDZBQOSA-N 0 0 402.454 3.767 50 30 HHEARN N#Cc1ccc(CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1 ZINC000012813841 568988162 /nfs/dbraw/zinc/98/81/62/568988162.db2.gz KHFOYXWIMYDWBE-UHFFFAOYSA-N 0 0 403.388 3.832 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2ncnc3ccccc32)c1C#N ZINC000008324531 568990949 /nfs/dbraw/zinc/99/09/49/568990949.db2.gz DCODQJJVXTYMOR-MRXNPFEDSA-N 0 0 421.526 3.830 50 30 HHEARN C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccc(Cl)cc1 ZINC000006071377 568992361 /nfs/dbraw/zinc/99/23/61/568992361.db2.gz HKSIFZNABBGFBC-UHFFFAOYSA-N 0 0 419.938 3.645 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@]1(Cc2ccc(F)c(OC)c2)CCC(=O)N1 ZINC000011872631 568992371 /nfs/dbraw/zinc/99/23/71/568992371.db2.gz CAWZKVVLYOTNSB-YJLYGGOZSA-N 0 0 414.521 3.928 50 30 HHEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCC)C1=O ZINC000012062800 568993060 /nfs/dbraw/zinc/99/30/60/568993060.db2.gz HSGUXWDROCEORT-VWLOTQADSA-N 0 0 414.461 3.825 50 30 HHEARN C=CCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccc(OCC(C)C)cc1 ZINC000012382354 568994625 /nfs/dbraw/zinc/99/46/25/568994625.db2.gz SEDJCNLZDREQCJ-JCMHNJIXSA-N 0 0 408.498 3.803 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@@H](C)c1cccc(Cl)c1 ZINC000012788031 568996213 /nfs/dbraw/zinc/99/62/13/568996213.db2.gz OIGDFOIBCUOZNC-WNSKOXEYSA-N 0 0 423.900 3.682 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)[C@H]3Cc4ccccc4S3)n2)n[nH]c1=S ZINC000012789199 568996507 /nfs/dbraw/zinc/99/65/07/568996507.db2.gz CZHYSSOECNMBEG-CQSZACIVSA-N 0 0 415.569 3.829 50 30 HHEARN N#Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000006085821 568997998 /nfs/dbraw/zinc/99/79/98/568997998.db2.gz JFLXBWIHMPJQPD-UHFFFAOYSA-N 0 0 403.891 3.639 50 30 HHEARN C=CCN(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000014254466 569002342 /nfs/dbraw/zinc/00/23/42/569002342.db2.gz FWKPSLJAOWDZKB-UHFFFAOYSA-N 0 0 411.483 3.677 50 30 HHEARN C=CCC1(CC=C)CCCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C ZINC000015076976 569004468 /nfs/dbraw/zinc/00/44/68/569004468.db2.gz NHXUWBDYOKPOFV-JOCHJYFZSA-N 0 0 409.574 3.589 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCC)c(=O)n3n2)cc1 ZINC000016736568 569005433 /nfs/dbraw/zinc/00/54/33/569005433.db2.gz JLHHTAANPZJNOH-HKWRFOASSA-N 0 0 419.506 3.719 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2c(C)cccc2C)CC1=O ZINC000016903079 569005500 /nfs/dbraw/zinc/00/55/00/569005500.db2.gz NVWOUTJNJBQBIU-VQTJNVASSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc(F)c(F)c2)c1 ZINC000016890328 569005508 /nfs/dbraw/zinc/00/55/08/569005508.db2.gz AHJKTLFXKYWCLF-UHFFFAOYSA-N 0 0 406.392 3.855 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1 ZINC000000720458 569006018 /nfs/dbraw/zinc/00/60/18/569006018.db2.gz GHIHAZNGOOLLCA-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CCCC3 ZINC000000719366 569006022 /nfs/dbraw/zinc/00/60/22/569006022.db2.gz LTUBNVQHVAKTGT-UHFFFAOYSA-N 0 0 417.600 3.873 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001142995 569006367 /nfs/dbraw/zinc/00/63/67/569006367.db2.gz DGJUOLDXUBXTLJ-UHFFFAOYSA-N 0 0 413.434 3.909 50 30 HHEARN C=CCn1c2nnc(Nc3ccc(OC)cc3)n2c2sc3c(c2c1=O)CCCC3 ZINC000001850160 569006810 /nfs/dbraw/zinc/00/68/10/569006810.db2.gz UBKYVILFDKCSDL-UHFFFAOYSA-N 0 0 407.499 3.923 50 30 HHEARN COc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O ZINC000001506165 569006819 /nfs/dbraw/zinc/00/68/19/569006819.db2.gz YAYKJOGCCHERND-NHDPSOOVSA-N 0 0 416.275 3.712 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cnccn1 ZINC000002376299 569007222 /nfs/dbraw/zinc/00/72/22/569007222.db2.gz FHVISDXJLNHFRN-UHFFFAOYSA-N 0 0 421.313 3.959 50 30 HHEARN CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCc1ccc(C#N)cc1 ZINC000006167926 569016140 /nfs/dbraw/zinc/01/61/40/569016140.db2.gz SSOBZRVOOITYEB-UHFFFAOYSA-N 0 0 400.529 3.648 50 30 HHEARN N#Cc1ccccc1NC(=O)c1cccn(Cc2ccc(Br)cc2)c1=O ZINC000015882889 569019226 /nfs/dbraw/zinc/01/92/26/569019226.db2.gz MEEATCYKNNQJPJ-UHFFFAOYSA-N 0 0 408.255 3.783 50 30 HHEARN CCCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC ZINC000006204696 569032923 /nfs/dbraw/zinc/03/29/23/569032923.db2.gz HSVGEYSNZMAVKH-UHFFFAOYSA-N 0 0 410.470 3.978 50 30 HHEARN O=C(/C=C/c1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012793582 569040361 /nfs/dbraw/zinc/04/03/61/569040361.db2.gz SATCQDJTIQPQBS-JLHYYAGUSA-N 0 0 407.491 3.757 50 30 HHEARN CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1 ZINC000006378319 569045620 /nfs/dbraw/zinc/04/56/20/569045620.db2.gz MWIFXNIRCRVRHD-KRWDZBQOSA-N 0 0 411.259 3.587 50 30 HHEARN CCOC(=O)c1cnn(-c2nnc(-c3ccccc3)c3ccccc32)c1/N=C/N(C)C ZINC000001746445 569051600 /nfs/dbraw/zinc/05/16/00/569051600.db2.gz TWEVJGHJRKOUTE-BUVRLJJBSA-N 0 0 414.469 3.881 50 30 HHEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(NS(C)(=O)=O)cc1)O[C@H](C)C2 ZINC000064307874 569052566 /nfs/dbraw/zinc/05/25/66/569052566.db2.gz ZCZYXDDORYQYGS-DNGMOHDESA-N 0 0 401.484 3.676 50 30 HHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)C1 ZINC000245257202 569055619 /nfs/dbraw/zinc/05/56/19/569055619.db2.gz WWWHUAIJESDEEB-UZLBHIALSA-N 0 0 406.511 3.905 50 30 HHEARN C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000089420152 569060091 /nfs/dbraw/zinc/06/00/91/569060091.db2.gz NZJOGVLSZGPPFH-QGZVFWFLSA-N 0 0 424.526 3.682 50 30 HHEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2)C1=O ZINC000006545313 569065012 /nfs/dbraw/zinc/06/50/12/569065012.db2.gz WKJHHAJNUAQRTE-DAFNUICNSA-N 0 0 416.506 3.933 50 30 HHEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000085396758 569071875 /nfs/dbraw/zinc/07/18/75/569071875.db2.gz LRZVVCRWHDNZPP-GOSISDBHSA-N 0 0 411.845 3.798 50 30 HHEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3)C2=O)c1 ZINC000006713671 569097609 /nfs/dbraw/zinc/09/76/09/569097609.db2.gz SUDIZQNIWXXLCI-DAFNUICNSA-N 0 0 416.506 3.933 50 30 HHEARN N#Cc1cccc(CN2c3ccc(Cl)cc3[C@]3(SCCN3C(=O)C3CC3)C2=O)c1 ZINC000036167422 569102988 /nfs/dbraw/zinc/10/29/88/569102988.db2.gz KKGKFONCNCLORZ-QFIPXVFZSA-N 0 0 423.925 3.897 50 30 HHEARN COCCn1c(C)cc(C(=O)C(=O)Nc2nnc(Cc3ccccc3F)s2)c1C ZINC000006800441 569126977 /nfs/dbraw/zinc/12/69/77/569126977.db2.gz ZESXHRXLBNFFIY-UHFFFAOYSA-N 0 0 416.478 3.804 50 30 HHEARN CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1 ZINC000006886904 569170391 /nfs/dbraw/zinc/17/03/91/569170391.db2.gz XJHRQMCDAPTPJV-UHFFFAOYSA-N 0 0 402.454 3.837 50 30 HHEARN COc1ccccc1-c1nc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3F)C2)no1 ZINC000065149550 569184628 /nfs/dbraw/zinc/18/46/28/569184628.db2.gz PJOLUWVBVJUYJR-HNNXBMFYSA-N 0 0 406.417 3.776 50 30 HHEARN CC(C)NC(=O)c1ccc(OC[C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)cc1 ZINC000065179573 569190468 /nfs/dbraw/zinc/19/04/68/569190468.db2.gz WUUFCNAYVGKLPI-IBGZPJMESA-N 0 0 405.498 3.628 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(C(=O)N4CCCC4)cc3)C2)cc1 ZINC000065178746 569191882 /nfs/dbraw/zinc/19/18/82/569191882.db2.gz UIMKQQXAEGHBIP-HXUWFJFHSA-N 0 0 417.509 3.725 50 30 HHEARN N#Cc1ccc(N2CCC[C@@H](NS(=O)(=O)C3=Cc4ccccc4CC3)C2)c(F)c1 ZINC000170623507 569249788 /nfs/dbraw/zinc/24/97/88/569249788.db2.gz CYYWHCMXAKCRES-LJQANCHMSA-N 0 0 411.502 3.573 50 30 HHEARN COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000010219488 569253883 /nfs/dbraw/zinc/25/38/83/569253883.db2.gz UZUHDDPLBLZHAJ-UHFFFAOYSA-N 0 0 418.540 3.700 50 30 HHEARN C[C@@H]1Sc2ccc(C(=O)Nc3cc(C#N)cc([N+](=O)[O-])c3Cl)cc2NC1=O ZINC000089919862 569268705 /nfs/dbraw/zinc/26/87/05/569268705.db2.gz YVJKBFNLMRFSOB-QMMMGPOBSA-N 0 0 402.819 3.805 50 30 HHEARN C[C@]1(C(=O)Nc2sc3c(c2C#N)CCC3)CC1(Br)Br ZINC000017082794 569273096 /nfs/dbraw/zinc/27/30/96/569273096.db2.gz JSJJTDVNZIXJEF-GFCCVEGCSA-N 0 0 404.127 3.943 50 30 HHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1 ZINC000006309395 569279732 /nfs/dbraw/zinc/27/97/32/569279732.db2.gz MHOLXPPOHCJTHN-NRFANRHFSA-N 0 0 407.466 3.785 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2)cc1 ZINC000006849447 569280233 /nfs/dbraw/zinc/28/02/33/569280233.db2.gz XGYUCTPZRVEMOC-KRWDZBQOSA-N 0 0 407.451 3.638 50 30 HHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000007759323 569307290 /nfs/dbraw/zinc/30/72/90/569307290.db2.gz HFSFOTAMNPDAER-UHFFFAOYSA-N 0 0 408.414 3.790 50 30 HHEARN CC(=O)OCc1c(C)cc(C)c(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000252624642 569309656 /nfs/dbraw/zinc/30/96/56/569309656.db2.gz PSGGKKOVZNCJLX-UHFFFAOYSA-N 0 0 400.391 3.937 50 30 HHEARN CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000002233909 569320395 /nfs/dbraw/zinc/32/03/95/569320395.db2.gz WCGZWKXCFBSISZ-VFYZMQMWSA-N 0 0 412.471 3.848 50 30 HHEARN N#Cc1cccc(-n2ccc(C(=O)N3CCCN(c4ccccc4Cl)CC3)n2)c1 ZINC000253417347 569367435 /nfs/dbraw/zinc/36/74/35/569367435.db2.gz KMYDIENISIKSOL-UHFFFAOYSA-N 0 0 405.889 3.750 50 30 HHEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)ccc1C#N)CCC2 ZINC000000663273 569384092 /nfs/dbraw/zinc/38/40/92/569384092.db2.gz AHYJKHNKGJXHCN-UHFFFAOYSA-N 0 0 401.513 3.719 50 30 HHEARN CO/N=C/NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 ZINC000018177967 569385684 /nfs/dbraw/zinc/38/56/84/569385684.db2.gz SCEXLEJPPXODEQ-UHFFFAOYSA-N 0 0 410.783 3.946 50 30 aggregator HHEARN Nc1nc2n(n1)[C@@H](c1ccnc3ccccc31)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200405 569387452 /nfs/dbraw/zinc/38/74/52/569387452.db2.gz MUHHNGYNAIUPLV-YUNKPMOVSA-N 0 0 414.494 3.886 50 30 HHEARN CCN(Cc1ccc(Br)s1)C(=O)COc1ccc(C#N)cc1OC ZINC000012885417 569404359 /nfs/dbraw/zinc/40/43/59/569404359.db2.gz YNPCTUGLHFEPOC-UHFFFAOYSA-N 0 0 409.305 3.818 50 30 HHEARN COc1cc(/C=C2\Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)cc(OC)c1OC ZINC000012878903 569404475 /nfs/dbraw/zinc/40/44/75/569404475.db2.gz OUXPUMKCKDDYRP-SXGWCWSVSA-N 0 0 413.426 3.697 50 30 biogenic HHEARN CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)Nc1cccc(C#N)c1 ZINC000067245089 571053634 /nfs/dbraw/zinc/05/36/34/571053634.db2.gz CZFZMCCREZQQEO-UHFFFAOYSA-N 0 0 415.471 3.836 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1 ZINC000008719743 571106677 /nfs/dbraw/zinc/10/66/77/571106677.db2.gz QHBKOXUZYCUEOM-UHFFFAOYSA-N 0 0 420.494 3.806 50 30 HHEARN COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1 ZINC000008844457 571124808 /nfs/dbraw/zinc/12/48/08/571124808.db2.gz HGHMPWPCZJECBZ-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 ZINC000039404170 571132037 /nfs/dbraw/zinc/13/20/37/571132037.db2.gz SBJTXZVDWYOTCG-UHFFFAOYSA-N 0 0 420.444 3.713 50 30 HHEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)Nc1nc(-c2ccccc2Cl)cs1 ZINC000040114719 571172279 /nfs/dbraw/zinc/17/22/79/571172279.db2.gz ORYCLAWVILEYIL-UHFFFAOYSA-N 0 0 424.873 3.573 50 30 HHEARN C=CCN1c2ccc(NC(=O)c3c(OC)cccc3OC)cc2OCC(C)(C)C1=O ZINC000008958730 571181868 /nfs/dbraw/zinc/18/18/68/571181868.db2.gz DVSNBYNSGRGPLR-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009012327 571210731 /nfs/dbraw/zinc/21/07/31/571210731.db2.gz OKLXMOLPNYJPOK-CYBMUJFWSA-N 0 0 417.443 3.775 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000009089252 571220376 /nfs/dbraw/zinc/22/03/76/571220376.db2.gz OEYASSQXCDSFCD-LJQANCHMSA-N 0 0 404.378 3.966 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)Cc3ccccc3)cc2OCC(C)(C)C1=O ZINC000009167253 571232941 /nfs/dbraw/zinc/23/29/41/571232941.db2.gz WYPVDWADDVHRAJ-UHFFFAOYSA-N 0 0 400.500 3.566 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2OCC(C)(C)C1=O ZINC000009166891 571232993 /nfs/dbraw/zinc/23/29/93/571232993.db2.gz SEWIFAKVUBQTSH-UHFFFAOYSA-N 0 0 400.500 3.733 50 30 HHEARN C=CCSc1nnc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)s1 ZINC000009223656 571238697 /nfs/dbraw/zinc/23/86/97/571238697.db2.gz TXTRBDRJILHYQO-UHFFFAOYSA-N 0 0 421.507 3.768 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc1Br ZINC000009496020 571263085 /nfs/dbraw/zinc/26/30/85/571263085.db2.gz IQABEBCOMIPIEY-OAHLLOKOSA-N 0 0 421.320 3.793 50 30 HHEARN COc1ccc(/C=C/C(=O)/N=C2\SCCN2C(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000009846185 571288177 /nfs/dbraw/zinc/28/81/77/571288177.db2.gz IRIIUHBUSFWEGN-XJHRLUNJSA-N 0 0 422.506 3.888 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@H](O)c1cccc2ccccc21 ZINC000077118664 571311667 /nfs/dbraw/zinc/31/16/67/571311667.db2.gz QOQXLFMVQCVYSP-FQEVSTJZSA-N 0 0 407.857 3.543 50 30 HHEARN C[C@H]1C(=O)C(c2nc(-c3ccc(C#N)cc3)cs2)=C(N)N1Cc1ccc(F)cc1 ZINC000103375386 571314324 /nfs/dbraw/zinc/31/43/24/571314324.db2.gz LQVGPWLHTRHGIP-ZDUSSCGKSA-N 0 0 404.470 3.922 50 30 HHEARN O=[N+]([O-])c1cc(S(=O)(=O)N=C2CCCCCN2)ccc1NCCc1ccccc1 ZINC000004869091 960622004 /nfs/dbraw/zinc/62/20/04/960622004.db2.gz XLYOGIIMRBMYRP-UHFFFAOYSA-N 0 0 416.503 3.500 50 30 HHEARN COc1cc(/C=C\C(=O)OCC(=O)Nc2ccc(C)cc2Cl)ccc1OCC#N ZINC000006706974 960942910 /nfs/dbraw/zinc/94/29/10/960942910.db2.gz VTTMLQRISXOBLP-YVMONPNESA-N 0 0 414.845 3.755 50 30 HHEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O ZINC000012200400 962252153 /nfs/dbraw/zinc/25/21/53/962252153.db2.gz IYEYDWDCXKXVJP-QHCPKHFHSA-N 0 0 409.486 3.562 50 30 HHEARN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000012599419 962299664 /nfs/dbraw/zinc/29/96/64/962299664.db2.gz ZNMHGVGSLSNNLM-UHFFFAOYSA-N 0 0 410.242 3.544 50 30 HHEARN C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000012607483 962300855 /nfs/dbraw/zinc/30/08/55/962300855.db2.gz KLLZDDNCLSOITH-GNUZOCDUSA-N 0 0 421.526 3.729 50 30 HHEARN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)NCCc2ccccc2)S1 ZINC000012995506 962359427 /nfs/dbraw/zinc/35/94/27/962359427.db2.gz WROODXGDKZQJQR-LJQANCHMSA-N 0 0 409.555 3.780 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000033504074 966409320 /nfs/dbraw/zinc/40/93/20/966409320.db2.gz NISSWAMEIZADJU-XGICHPGQSA-N 0 0 407.382 3.966 50 30 HHEARN CNC(=O)COc1ccc(/C=C\C(=O)c2ccc(OC)c3ccccc23)cc1OC ZINC000097152241 969097071 /nfs/dbraw/zinc/09/70/71/969097071.db2.gz YQGKMJQVURZVGM-FLIBITNWSA-N 0 0 405.450 3.878 50 30 HHEARN Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)/C=C\c2ccc(C#N)cc2)c1C ZINC000097674688 969180975 /nfs/dbraw/zinc/18/09/75/969180975.db2.gz DFGJUTSXBYTBEA-OTDUKCBNSA-N 0 0 417.509 3.835 50 30 HHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2ccc(Br)cc2F)cc1 ZINC000097992465 969182776 /nfs/dbraw/zinc/18/27/76/969182776.db2.gz UFUIEGCZQRHDQE-POHAHGRESA-N 0 0 406.251 3.951 50 30 HHEARN CC(C)c1ccc(CCNC(=O)CN2C(=O)CS/C2=C/C(=O)C(C)(C)C)cc1 ZINC000104553791 969202628 /nfs/dbraw/zinc/20/26/28/969202628.db2.gz MHWJFHVHXKLISA-CIAFOILYSA-N 0 0 402.560 3.501 50 30 HHEARN CCC(N=Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(O)cc1 ZINC000254402166 970572141 /nfs/dbraw/zinc/57/21/41/970572141.db2.gz IGUHGIUCHBNHPH-UHFFFAOYSA-N 0 0 420.491 3.557 50 30 HHEARN CCc1cccc2c(C=NNS(=O)(=O)c3ccc(Br)cc3)c[nH]c21 ZINC000254632221 970576666 /nfs/dbraw/zinc/57/66/66/970576666.db2.gz ROFLTMSYZSTHIG-UHFFFAOYSA-N 0 0 406.305 3.805 50 30 HHEARN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccncc1 ZINC000254751261 970577756 /nfs/dbraw/zinc/57/77/56/970577756.db2.gz KVGURDYPIPBICG-UHFFFAOYSA-N 0 0 411.443 3.627 50 30 HHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002361073 132253215 /nfs/dbraw/zinc/25/32/15/132253215.db2.gz LBVZZSIYJLGNTR-FQEVSTJZSA-N 0 0 406.511 3.967 50 30 HHEARN C#CCN1c2ccc(F)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032089075 518272743 /nfs/dbraw/zinc/27/27/43/518272743.db2.gz BHMLRMGPURTDKI-HSZRJFAPSA-N 0 0 400.413 3.577 50 30 HHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1nc2ccccc2s1 ZINC000100704014 518343205 /nfs/dbraw/zinc/34/32/05/518343205.db2.gz XDALIVPBRXPWAC-ATJXCDBQSA-N 0 0 406.492 3.645 50 30 HHEARN C=CCCc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1 ZINC000225712867 518727894 /nfs/dbraw/zinc/72/78/94/518727894.db2.gz KZAYKAVNRKRTHB-UHFFFAOYSA-N 0 0 404.507 3.984 50 30 HHEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C ZINC000036004252 518738357 /nfs/dbraw/zinc/73/83/57/518738357.db2.gz ODVJVXQYEAHGNN-AWEZNQCLSA-N 0 0 402.878 3.971 50 30 HHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(F)cc1 ZINC000036018785 518761464 /nfs/dbraw/zinc/76/14/64/518761464.db2.gz DMGIIIVWPWFFKL-UHFFFAOYSA-N 0 0 400.450 3.562 50 30 HHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(-c2ccccc2O)n[nH]1 ZINC000055132053 518799008 /nfs/dbraw/zinc/79/90/08/518799008.db2.gz SKPIDDPUDLIVDC-UHFFFAOYSA-N 0 0 401.426 3.661 50 30 HHEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000000713252 518816424 /nfs/dbraw/zinc/81/64/24/518816424.db2.gz YTOVRPZGVFMEEC-UHFFFAOYSA-N 0 0 418.474 3.869 50 30 HHEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21 ZINC000001115595 518848744 /nfs/dbraw/zinc/84/87/44/518848744.db2.gz XPZLZIXQNKPXLT-IBGZPJMESA-N 0 0 404.235 3.581 50 30 HHEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037605010 518913940 /nfs/dbraw/zinc/91/39/40/518913940.db2.gz YPVFUNGACNSPII-KOSHJBKYSA-N 0 0 418.537 3.949 50 30 HHEARN C=CCOc1ccc(-c2nonc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000012408485 519009609 /nfs/dbraw/zinc/00/96/09/519009609.db2.gz YLAYUVAEGOCPFJ-UHFFFAOYSA-N 0 0 411.414 3.580 50 30 HHEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1 ZINC000020891556 519045821 /nfs/dbraw/zinc/04/58/21/519045821.db2.gz SRGRWDQZUWANDJ-FQEVSTJZSA-N 0 0 421.526 3.927 50 30 HHEARN C=CCn1c(=O)c2cc3c(cc2nc1SCc1nc(-c2ccccc2)no1)OCO3 ZINC000021708708 519159227 /nfs/dbraw/zinc/15/92/27/519159227.db2.gz BGVIMJUDNCVDBG-UHFFFAOYSA-N 0 0 420.450 3.654 50 30 HHEARN C=CCn1c(COc2ccccc2F)nnc1Sc1ccc(C(=O)OCC)cn1 ZINC000025493462 519190982 /nfs/dbraw/zinc/19/09/82/519190982.db2.gz MRYNSOKKFXPIQP-UHFFFAOYSA-N 0 0 414.462 3.905 50 30 HHEARN C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc3c(c2)OCO3)c1=O ZINC000028539010 519241577 /nfs/dbraw/zinc/24/15/77/519241577.db2.gz HBVRBIOSASWGMI-UHFFFAOYSA-N 0 0 424.482 3.598 50 30 HHEARN CCCCCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425699 520016470 /nfs/dbraw/zinc/01/64/70/520016470.db2.gz GWHKTUDXHFPZJW-MRXNPFEDSA-N 0 0 424.611 3.817 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000033673844 520212339 /nfs/dbraw/zinc/21/23/39/520212339.db2.gz RPSITZNPYDKXTA-CYXMAGCYSA-N 0 0 417.527 3.623 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102799645 520558224 /nfs/dbraw/zinc/55/82/24/520558224.db2.gz CFILMRWPJPIRED-LFVOPCPISA-N 0 0 410.426 3.825 50 30 HHEARN CC1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000102683497 520993658 /nfs/dbraw/zinc/99/36/58/520993658.db2.gz ATUZTACFWZXBQY-NMWGTECJSA-N 0 0 410.495 3.671 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(CC)cc1 ZINC000230041104 521090168 /nfs/dbraw/zinc/09/01/68/521090168.db2.gz VRPNFHHVMIRFPQ-JKSBSHDWSA-N 0 0 407.466 3.636 50 30 HHEARN COc1cc(OC)cc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1 ZINC000020718722 522880371 /nfs/dbraw/zinc/88/03/71/522880371.db2.gz DUYVEAFNEIDVAS-WLRWDXFRSA-N 0 0 408.414 3.659 50 30 HHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(O)cc2)C1=O ZINC000036257600 522894385 /nfs/dbraw/zinc/89/43/85/522894385.db2.gz YFUAMIFJAFOXMN-LICLKQGHSA-N 0 0 413.451 3.563 50 30 HHEARN 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)o1 ZINC000035403790 524008044 /nfs/dbraw/zinc/00/80/44/524008044.db2.gz RDLJZNUMTRHEIM-GNCOGERQSA-N 0 0 415.486 3.543 50 30 HHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)C1 ZINC000036384008 524107389 /nfs/dbraw/zinc/10/73/89/524107389.db2.gz WWWHUAIJESDEEB-JXFKEZNVSA-N 0 0 406.511 3.905 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(Cl)cc3)C2)c1 ZINC000006787612 524115037 /nfs/dbraw/zinc/11/50/37/524115037.db2.gz RMCZUSZJBRSCAG-VBKZILBWSA-N 0 0 407.861 3.751 50 30 HHEARN COc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000033542155 524168380 /nfs/dbraw/zinc/16/83/80/524168380.db2.gz RXQDKAMSLMUGBJ-DYYZXQNHSA-N 0 0 416.433 3.861 50 30 HHEARN Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)N4CCCC4)ccc3c2=O)c1 ZINC000033077976 524356364 /nfs/dbraw/zinc/35/63/64/524356364.db2.gz GOZXEXFCOSIQLO-UHFFFAOYSA-N 0 0 418.522 3.854 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972696 524377286 /nfs/dbraw/zinc/37/72/86/524377286.db2.gz APDMOIZXKWGRLN-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000018167754 524581433 /nfs/dbraw/zinc/58/14/33/524581433.db2.gz ATTHVKFIFXJPCB-QFIPXVFZSA-N 0 0 417.465 3.725 50 30 HHEARN Cc1ccc(C[C@@H](C#N)Sc2nc(CN3CCOCC3)nc3ccccc32)cc1 ZINC000048355181 524652545 /nfs/dbraw/zinc/65/25/45/524652545.db2.gz CIUNWMBKNPFMJL-IBGZPJMESA-N 0 0 404.539 3.997 50 30 HHEARN COc1ccc(OC)c(C(=O)COc2ccc3c(c2)OC(=Cc2cccn2C)C3=O)c1 ZINC000218085800 524805223 /nfs/dbraw/zinc/80/52/23/524805223.db2.gz JLQDRSIYFYMQMZ-FOKLQQMPSA-N 0 0 419.433 3.920 50 30 biogenic HHEARN Cc1ccc(S(=O)(=O)n2cc(I)c3cc(C#N)ccc32)cc1 ZINC000089203781 525636595 /nfs/dbraw/zinc/63/65/95/525636595.db2.gz IUOBIBLYALVHRN-UHFFFAOYSA-N 0 0 422.247 3.663 50 30 HHEARN CSCc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1 ZINC000040134669 525728730 /nfs/dbraw/zinc/72/87/30/525728730.db2.gz YMEMHWICAFZBNV-QOCHGBHMSA-N 0 0 417.556 3.615 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000001164782 526024687 /nfs/dbraw/zinc/02/46/87/526024687.db2.gz FVRMMYZHBPWOPF-LJQANCHMSA-N 0 0 419.393 3.670 50 30 HHEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)Nc1ccc(Cl)cc1 ZINC000032913499 526525922 /nfs/dbraw/zinc/52/59/22/526525922.db2.gz IONZKXSTNFYNNL-UHFFFAOYSA-N 0 0 412.856 3.873 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040284694 526752380 /nfs/dbraw/zinc/75/23/80/526752380.db2.gz ZWALBSXYASRIMN-UHFFFAOYSA-N 0 0 412.471 3.511 50 30 HHEARN Cn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1C(F)(F)F ZINC000032899615 527084197 /nfs/dbraw/zinc/08/41/97/527084197.db2.gz VBJBUCGVTMCQPP-LLVKDONJSA-N 0 0 423.445 3.926 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)CN(Cc1ccc2c(c1)OCO2)CO3 ZINC000008993352 527124541 /nfs/dbraw/zinc/12/45/41/527124541.db2.gz XGYQSMFZMULYMP-UYOCIXKTSA-N 0 0 414.417 3.779 50 30 HHEARN O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1)CCCC3 ZINC000033442295 527460829 /nfs/dbraw/zinc/46/08/29/527460829.db2.gz ZELVNYUOCQUOTE-FSJBWODESA-N 0 0 423.498 3.727 50 30 HHEARN O=C(/C=C/c1cc2c(cc1Br)OCO2)c1cccc(N2CCOCC2)c1 ZINC000011334718 527602509 /nfs/dbraw/zinc/60/25/09/527602509.db2.gz IFRZBNLPQOASRD-SNAWJCMRSA-N 0 0 416.271 3.911 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)cc1)Nc1ccc(F)cc1 ZINC000032973773 527622438 /nfs/dbraw/zinc/62/24/38/527622438.db2.gz VRZZHQVIESIQBJ-UHFFFAOYSA-N 0 0 411.456 3.756 50 30 HHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccc(C)cc1 ZINC000032972286 527628776 /nfs/dbraw/zinc/62/87/76/527628776.db2.gz HJRUARKWSNNHDK-UHFFFAOYSA-N 0 0 418.545 3.809 50 30 HHEARN O=S(=O)(N/N=C/c1ccc2ccccc2c1O)c1ccc(Br)cc1 ZINC000000695685 557061844 /nfs/dbraw/zinc/06/18/44/557061844.db2.gz KWNALCUPSVTICZ-YBFXNURJSA-N 0 0 405.273 3.620 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000000868619 557106527 /nfs/dbraw/zinc/10/65/27/557106527.db2.gz YEXQWILLFDNBGY-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1 ZINC000000979584 557129825 /nfs/dbraw/zinc/12/98/25/557129825.db2.gz RJHSOOBUNNHWQH-XQNSMLJCSA-N 0 0 424.478 3.617 50 30 HHEARN CC1(C)CC2=C(C(=O)C1)[C@@H](c1cccc3c1OCO3)C1(O2)C(=O)CC(C)(C)CC1=O ZINC000001190918 557236195 /nfs/dbraw/zinc/23/61/95/557236195.db2.gz PHBYZAYVSKVNEG-HXUWFJFHSA-N 0 0 410.466 3.869 50 30 HHEARN CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)cc1 ZINC000001247169 557251360 /nfs/dbraw/zinc/25/13/60/557251360.db2.gz CDHHNYNBHGSGGC-ORWNMUSCSA-N 0 0 414.918 3.853 50 30 HHEARN CCC(CC)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1 ZINC000002160432 557320694 /nfs/dbraw/zinc/32/06/94/557320694.db2.gz LXCOBTXUOPVUTR-UHFFFAOYSA-N 0 0 412.529 3.604 50 30 HHEARN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002206508 557326623 /nfs/dbraw/zinc/32/66/23/557326623.db2.gz FTRXDISOAYOKBY-IBGZPJMESA-N 0 0 415.497 3.515 50 30 HHEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000002543125 557355809 /nfs/dbraw/zinc/35/58/09/557355809.db2.gz NISBWBICUZFOLN-XQNSMLJCSA-N 0 0 424.478 3.617 50 30 HHEARN COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1ccc(C)cc1 ZINC000003126478 557449024 /nfs/dbraw/zinc/44/90/24/557449024.db2.gz INVZYDRCZSKSLC-UHFFFAOYSA-N 0 0 406.891 3.934 50 30 HHEARN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2OC(F)F)c(=O)n(-c2ccccc2)n1C ZINC000003203815 557456019 /nfs/dbraw/zinc/45/60/19/557456019.db2.gz UJCLWAOGZDYZPQ-SSDVNMTOSA-N 0 0 402.357 3.745 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000003669402 557497809 /nfs/dbraw/zinc/49/78/09/557497809.db2.gz MPKJSJSYGKVQBP-HXUWFJFHSA-N 0 0 417.527 3.665 50 30 HHEARN O=[N+]([O-])c1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000004119069 557516294 /nfs/dbraw/zinc/51/62/94/557516294.db2.gz BGDVEGIWRZTWBV-PXLXIMEGSA-N 0 0 418.461 3.960 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1 ZINC000004210322 557528864 /nfs/dbraw/zinc/52/88/64/557528864.db2.gz DORPAQOXTIAERR-DVKBPIKUSA-N 0 0 420.490 3.926 50 30 HHEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc(Cl)c1 ZINC000004229773 557530431 /nfs/dbraw/zinc/53/04/31/557530431.db2.gz JPVXGPUIIPSRTH-HYARGMPZSA-N 0 0 414.870 3.872 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1OC ZINC000004502293 557560691 /nfs/dbraw/zinc/56/06/91/557560691.db2.gz FTSWNAADKVSIQY-LHSJRXKWSA-N 0 0 406.442 3.612 50 30 HHEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(Cl)cc1OC ZINC000004631908 557574573 /nfs/dbraw/zinc/57/45/73/557574573.db2.gz IEXSNLGYPJOVMY-LJQANCHMSA-N 0 0 405.878 3.888 50 30 HHEARN CN(C)c1cc(=NN=Cc2ccc(OCc3ccc(F)cc3)cc2)nc(N(C)C)[nH]1 ZINC000004656098 557576418 /nfs/dbraw/zinc/57/64/18/557576418.db2.gz CVDBZILFKLWZBF-ZVHZXABRSA-N 0 0 408.481 3.773 50 30 HHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000004915234 557613639 /nfs/dbraw/zinc/61/36/39/557613639.db2.gz FMTYPUJNVVCXDJ-SJLPKXTDSA-N 0 0 407.466 3.717 50 30 HHEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(Cl)c1 ZINC000004974102 557619046 /nfs/dbraw/zinc/61/90/46/557619046.db2.gz MMYJODYTHDNXIB-CIAFOILYSA-N 0 0 406.321 3.825 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000005045094 557629369 /nfs/dbraw/zinc/62/93/69/557629369.db2.gz XIBFWNGTSSFDDN-SFHVURJKSA-N 0 0 401.846 3.573 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1 ZINC000005118805 557637215 /nfs/dbraw/zinc/63/72/15/557637215.db2.gz FIOMNVBKYHPTDU-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN C[C@@H]1CO[P@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1 ZINC000005722254 557670835 /nfs/dbraw/zinc/67/08/35/557670835.db2.gz VCSNHCRYVZGOAM-GIKCVCJRSA-N 0 0 409.611 3.717 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C ZINC000006812908 557724389 /nfs/dbraw/zinc/72/43/89/557724389.db2.gz NSPLCTRQANGMLU-OAQYLSRUSA-N 0 0 415.449 3.572 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC ZINC000006820368 557725277 /nfs/dbraw/zinc/72/52/77/557725277.db2.gz TWJJRTIQLIZXQG-CZUORRHYSA-N 0 0 413.420 3.986 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC ZINC000008914745 557813936 /nfs/dbraw/zinc/81/39/36/557813936.db2.gz RYIYVUASHWRCGG-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 ZINC000009046111 557820571 /nfs/dbraw/zinc/82/05/71/557820571.db2.gz QPUCFVJQKORGKJ-INIZCTEOSA-N 0 0 420.259 3.657 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009088140 557822633 /nfs/dbraw/zinc/82/26/33/557822633.db2.gz NXDJIBMSTDYRBG-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000019761128 558276392 /nfs/dbraw/zinc/27/63/92/558276392.db2.gz CRZLNFNCDDWOPR-HXOBKFHXSA-N 0 0 419.477 3.935 50 30 HHEARN COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1Br ZINC000019879400 558300523 /nfs/dbraw/zinc/30/05/23/558300523.db2.gz CHJVUQSZTPIBOH-HYARGMPZSA-N 0 0 402.336 3.918 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000020232134 558350078 /nfs/dbraw/zinc/35/00/78/558350078.db2.gz URRVFGBZEUAHED-JOCHJYFZSA-N 0 0 419.481 3.705 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)o1 ZINC000013131063 558520102 /nfs/dbraw/zinc/52/01/02/558520102.db2.gz LCROQSJMLFHUPT-YJBOKZPZSA-N 0 0 401.846 3.999 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000013137071 558521236 /nfs/dbraw/zinc/52/12/36/558521236.db2.gz GCWVHZJBZDBROL-RVZJCZPVSA-N 0 0 401.517 3.777 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000013552834 558539566 /nfs/dbraw/zinc/53/95/66/558539566.db2.gz UFPBCKXLJNXGBZ-IBGZPJMESA-N 0 0 406.463 3.930 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(CCCc2ccccc2)/C1=C/c1cccnc1 ZINC000013731360 558586770 /nfs/dbraw/zinc/58/67/70/558586770.db2.gz PCAUHLINFHTSSH-LTGZKZEYSA-N 0 0 404.491 3.943 50 30 HHEARN Cc1[nH][nH]c(=O)c1C(c1cc(C)n(-c2oc(C)c(C)c2C#N)c1C)c1c(C)[nH][nH]c1=O ZINC000004453276 558592504 /nfs/dbraw/zinc/59/25/04/558592504.db2.gz CEOVLMUDMOASEY-UHFFFAOYSA-N 0 0 420.473 3.830 50 30 HHEARN O=S(=O)(N=C(NC1=NN(c2ccccc2)CC1)c1ccccc1)c1ccccc1 ZINC000014359252 558653053 /nfs/dbraw/zinc/65/30/53/558653053.db2.gz IUFIVODKNLUOTR-UHFFFAOYSA-N 0 0 404.495 3.636 50 30 HHEARN C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000072268211 558672062 /nfs/dbraw/zinc/67/20/62/558672062.db2.gz TUEIOLHUQXQLOF-XMSQKQJNSA-N 0 0 405.498 3.824 50 30 HHEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000004567966 558731667 /nfs/dbraw/zinc/73/16/67/558731667.db2.gz CPNCAWRSKRBZGU-PCLIKHOPSA-N 0 0 424.509 3.597 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016741403 558803512 /nfs/dbraw/zinc/80/35/12/558803512.db2.gz ZEYDSWRFCNKLGU-OAQYLSRUSA-N 0 0 407.466 3.521 50 30 HHEARN CCOC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)CSc1ccc(C)cc1 ZINC000017186206 558825234 /nfs/dbraw/zinc/82/52/34/558825234.db2.gz VXCDFFPZQCJWDN-UZYVYHOESA-N 0 0 401.444 3.596 50 30 HHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 ZINC000018114479 558831345 /nfs/dbraw/zinc/83/13/45/558831345.db2.gz QZVUYFKSADELKS-FQEVSTJZSA-N 0 0 404.397 3.705 50 30 HHEARN CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013510273 558835190 /nfs/dbraw/zinc/83/51/90/558835190.db2.gz YDXPTLKVTBQREO-UHFFFAOYSA-N 0 0 422.529 3.558 50 30 HHEARN COc1ccc(-c2c3c(C)nn(-c4ccc(F)cc4)c3[nH]c(=O)c2C#N)cc1OC ZINC000013541072 558842396 /nfs/dbraw/zinc/84/23/96/558842396.db2.gz AIDVUWQBONXYTG-UHFFFAOYSA-N 0 0 404.401 3.717 50 30 HHEARN CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 ZINC000013637648 558849145 /nfs/dbraw/zinc/84/91/45/558849145.db2.gz IXCRGIXIFGTJCZ-LLVKDONJSA-N 0 0 402.545 3.511 50 30 HHEARN COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC ZINC000013809903 558884325 /nfs/dbraw/zinc/88/43/25/558884325.db2.gz PHMNDAPQFYCRCU-RMORIDSASA-N 0 0 423.498 3.786 50 30 HHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH]cn2)[C@@H]1c1ccc(F)cc1 ZINC000004626064 558890179 /nfs/dbraw/zinc/89/01/79/558890179.db2.gz SZHMYDSQOYABIE-LJQANCHMSA-N 0 0 409.392 3.509 50 30 HHEARN COc1ccc(OC)c([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c1 ZINC000072333065 558891663 /nfs/dbraw/zinc/89/16/63/558891663.db2.gz CFKHAGWKARTTQM-QRQCRPRQSA-N 0 0 402.454 3.711 50 30 HHEARN CCCCCCCCCCCCOCCOCCOCCOCCOCCO ZINC000071788567 558911915 /nfs/dbraw/zinc/91/19/15/558911915.db2.gz LAPRIVJANDLWOK-UHFFFAOYSA-N 0 0 406.604 3.983 50 30 in-vitro HHEARN COc1ccc(OC)c([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000004722083 558925594 /nfs/dbraw/zinc/92/55/94/558925594.db2.gz ZJFCSDACVVLBTD-FXAWDEMLSA-N 0 0 420.509 3.897 50 30 HHEARN Cc1cc(NC(=O)C2=C(C)N(CC(C)C)C(=S)N[C@@H]2c2cccc(C#N)c2)no1 ZINC000011204057 558947010 /nfs/dbraw/zinc/94/70/10/558947010.db2.gz ONSOATMCEUEDKI-LJQANCHMSA-N 0 0 409.515 3.655 50 30 HHEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(N)s3)sc2C1 ZINC000004649091 558957519 /nfs/dbraw/zinc/95/75/19/558957519.db2.gz VNCQSQBWHVWCDU-VIFPVBQESA-N 0 0 407.590 3.935 50 30 HHEARN CC(=O)Nc1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl ZINC000096558291 558972108 /nfs/dbraw/zinc/97/21/08/558972108.db2.gz OPNMGXCGAOVKGB-UHFFFAOYSA-N 0 0 401.687 3.863 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)cc1 ZINC000004814606 559077306 /nfs/dbraw/zinc/07/73/06/559077306.db2.gz BALSVDIEXQLPRP-LBPRGKRZSA-N 0 0 401.517 3.716 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1 ZINC000095393464 559080901 /nfs/dbraw/zinc/08/09/01/559080901.db2.gz GWLJASJUFGWQJJ-NRFANRHFSA-N 0 0 419.456 3.999 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(N(C)C)cc1 ZINC000101315314 559145950 /nfs/dbraw/zinc/14/59/50/559145950.db2.gz TVSVFLFXWQDJOI-FSJXIACGSA-N 0 0 405.498 3.984 50 30 HHEARN N#Cc1ccsc1NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 ZINC000014095600 559149869 /nfs/dbraw/zinc/14/98/69/559149869.db2.gz MNLXDMOUDNBFJE-UHFFFAOYSA-N 0 0 424.555 3.922 50 30 HHEARN CCOC(=O)c1c(N=NC(C(C)=O)C(=O)Nc2ccccc2)sc2c1CCCC2 ZINC000103750217 559156910 /nfs/dbraw/zinc/15/69/10/559156910.db2.gz VBZLPYCEELCRMI-PTGBLXJZSA-N 0 0 413.499 3.799 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1C#N ZINC000014242953 559161490 /nfs/dbraw/zinc/16/14/90/559161490.db2.gz REMMIRAVALUNJE-UHFFFAOYSA-N 0 0 423.454 3.992 50 30 HHEARN CCC(Nc1ccc(Br)cc1)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100157842 559165986 /nfs/dbraw/zinc/16/59/86/559165986.db2.gz DECIHQWDOSCJDI-KGAUPUERSA-N 0 0 408.292 3.882 50 30 HHEARN CCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156956 559166210 /nfs/dbraw/zinc/16/62/10/559166210.db2.gz ULKWGFZMADFFGV-UHFFFAOYSA-N 0 0 410.514 3.665 50 30 HHEARN CC(=O)N(CCc1ccccc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000004837047 559166252 /nfs/dbraw/zinc/16/62/52/559166252.db2.gz CTPQHWZWWCEUFO-UHFFFAOYSA-N 0 0 402.494 3.854 50 30 HHEARN CC[C@H]1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1 ZINC000023479858 559176256 /nfs/dbraw/zinc/17/62/56/559176256.db2.gz QFEBPVPXADBZHT-AWEZNQCLSA-N 0 0 420.517 3.549 50 30 HHEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2ccc(OC)cc2OC)cc1 ZINC000004889017 559197784 /nfs/dbraw/zinc/19/77/84/559197784.db2.gz QSRXJMXEEWAELQ-PQMZGLAVSA-N 0 0 413.499 3.566 50 30 HHEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000004996614 559226066 /nfs/dbraw/zinc/22/60/66/559226066.db2.gz PJRWBKGHBHLUPY-XOMICKMZSA-N 0 0 403.891 3.939 50 30 HHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(O)c1)sc1c2CCC1 ZINC000005017251 559228554 /nfs/dbraw/zinc/22/85/54/559228554.db2.gz OQRRXZFVUCCUPF-UHFFFAOYSA-N 0 0 413.524 3.569 50 30 HHEARN C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000005033573 559231685 /nfs/dbraw/zinc/23/16/85/559231685.db2.gz CEMQKUYQMCDIMJ-LBPRGKRZSA-N 0 0 410.528 3.594 50 30 HHEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000005069731 559240594 /nfs/dbraw/zinc/24/05/94/559240594.db2.gz CCIDEZDQNZCDIP-JZXOWHBKSA-N 0 0 410.518 3.830 50 30 HHEARN C=CCn1c(SCC(=O)N(C)c2ccccc2)nc2c3ccccc3[nH]c2c1=O ZINC000005106726 559245963 /nfs/dbraw/zinc/24/59/63/559245963.db2.gz SKHPBUWDFUFOPG-UHFFFAOYSA-N 0 0 404.495 3.819 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2C1=O ZINC000011917708 559268004 /nfs/dbraw/zinc/26/80/04/559268004.db2.gz LNZQNGFPNMSRHB-UHFFFAOYSA-N 0 0 404.422 3.762 50 30 HHEARN CC1(C)CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc3c(c2)OCO3)C1 ZINC000005270043 560560549 /nfs/dbraw/zinc/56/05/49/560560549.db2.gz QJTHQCNFGIALFI-OAHLLOKOSA-N 0 0 406.364 3.684 50 30 HHEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(C)cc4)nc3c2[C@@H]1c1ccco1 ZINC000005350867 560569065 /nfs/dbraw/zinc/56/90/65/560569065.db2.gz YNJHYRCFSBZVHK-HXUWFJFHSA-N 0 0 416.437 3.992 50 30 HHEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1 ZINC000005345849 560570118 /nfs/dbraw/zinc/57/01/18/560570118.db2.gz CSCPYNOPKWUGHQ-SFHVURJKSA-N 0 0 402.410 3.780 50 30 HHEARN COc1ccc([C@H]2c3c4nc(-c5ccco5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005346086 560570230 /nfs/dbraw/zinc/57/02/30/560570230.db2.gz XOYFBRHPISLVOO-GOSISDBHSA-N 0 0 402.410 3.780 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@@H]2c1ccco1 ZINC000005347116 560570587 /nfs/dbraw/zinc/57/05/87/560570587.db2.gz MKADRWCGTWRHLN-GOSISDBHSA-N 0 0 413.437 3.947 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000005491169 560597424 /nfs/dbraw/zinc/59/74/24/560597424.db2.gz UMMMGUOOPQRKTC-IEBWSBKVSA-N 0 0 413.857 3.803 50 30 HHEARN C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000005359277 560626103 /nfs/dbraw/zinc/62/61/03/560626103.db2.gz PYLWQCCKFXDRRL-VIFPVBQESA-N 0 0 404.681 3.930 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1OC ZINC000004736365 560736123 /nfs/dbraw/zinc/73/61/23/560736123.db2.gz ZJCFLIVUDFXCDD-GFCCVEGCSA-N 0 0 401.517 3.716 50 30 HHEARN O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1 ZINC000100878537 560761878 /nfs/dbraw/zinc/76/18/78/560761878.db2.gz FAZZTBPKOCMPIP-MZKWWRRPSA-N 0 0 408.458 3.891 50 30 HHEARN COc1ccc(CC(=O)NCC(=NNc2ccccc2)c2ccccc2)cc1OC ZINC000018194086 560782200 /nfs/dbraw/zinc/78/22/00/560782200.db2.gz WMWLKLWZEPAIJO-SZXQPVLSSA-N 0 0 403.482 3.879 50 30 HHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3cccc(O)c3)C12 ZINC000018198704 560783667 /nfs/dbraw/zinc/78/36/67/560783667.db2.gz CILYSAVNBHKWQH-IBGZPJMESA-N 0 0 405.483 3.693 50 30 HHEARN C=CCN(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1nc(-c2ccccc2)cs1 ZINC000101096702 560785513 /nfs/dbraw/zinc/78/55/13/560785513.db2.gz QAFICRVBGFNMQH-QZTJIDSGSA-N 0 0 421.522 3.670 50 30 HHEARN CC(=O)Nc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1 ZINC000101501917 560796588 /nfs/dbraw/zinc/79/65/88/560796588.db2.gz UUPDKDNNBYRBIG-NRFANRHFSA-N 0 0 412.453 3.641 50 30 HHEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101667066 560798143 /nfs/dbraw/zinc/79/81/43/560798143.db2.gz LNWJNKQXTRWWGS-SFEXGQDGSA-N 0 0 408.589 3.677 50 30 HHEARN CCCCCCCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000101668435 560798252 /nfs/dbraw/zinc/79/82/52/560798252.db2.gz IDJHDFXLHUDJAW-OAQYLSRUSA-N 0 0 420.550 3.802 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102512260 560815342 /nfs/dbraw/zinc/81/53/42/560815342.db2.gz RYNIEGDRLIFUCP-WOOAAIBNSA-N 0 0 404.378 3.810 50 30 HHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000102745771 560824064 /nfs/dbraw/zinc/82/40/64/560824064.db2.gz XSJOBAUKOUNIAK-WOOAAIBNSA-N 0 0 422.872 3.697 50 30 HHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102745775 560824101 /nfs/dbraw/zinc/82/41/01/560824101.db2.gz XSJOBAUKOUNIAK-LFVOPCPISA-N 0 0 422.872 3.697 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)s1 ZINC000102740407 560824925 /nfs/dbraw/zinc/82/49/25/560824925.db2.gz RVPWMNXABHBNCQ-UYTDBDHRSA-N 0 0 411.508 3.838 50 30 HHEARN COc1ccc(C(=O)NC(=NCc2ccncc2)Nc2cc(Cl)ccc2OC)cc1 ZINC000045940246 568421670 /nfs/dbraw/zinc/42/16/70/568421670.db2.gz HEXXXHUAGUNJCF-UHFFFAOYSA-N 0 0 424.888 3.960 50 30 HHEARN Cc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCCO3)c1 ZINC000045939728 568421727 /nfs/dbraw/zinc/42/17/27/568421727.db2.gz JDOJXODLVUNACH-UHFFFAOYSA-N 0 0 402.454 3.559 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2)cc1OC ZINC000046125754 568428486 /nfs/dbraw/zinc/42/84/86/568428486.db2.gz AURCHDBMKJSQCB-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc(C(=O)OC)cc2)NCc2ccccn2)c1 ZINC000046125971 568428561 /nfs/dbraw/zinc/42/85/61/568428561.db2.gz QQDFUAFZSUAHAZ-UHFFFAOYSA-N 0 0 416.481 3.829 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(C)cc2)NCc2ccccn2)cc(OC)c1 ZINC000046126640 568428678 /nfs/dbraw/zinc/42/86/78/568428678.db2.gz MLHOQFIEKQAPTF-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 ZINC000046129826 568429192 /nfs/dbraw/zinc/42/91/92/568429192.db2.gz SYOXWEHJBSQPNT-MRXNPFEDSA-N 0 0 405.857 3.865 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130227 568429203 /nfs/dbraw/zinc/42/92/03/568429203.db2.gz KBYCLFUELAOHBS-FQEVSTJZSA-N 0 0 409.486 3.549 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@@H]2CCCO2)cc1OC ZINC000046132311 568430230 /nfs/dbraw/zinc/43/02/30/568430230.db2.gz AYFLBPDIGBIYRB-KRWDZBQOSA-N 0 0 417.893 3.734 50 30 HHEARN CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000047862385 568431361 /nfs/dbraw/zinc/43/13/61/568431361.db2.gz BHJBQLHKCULNEX-GOSISDBHSA-N 0 0 415.415 3.584 50 30 HHEARN N#CCCn1cc(C(=O)CSc2nnnn2Cc2cccs2)c2ccccc21 ZINC000008232510 568493633 /nfs/dbraw/zinc/49/36/33/568493633.db2.gz GFWDSNHCZOQDJK-UHFFFAOYSA-N 0 0 408.512 3.626 50 30 HHEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000012348277 568495390 /nfs/dbraw/zinc/49/53/90/568495390.db2.gz IYGSTVCRWOHEQD-FQEVSTJZSA-N 0 0 417.465 3.747 50 30 HHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000012347999 568495907 /nfs/dbraw/zinc/49/59/07/568495907.db2.gz UOLJUYYIOSSXKD-SFHVURJKSA-N 0 0 402.410 3.638 50 30 HHEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3oc4ccccc4c3C)nn2c1=O ZINC000002830381 568510795 /nfs/dbraw/zinc/51/07/95/568510795.db2.gz UGWIRIWVPPQONZ-UYRXBGFRSA-N 0 0 415.474 3.985 50 30 HHEARN C=CCc1ccccc1OC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000020347340 568599557 /nfs/dbraw/zinc/59/95/57/568599557.db2.gz SAMUCOGWEOWWGS-NRFANRHFSA-N 0 0 400.950 3.939 50 30 HHEARN Cc1ccccc1N(C)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1 ZINC000020486704 568613273 /nfs/dbraw/zinc/61/32/73/568613273.db2.gz UTMQOTXIPFDYJB-UHFFFAOYSA-N 0 0 422.919 3.961 50 30 HHEARN CCOC(=O)c1csc([C@@H](C#N)C(=O)Nc2ccc(C)c(Br)c2)n1 ZINC000095453857 568615992 /nfs/dbraw/zinc/61/59/92/568615992.db2.gz LQYPOXMRXSUZDZ-NSHDSACASA-N 0 0 408.277 3.637 50 30 HHEARN COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(Cl)c1)O2 ZINC000020503736 568619583 /nfs/dbraw/zinc/61/95/83/568619583.db2.gz OJQFQDANJCRQAJ-MOSHPQCFSA-N 0 0 417.889 3.757 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1C[C@@H](OCc2ccccc2)C1(C)C ZINC000095467945 568625021 /nfs/dbraw/zinc/62/50/21/568625021.db2.gz DNSODRVMZGBCIF-NHCUHLMSSA-N 0 0 408.498 3.723 50 30 HHEARN COc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1 ZINC000021181786 568677614 /nfs/dbraw/zinc/67/76/14/568677614.db2.gz YEAQWEFHKWRGHR-UHFFFAOYSA-N 0 0 422.506 3.967 50 30 HHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3N[C@@H](c3ccc4c(c3)OCCO4)C12 ZINC000012390507 568694881 /nfs/dbraw/zinc/69/48/81/568694881.db2.gz JMJFPNHVPNITAX-BUXKBTBVSA-N 0 0 422.466 3.882 50 30 HHEARN C=CCOC(=O)c1sc(NC(=O)C2=C(c3ccccc3)SCCO2)nc1C ZINC000012391162 568695624 /nfs/dbraw/zinc/69/56/24/568695624.db2.gz QUBOYCSICLWFOZ-UHFFFAOYSA-N 0 0 402.497 3.865 50 30 HHEARN CC1(C)CC(=O)C(C(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)C(=O)C1 ZINC000012402117 568705083 /nfs/dbraw/zinc/70/50/83/568705083.db2.gz FZLZZJRXFNCGHI-UHFFFAOYSA-N 0 0 410.314 3.876 50 30 HHEARN N#CCSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1Cc1ccccc1 ZINC000012414784 568717351 /nfs/dbraw/zinc/71/73/51/568717351.db2.gz IKAKMPSCDGWPLU-UHFFFAOYSA-N 0 0 418.522 3.733 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 ZINC000012418398 568718752 /nfs/dbraw/zinc/71/87/52/568718752.db2.gz GANXWZJYZCYBCB-UHFFFAOYSA-N 0 0 416.481 3.883 50 30 HHEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)c2ccccc2)n(-c2cccc(Cl)c2)c1=O ZINC000096281312 568718832 /nfs/dbraw/zinc/71/88/32/568718832.db2.gz PUQVCHPWRIMCIA-HNNXBMFYSA-N 0 0 406.873 3.798 50 30 HHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418552 568718987 /nfs/dbraw/zinc/71/89/87/568718987.db2.gz HUXXNQZHJJULEK-ZHACJKMWSA-N 0 0 402.429 3.818 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCCCCC1 ZINC000012421096 568720638 /nfs/dbraw/zinc/72/06/38/568720638.db2.gz UXDHYQLOZZCMGU-UHFFFAOYSA-N 0 0 414.531 3.768 50 30 HHEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)Nc1cccc(OC)c1)C2 ZINC000096309632 568724010 /nfs/dbraw/zinc/72/40/10/568724010.db2.gz OTGUNNXBIRNKQE-HSZRJFAPSA-N 0 0 423.517 3.644 50 30 biogenic HHEARN COc1cccc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)c1OC ZINC000019014892 568746926 /nfs/dbraw/zinc/74/69/26/568746926.db2.gz JWFLFCCMWBIVBY-UHFFFAOYSA-N 0 0 400.482 3.778 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1C#N ZINC000022005950 568764358 /nfs/dbraw/zinc/76/43/58/568764358.db2.gz MLDPTQXFSUXVHH-OGHNNQOOSA-N 0 0 401.532 3.793 50 30 HHEARN Cc1oc(NC(=O)[C@H](C)N2CCC[C@H](c3nc(C(F)(F)F)c[nH]3)C2)c(C#N)c1C ZINC000225537427 568772393 /nfs/dbraw/zinc/77/23/93/568772393.db2.gz LOQASHDHXMJCEC-AAEUAGOBSA-N 0 0 409.412 3.717 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC)cc1 ZINC000002484766 568775119 /nfs/dbraw/zinc/77/51/19/568775119.db2.gz DHKCZAPRZCAGJD-IBGZPJMESA-N 0 0 400.500 3.855 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccccc1OC ZINC000002625555 568789095 /nfs/dbraw/zinc/78/90/95/568789095.db2.gz HNEIHNMCUZCULT-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN CCCn1c2ccccc2nc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000002630722 568790808 /nfs/dbraw/zinc/79/08/08/568790808.db2.gz URSKZILGGPFGHW-UHFFFAOYSA-N 0 0 412.515 3.867 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3F)n2C)cc1 ZINC000002633902 568791582 /nfs/dbraw/zinc/79/15/82/568791582.db2.gz LDMNYVYZZKBJPC-UHFFFAOYSA-N 0 0 409.490 3.969 50 30 HHEARN Cc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2Cl)sc1C(=O)N(C)C ZINC000002760046 568806674 /nfs/dbraw/zinc/80/66/74/568806674.db2.gz BMCXPNRDTQIFLG-UHFFFAOYSA-N 0 0 412.298 3.954 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C ZINC000257358271 568818189 /nfs/dbraw/zinc/81/81/89/568818189.db2.gz SNMKPDYDNGYYEM-JRRAVPDASA-N 0 0 400.515 3.548 50 30 HHEARN CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C ZINC000257359199 568818399 /nfs/dbraw/zinc/81/83/99/568818399.db2.gz YYTXZDGNEUXQKG-CZSUYELMSA-N 0 0 410.576 3.758 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000005860989 568826288 /nfs/dbraw/zinc/82/62/88/568826288.db2.gz BBPCRZZFPMHVGJ-INIZCTEOSA-N 0 0 411.483 3.564 50 30 HHEARN CCOC(=O)N1CCC(N=Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012500177 568839096 /nfs/dbraw/zinc/83/90/96/568839096.db2.gz QPNIIEXYDUPYDF-UHFFFAOYSA-N 0 0 419.316 3.542 50 30 HHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1 ZINC000001889084 568839231 /nfs/dbraw/zinc/83/92/31/568839231.db2.gz OOOHMCCWJARUEY-ATVHPVEESA-N 0 0 412.492 3.503 50 30 HHEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000003556252 568862129 /nfs/dbraw/zinc/86/21/29/568862129.db2.gz CIQWJIGXBCNOBA-UHFFFAOYSA-N 0 0 423.498 3.756 50 30 HHEARN N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1 ZINC000003221437 568863553 /nfs/dbraw/zinc/86/35/53/568863553.db2.gz PBGHKOPADUWDLK-UHFFFAOYSA-N 0 0 408.439 3.504 50 30 HHEARN N#CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 ZINC000003628429 568864764 /nfs/dbraw/zinc/86/47/64/568864764.db2.gz OJEOWKOOCAQGRN-JOCHJYFZSA-N 0 0 405.479 3.904 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)c1 ZINC000057999354 568873586 /nfs/dbraw/zinc/87/35/86/568873586.db2.gz BGOUJHKTLDWGDB-MLSMKVKPSA-N 0 0 413.499 3.684 50 30 HHEARN COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000004027885 568878317 /nfs/dbraw/zinc/87/83/17/568878317.db2.gz UGMWRFLQZPETPD-SGECMWPBSA-N 0 0 404.547 3.554 50 30 biogenic HHEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCc1nc2ccccc2s1 ZINC000003332396 568882308 /nfs/dbraw/zinc/88/23/08/568882308.db2.gz UXPBACVNYXAOGV-UHFFFAOYSA-N 0 0 415.496 3.664 50 30 HHEARN COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000003348751 568885110 /nfs/dbraw/zinc/88/51/10/568885110.db2.gz CSJSTQGUZVRIQH-INIZCTEOSA-N 0 0 419.264 3.843 50 30 HHEARN N#Cc1cccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c1 ZINC000015398370 568885332 /nfs/dbraw/zinc/88/53/32/568885332.db2.gz WYPAVHFKOUVQBA-UHFFFAOYSA-N 0 0 423.538 3.760 50 30 HHEARN CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1OC ZINC000003410819 568898168 /nfs/dbraw/zinc/89/81/68/568898168.db2.gz CGNPFSOSSLIWMJ-OAHLLOKOSA-N 0 0 413.547 3.797 50 30 HHEARN CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(OC)cc1 ZINC000003442645 568904117 /nfs/dbraw/zinc/90/41/17/568904117.db2.gz MUOYMGQMQDKTMB-AWEZNQCLSA-N 0 0 407.499 3.965 50 30 HHEARN CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(OC)cc1 ZINC000003442648 568904121 /nfs/dbraw/zinc/90/41/21/568904121.db2.gz MUOYMGQMQDKTMB-CQSZACIVSA-N 0 0 407.499 3.965 50 30 HHEARN CN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccc(C#N)cc1F ZINC000058341896 568912913 /nfs/dbraw/zinc/91/29/13/568912913.db2.gz OPJMZRMWDMRECF-UHFFFAOYSA-N 0 0 423.469 3.799 50 30 HHEARN C=C(C)CN1c2ccccc2[C@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000001320646 568914289 /nfs/dbraw/zinc/91/42/89/568914289.db2.gz XRAXTILJVZJQIM-HXUWFJFHSA-N 0 0 400.272 3.832 50 30 HHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000004008727 568933161 /nfs/dbraw/zinc/93/31/61/568933161.db2.gz WYPURTSDVYYXOB-QFIPXVFZSA-N 0 0 414.465 3.896 50 30 HHEARN COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000001430134 568939601 /nfs/dbraw/zinc/93/96/01/568939601.db2.gz LALQTMLARQLMOK-RTBURBONSA-N 0 0 420.509 3.897 50 30 HHEARN Cn1c(SCC(=O)NCCC#N)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000012761622 568945822 /nfs/dbraw/zinc/94/58/22/568945822.db2.gz RCILGAPPTDFXIU-AWEZNQCLSA-N 0 0 417.604 3.817 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004183026 568949522 /nfs/dbraw/zinc/94/95/22/568949522.db2.gz XCSZIXCHDGKEGT-IBGZPJMESA-N 0 0 419.930 3.734 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nc2sccc2c1=O ZINC000012770604 568951667 /nfs/dbraw/zinc/95/16/67/568951667.db2.gz AAYCCYYTGAPXQR-AWEZNQCLSA-N 0 0 411.552 3.710 50 30 HHEARN C/C(=N/OC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C=C(C)C1=O)c1ccccc1 ZINC000004263238 568955864 /nfs/dbraw/zinc/95/58/64/568955864.db2.gz BRYBHYRWFPXBHN-DFLNSMJDSA-N 0 0 408.479 3.978 50 30 HHEARN C=CCN(C(=O)Cc1ccc(OC)c(OC)c1OC)c1nc2c(s1)CCCC2 ZINC000012782872 568958689 /nfs/dbraw/zinc/95/86/89/568958689.db2.gz KBQVBOBLRMCJDQ-UHFFFAOYSA-N 0 0 402.516 3.809 50 30 HHEARN C=CCN1C=C(OC(=O)c2ccccc2Br)c2ccccc2S1(=O)=O ZINC000015669483 568961017 /nfs/dbraw/zinc/96/10/17/568961017.db2.gz UNJSUQNZANXXDH-UHFFFAOYSA-N 0 0 420.284 3.795 50 30 HHEARN C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC ZINC000005875813 568965892 /nfs/dbraw/zinc/96/58/92/568965892.db2.gz DPQLIJBLLLEKMZ-HNEYUBDGSA-N 0 0 419.499 3.810 50 30 HHEARN N#Cc1cccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 ZINC000008190399 568981229 /nfs/dbraw/zinc/98/12/29/568981229.db2.gz MEHHECFRYVHDLF-UHFFFAOYSA-N 0 0 412.492 3.786 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000001450381 568986099 /nfs/dbraw/zinc/98/60/99/568986099.db2.gz WFXJSJUBBOKHCB-LJQANCHMSA-N 0 0 422.872 3.600 50 30 HHEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 ZINC000010059137 568987871 /nfs/dbraw/zinc/98/78/71/568987871.db2.gz KVQJJCQXZXGJJJ-QGZVFWFLSA-N 0 0 424.703 3.604 50 30 HHEARN C[C@@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000012819906 568991826 /nfs/dbraw/zinc/99/18/26/568991826.db2.gz VIAWBGSTPMYKED-MRXNPFEDSA-N 0 0 401.470 3.949 50 30 HHEARN C=CCn1c(CN(C)Cc2cn(C)nc2C)nnc1SCc1cccc(F)c1 ZINC000012041457 568993186 /nfs/dbraw/zinc/99/31/86/568993186.db2.gz HNGWJAIWNSSAKN-UHFFFAOYSA-N 0 0 400.527 3.569 50 30 HHEARN C=CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1cccc(C)c1 ZINC000012217483 568993986 /nfs/dbraw/zinc/99/39/86/568993986.db2.gz AWYTVMMCABREHP-UHFFFAOYSA-N 0 0 422.510 3.724 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CC=C(c3ccccc3)CC2)c1C#N ZINC000008377442 568995992 /nfs/dbraw/zinc/99/59/92/568995992.db2.gz GLGOLSSAKSJCLI-JOCHJYFZSA-N 0 0 418.541 3.883 50 30 HHEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)CSC3=O)sc2C1 ZINC000008390813 568997023 /nfs/dbraw/zinc/99/70/23/568997023.db2.gz SVONZWNWJDILPN-NSHDSACASA-N 0 0 405.545 3.795 50 30 HHEARN C=CCN(C(=O)CN1C(=O)COc2ccccc21)c1nc(-c2ccccc2)cs1 ZINC000014723736 569003548 /nfs/dbraw/zinc/00/35/48/569003548.db2.gz WTGPPWGZEFGJOS-UHFFFAOYSA-N 0 0 405.479 3.755 50 30 HHEARN C=C(Cl)CSc1nnc(CNC(=O)c2cncs2)n1-c1ccc(OC)cc1 ZINC000014970035 569004111 /nfs/dbraw/zinc/00/41/11/569004111.db2.gz DKKULQSGEBWRBQ-UHFFFAOYSA-N 0 0 421.935 3.507 50 30 HHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccncc1 ZINC000016788614 569005448 /nfs/dbraw/zinc/00/54/48/569005448.db2.gz OLOWYGFFSQGTQY-UHFFFAOYSA-N 0 0 401.442 3.925 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2C)CC1=O ZINC000016903092 569005506 /nfs/dbraw/zinc/00/55/06/569005506.db2.gz BOKOJBZYOPNUKA-WOJBJXKFSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CCCCCC1)CCC3 ZINC000000630234 569005844 /nfs/dbraw/zinc/00/58/44/569005844.db2.gz NOIYKMZUBZBLEP-UHFFFAOYSA-N 0 0 403.573 3.627 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N ZINC000000643439 569005927 /nfs/dbraw/zinc/00/59/27/569005927.db2.gz JIPOLPUMXYZSLY-UHFFFAOYSA-N 0 0 405.483 3.646 50 30 HHEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)SC1=S ZINC000001001113 569006229 /nfs/dbraw/zinc/00/62/29/569006229.db2.gz HMUDDJZRQALSGS-XYOKQWHBSA-N 0 0 400.319 3.941 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C)s2)C1=O ZINC000001079709 569006278 /nfs/dbraw/zinc/00/62/78/569006278.db2.gz KAYXSDUAXZKGKY-GOSISDBHSA-N 0 0 406.301 3.812 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)C(=O)NC1=S ZINC000001175927 569006390 /nfs/dbraw/zinc/00/63/90/569006390.db2.gz KMHYHSUMQAZRCE-OQLLNIDSSA-N 0 0 417.893 3.699 50 30 HHEARN COc1ccccc1N1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1 ZINC000001221141 569006522 /nfs/dbraw/zinc/00/65/22/569006522.db2.gz MKQFOIISYATFRG-UHFFFAOYSA-N 0 0 418.537 3.704 50 30 HHEARN C=CCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001442458 569006632 /nfs/dbraw/zinc/00/66/32/569006632.db2.gz LTTPSVKYLBHXSR-GOSISDBHSA-N 0 0 413.861 3.701 50 30 HHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002241629 569007133 /nfs/dbraw/zinc/00/71/33/569007133.db2.gz BUMQAXHNJZUOQF-UHFFFAOYSA-N 0 0 400.529 3.856 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nnc1-c1cnccn1 ZINC000002375036 569007170 /nfs/dbraw/zinc/00/71/70/569007170.db2.gz MKYRNQDDDXISRB-UHFFFAOYSA-N 0 0 402.483 3.805 50 30 HHEARN COc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1ccc(CC#N)cc1 ZINC000012847145 569010176 /nfs/dbraw/zinc/01/01/76/569010176.db2.gz SXKFZYZQXKTPHU-UHFFFAOYSA-N 0 0 416.680 3.945 50 30 HHEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1Cl)N(C)C ZINC000012938373 569028059 /nfs/dbraw/zinc/02/80/59/569028059.db2.gz FUDSSPAICQFQBB-HNAYVOBHSA-N 0 0 423.904 3.778 50 30 HHEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1Cl)N(C)C ZINC000012938392 569028061 /nfs/dbraw/zinc/02/80/61/569028061.db2.gz FUDSSPAICQFQBB-BEFAXECRSA-N 0 0 423.904 3.778 50 30 HHEARN COc1ccc(C2=NN(C(=O)CNc3cccc(C#N)c3)[C@H](c3ccco3)C2)cc1 ZINC000006250062 569034682 /nfs/dbraw/zinc/03/46/82/569034682.db2.gz XIQDKIYKRMAVET-NRFANRHFSA-N 0 0 400.438 3.950 50 30 HHEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCC(C)CC4)CC3)c2cc1OC ZINC000035457511 569037833 /nfs/dbraw/zinc/03/78/33/569037833.db2.gz WLPOYDVDZWTYRQ-UHFFFAOYSA-N 0 0 422.529 3.599 50 30 HHEARN N#Cc1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2 ZINC000035535099 569043568 /nfs/dbraw/zinc/04/35/68/569043568.db2.gz VWYKKPRIPMJBEP-UHFFFAOYSA-N 0 0 414.962 3.913 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1 ZINC000006362258 569045938 /nfs/dbraw/zinc/04/59/38/569045938.db2.gz PGQLECATRJZSOA-UHFFFAOYSA-N 0 0 419.481 3.534 50 30 HHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(C)cc2)c2ccccc21 ZINC000001889253 569057033 /nfs/dbraw/zinc/05/70/33/569057033.db2.gz ZGZLDYHWXUMNFS-VXPUYCOJSA-N 0 0 404.466 3.827 50 30 HHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000006563157 569066110 /nfs/dbraw/zinc/06/61/10/569066110.db2.gz TTXSEWKVPTUVLG-GOSISDBHSA-N 0 0 410.451 3.803 50 30 HHEARN C=CCn1c(S[C@@H](C(=O)NC(=O)NC)c2ccccc2)nnc1C1CCCCC1 ZINC000006586709 569067767 /nfs/dbraw/zinc/06/77/67/569067767.db2.gz UKIPHYIYXGUYJV-QGZVFWFLSA-N 0 0 413.547 3.801 50 30 HHEARN COc1ccc(Br)cc1CN(C)C(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000006639948 569078084 /nfs/dbraw/zinc/07/80/84/569078084.db2.gz PXGYNXWPUYWZCH-UHFFFAOYSA-N 0 0 416.275 3.582 50 30 HHEARN C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC[C@H]1CCCO1 ZINC000006658732 569083490 /nfs/dbraw/zinc/08/34/90/569083490.db2.gz FGSPDRWIEOFUAA-YNRUKEMPSA-N 0 0 417.531 3.516 50 30 HHEARN Cn1c2ccccc2nc1[C@@H](C#N)c1cnn(Cc2ccc(F)cc2)c(=O)c1Cl ZINC000006664845 569085960 /nfs/dbraw/zinc/08/59/60/569085960.db2.gz JCZQZZGDKIRSDQ-HNNXBMFYSA-N 0 0 407.836 3.626 50 30 HHEARN C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1 ZINC000006748089 569108493 /nfs/dbraw/zinc/10/84/93/569108493.db2.gz UHOKASKDFMBXAQ-UHFFFAOYSA-N 0 0 409.920 3.997 50 30 HHEARN CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CC)S(=O)(=O)c2ccccc21 ZINC000006748144 569108553 /nfs/dbraw/zinc/10/85/53/569108553.db2.gz FDHGHQGHLJHPNW-UHFFFAOYSA-N 0 0 413.495 3.996 50 30 HHEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006754811 569111061 /nfs/dbraw/zinc/11/10/61/569111061.db2.gz KDEHANSVVQHYSC-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1 ZINC000006755533 569112140 /nfs/dbraw/zinc/11/21/40/569112140.db2.gz JTPDDYGVTPHNIV-YSURURNPSA-N 0 0 406.490 3.911 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000006760518 569113509 /nfs/dbraw/zinc/11/35/09/569113509.db2.gz GLXFNOMDCDMIRL-BHGWPJFGSA-N 0 0 400.442 3.888 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006812723 569136588 /nfs/dbraw/zinc/13/65/88/569136588.db2.gz HYCSXHSMNDFCNL-QFBILLFUSA-N 0 0 412.511 3.571 50 30 HHEARN COc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(C#N)cc3F)CC2)no1 ZINC000065077030 569170544 /nfs/dbraw/zinc/17/05/44/569170544.db2.gz HSVBZDNCKSVKBE-UHFFFAOYSA-N 0 0 406.417 3.776 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 ZINC000006932945 569184570 /nfs/dbraw/zinc/18/45/70/569184570.db2.gz CITCPPVWQXNFKK-UHFFFAOYSA-N 0 0 410.547 3.987 50 30 HHEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000013123741 569211229 /nfs/dbraw/zinc/21/12/29/569211229.db2.gz DGPUBDXPSOYZDD-MRXNPFEDSA-N 0 0 408.380 3.726 50 30 HHEARN N#Cc1cccnc1NCc1cccc(C(=O)N[C@H]2c3ccccc3CC[C@@H]2CO)c1 ZINC000170611724 569245560 /nfs/dbraw/zinc/24/55/60/569245560.db2.gz VWFWXZRKTPIDAS-FYYLOGMGSA-N 0 0 412.493 3.591 50 30 HHEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C1 ZINC000014626682 569260845 /nfs/dbraw/zinc/26/08/45/569260845.db2.gz LPRIQLNMXHCTIS-KBPBESRZSA-N 0 0 403.529 3.539 50 30 HHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000016741554 569261944 /nfs/dbraw/zinc/26/19/44/569261944.db2.gz XOTQIRWXJJCPAF-UHFFFAOYSA-N 0 0 422.872 3.918 50 30 HHEARN CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)cc2)cc1 ZINC000003410513 569278486 /nfs/dbraw/zinc/27/84/86/569278486.db2.gz HJQVRVDYMSAUGU-UHFFFAOYSA-N 0 0 418.453 3.901 50 30 HHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006381458 569279886 /nfs/dbraw/zinc/27/98/86/569279886.db2.gz XXVOOXVVCXBTCK-HXUWFJFHSA-N 0 0 411.429 3.615 50 30 HHEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000252444274 569286012 /nfs/dbraw/zinc/28/60/12/569286012.db2.gz IVXLYRZRJSUCRG-OXQOHEQNSA-N 0 0 417.490 3.712 50 30 HHEARN COc1ccc(C(C)=NOCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000252642935 569318801 /nfs/dbraw/zinc/31/88/01/569318801.db2.gz ZRHOHVWIGHIAKJ-UHFFFAOYSA-N 0 0 413.499 3.895 50 30 HHEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002251314 569323971 /nfs/dbraw/zinc/32/39/71/569323971.db2.gz VSEDHUXFXXJKDJ-LQKURTRISA-N 0 0 420.476 3.979 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=S)[C@@H]2c1ccc(Br)cc1 ZINC000002259032 569325002 /nfs/dbraw/zinc/32/50/02/569325002.db2.gz HSNSPYAXXXDITF-CYBMUJFWSA-N 0 0 407.333 3.663 50 30 HHEARN C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3 ZINC000002282381 569364093 /nfs/dbraw/zinc/36/40/93/569364093.db2.gz KJZFONKFNADUSI-UHFFFAOYSA-N 0 0 409.511 3.919 50 30 HHEARN COC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCN(C)C2 ZINC000002297426 569369563 /nfs/dbraw/zinc/36/95/63/569369563.db2.gz MMWKBYGDWWNRBD-UFWORHAWSA-N 0 0 409.305 3.741 50 30 HHEARN N#Cc1ccc(OCc2cccc(C(=O)N3NC(C(F)F)=C[C@@]3(O)C(F)F)c2)cc1 ZINC000000652556 569383950 /nfs/dbraw/zinc/38/39/50/569383950.db2.gz MZHVMNOOSCACKA-HXUWFJFHSA-N 0 0 421.350 3.558 50 30 HHEARN CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C#N)nc21 ZINC000000707457 569384215 /nfs/dbraw/zinc/38/42/15/569384215.db2.gz AVNNJTISUFOQHI-UHFFFAOYSA-N 0 0 402.483 3.992 50 30 HHEARN COCc1cc(C)nc(SCC(=O)Nc2nnc(-c3ccccc3)s2)c1C#N ZINC000008995978 569391143 /nfs/dbraw/zinc/39/11/43/569391143.db2.gz RULAGRKXTCRBJI-UHFFFAOYSA-N 0 0 411.512 3.657 50 30 HHEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009095788 569391623 /nfs/dbraw/zinc/39/16/23/569391623.db2.gz BAFXIRUSMPFQRQ-UHFFFAOYSA-N 0 0 408.483 3.829 50 30 HHEARN COc1ccc(NC(=O)CCc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1 ZINC000009486612 569393105 /nfs/dbraw/zinc/39/31/05/569393105.db2.gz HZSNSXMFEISFQK-UHFFFAOYSA-N 0 0 400.438 3.541 50 30 HHEARN Cc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1Cl ZINC000002408767 569396414 /nfs/dbraw/zinc/39/64/14/569396414.db2.gz DLVVLNCJIOUNLY-QGZVFWFLSA-N 0 0 420.900 3.869 50 30 HHEARN C[C@@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002420277 569398022 /nfs/dbraw/zinc/39/80/22/569398022.db2.gz XSRJOWHRMQXDBM-MLGOLLRUSA-N 0 0 411.849 3.919 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000012465980 569401621 /nfs/dbraw/zinc/40/16/21/569401621.db2.gz NPSRQPRPSGQYQR-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1cccc(Br)c1 ZINC000002463620 569433277 /nfs/dbraw/zinc/43/32/77/569433277.db2.gz RQYHRXGJSUTFGM-IAQYHMDHSA-N 0 0 421.316 3.827 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2ccncc2)c1 ZINC000045939544 571040527 /nfs/dbraw/zinc/04/05/27/571040527.db2.gz FPPIVXNKHSGEKW-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008687779 571101863 /nfs/dbraw/zinc/10/18/63/571101863.db2.gz CWRLJXYHSQAXQG-UHFFFAOYSA-N 0 0 413.609 3.620 50 30 HHEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008743638 571110967 /nfs/dbraw/zinc/11/09/67/571110967.db2.gz DSVMPONWIRSDCW-SELCWUDQSA-N 0 0 419.308 3.977 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)c1 ZINC000008772154 571117614 /nfs/dbraw/zinc/11/76/14/571117614.db2.gz RJSGUTSUGJLROV-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1cn2ccccc2c1C#N ZINC000040040006 571142239 /nfs/dbraw/zinc/14/22/39/571142239.db2.gz HRKVEQNSAINHES-OAQYLSRUSA-N 0 0 405.454 3.805 50 30 HHEARN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cn2ccccc2c1C#N ZINC000040040005 571142292 /nfs/dbraw/zinc/14/22/92/571142292.db2.gz HRKVEQNSAINHES-NRFANRHFSA-N 0 0 405.454 3.805 50 30 HHEARN C=CCN1c2ccc(NC(=O)COc3ccc(OC)cc3)cc2OCC(C)(C)C1=O ZINC000008958821 571181808 /nfs/dbraw/zinc/18/18/08/571181808.db2.gz GAPNNVBNOLJHLE-UHFFFAOYSA-N 0 0 410.470 3.650 50 30 HHEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OC)ccc3C2=O)c2cc(OC)ccc21 ZINC000008990843 571206913 /nfs/dbraw/zinc/20/69/13/571206913.db2.gz DWJMJWGJDIEFEU-ZVBGSRNCSA-N 0 0 407.422 3.838 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000009043012 571215212 /nfs/dbraw/zinc/21/52/12/571215212.db2.gz CPFJZCSMPZALDP-OAQYLSRUSA-N 0 0 409.482 3.927 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OCC(C)(C)C1=O ZINC000009171090 571233921 /nfs/dbraw/zinc/23/39/21/571233921.db2.gz ZPZLLJYZUMYZBV-UHFFFAOYSA-N 0 0 404.463 3.564 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Nc2ccccc2)s1 ZINC000009512033 571264293 /nfs/dbraw/zinc/26/42/93/571264293.db2.gz WZLRSHDGQQAJRO-UHFFFAOYSA-N 0 0 412.456 3.792 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1ccc(Cl)cc1Cl ZINC000009825852 571286371 /nfs/dbraw/zinc/28/63/71/571286371.db2.gz RKCIEEAWIJWLHW-UHFFFAOYSA-N 0 0 411.314 3.679 50 30 HHEARN CCCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)n[nH]c1=O ZINC000010269326 571298850 /nfs/dbraw/zinc/29/88/50/571298850.db2.gz BNUNGFQKQCZNIR-UHFFFAOYSA-N 0 0 416.551 3.507 50 30 HHEARN CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(C)=O ZINC000003188020 960476368 /nfs/dbraw/zinc/47/63/68/960476368.db2.gz HEKCPEAYUSNVIJ-DEDYPNTBSA-N 0 0 418.449 3.846 50 30 HHEARN COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O ZINC000003291934 960480710 /nfs/dbraw/zinc/48/07/10/960480710.db2.gz RZFRGTCAMDRPMQ-BGPOSVGRSA-N 0 0 412.438 3.962 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000003300530 960481395 /nfs/dbraw/zinc/48/13/95/960481395.db2.gz SKJMTTZTVHGDAY-CMDGGOBGSA-N 0 0 411.439 3.602 50 30 HHEARN COc1cc(C=CC(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1OCC#N ZINC000003375225 960487384 /nfs/dbraw/zinc/48/73/84/960487384.db2.gz JFCXSRZXYVXOQG-YCRREMRBSA-N 0 0 417.364 3.638 50 30 HHEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000004917116 960628262 /nfs/dbraw/zinc/62/82/62/960628262.db2.gz FSIRKMCLYFZIJB-HXUWFJFHSA-N 0 0 404.426 3.596 50 30 HHEARN COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(CCC#N)c3ccccc23)cc1 ZINC000006653449 960940718 /nfs/dbraw/zinc/94/07/18/960940718.db2.gz FSLRJLXSVSBRCS-MDWZMJQESA-N 0 0 416.481 3.674 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)c1C ZINC000006683557 960942822 /nfs/dbraw/zinc/94/28/22/960942822.db2.gz AVGCYVPSYSSKIQ-CLFYSBASSA-N 0 0 408.454 3.641 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(OC)c(OCC)c2)C1=O ZINC000007332349 961134052 /nfs/dbraw/zinc/13/40/52/961134052.db2.gz HCWWECDGPIDDOW-RGEXLXHISA-N 0 0 409.438 3.921 50 30 HHEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(COc2cccc3cnccc32)on1 ZINC000012207476 962253627 /nfs/dbraw/zinc/25/36/27/962253627.db2.gz CJNSFZSNAJTPCY-MRXNPFEDSA-N 0 0 407.470 3.803 50 30 HHEARN CCNC(=O)COc1ccc(/C=C2\CSc3c(F)cccc3C2=O)cc1OC ZINC000014199612 962442904 /nfs/dbraw/zinc/44/29/04/962442904.db2.gz HTFKTHLDYJMPMX-NTEUORMPSA-N 0 0 401.459 3.721 50 30 HHEARN C[C@@H]1C[C@H]1c1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)o1 ZINC000016233130 962986483 /nfs/dbraw/zinc/98/64/83/962986483.db2.gz JUNJHQYKPLNKHM-QPGDCOPXSA-N 0 0 413.499 3.526 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1C ZINC000033783480 966413040 /nfs/dbraw/zinc/41/30/40/966413040.db2.gz QEPHXOXDOSVTDH-HJWRWDBZSA-N 0 0 413.470 3.756 50 30 HHEARN O=C(/C=C/c1ccc(OCCN2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000079105042 969031685 /nfs/dbraw/zinc/03/16/85/969031685.db2.gz CBNOLHMDJOEDAU-LREOWRDNSA-N 0 0 416.861 3.855 50 30 HHEARN CCCCCCOc1ccc(CN=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC000254346615 970570309 /nfs/dbraw/zinc/57/03/09/970570309.db2.gz BBJJPXRXYZXVGQ-UHFFFAOYSA-N 0 0 420.491 3.647 50 30 HHEARN O=c1c2cc(Sc3ccccc3[N+](=O)[O-])sc2ncn1N=Cc1ccccn1 ZINC000254382729 970570751 /nfs/dbraw/zinc/57/07/51/970570751.db2.gz XOAUUADUOARLHR-UHFFFAOYSA-N 0 0 409.452 3.795 50 30 HHEARN COc1ccc(C=c2sc3c(C#N)cc(C(=O)c4ccc(Cl)cc4)n3c2=O)cc1 ZINC000254447454 970573363 /nfs/dbraw/zinc/57/33/63/970573363.db2.gz CKXDRIYIXJULSE-UHFFFAOYSA-N 0 0 420.877 3.673 50 30 HHEARN C=CCOc1ccccc1C=c1sc2nc(-c3ccc(OCCC)cc3)nn2c1=O ZINC000254577149 970575441 /nfs/dbraw/zinc/57/54/41/970575441.db2.gz JGVOXXFQVLVNDL-UHFFFAOYSA-N 0 0 419.506 3.719 50 30 HHEARN COCCN=c1scc(-c2cc(OC)ccc2OC)n1N=C1CCc2ccccc21 ZINC000254705842 970576740 /nfs/dbraw/zinc/57/67/40/970576740.db2.gz GCZATHNGQQVNMZ-UHFFFAOYSA-N 0 0 423.538 3.980 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000254772226 970579584 /nfs/dbraw/zinc/57/95/84/970579584.db2.gz VICCVQAWWAWAEG-RBUKOAKNSA-N 0 0 414.552 3.527 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254839103 970581564 /nfs/dbraw/zinc/58/15/64/970581564.db2.gz ZXGSCJFAKUUTQZ-UHFFFAOYSA-N 0 0 412.902 3.772 50 30 HHEARN N#Cc1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1OC(F)F ZINC000001454294 132246300 /nfs/dbraw/zinc/24/63/00/132246300.db2.gz TVRUFAUONUAUNW-UHFFFAOYSA-N 0 0 406.433 3.818 50 30 HHEARN N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(-c2ccccn2)nc1N1CCOCC1 ZINC000004090013 132270751 /nfs/dbraw/zinc/27/07/51/132270751.db2.gz QLNABUAQOLAWJO-UHFFFAOYSA-N 0 0 411.387 3.933 50 30 HHEARN C[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C#N ZINC000010728253 132346429 /nfs/dbraw/zinc/34/64/29/132346429.db2.gz BMRPZMFOLUDPRR-HNNXBMFYSA-N 0 0 422.441 3.641 50 30 HHEARN CC(C)c1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000019851409 132470069 /nfs/dbraw/zinc/47/00/69/132470069.db2.gz LMMSCJMQRKXZQB-UHFFFAOYSA-N 0 0 418.541 3.890 50 30 HHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1 ZINC000021725415 518328006 /nfs/dbraw/zinc/32/80/06/518328006.db2.gz PKDSBMNZJANLIG-INIZCTEOSA-N 0 0 400.463 3.968 50 30 HHEARN C/N=C1\S/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1C ZINC000008742480 518573395 /nfs/dbraw/zinc/57/33/95/518573395.db2.gz DRRHUARQHWMFHM-MNTGGVIJSA-N 0 0 423.279 3.614 50 30 HHEARN C=C(Br)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000018177342 518584336 /nfs/dbraw/zinc/58/43/36/518584336.db2.gz OILFYDPXNQCVCG-UHFFFAOYSA-N 0 0 424.364 3.642 50 30 HHEARN C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1nc(-c2ccccc2)cs1 ZINC000101099524 518729950 /nfs/dbraw/zinc/72/99/50/518729950.db2.gz GHHPNYASHLZWBJ-QZTJIDSGSA-N 0 0 423.538 3.894 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CCN1C(=O)c2ccc(C)cc2C1=O ZINC000022574636 518779695 /nfs/dbraw/zinc/77/96/95/518779695.db2.gz HYSLTCSZBFGQAV-UHFFFAOYSA-N 0 0 402.903 3.911 50 30 HHEARN C=CCN(Cc1nc2cc(S(N)(=O)=O)ccc2n1CCCC)Cc1ccccc1 ZINC000023148312 518801020 /nfs/dbraw/zinc/80/10/20/518801020.db2.gz POVHXWYLBZTZRE-UHFFFAOYSA-N 0 0 412.559 3.672 50 30 HHEARN C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCC(C)CC1 ZINC000035991783 518839086 /nfs/dbraw/zinc/83/90/86/518839086.db2.gz XMHBHKHLSOUXEB-NRFANRHFSA-N 0 0 415.509 3.627 50 30 HHEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCCO)cc1Br ZINC000022195841 518852382 /nfs/dbraw/zinc/85/23/82/518852382.db2.gz DLNQMQOBNFGRHI-SFHVURJKSA-N 0 0 403.276 3.573 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2OCC(C)(C)C1=O ZINC000008959526 518874133 /nfs/dbraw/zinc/87/41/33/518874133.db2.gz ILQOLRBZPTUGFB-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 ZINC000046058935 518932764 /nfs/dbraw/zinc/93/27/64/518932764.db2.gz IVKCIPKYUSNYTI-UHFFFAOYSA-N 0 0 416.524 3.651 50 30 HHEARN C=CCOc1ccc(C(=O)Nc2c3ccccc3oc2C(=O)N2CCOCC2)cc1 ZINC000032421059 519028797 /nfs/dbraw/zinc/02/87/97/519028797.db2.gz JEUGCEIGVBTLHK-UHFFFAOYSA-N 0 0 406.438 3.722 50 30 HHEARN C=CCn1c(CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 ZINC000013030847 519176797 /nfs/dbraw/zinc/17/67/97/519176797.db2.gz WNIGVBOWNMCRKN-UHFFFAOYSA-N 0 0 409.486 3.611 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)n[nH]c1=S ZINC000024831437 519193493 /nfs/dbraw/zinc/19/34/93/519193493.db2.gz SPTZUKXLLKVRSN-UHFFFAOYSA-N 0 0 416.488 3.643 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(-n4ccnc4)cc3)n2)n[nH]c1=S ZINC000030689436 519193835 /nfs/dbraw/zinc/19/38/35/519193835.db2.gz UHUVZLLXAQZJKK-UHFFFAOYSA-N 0 0 423.527 3.612 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1 ZINC000009236649 519220659 /nfs/dbraw/zinc/22/06/59/519220659.db2.gz GEJZMVDCZYTKIJ-UHFFFAOYSA-N 0 0 424.482 3.599 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(C)cc2c1=O ZINC000016213707 519226201 /nfs/dbraw/zinc/22/62/01/519226201.db2.gz KUWUBDVBPLEOIS-UHFFFAOYSA-N 0 0 416.484 3.591 50 30 HHEARN C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000023175113 519240729 /nfs/dbraw/zinc/24/07/29/519240729.db2.gz UZQBOCBBGUATMY-MRXNPFEDSA-N 0 0 405.589 3.956 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)N2CCC[C@@H](C)C2)nc2cc(Cl)ccc2c1=O ZINC000032911042 519254930 /nfs/dbraw/zinc/25/49/30/519254930.db2.gz WTKYIMCOOSRVLF-ZIAGYGMSSA-N 0 0 405.951 3.975 50 30 HHEARN CCCCCCCCCC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1ccc(C)cc1 ZINC000102084680 519975747 /nfs/dbraw/zinc/97/57/47/519975747.db2.gz VIJHZZMYFICAEU-HXUWFJFHSA-N 0 0 401.551 3.791 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000053368355 520071991 /nfs/dbraw/zinc/07/19/91/520071991.db2.gz HGMFRPHLEBVIAV-UHFFFAOYSA-N 0 0 409.534 3.636 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C ZINC000033936461 520211730 /nfs/dbraw/zinc/21/17/30/520211730.db2.gz JCPUYIVWTASPNE-DJKXOVBDSA-N 0 0 411.498 3.561 50 30 HHEARN CC1(C)CC(=O)C(C2(C3C(=O)CC(C)(C)CC3=O)c3ccccc3NC2=O)C(=O)C1 ZINC000100717154 520252747 /nfs/dbraw/zinc/25/27/47/520252747.db2.gz OSRRIZJCIWNFAH-XMMPIXPASA-N 0 0 409.482 3.652 50 30 HHEARN CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)[C@@H]1C#N ZINC000225494988 520326023 /nfs/dbraw/zinc/32/60/23/520326023.db2.gz LENMCEWCHVFNGJ-LEWJYISDSA-N 0 0 403.482 3.783 50 30 HHEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000020893977 520568152 /nfs/dbraw/zinc/56/81/52/520568152.db2.gz WLAWOEXQGGZTCF-UHFFFAOYSA-N 0 0 413.495 3.914 50 30 HHEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1)O[C@H](C)C2 ZINC000007712989 520789338 /nfs/dbraw/zinc/78/93/38/520789338.db2.gz LWJVBTAUKRGTNX-YCABEKBOSA-N 0 0 409.482 3.772 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccncc1 ZINC000021152668 521513962 /nfs/dbraw/zinc/51/39/62/521513962.db2.gz MZRGXDOZGMLBSB-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000001108113 521516867 /nfs/dbraw/zinc/51/68/67/521516867.db2.gz HFSOIBRZUCDSQW-PGAZUGQPSA-N 0 0 423.468 3.835 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019313851 522883360 /nfs/dbraw/zinc/88/33/60/522883360.db2.gz JHGDVEJWBIFNBE-HXOBKFHXSA-N 0 0 417.461 3.950 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036257200 522897492 /nfs/dbraw/zinc/89/74/92/522897492.db2.gz YXNCUPXYOFYMLU-MHWRWJLKSA-N 0 0 401.415 3.693 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000008744096 522956641 /nfs/dbraw/zinc/95/66/41/522956641.db2.gz AQMOEBANJSZVKB-IBGZPJMESA-N 0 0 422.462 3.636 50 30 HHEARN CCc1cc(=O)oc2cc(Oc3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)ccc12 ZINC000032923286 523744560 /nfs/dbraw/zinc/74/45/60/523744560.db2.gz UWHKEEVGXZTADZ-MRXNPFEDSA-N 0 0 415.405 3.871 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccccc2C)NCc2c(C)nn(C)c2C)cc1 ZINC000032972675 524379712 /nfs/dbraw/zinc/37/97/12/524379712.db2.gz ZTQLOBAEFIREHP-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3c(c(Cl)c2)OCO3)c1 ZINC000021447509 524408099 /nfs/dbraw/zinc/40/80/99/524408099.db2.gz XDCWVUPBFFFPCK-UHFFFAOYSA-N 0 0 414.845 3.789 50 30 HHEARN Cc1cccc(N(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000020486742 524521866 /nfs/dbraw/zinc/52/18/66/524521866.db2.gz BWFHCYGRPWDEEO-UHFFFAOYSA-N 0 0 422.919 3.961 50 30 HHEARN COc1cccc(/C=C/c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)c1 ZINC000032123790 525764693 /nfs/dbraw/zinc/76/46/93/525764693.db2.gz JIOPSZRRPNIZIQ-NUQYTELCSA-N 0 0 414.465 3.511 50 30 biogenic HHEARN C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000040134667 525991905 /nfs/dbraw/zinc/99/19/05/525991905.db2.gz ZKQUCUHJKIFARU-GTOLFZDISA-N 0 0 417.556 3.619 50 30 HHEARN Cc1ccc(C(=O)ON2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000100913529 526238486 /nfs/dbraw/zinc/23/84/86/526238486.db2.gz GJMWAFKGRXSBKU-MYNGYRLFSA-N 0 0 409.441 3.959 50 30 HHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000023885072 526274960 /nfs/dbraw/zinc/27/49/60/526274960.db2.gz CLRVNOUEDXWILB-UHFFFAOYSA-N 0 0 407.562 3.995 50 30 HHEARN Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12 ZINC000020756420 526291994 /nfs/dbraw/zinc/29/19/94/526291994.db2.gz VSYKDZOBACWREW-UHFFFAOYSA-N 0 0 412.486 3.767 50 30 biogenic HHEARN N#CC1(c2ccccc2)CCN(C(=O)c2cnc(O[C@H]3CCOC3)c(Cl)c2)CC1 ZINC000244909712 526438534 /nfs/dbraw/zinc/43/85/34/526438534.db2.gz ASJQSGMZGBSEKH-SFHVURJKSA-N 0 0 411.889 3.600 50 30 HHEARN N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccccc1 ZINC000007295154 526449746 /nfs/dbraw/zinc/44/97/46/526449746.db2.gz HCECXMLLRPARIP-UHFFFAOYSA-N 0 0 404.466 3.628 50 30 HHEARN N#CCCN1CCN(C(=NC(=O)c2cccc(F)c2)Nc2ccccc2Cl)CC1 ZINC000033251303 526459447 /nfs/dbraw/zinc/45/94/47/526459447.db2.gz XFBIPYMTLLQEAY-UHFFFAOYSA-N 0 0 413.884 3.619 50 30 HHEARN N#CCCn1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)c2ccccc21 ZINC000007899879 526465901 /nfs/dbraw/zinc/46/59/01/526465901.db2.gz LTDVLGWVXHIFLZ-CMDGGOBGSA-N 0 0 418.522 3.614 50 30 HHEARN N#Cc1cc2c(N)c(C(=O)NCC(c3ccccc3)c3ccccc3)sc2nc1N ZINC000020057990 526579041 /nfs/dbraw/zinc/57/90/41/526579041.db2.gz KBMJKACKILNOQQ-UHFFFAOYSA-N 0 0 413.506 3.894 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1 ZINC000007976079 526635532 /nfs/dbraw/zinc/63/55/32/526635532.db2.gz CQOIMTDAOHSDPZ-UHFFFAOYSA-N 0 0 408.845 3.785 50 30 HHEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1cccc([N+](=O)[O-])c1 ZINC000017163092 527128558 /nfs/dbraw/zinc/12/85/58/527128558.db2.gz JXACHJBCAQDUAA-UHFFFAOYSA-N 0 0 411.377 3.699 50 30 HHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCCc1ccccc1 ZINC000020575630 527139150 /nfs/dbraw/zinc/13/91/50/527139150.db2.gz DFXWXQAHJFMPBV-HKWRFOASSA-N 0 0 424.547 3.955 50 30 HHEARN Cn1ncc2c1CCC[C@@H]2Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-] ZINC000032830004 527579737 /nfs/dbraw/zinc/57/97/37/527579737.db2.gz LNGRMVZZLKMVML-SFHVURJKSA-N 0 0 416.441 3.942 50 30 HHEARN Cn1ncc2c1CCC[C@H]2Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-] ZINC000032830010 527580175 /nfs/dbraw/zinc/58/01/75/527580175.db2.gz LNGRMVZZLKMVML-GOSISDBHSA-N 0 0 416.441 3.942 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000095395313 527672095 /nfs/dbraw/zinc/67/20/95/527672095.db2.gz VAGGKSLPQWYIMU-IBGZPJMESA-N 0 0 422.872 3.600 50 30 HHEARN COc1ccc(/C(C)=N\OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000000708632 557065300 /nfs/dbraw/zinc/06/53/00/557065300.db2.gz ZRHOHVWIGHIAKJ-CFRMEGHHSA-N 0 0 413.499 3.895 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000001032637 557147868 /nfs/dbraw/zinc/14/78/68/557147868.db2.gz FLMDQVQCXGUYGM-SZNDQCEHSA-N 0 0 407.422 3.543 50 30 HHEARN O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)ccc1O)CCCC3 ZINC000001082944 557176019 /nfs/dbraw/zinc/17/60/19/557176019.db2.gz HWZDDTYQDZUCTK-DNTJNYDQSA-N 0 0 404.289 3.687 50 30 HHEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001180170 557230312 /nfs/dbraw/zinc/23/03/12/557230312.db2.gz UASKGFKQDIRLFQ-NRFANRHFSA-N 0 0 418.453 3.905 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000001439881 557263637 /nfs/dbraw/zinc/26/36/37/557263637.db2.gz STQPJPZIRQQOBU-OACQNMCBSA-N 0 0 407.426 3.826 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002055213 557302158 /nfs/dbraw/zinc/30/21/58/557302158.db2.gz IHTRZFUDWFIBQH-HXUWFJFHSA-N 0 0 409.482 3.806 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1 ZINC000002064250 557305295 /nfs/dbraw/zinc/30/52/95/557305295.db2.gz BLCVVPJISJZSBI-HSZRJFAPSA-N 0 0 419.477 3.982 50 30 HHEARN CCOC(=O)C1=C(C)NC(SCC#N)=C(C(=O)N(CC)CC)[C@H]1c1cccs1 ZINC000002745641 557376926 /nfs/dbraw/zinc/37/69/26/557376926.db2.gz AEMYWBFPLSQOIF-INIZCTEOSA-N 0 0 419.572 3.609 50 30 HHEARN CC(=O)N(Cc1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1)Cc1ccccc1 ZINC000002846011 557402743 /nfs/dbraw/zinc/40/27/43/557402743.db2.gz KQWSICXVKGFHGX-UHFFFAOYSA-N 0 0 403.442 3.921 50 30 HHEARN Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=N\n2cnnc2)cc1 ZINC000002889055 557423221 /nfs/dbraw/zinc/42/32/21/557423221.db2.gz DQMCYCGYRYDRGQ-CFRMEGHHSA-N 0 0 400.866 3.597 50 30 HHEARN COc1ccccc1OCCOc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1 ZINC000002977372 557433546 /nfs/dbraw/zinc/43/35/46/557433546.db2.gz AZNHAGKUPVHKAU-AUEPDCJTSA-N 0 0 407.257 3.934 50 30 HHEARN CN1O[C@H](COS(=O)(=O)c2ccc(Cl)cc2)CC12C1CC3CC(C1)CC2C3 ZINC000003096577 557446013 /nfs/dbraw/zinc/44/60/13/557446013.db2.gz GGENMVONKZAQHL-MPHDIFKYSA-N 0 0 411.951 3.876 50 30 HHEARN O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1Nc1cccc(C(F)(F)F)c1 ZINC000004008118 557504814 /nfs/dbraw/zinc/50/48/14/557504814.db2.gz APDVWPPTAYPKPP-UHFFFAOYSA-N 0 0 402.372 3.740 50 30 HHEARN C=CCOc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000004048036 557507762 /nfs/dbraw/zinc/50/77/62/557507762.db2.gz LUVRDFIEGGIYHO-DJKKODMXSA-N 0 0 407.224 3.772 50 30 HHEARN CCOc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004170830 557523915 /nfs/dbraw/zinc/52/39/15/557523915.db2.gz ROHHVYAUVWCJSQ-XMSQKQJNSA-N 0 0 411.498 3.775 50 30 HHEARN COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1sc2ccccc2c1Cl ZINC000004210563 557528879 /nfs/dbraw/zinc/52/88/79/557528879.db2.gz YKPHOVVIBBQVIK-ZVBGSRNCSA-N 0 0 419.915 3.950 50 30 HHEARN O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000004210000 557528887 /nfs/dbraw/zinc/52/88/87/557528887.db2.gz OVJSTTZWOGKZCV-HJGVJQNMSA-N 0 0 406.463 3.618 50 30 HHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2 ZINC000004360032 557546527 /nfs/dbraw/zinc/54/65/27/557546527.db2.gz RQLFGIZWNMSOHD-LJQANCHMSA-N 0 0 401.422 3.871 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1 ZINC000004700872 557583538 /nfs/dbraw/zinc/58/35/38/557583538.db2.gz MOBNREDNNBKCCB-SLNYWTKHSA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)c1 ZINC000004914134 557613248 /nfs/dbraw/zinc/61/32/48/557613248.db2.gz BTYUXGDRFAQNFD-KSSFIOAISA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000004986747 557621008 /nfs/dbraw/zinc/62/10/08/557621008.db2.gz IKAXMMKNSKDALU-WMZOPIPTSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1 ZINC000004986731 557621043 /nfs/dbraw/zinc/62/10/43/557621043.db2.gz LOZVIRKBVFJOFX-QAPCUYQASA-N 0 0 407.466 3.717 50 30 HHEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987375 557621391 /nfs/dbraw/zinc/62/13/91/557621391.db2.gz AOVIDPDUXIGEFK-AEFFLSMTSA-N 0 0 405.450 3.818 50 30 HHEARN CCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987379 557621394 /nfs/dbraw/zinc/62/13/94/557621394.db2.gz AOVIDPDUXIGEFK-SJLPKXTDSA-N 0 0 405.450 3.818 50 30 HHEARN CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@@H]1c1ccc(Br)cc1 ZINC000005020242 557626558 /nfs/dbraw/zinc/62/65/58/557626558.db2.gz OEXKLBJDXMKPJD-GFCCVEGCSA-N 0 0 406.305 3.612 50 30 HHEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3c(C)n[nH]c3C)N(C)C1=O)S2 ZINC000005022500 557626780 /nfs/dbraw/zinc/62/67/80/557626780.db2.gz JNDIRHNYJQLPCF-FESQGUELSA-N 0 0 401.517 3.639 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000005094358 557635107 /nfs/dbraw/zinc/63/51/07/557635107.db2.gz OFWFDDYGUPPEAZ-JOCHJYFZSA-N 0 0 419.481 3.705 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000005118808 557637157 /nfs/dbraw/zinc/63/71/57/557637157.db2.gz PHCWLLSJKPEIGF-NRFANRHFSA-N 0 0 409.482 3.791 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000005595693 557664084 /nfs/dbraw/zinc/66/40/84/557664084.db2.gz VSABBQOKGMBAPR-ICSRJNTNSA-N 0 0 411.429 3.592 50 30 HHEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccccc3)ccc2O1 ZINC000006160673 557692234 /nfs/dbraw/zinc/69/22/34/557692234.db2.gz YTMUEDRHVNYOJV-OHEPNIRZSA-N 0 0 419.477 3.767 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC ZINC000006820371 557725223 /nfs/dbraw/zinc/72/52/23/557725223.db2.gz TWJJRTIQLIZXQG-XJKSGUPXSA-N 0 0 413.420 3.986 50 30 HHEARN N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1ccccc1Cl ZINC000007001147 557733343 /nfs/dbraw/zinc/73/33/43/557733343.db2.gz SURMZQAPTXXMPL-UHFFFAOYSA-N 0 0 418.074 3.998 50 30 HHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000005800672 557796219 /nfs/dbraw/zinc/79/62/19/557796219.db2.gz JWJQGGWBRMSOFL-OAQYLSRUSA-N 0 0 400.434 3.874 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008738330 557803217 /nfs/dbraw/zinc/80/32/17/557803217.db2.gz GHFBWVJCQOLKSW-HXUWFJFHSA-N 0 0 404.422 3.852 50 30 HHEARN O=[N+]([O-])c1cccc(C=NNc2nnc3c4cc(Br)ccc4[nH]c3n2)c1 ZINC000008767303 557806381 /nfs/dbraw/zinc/80/63/81/557806381.db2.gz KZFZLVLYGVABCW-QGMBQPNBSA-N 0 0 412.207 3.623 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009046416 557820552 /nfs/dbraw/zinc/82/05/52/557820552.db2.gz RIHAHKQKKFQYJM-GOSISDBHSA-N 0 0 421.434 3.830 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OC ZINC000009271657 557834079 /nfs/dbraw/zinc/83/40/79/557834079.db2.gz LIFOSJNDXZHHAX-SFHVURJKSA-N 0 0 422.462 3.943 50 30 HHEARN Cc1cc(C)cc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)c1 ZINC000004384558 558483998 /nfs/dbraw/zinc/48/39/98/558483998.db2.gz AGVRGEDLKAWVFU-IBGZPJMESA-N 0 0 400.482 3.524 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1 ZINC000012970155 558488603 /nfs/dbraw/zinc/48/86/03/558488603.db2.gz KWUMUDRMQXETBO-GOSISDBHSA-N 0 0 401.484 3.680 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000013424103 558532275 /nfs/dbraw/zinc/53/22/75/558532275.db2.gz BQQKMBDDNGHZPN-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN CCCCc1c(C)nc(NN=C(C)c2ccc(I)cc2)[nH]c1=O ZINC000013548622 558538508 /nfs/dbraw/zinc/53/85/08/558538508.db2.gz QBKKNKYXHLWFQY-NHDPSOOVSA-N 0 0 424.286 3.862 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4F)CC3=O)n2)cc1OC ZINC000013552239 558539404 /nfs/dbraw/zinc/53/94/04/558539404.db2.gz JZZXSYWKMIJSQY-UHFFFAOYSA-N 0 0 411.458 3.683 50 30 HHEARN COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC ZINC000013564599 558540794 /nfs/dbraw/zinc/54/07/94/558540794.db2.gz BMRQWPOSVXJERL-OEAKJJBVSA-N 0 0 403.910 3.518 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843048 558597362 /nfs/dbraw/zinc/59/73/62/558597362.db2.gz CQLBYMWEUZXSQN-PTPABZONSA-N 0 0 414.508 3.542 50 30 HHEARN N#Cc1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c1CCCCC2 ZINC000004496280 558614984 /nfs/dbraw/zinc/61/49/84/558614984.db2.gz PZJSSDZJJZRDGP-UHFFFAOYSA-N 0 0 406.504 3.830 50 30 HHEARN CCCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000004518282 558642205 /nfs/dbraw/zinc/64/22/05/558642205.db2.gz YVKWTTAOAKOXQR-UHFFFAOYSA-N 0 0 400.504 3.704 50 30 HHEARN C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000072274857 558700914 /nfs/dbraw/zinc/70/09/14/558700914.db2.gz GZUOTJWQAQNYPV-FQEVSTJZSA-N 0 0 420.488 3.520 50 30 HHEARN O=S(=O)(N/N=C(\c1ccccc1)c1cccnc1)c1ccc(Br)cc1 ZINC000015746462 558751692 /nfs/dbraw/zinc/75/16/92/558751692.db2.gz ZHQTVEXZHNISDE-DYTRJAOYSA-N 0 0 416.300 3.575 50 30 HHEARN CCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000017082578 558814721 /nfs/dbraw/zinc/81/47/21/558814721.db2.gz GLLYEUQWZMUIMI-XKZIYDEJSA-N 0 0 402.907 3.995 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018038420 558829900 /nfs/dbraw/zinc/82/99/00/558829900.db2.gz QQBBAHFEJJAFNO-HXUWFJFHSA-N 0 0 415.405 3.768 50 30 HHEARN Cc1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000018115588 558831388 /nfs/dbraw/zinc/83/13/88/558831388.db2.gz GFEPUDBCBRBFDZ-UHFFFAOYSA-N 0 0 409.515 3.979 50 30 HHEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000013569333 558844482 /nfs/dbraw/zinc/84/44/82/558844482.db2.gz PJEBXRGVNXLMSX-IBGZPJMESA-N 0 0 420.446 3.963 50 30 HHEARN CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000004724190 558922935 /nfs/dbraw/zinc/92/29/35/558922935.db2.gz RQOKZHWFFVMODG-MFUYTVRRSA-N 0 0 400.272 3.676 50 30 HHEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000019639760 558947756 /nfs/dbraw/zinc/94/77/56/558947756.db2.gz ZBVOSRVUYAZOQL-HXUWFJFHSA-N 0 0 415.486 3.632 50 30 HHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000021799834 558951769 /nfs/dbraw/zinc/95/17/69/558951769.db2.gz FJQJFFCYPKMIJP-CMDGGOBGSA-N 0 0 420.494 3.506 50 30 HHEARN C#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(C(F)(F)F)cn3)o2)c1 ZINC000003126033 558994238 /nfs/dbraw/zinc/99/42/38/558994238.db2.gz DLRMNQIFJNGPLV-UHFFFAOYSA-N 0 0 404.373 3.863 50 30 HHEARN COCCN=C1Nc2ccccc2N[C@]12CCCN(C(=O)Nc1ccc(OC)cc1)C2 ZINC000097111108 558995252 /nfs/dbraw/zinc/99/52/52/558995252.db2.gz IKKSYPIGOFPPKE-QHCPKHFHSA-N 0 0 423.517 3.644 50 30 HHEARN CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccccc1 ZINC000013960434 559013591 /nfs/dbraw/zinc/01/35/91/559013591.db2.gz RDKTUYIZLLLYNB-LJQANCHMSA-N 0 0 422.510 3.534 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000086005698 559058048 /nfs/dbraw/zinc/05/80/48/559058048.db2.gz DVPDDQNCGICTPE-NRFANRHFSA-N 0 0 419.456 3.999 50 30 HHEARN CCCCCCCNC(=S)NC(=O)c1ccccc1I ZINC000097940377 559124474 /nfs/dbraw/zinc/12/44/74/559124474.db2.gz AXGCPDLXWSQCFB-UHFFFAOYSA-N 0 0 404.317 3.866 50 30 HHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100558548 559136507 /nfs/dbraw/zinc/13/65/07/559136507.db2.gz ZTDDRTJILKTRFB-DYESRHJHSA-N 0 0 411.498 3.718 50 30 HHEARN COc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1OCc1ccccc1 ZINC000100627064 559137074 /nfs/dbraw/zinc/13/70/74/559137074.db2.gz OCGGKTXWDVQFMT-NLRVBDNBSA-N 0 0 402.498 3.825 50 30 HHEARN COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 ZINC000100880605 559141544 /nfs/dbraw/zinc/14/15/44/559141544.db2.gz GAMNYFGZINSAQE-UDHVIVJUSA-N 0 0 420.465 3.956 50 30 HHEARN COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000100129443 559162298 /nfs/dbraw/zinc/16/22/98/559162298.db2.gz AHYNYFLNIHYHCC-GOEBONIOSA-N 0 0 424.884 3.824 50 30 HHEARN COc1cc(F)cc2sc(NC(=O)[C@H]3COCCN3C(=O)OC(C)(C)C)nc21 ZINC000328594068 559167138 /nfs/dbraw/zinc/16/71/38/559167138.db2.gz NMULXKLYPOPNRF-LLVKDONJSA-N 0 0 411.455 3.668 50 30 HHEARN COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(C#N)c3)n2)cc1F ZINC000098211434 559173013 /nfs/dbraw/zinc/17/30/13/559173013.db2.gz QKVUCKPCQSTSBY-UHFFFAOYSA-N 0 0 417.400 3.863 50 30 HHEARN Cc1ccc(NC(=O)CC#N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 ZINC000004865409 559193839 /nfs/dbraw/zinc/19/38/39/559193839.db2.gz NUGBMTOCZNUJOZ-UHFFFAOYSA-N 0 0 411.455 3.963 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000100439957 559200876 /nfs/dbraw/zinc/20/08/76/559200876.db2.gz BDDQJTVNXLKNNR-WOOAAIBNSA-N 0 0 401.378 3.616 50 30 HHEARN C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 ZINC000004943911 559214583 /nfs/dbraw/zinc/21/45/83/559214583.db2.gz IOEHHIRXLYNHDG-UHFFFAOYSA-N 0 0 409.442 3.591 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc(C)c(C)c2c1=O ZINC000005017268 559228582 /nfs/dbraw/zinc/22/85/82/559228582.db2.gz FBEIBUPCTMKRRU-UHFFFAOYSA-N 0 0 401.513 3.697 50 30 HHEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1O)sc1c2CCC1 ZINC000005017248 559228635 /nfs/dbraw/zinc/22/86/35/559228635.db2.gz VCDFPQQEBYAHMZ-UHFFFAOYSA-N 0 0 413.524 3.569 50 30 HHEARN N#CC(c1nc2ccccc2n1Cc1ccccc1)=C1NS(=O)(=O)c2ccccc21 ZINC000005072494 559241688 /nfs/dbraw/zinc/24/16/88/559241688.db2.gz VYXSWTQMFFVVTB-GOSISDBHSA-N 0 0 412.474 3.883 50 30 HHEARN COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O ZINC000100648468 559249674 /nfs/dbraw/zinc/24/96/74/559249674.db2.gz YVDSOGRWEOYYED-DMZKTXOQSA-N 0 0 419.481 3.648 50 30 HHEARN CCOc1ccc(N2C(=O)[C@H](C)S/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000011859732 559263266 /nfs/dbraw/zinc/26/32/66/559263266.db2.gz IRFVOVXYICBEAQ-SXZOAGKDSA-N 0 0 404.513 3.607 50 30 HHEARN COc1cccc(/C=C2/Oc3cc(OCC(=O)N4CCCCC4)ccc3C2=O)c1OC ZINC000011866337 559264142 /nfs/dbraw/zinc/26/41/42/559264142.db2.gz KDYCINZJPNFGIP-FYJGNVAPSA-N 0 0 423.465 3.711 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2C3CC4CC(C3)CC2C4)c([N+](=O)[O-])c1 ZINC000005163366 559275448 /nfs/dbraw/zinc/27/54/48/559275448.db2.gz ORTSVGCEYJOGAL-UHFFFAOYSA-N 0 0 420.535 3.849 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc3ccccc3c(=O)o2)c(C#N)c1C ZINC000005175782 559287623 /nfs/dbraw/zinc/28/76/23/559287623.db2.gz HKYLRXVDANPSHT-UHFFFAOYSA-N 0 0 409.467 3.769 50 30 HHEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000005326749 560565497 /nfs/dbraw/zinc/56/54/97/560565497.db2.gz PJTGKILARJACHO-UHFFFAOYSA-N 0 0 405.863 3.644 50 30 HHEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 ZINC000005356691 560569590 /nfs/dbraw/zinc/56/95/90/560569590.db2.gz PQSJIUHDJOPZLN-UHFFFAOYSA-N 0 0 411.506 3.985 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@H]2c1ccco1 ZINC000005347114 560570606 /nfs/dbraw/zinc/57/06/06/560570606.db2.gz MKADRWCGTWRHLN-SFHVURJKSA-N 0 0 413.437 3.947 50 30 HHEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1 ZINC000005347704 560570766 /nfs/dbraw/zinc/57/07/66/560570766.db2.gz GBMYVSKHMSYYIT-HXUWFJFHSA-N 0 0 416.437 3.704 50 30 HHEARN CCOC(=O)c1ccc(NNC=c2c(C)c(C#N)c3nc4ccccc4n3c2=O)cc1 ZINC000005386123 560576107 /nfs/dbraw/zinc/57/61/07/560576107.db2.gz ZJBXIFDDTCCKSX-DHRITJCHSA-N 0 0 413.437 3.996 50 30 HHEARN CCOc1ccc2ccccc2c1C(=O)NCC1CCN(c2nccnc2C#N)CC1 ZINC000206603644 560584569 /nfs/dbraw/zinc/58/45/69/560584569.db2.gz YFEXXDKSOOTAHB-UHFFFAOYSA-N 0 0 415.497 3.547 50 30 HHEARN COc1cc(OC)cc(-c2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)o2)c1 ZINC000005435471 560586789 /nfs/dbraw/zinc/58/67/89/560586789.db2.gz MYJJUDKIAYSLNL-ZDUSSCGKSA-N 0 0 416.503 3.577 50 30 HHEARN COc1cc(C(=O)C=C2NCCc3cc(OC)c(OC)cc32)ccc1OC(F)F ZINC000005450725 560589970 /nfs/dbraw/zinc/58/99/70/560589970.db2.gz VVESEERATDCYBL-PTNGSMBKSA-N 0 0 405.397 3.683 50 30 HHEARN Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000003295887 560592702 /nfs/dbraw/zinc/59/27/02/560592702.db2.gz UNKACZIFCNPMGZ-UHFFFAOYSA-N 0 0 424.555 3.822 50 30 HHEARN C=C(C)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@](C)(CC)OC3 ZINC000005478071 560594990 /nfs/dbraw/zinc/59/49/90/560594990.db2.gz JBXGVFIFPXZRQQ-SFHVURJKSA-N 0 0 400.533 3.800 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000005491171 560597449 /nfs/dbraw/zinc/59/74/49/560597449.db2.gz UMMMGUOOPQRKTC-MJGOQNOKSA-N 0 0 413.857 3.803 50 30 HHEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)S2)cc1 ZINC000005529740 560605794 /nfs/dbraw/zinc/60/57/94/560605794.db2.gz UALYDCLXMQOGKZ-WJDWOHSUSA-N 0 0 400.456 3.613 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3[C@H](C)CC)cc2C1=O ZINC000005569838 560617098 /nfs/dbraw/zinc/61/70/98/560617098.db2.gz BQEUQNFZXNCCFS-OAHLLOKOSA-N 0 0 420.465 3.778 50 30 HHEARN COc1cccc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(C)c2C)c1O ZINC000005337826 560737349 /nfs/dbraw/zinc/73/73/49/560737349.db2.gz YEEODDIYIYFAKA-UFFVCSGVSA-N 0 0 405.418 3.533 50 30 HHEARN CCOc1cc(/C=C2/CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C)C ZINC000097993416 560758705 /nfs/dbraw/zinc/75/87/05/560758705.db2.gz SNYGKWCUZVWRPS-PDGQHHTCSA-N 0 0 409.482 3.773 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccncc1 ZINC000009426928 560759027 /nfs/dbraw/zinc/75/90/27/560759027.db2.gz DZIHQRRIIBMAKH-UHFFFAOYSA-N 0 0 408.512 3.867 50 30 HHEARN C=CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100874964 560761552 /nfs/dbraw/zinc/76/15/52/560761552.db2.gz LWZMILSKPGFBDL-DQRAZIAOSA-N 0 0 414.483 3.664 50 30 HHEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100910445 560762587 /nfs/dbraw/zinc/76/25/87/560762587.db2.gz MVXQHLZHYNLJJX-ZZEZOPTASA-N 0 0 401.831 3.647 50 30 HHEARN Cc1cccc(C(=O)ON2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000100913531 560762629 /nfs/dbraw/zinc/76/26/29/560762629.db2.gz OTCDRGGTNJKWAM-MYNGYRLFSA-N 0 0 409.441 3.959 50 30 HHEARN C=CCn1c(SCC(=O)N2C[C@H](C)C[C@H](C)C2)nnc1-c1ccc(OC)cc1 ZINC000018068191 560774612 /nfs/dbraw/zinc/77/46/12/560774612.db2.gz MZJSKVUFOZXAPD-IYBDPMFKSA-N 0 0 400.548 3.736 50 30 HHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)cc1 ZINC000102550557 560817880 /nfs/dbraw/zinc/81/78/80/560817880.db2.gz FXWHBDDKBBMUHR-LFVOPCPISA-N 0 0 414.527 3.519 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000102603640 560817895 /nfs/dbraw/zinc/81/78/95/560817895.db2.gz RYOPTZALMQUEPU-WOOAAIBNSA-N 0 0 422.368 3.949 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 ZINC000102677361 560821042 /nfs/dbraw/zinc/82/10/42/560821042.db2.gz FXJLSPXDAHFENT-LASGFXPTSA-N 0 0 422.456 3.675 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102798761 560828021 /nfs/dbraw/zinc/82/80/21/560828021.db2.gz CUDZLHPMQSOLGO-SELCWUDQSA-N 0 0 421.478 3.790 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1OC ZINC000102864468 560832459 /nfs/dbraw/zinc/83/24/59/560832459.db2.gz PYMCAVNGTJBYPH-GHNGSUTGSA-N 0 0 422.462 3.787 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000102889840 560832913 /nfs/dbraw/zinc/83/29/13/560832913.db2.gz OLNMYUOYEAVHGW-JBCNATCCSA-N 0 0 417.417 3.673 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2OC)cc1 ZINC000102879935 560833641 /nfs/dbraw/zinc/83/36/41/560833641.db2.gz OWVQBDNHIORVOP-JBCNATCCSA-N 0 0 419.433 3.919 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102927461 560834494 /nfs/dbraw/zinc/83/44/94/560834494.db2.gz MAKUNYQOVPTZNL-FXZWFTQCSA-N 0 0 413.495 3.748 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c1 ZINC000102929131 560834738 /nfs/dbraw/zinc/83/47/38/560834738.db2.gz KSTKHVXDRDOYOJ-MRJHHRETSA-N 0 0 418.424 3.851 50 30 HHEARN CC(C)n1nnnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2 ZINC000024570252 560852849 /nfs/dbraw/zinc/85/28/49/560852849.db2.gz BFACRUZHPQFEDM-UHFFFAOYSA-N 0 0 421.530 3.526 50 30 HHEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cc(C)ccc2C)C1=O ZINC000004554843 560879904 /nfs/dbraw/zinc/87/99/04/560879904.db2.gz SUNOYWSEDZKAKY-OAQYLSRUSA-N 0 0 412.283 3.506 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccncc1 ZINC000045939657 568421665 /nfs/dbraw/zinc/42/16/65/568421665.db2.gz XJBMUQGYDJNVHA-UHFFFAOYSA-N 0 0 418.453 3.525 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(F)c2)c1 ZINC000046128203 568428912 /nfs/dbraw/zinc/42/89/12/568428912.db2.gz CPBLGBGGMOBHQX-UHFFFAOYSA-N 0 0 405.433 3.577 50 30 HHEARN COc1cc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)cc(OC)c1 ZINC000046128416 568429024 /nfs/dbraw/zinc/42/90/24/568429024.db2.gz BLBDVYMYSNMIJT-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2C)c1 ZINC000046130181 568429233 /nfs/dbraw/zinc/42/92/33/568429233.db2.gz DEEJCKPOGOOILP-GOSISDBHSA-N 0 0 411.502 3.698 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@@H]2CCCO2)cc1OC ZINC000046132334 568430209 /nfs/dbraw/zinc/43/02/09/568430209.db2.gz DLJAXCCMNZGUFF-IBGZPJMESA-N 0 0 411.502 3.698 50 30 HHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1cc(Br)c[nH]1 ZINC000048248643 568433275 /nfs/dbraw/zinc/43/32/75/568433275.db2.gz UGABXSQWORXGEM-MFOYZWKCSA-N 0 0 403.276 3.815 50 30 HHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(Cc2csc3ccccc23)CC1 ZINC000024746826 568461026 /nfs/dbraw/zinc/46/10/26/568461026.db2.gz GRHQBAUQPATZOU-KRWDZBQOSA-N 0 0 404.539 3.918 50 30 HHEARN CCOc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(C)c2C#N)CC1 ZINC000024769546 568461848 /nfs/dbraw/zinc/46/18/48/568461848.db2.gz ZWFRCAMMDIKYIV-UHFFFAOYSA-N 0 0 424.570 3.718 50 30 HHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCCC(=O)NC(=O)NCc2ccccc2)n1 ZINC000024833502 568469906 /nfs/dbraw/zinc/46/99/06/568469906.db2.gz DKNVQFHWYOLHFD-UHFFFAOYSA-N 0 0 422.432 3.789 50 30 HHEARN C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000012323928 568471494 /nfs/dbraw/zinc/47/14/94/568471494.db2.gz DWHUGZOBFSJUFG-UHFFFAOYSA-N 0 0 417.465 3.926 50 30 HHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCn1ccc2ccccc21 ZINC000604418893 568493051 /nfs/dbraw/zinc/49/30/51/568493051.db2.gz MIPRNCUXQGQSCJ-UHFFFAOYSA-N 0 0 400.507 3.977 50 30 HHEARN CCCCCCCCCCCCC(=O)NC[C@@H](O)C[N+](CC)(CC)CC(=O)[O-] ZINC000220971319 568509335 /nfs/dbraw/zinc/50/93/35/568509335.db2.gz BJYJFIJCHNERHZ-HXUWFJFHSA-O 0 0 401.612 3.716 50 30 HHEARN N#Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000000840610 568521559 /nfs/dbraw/zinc/52/15/59/568521559.db2.gz LQQKIHMIYBDTSQ-UHFFFAOYSA-N 0 0 400.529 3.542 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)C1(C)C ZINC000095467943 568625016 /nfs/dbraw/zinc/62/50/16/568625016.db2.gz DNSODRVMZGBCIF-LEWJYISDSA-N 0 0 408.498 3.723 50 30 HHEARN C=CCOc1ccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1 ZINC000095471623 568626860 /nfs/dbraw/zinc/62/68/60/568626860.db2.gz KNINXQYWTDKRRL-UHFFFAOYSA-N 0 0 414.259 3.994 50 30 HHEARN COc1ccc(CCc2nnc(NC(=O)Cn3ccc4c3cccc4OC)[nH]2)cc1 ZINC000095473015 568628294 /nfs/dbraw/zinc/62/82/94/568628294.db2.gz FOATUZWQDLSEFX-UHFFFAOYSA-N 0 0 405.458 3.850 50 30 HHEARN CC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn42)CN(C(C)C)CC3)cc1 ZINC000020676201 568639582 /nfs/dbraw/zinc/63/95/82/568639582.db2.gz BPTHVJPDPBLYGV-UHFFFAOYSA-N 0 0 404.518 3.767 50 30 HHEARN CCc1nn2c(nnc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccc(OC)cc1 ZINC000020745667 568641179 /nfs/dbraw/zinc/64/11/79/568641179.db2.gz IQZDCQATZNUJEA-UHFFFAOYSA-N 0 0 422.448 3.538 50 30 HHEARN CC(C)(C)OC(=O)NCC1(C(=O)Nc2cccc(OCCCC#N)c2)CCOCC1 ZINC000225578780 568653561 /nfs/dbraw/zinc/65/35/61/568653561.db2.gz YRPGAANZTAVABS-UHFFFAOYSA-N 0 0 417.506 3.629 50 30 HHEARN CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1 ZINC000095939170 568661251 /nfs/dbraw/zinc/66/12/51/568661251.db2.gz GDUABCBXLVHPQK-DOTOQJQBSA-N 0 0 419.909 3.568 50 30 HHEARN Cc1cc(=O)c(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)nn1-c1ccccc1F ZINC000095997619 568679433 /nfs/dbraw/zinc/67/94/33/568679433.db2.gz LPAAZRNPALGQNA-UHFFFAOYSA-N 0 0 416.334 3.823 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3ccc(O)cc3)C2)cc1 ZINC000012389294 568691179 /nfs/dbraw/zinc/69/11/79/568691179.db2.gz ABLXFKFCSRJBFC-VBKZILBWSA-N 0 0 404.426 3.763 50 30 HHEARN CN(C)S(=O)(=O)c1cccc(C(=O)/C=C\c2ccc(F)c(Br)c2)c1 ZINC000096130161 568701860 /nfs/dbraw/zinc/70/18/60/568701860.db2.gz BSJQLUNSEIVSDH-CLFYSBASSA-N 0 0 412.280 3.735 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1 ZINC000012421038 568720713 /nfs/dbraw/zinc/72/07/13/568720713.db2.gz XOJGVFDEGHSOGU-UHFFFAOYSA-N 0 0 410.499 3.856 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)cc3c2O[C@@H](C)C3)C1=O ZINC000096316213 568725628 /nfs/dbraw/zinc/72/56/28/568725628.db2.gz IQLZTUSMFSHYIG-QIQQCEGHSA-N 0 0 421.449 3.846 50 30 HHEARN COC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC ZINC000238791323 568726630 /nfs/dbraw/zinc/72/66/30/568726630.db2.gz RQPRQESULBQBMV-UHFFFAOYSA-N 0 0 403.434 3.697 50 30 HHEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2C(=O)CCCC2=N3)c1 ZINC000000938775 568752424 /nfs/dbraw/zinc/75/24/24/568752424.db2.gz ANTJURAMPPAYGO-OAQYLSRUSA-N 0 0 418.453 3.690 50 30 HHEARN C=CCc1ccc(OCC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1 ZINC000015095970 568755631 /nfs/dbraw/zinc/75/56/31/568755631.db2.gz MXOYVEAWRXEJEI-QGZVFWFLSA-N 0 0 406.486 3.603 50 30 HHEARN CCCc1c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n1C=CN[C@H](C)CC ZINC000096581269 568762472 /nfs/dbraw/zinc/76/24/72/568762472.db2.gz YRMVALAUZTWPOT-AYJWMTRPSA-N 0 0 405.458 3.936 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001071156 568765663 /nfs/dbraw/zinc/76/56/63/568765663.db2.gz NGIHSBYFGWEWRI-ICSRJNTNSA-N 0 0 422.437 3.661 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(Br)cc1 ZINC000002487298 568775235 /nfs/dbraw/zinc/77/52/35/568775235.db2.gz VPKFCYCWLNPXJC-XHDPSFHLSA-N 0 0 421.316 3.827 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002503513 568777528 /nfs/dbraw/zinc/77/75/28/568777528.db2.gz GYZJYMVWCPRJLU-IBGZPJMESA-N 0 0 400.500 3.853 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F ZINC000002625406 568789117 /nfs/dbraw/zinc/78/91/17/568789117.db2.gz QMXZEKLBKYOBJV-UHFFFAOYSA-N 0 0 413.434 3.909 50 30 HHEARN CCN(CC)c1nc(N)c2c(N)n(-c3ccc(OC)cc3)c(=S)c(C#N)c2c1C#N ZINC000002641159 568793607 /nfs/dbraw/zinc/79/36/07/568793607.db2.gz UQWMFJSQUUZAHP-UHFFFAOYSA-N 0 0 419.514 3.518 50 30 HHEARN N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000002642682 568794063 /nfs/dbraw/zinc/79/40/63/568794063.db2.gz HRWMTYHXRXJJND-UHFFFAOYSA-N 0 0 403.891 3.639 50 30 HHEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000257359402 568818369 /nfs/dbraw/zinc/81/83/69/568818369.db2.gz ZZEABJWXAVDRKW-GJNZSTHFSA-N 0 0 404.547 3.658 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005860836 568826301 /nfs/dbraw/zinc/82/63/01/568826301.db2.gz YLCPHAINVIVQAW-QGZVFWFLSA-N 0 0 410.543 3.901 50 30 HHEARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1 ZINC000005959827 568832568 /nfs/dbraw/zinc/83/25/68/568832568.db2.gz IWDJVNHIUZMTOY-UHFFFAOYSA-N 0 0 406.463 3.740 50 30 HHEARN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@H]1c1ccco1 ZINC000005976470 568833426 /nfs/dbraw/zinc/83/34/26/568833426.db2.gz BVOOUEWQWSAGKB-FIXDAVPBSA-N 0 0 404.466 3.946 50 30 HHEARN N#CCCn1cc(C(=O)COC(=O)c2cccnc2N2CCCC2)c2ccccc21 ZINC000012542848 568848937 /nfs/dbraw/zinc/84/89/37/568848937.db2.gz FURCNKNLWLLRQO-UHFFFAOYSA-N 0 0 402.454 3.590 50 30 HHEARN O=C1CCc2cc(S(=O)(=O)Nc3cccc(C#Cc4ccccc4)c3)ccc2N1 ZINC000012585208 568865774 /nfs/dbraw/zinc/86/57/74/568865774.db2.gz SVRDKIOBFLHDDJ-UHFFFAOYSA-N 0 0 402.475 3.772 50 30 HHEARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1C ZINC000003279938 568871410 /nfs/dbraw/zinc/87/14/10/568871410.db2.gz WIJJTTFDJGDQAH-SNVBAGLBSA-N 0 0 413.499 3.688 50 30 HHEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1 ZINC000003290868 568873570 /nfs/dbraw/zinc/87/35/70/568873570.db2.gz MVMVJKXAHARZRB-UHFFFAOYSA-N 0 0 424.555 3.810 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)OCC)cc1OC ZINC000058004924 568874482 /nfs/dbraw/zinc/87/44/82/568874482.db2.gz ASYSJDSZRLARJE-CMQXMCPJSA-N 0 0 409.482 3.564 50 30 HHEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3 ZINC000003319870 568880105 /nfs/dbraw/zinc/88/01/05/568880105.db2.gz ZOTPDWJDJLDRFF-HIFRSBDPSA-N 0 0 417.600 3.920 50 30 HHEARN C=CCSc1nnc(Cn2c3ccccc3sc2=O)n1-c1ccc(OC)cc1 ZINC000004062279 568881577 /nfs/dbraw/zinc/88/15/77/568881577.db2.gz BEQSCOSOIFRZMC-UHFFFAOYSA-N 0 0 410.524 3.979 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N[C@@H]1CCCc2ccccc21 ZINC000003393922 568895093 /nfs/dbraw/zinc/89/50/93/568895093.db2.gz QMQSIMVNPMUXSG-LJQANCHMSA-N 0 0 405.523 3.868 50 30 HHEARN C=CCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Cl)s1 ZINC000012678341 568907606 /nfs/dbraw/zinc/90/76/06/568907606.db2.gz YPMUEYKXOYNONZ-UHFFFAOYSA-N 0 0 421.906 3.509 50 30 HHEARN Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)cc1C ZINC000045940491 568920905 /nfs/dbraw/zinc/92/09/05/568920905.db2.gz OHIFMJFGLZXZCH-UHFFFAOYSA-N 0 0 402.454 3.825 50 30 HHEARN C=CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccc(Br)s1 ZINC000058159626 568928394 /nfs/dbraw/zinc/92/83/94/568928394.db2.gz URZNLRDCSVZMNH-UHFFFAOYSA-N 0 0 422.348 3.525 50 30 HHEARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000058618750 568928875 /nfs/dbraw/zinc/92/88/75/568928875.db2.gz OAIOKVCAOBXTIB-VWLOTQADSA-N 0 0 422.488 3.649 50 30 HHEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004008484 568933167 /nfs/dbraw/zinc/93/31/67/568933167.db2.gz ZXKYBZYNHXPEGZ-UDIPQKBFSA-N 0 0 423.538 3.934 50 30 HHEARN CCCCN1C(=O)[C@@](NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000004019130 568933767 /nfs/dbraw/zinc/93/37/67/568933767.db2.gz FCFOQDQBRPDGRI-LJQANCHMSA-N 0 0 402.457 3.735 50 30 HHEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1ccco1 ZINC000218609480 568939656 /nfs/dbraw/zinc/93/96/56/568939656.db2.gz OBLZCKHPQAJKDU-UHFFFAOYSA-N 0 0 416.300 3.878 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(Cl)c1 ZINC000001432347 568941325 /nfs/dbraw/zinc/94/13/25/568941325.db2.gz RMXZRUKMPOTRDY-SIFCLUCFSA-N 0 0 413.857 3.727 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(OC)c4)nn32)cc1 ZINC000004279841 568958531 /nfs/dbraw/zinc/95/85/31/568958531.db2.gz DPSJDTWNSQPOMK-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC ZINC000004295860 568963488 /nfs/dbraw/zinc/96/34/88/568963488.db2.gz QKPUGUPHLFCRFM-UHFFFAOYSA-N 0 0 424.482 3.599 50 30 HHEARN CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4cc(C)ccc4[nH]3)=C2N)cc1 ZINC000007995058 568967270 /nfs/dbraw/zinc/96/72/70/568967270.db2.gz YISOYCQIIVQWHN-UHFFFAOYSA-N 0 0 404.470 3.545 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccn1 ZINC000006726216 568968691 /nfs/dbraw/zinc/96/86/91/568968691.db2.gz LIAPOIBDTNMUBP-UHFFFAOYSA-N 0 0 415.906 3.919 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 ZINC000007171916 568968933 /nfs/dbraw/zinc/96/89/33/568968933.db2.gz YDKCNOBTAVCXIX-GFCCVEGCSA-N 0 0 401.442 3.924 50 30 HHEARN CCOc1ccc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC ZINC000085409096 568985799 /nfs/dbraw/zinc/98/57/99/568985799.db2.gz SGDZPIVDNHXHKS-GOSISDBHSA-N 0 0 404.426 3.516 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3sccc3[C@H]2C)c1C#N ZINC000008325486 568991519 /nfs/dbraw/zinc/99/15/19/568991519.db2.gz BAACHMRUPFCKMX-SJORKVTESA-N 0 0 412.559 3.775 50 30 HHEARN C[C@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000012819913 568991819 /nfs/dbraw/zinc/99/18/19/568991819.db2.gz VIAWBGSTPMYKED-INIZCTEOSA-N 0 0 401.470 3.949 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CSc1ccc2nnc(C)n2n1 ZINC000011872350 568992669 /nfs/dbraw/zinc/99/26/69/568992669.db2.gz DMNFZERRXKVEDD-MOPGFXCFSA-N 0 0 405.527 3.999 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2cccs2)c1C#N ZINC000008346209 568994859 /nfs/dbraw/zinc/99/48/59/568994859.db2.gz KVXPNVMTKBSVNW-HKUYNNGSSA-N 0 0 412.559 3.993 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@@H](C)c1cccc(Cl)c1 ZINC000012788023 568996504 /nfs/dbraw/zinc/99/65/04/568996504.db2.gz OIGDFOIBCUOZNC-NPMXOYFQSA-N 0 0 423.900 3.682 50 30 HHEARN Cc1cc(C)c(C#N)c(SCCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1 ZINC000008389793 568996842 /nfs/dbraw/zinc/99/68/42/568996842.db2.gz VBYXKEFACJKZFA-UHFFFAOYSA-N 0 0 412.559 3.847 50 30 HHEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c21 ZINC000014200215 569002089 /nfs/dbraw/zinc/00/20/89/569002089.db2.gz NORSNJJBRWSLMA-UHFFFAOYSA-N 0 0 409.417 3.695 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@H](C)c1ccccc1Cl ZINC000015584653 569005035 /nfs/dbraw/zinc/00/50/35/569005035.db2.gz GVFUYENEILVXIL-IQMFZBJNSA-N 0 0 423.900 3.682 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@@H](C)c1ccccc1Cl ZINC000015584656 569005053 /nfs/dbraw/zinc/00/50/53/569005053.db2.gz GVFUYENEILVXIL-NPMXOYFQSA-N 0 0 423.900 3.682 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCCc1ccccc1 ZINC000000687797 569005930 /nfs/dbraw/zinc/00/59/30/569005930.db2.gz VBHBUTOMJBCZIB-UHFFFAOYSA-N 0 0 422.554 3.515 50 30 HHEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)N1CCCC1 ZINC000000947659 569006152 /nfs/dbraw/zinc/00/61/52/569006152.db2.gz IDEDPOAFRCKBPM-UHFFFAOYSA-N 0 0 401.513 3.619 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000001127739 569006329 /nfs/dbraw/zinc/00/63/29/569006329.db2.gz CBSBNDFFDCFMRV-UHFFFAOYSA-N 0 0 406.511 3.725 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cnccn1 ZINC000002265675 569007110 /nfs/dbraw/zinc/00/71/10/569007110.db2.gz SOIXDDMZTHOVJQ-UHFFFAOYSA-N 0 0 400.895 3.614 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(C)cc2)C1=O ZINC000002478966 569007323 /nfs/dbraw/zinc/00/73/23/569007323.db2.gz NLBFBPZKAHSAIZ-FQEVSTJZSA-N 0 0 400.272 3.751 50 30 HHEARN O=C(Cc1ccccc1)ON[C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000003137405 569012492 /nfs/dbraw/zinc/01/24/92/569012492.db2.gz LOMVCHRGDAGUHN-OAHLLOKOSA-N 0 0 419.648 3.960 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000006158520 569015547 /nfs/dbraw/zinc/01/55/47/569015547.db2.gz WYKHESZBHRZUMM-UHFFFAOYSA-N 0 0 411.439 3.650 50 30 HHEARN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C1=O ZINC000017299855 569017126 /nfs/dbraw/zinc/01/71/26/569017126.db2.gz UKHYJIUHMIRKHJ-UNOMPAQXSA-N 0 0 408.479 3.859 50 30 HHEARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC1(C#N)CCCC1 ZINC000012906441 569021308 /nfs/dbraw/zinc/02/13/08/569021308.db2.gz RGOCBYFEQSZJRF-UHFFFAOYSA-N 0 0 402.516 3.503 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccccc3[N+](=O)[O-])c2)c1 ZINC000012919548 569022893 /nfs/dbraw/zinc/02/28/93/569022893.db2.gz ZMLASJFRVNIAGI-UHFFFAOYSA-N 0 0 414.417 3.962 50 30 HHEARN CC(C)OC(=O)C[C@H](NC(=O)COc1ccccc1C#N)c1ccccc1Cl ZINC000012920738 569023131 /nfs/dbraw/zinc/02/31/31/569023131.db2.gz AUYBADFDNQZGDK-SFHVURJKSA-N 0 0 400.862 3.790 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1C ZINC000012930129 569024143 /nfs/dbraw/zinc/02/41/43/569024143.db2.gz PRGWYJIMLJGGBR-UHFFFAOYSA-N 0 0 419.506 3.912 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000006188307 569029640 /nfs/dbraw/zinc/02/96/40/569029640.db2.gz GYIAZGCBBBXMPS-OAQYLSRUSA-N 0 0 417.417 3.829 50 30 HHEARN N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000026227121 569030628 /nfs/dbraw/zinc/03/06/28/569030628.db2.gz GBUDJJFMTJJLMY-UHFFFAOYSA-N 0 0 414.289 3.515 50 30 HHEARN COc1ccc(-c2csc(NC(=O)CN(C)Cc3cccc(C#N)c3)n2)c(OC)c1 ZINC000026329289 569031422 /nfs/dbraw/zinc/03/14/22/569031422.db2.gz PQRDTWUIZJVWEI-UHFFFAOYSA-N 0 0 422.510 3.769 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000026456957 569031889 /nfs/dbraw/zinc/03/18/89/569031889.db2.gz RXBZWOPNZDTMBL-SFHVURJKSA-N 0 0 417.296 3.907 50 30 HHEARN CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1 ZINC000102783927 569041678 /nfs/dbraw/zinc/04/16/78/569041678.db2.gz QUHHMIZDGUOVAM-FFOBMVCGSA-N 0 0 401.488 3.525 50 30 HHEARN CCN1C/C(=C\c2ccc(C(=O)OC)cc2)C(=O)/C(=C\c2ccc(C(=O)OC)cc2)C1 ZINC000012604731 569043070 /nfs/dbraw/zinc/04/30/70/569043070.db2.gz ZNWLMBIPJPYQMY-VOKWCDJLSA-N 0 0 419.477 3.631 50 30 HHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245309065 569055639 /nfs/dbraw/zinc/05/56/39/569055639.db2.gz AKTWYVVKDWVAPK-HCXYKTFWSA-N 0 0 409.367 3.744 50 30 HHEARN C#CCN(Cc1nnc(C(=O)Nc2ccc(OC)cc2)s1)[C@@H]1CCc2ccccc21 ZINC000089444387 569060595 /nfs/dbraw/zinc/06/05/95/569060595.db2.gz QFPKMGXWHRYVBT-HXUWFJFHSA-N 0 0 418.522 3.922 50 30 HHEARN CCCCNS(=O)(=O)c1ccc2[nH]c(SCc3ccc(C#N)cc3)nc2c1 ZINC000006605156 569071074 /nfs/dbraw/zinc/07/10/74/569071074.db2.gz ODVSUUUSXWXBJN-UHFFFAOYSA-N 0 0 400.529 3.805 50 30 HHEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000006669694 569084562 /nfs/dbraw/zinc/08/45/62/569084562.db2.gz QZJUUYJMVLHQNO-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)c(OC)c1 ZINC000006678047 569087350 /nfs/dbraw/zinc/08/73/50/569087350.db2.gz IDDJPJHDGBALTQ-UHFFFAOYSA-N 0 0 416.547 3.689 50 30 HHEARN N#Cc1cccc(CN2c3ccc(Cl)cc3[C@@]3(SCCN3C(=O)C3CC3)C2=O)c1 ZINC000036167420 569102996 /nfs/dbraw/zinc/10/29/96/569102996.db2.gz KKGKFONCNCLORZ-JOCHJYFZSA-N 0 0 423.925 3.897 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1OC ZINC000006760634 569113533 /nfs/dbraw/zinc/11/35/33/569113533.db2.gz RNIHDEGJGXUDGA-UHFFFAOYSA-N 0 0 409.442 3.591 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006784132 569121377 /nfs/dbraw/zinc/12/13/77/569121377.db2.gz TVISKPKKYLKPAZ-APWZRJJASA-N 0 0 413.495 3.904 50 30 HHEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3C)cc2)nc1 ZINC000065063558 569166829 /nfs/dbraw/zinc/16/68/29/569166829.db2.gz GTHCVUCFICKZFJ-UHFFFAOYSA-N 0 0 423.494 3.899 50 30 HHEARN CSc1cccc(NC(=O)Cn2c(-c3cccc(Cl)c3)ncc(C#N)c2=O)c1 ZINC000065118291 569182027 /nfs/dbraw/zinc/18/20/27/569182027.db2.gz OSXWZZIZJGUGFM-UHFFFAOYSA-N 0 0 410.886 3.796 50 30 HHEARN N#CC1(NC(=O)COC(=O)c2ccc(-n3cnc4ccccc43)cc2)CCCCC1 ZINC000007139800 569225779 /nfs/dbraw/zinc/22/57/79/569225779.db2.gz DUMPQZZJWVRRCS-UHFFFAOYSA-N 0 0 402.454 3.525 50 30 HHEARN C[C@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1ccc(C#N)cc1 ZINC000007233229 569229851 /nfs/dbraw/zinc/22/98/51/569229851.db2.gz DODUYFABTBPDIV-HNNXBMFYSA-N 0 0 400.438 3.805 50 30 HHEARN C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1 ZINC000007243767 569229868 /nfs/dbraw/zinc/22/98/68/569229868.db2.gz DNAHWQMEJNDPBU-INIZCTEOSA-N 0 0 400.486 3.982 50 30 HHEARN CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000007426456 569238382 /nfs/dbraw/zinc/23/83/82/569238382.db2.gz ZFXVHGKHLRMBTN-UHFFFAOYSA-N 0 0 406.394 3.819 50 30 HHEARN N#Cc1ccc(N2CCC[C@H](NS(=O)(=O)C3=Cc4ccccc4CC3)C2)c(F)c1 ZINC000170623508 569249811 /nfs/dbraw/zinc/24/98/11/569249811.db2.gz CYYWHCMXAKCRES-IBGZPJMESA-N 0 0 411.502 3.573 50 30 HHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C#N)cc2)cc1OC ZINC000014425015 569260007 /nfs/dbraw/zinc/26/00/07/569260007.db2.gz GJGNWZUOGNSCMP-OAQYLSRUSA-N 0 0 406.482 3.953 50 30 HHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C#N)cc2)cc1OC ZINC000014425014 569260041 /nfs/dbraw/zinc/26/00/41/569260041.db2.gz GJGNWZUOGNSCMP-NRFANRHFSA-N 0 0 406.482 3.953 50 30 HHEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C1 ZINC000014626681 569260872 /nfs/dbraw/zinc/26/08/72/569260872.db2.gz LPRIQLNMXHCTIS-OKILXGFUSA-N 0 0 403.529 3.539 50 30 HHEARN C#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@H]1CCc2ccccc21 ZINC000089633224 569261434 /nfs/dbraw/zinc/26/14/34/569261434.db2.gz DOZHCZWKHSRVFJ-NRFANRHFSA-N 0 0 416.550 3.899 50 30 HHEARN N#Cc1c(N)sc2c1CCN(CC(=O)Nc1ccc3c(c1)OC1(CCCCC1)O3)C2 ZINC000089807423 569266209 /nfs/dbraw/zinc/26/62/09/569266209.db2.gz UMJHJUDLWZTWQA-UHFFFAOYSA-N 0 0 424.526 3.630 50 30 HHEARN Cc1sc2nc(C)n(/N=C/c3ccccc3I)c(=O)c2c1C ZINC000002057328 569282492 /nfs/dbraw/zinc/28/24/92/569282492.db2.gz YPGLHUWLRUCOTJ-QGMBQPNBSA-N 0 0 423.279 3.870 50 30 HHEARN COc1ccc2ccccc2c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000252461425 569286781 /nfs/dbraw/zinc/28/67/81/569286781.db2.gz MFYIXRUCJBZWCT-UHFFFAOYSA-N 0 0 410.495 3.620 50 30 HHEARN COc1ccc(N=C2S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000252612218 569300451 /nfs/dbraw/zinc/30/04/51/569300451.db2.gz IQJSBMPNANFEES-INIZCTEOSA-N 0 0 403.891 3.939 50 30 HHEARN O=S(=O)(NN=Cc1ccc2ccccc2c1O)c1ccc(Br)cc1 ZINC000252617586 569301746 /nfs/dbraw/zinc/30/17/46/569301746.db2.gz KWNALCUPSVTICZ-UHFFFAOYSA-N 0 0 405.273 3.620 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(F)cc3)S2)c1 ZINC000252617907 569301982 /nfs/dbraw/zinc/30/19/82/569301982.db2.gz LBARNWZTRUEFDE-KRWDZBQOSA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccc(C(=O)Oc2cccc(C=NNS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000252627510 569310883 /nfs/dbraw/zinc/31/08/83/569310883.db2.gz RVWDEXGPOMHPPD-UHFFFAOYSA-N 0 0 424.478 3.535 50 30 HHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)C(=Nc2ccc(Cl)cc2)S1 ZINC000252629261 569311445 /nfs/dbraw/zinc/31/14/45/569311445.db2.gz UCJQKRUPRQDTQW-INIZCTEOSA-N 0 0 403.891 3.939 50 30 HHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc1 ZINC000002222652 569313328 /nfs/dbraw/zinc/31/33/28/569313328.db2.gz QOFRZJWOLKIPTM-ATVHPVEESA-N 0 0 414.483 3.937 50 30 HHEARN N#Cc1c2c(sc1N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1)CCCC2 ZINC000252637265 569317512 /nfs/dbraw/zinc/31/75/12/569317512.db2.gz XQSPACMEHLOYFG-UHFFFAOYSA-N 0 0 410.524 3.687 50 30 HHEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(OC)cc1)CCC3 ZINC000002282245 569364095 /nfs/dbraw/zinc/36/40/95/569364095.db2.gz CEEHUVYMLSIWIZ-UHFFFAOYSA-N 0 0 410.524 3.870 50 30 HHEARN N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002313113 569374012 /nfs/dbraw/zinc/37/40/12/569374012.db2.gz ACBKTIQMPATCTA-HXUWFJFHSA-N 0 0 413.525 3.976 50 30 HHEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002318242 569374257 /nfs/dbraw/zinc/37/42/57/569374257.db2.gz RPALSROAAWGMGM-LJQANCHMSA-N 0 0 400.482 3.869 50 30 HHEARN C[C@H](C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000018068825 569383562 /nfs/dbraw/zinc/38/35/62/569383562.db2.gz LZRQGRIYIJMGII-HOKURIJDSA-N 0 0 400.788 3.798 50 30 HHEARN CC(C)c1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1 ZINC000091562701 569383716 /nfs/dbraw/zinc/38/37/16/569383716.db2.gz AFBMHJINLHSLII-UHFFFAOYSA-N 0 0 403.530 3.881 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)n3C)sc2C1 ZINC000008636915 569389972 /nfs/dbraw/zinc/38/99/72/569389972.db2.gz WSVMXOXGPQSVTB-GFCCVEGCSA-N 0 0 424.555 3.666 50 30 HHEARN Cc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1 ZINC000013001199 569406265 /nfs/dbraw/zinc/40/62/65/569406265.db2.gz QPZKGAZPUHRYDL-UHFFFAOYSA-N 0 0 402.523 3.948 50 30 HHEARN O=C(CCc1nnc(-c2ccsc2)o1)N[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000328589579 569414752 /nfs/dbraw/zinc/41/47/52/569414752.db2.gz CFEFVQRBEGTWOR-GOSISDBHSA-N 0 0 424.526 3.921 50 30 HHEARN C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1C(=O)c1ccccc1OC[C@H]1CCCO1 ZINC000328593439 569415475 /nfs/dbraw/zinc/41/54/75/569415475.db2.gz MSEUYMGUDCJEFG-JZXOWHBKSA-N 0 0 404.507 3.577 50 30 HHEARN O=C(NC[C@@H](O)COc1ccc(F)c(F)c1)c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000328596325 569415972 /nfs/dbraw/zinc/41/59/72/569415972.db2.gz GPEFVCBSLVFZTB-SECBINFHSA-N 0 0 421.183 3.924 50 30 HHEARN N#Cc1cc(NC(=O)C(=O)N2CCc3cc(F)ccc32)ccc1OCC(F)(F)F ZINC000328596540 569416102 /nfs/dbraw/zinc/41/61/02/569416102.db2.gz AZVVMBWTCQEFMH-UHFFFAOYSA-N 0 0 407.323 3.816 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2ccncc2)cc1 ZINC000045939555 571040534 /nfs/dbraw/zinc/04/05/34/571040534.db2.gz MIBJDLQCKURLHW-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN(C)Cc2ccc(Cl)s2)c1C#N ZINC000008473591 571053271 /nfs/dbraw/zinc/05/32/71/571053271.db2.gz HWYFXKVFYAAJBT-OAHLLOKOSA-N 0 0 420.966 3.941 50 30 HHEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(N)=O)n2)cc1OC ZINC000008843605 571124429 /nfs/dbraw/zinc/12/44/29/571124429.db2.gz MGVFCZOYZGBZJQ-UHFFFAOYSA-N 0 0 411.405 3.624 50 30 HHEARN C=CCn1c(C)cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c1C ZINC000008861733 571128762 /nfs/dbraw/zinc/12/87/62/571128762.db2.gz QHUOJZWFQMIESE-HXUWFJFHSA-N 0 0 424.526 3.907 50 30 HHEARN N#CC1(c2ccccc2)CCN(C(=O)c2cnc(O[C@@H]3CCOC3)c(Cl)c2)CC1 ZINC000244909711 571210391 /nfs/dbraw/zinc/21/03/91/571210391.db2.gz ASJQSGMZGBSEKH-GOSISDBHSA-N 0 0 411.889 3.600 50 30 HHEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000245310745 571223794 /nfs/dbraw/zinc/22/37/94/571223794.db2.gz KJIUIWMPLJPAED-VSKRKVRLSA-N 0 0 413.408 3.748 50 30 HHEARN C=CCc1ccccc1OC[C@@H](O)Cn1cnc2c1ncnc2NCc1ccccc1 ZINC000069489120 571228465 /nfs/dbraw/zinc/22/84/65/571228465.db2.gz BTXXXPQYPDUTRT-FQEVSTJZSA-N 0 0 415.497 3.607 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2OCC(C)(C)C1=O ZINC000009166812 571232968 /nfs/dbraw/zinc/23/29/68/571232968.db2.gz NTWZCSMGOGUUAV-UHFFFAOYSA-N 0 0 404.463 3.564 50 30 HHEARN N#Cc1ccc(CN(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009385383 571254101 /nfs/dbraw/zinc/25/41/01/571254101.db2.gz INQOGJIZSZLPMT-UHFFFAOYSA-N 0 0 405.454 3.960 50 30 HHEARN N#CCn1c(CSc2nnc(-c3cccs3)n2C2CC2)nc2ccccc2c1=O ZINC000009609683 571273536 /nfs/dbraw/zinc/27/35/36/571273536.db2.gz IWZBHEKBMWETDL-UHFFFAOYSA-N 0 0 420.523 3.867 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009660428 571277223 /nfs/dbraw/zinc/27/72/23/571277223.db2.gz LHOCMOYRIONMMB-XOBRGWDASA-N 0 0 407.861 3.751 50 30 HHEARN C=CCN1C(=S)N[C@@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354474 571301302 /nfs/dbraw/zinc/30/13/02/571301302.db2.gz AWQQKFLHQHWNOX-KRWDZBQOSA-N 0 0 404.442 3.591 50 30 HHEARN O=C1Nc2c(cccc2I)C1=NN=c1[nH]c2ccccc2s1 ZINC000020615760 571308079 /nfs/dbraw/zinc/30/80/79/571308079.db2.gz WUUHCZVEKDFVMV-UHFFFAOYSA-N 0 0 420.235 3.669 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(Cl)c(O)c(OC)c2)C1=O ZINC000007332416 961134208 /nfs/dbraw/zinc/13/42/08/961134208.db2.gz RWNUUTQXKXGUKI-WJDWOHSUSA-N 0 0 415.829 3.881 50 30 HHEARN Cc1cc(C2=NN/C(=N\Cc3ccc4c(c3)OCO4)SC2)c(C)n1-c1ccccn1 ZINC000009118234 961622380 /nfs/dbraw/zinc/62/23/80/961622380.db2.gz XAUINBNQCAFZOR-UHFFFAOYSA-N 0 0 419.510 3.815 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1ccncc1 ZINC000045939467 967600991 /nfs/dbraw/zinc/60/09/91/967600991.db2.gz CQPUJAAYAQJUQB-UHFFFAOYSA-N 0 0 417.513 3.863 50 30 HHEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C=Cc1ccc(SC(F)(F)F)cc1 ZINC000095348782 969040492 /nfs/dbraw/zinc/04/04/92/969040492.db2.gz HZURRCUOKVEIHC-RMKNXTFCSA-N 0 0 409.437 3.580 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C\c1nc2ccccc2s1)c1ccccc1F ZINC000096506506 969045755 /nfs/dbraw/zinc/04/57/55/969045755.db2.gz QGMGEGYVDWIUTN-KHPPLWFESA-N 0 0 409.442 3.939 50 30 HHEARN O=C(/C=C\c1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000096891396 969054395 /nfs/dbraw/zinc/05/43/95/969054395.db2.gz UBQMBHQXWFEAPE-ZROIWOOFSA-N 0 0 421.522 3.943 50 30 HHEARN O=C(/C=C\c1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000097993397 969182935 /nfs/dbraw/zinc/18/29/35/969182935.db2.gz SATCQDJTIQPQBS-RAXLEYEMSA-N 0 0 407.491 3.757 50 30 HHEARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\[C@H]2CCS(=O)(=O)C2)cc1 ZINC000102825545 969199216 /nfs/dbraw/zinc/19/92/16/969199216.db2.gz MFXALGJYJABKLC-CSMVZQPBSA-N 0 0 409.511 3.544 50 30 HHEARN CCN1C(=O)/C(=C\c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000103439490 969200051 /nfs/dbraw/zinc/20/00/51/969200051.db2.gz RSFBCEDIGLWNTP-QSAWGAGVSA-N 0 0 423.519 3.916 50 30 HHEARN CC(=O)N1CCN(/C(=N/Cc2cccs2)[C@@H](C#N)c2nc(C)cs2)CC1(C)C ZINC000225506744 970106690 /nfs/dbraw/zinc/10/66/90/970106690.db2.gz RTYVDXASIOHUBV-SFAXUQRRSA-N 0 0 415.588 3.662 50 30 HHEARN CC=CC=CC(=O)Nc1ccc(C([O-])=C(C#N)c2nc(C(=O)OCC)cs2)cc1 ZINC000253424311 970561735 /nfs/dbraw/zinc/56/17/35/970561735.db2.gz DGKBMWUEIWSJKA-QYFNKYOHSA-N 0 0 409.467 3.881 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(C(C)=NOCCOc2ccc(OC)cc2)cc1 ZINC000254291448 970569805 /nfs/dbraw/zinc/56/98/05/970569805.db2.gz LKVUNHZRPKHHHO-UHFFFAOYSA-N 0 0 420.531 3.545 50 30 HHEARN COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(Cl)cc1 ZINC000254391172 970570571 /nfs/dbraw/zinc/57/05/71/970570571.db2.gz MCXQQOIHWOHRLK-QGZVFWFLSA-N 0 0 417.918 3.947 50 30 HHEARN COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=S)NC(C)C)cc1OC ZINC000254405336 970571931 /nfs/dbraw/zinc/57/19/31/970571931.db2.gz ZVFFIDHMEKYLRE-UHFFFAOYSA-N 0 0 423.542 3.763 50 30 HHEARN C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCCSC1=Nc1ccccc1Cl)CS2 ZINC000254447330 970572810 /nfs/dbraw/zinc/57/28/10/970572810.db2.gz BDTJSXBMMAKPPW-KBXCAEBGSA-N 0 0 409.964 3.747 50 30 HHEARN Cc1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000254493308 970573198 /nfs/dbraw/zinc/57/31/98/970573198.db2.gz PLSVOALVKWSUHD-INIZCTEOSA-N 0 0 400.891 3.599 50 30 HHEARN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cccnc1 ZINC000254570638 970575706 /nfs/dbraw/zinc/57/57/06/970575706.db2.gz KBGZWLMVJSNVOT-UHFFFAOYSA-N 0 0 411.443 3.627 50 30 HHEARN CN=c1scc(-c2ccc(F)cc2)n1N=Cc1c(OC)cc(OC)cc1OC ZINC000254701012 970576328 /nfs/dbraw/zinc/57/63/28/970576328.db2.gz OIUKFHUKCBDAQL-UHFFFAOYSA-N 0 0 401.463 3.794 50 30 HHEARN C(=[NH+][N-]c1nc2ccccc2[nH]1)c1sc(N2CCOCC2)nc1-c1ccccc1 ZINC000254740461 970577939 /nfs/dbraw/zinc/57/79/39/970577939.db2.gz WGFJTAQDPKHVMY-UHFFFAOYSA-N 0 0 404.499 3.969 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000254772223 970579170 /nfs/dbraw/zinc/57/91/70/970579170.db2.gz VICCVQAWWAWAEG-OALUTQOASA-N 0 0 414.552 3.527 50 30 HHEARN Cc1nn(Cc2ccccc2Cl)c(C)c1C=NNS(=O)(=O)c1ccccc1 ZINC000254761826 970579438 /nfs/dbraw/zinc/57/94/38/970579438.db2.gz KAEQCJYVTDCCQF-UHFFFAOYSA-N 0 0 402.907 3.514 50 30 HHEARN COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)C(C)C)c([N+](=O)[O-])c1 ZINC000254871259 970581041 /nfs/dbraw/zinc/58/10/41/970581041.db2.gz SKTHEXSJNLZKIU-UHFFFAOYSA-N 0 0 406.464 3.848 50 30 HHEARN CC[C@]1(C)NC(=O)N(N=Cc2cn(Cc3ccccc3)nc2-c2cccs2)C1=O ZINC000254843954 970581503 /nfs/dbraw/zinc/58/15/03/970581503.db2.gz DHKRULQFNAJGKG-NRFANRHFSA-N 0 0 407.499 3.714 50 30 HHEARN CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1 ZINC000002394314 132253891 /nfs/dbraw/zinc/25/38/91/132253891.db2.gz PORGIFNWOYDBJA-HXUWFJFHSA-N 0 0 406.511 3.905 50 30 HHEARN Cc1cc2nc3c(C#N)cc4cc([N+](=O)[O-])c(N5CCOCC5)cc4n3c2cc1C ZINC000004709244 132284682 /nfs/dbraw/zinc/28/46/82/132284682.db2.gz ZPGHUFYUOWXOAX-UHFFFAOYSA-N 0 0 401.426 3.874 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCSc3ccccc32)c1C#N ZINC000009911165 132344090 /nfs/dbraw/zinc/34/40/90/132344090.db2.gz KQVUHOHZDIHKJE-QGZVFWFLSA-N 0 0 410.543 3.706 50 30 HHEARN N#Cc1ccc(N2CCC(C(=O)Nc3ncc(Cc4ccccc4)s3)CC2)nc1 ZINC000012763254 132366837 /nfs/dbraw/zinc/36/68/37/132366837.db2.gz YPOWZRAQDDGFHT-UHFFFAOYSA-N 0 0 403.511 3.856 50 30 HHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21 ZINC000020744853 518266556 /nfs/dbraw/zinc/26/65/56/518266556.db2.gz BMRWODDENSQJRC-JOCHJYFZSA-N 0 0 402.841 3.783 50 30 HHEARN C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC ZINC000032091954 518318796 /nfs/dbraw/zinc/31/87/96/518318796.db2.gz JIIXLEDQKJJVDU-CQSZACIVSA-N 0 0 423.860 3.768 50 30 HHEARN C=C(C)CN(CC)C(=O)c1coc(CN2CCN(C/C=C/c3ccccc3)CC2)n1 ZINC000020326473 518597198 /nfs/dbraw/zinc/59/71/98/518597198.db2.gz YWDZLEIAMQMMKV-DHZHZOJOSA-N 0 0 408.546 3.544 50 30 HHEARN C=CCN(C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1nc2c(s1)CCCC2 ZINC000022579678 518734974 /nfs/dbraw/zinc/73/49/74/518734974.db2.gz HAEGSCOLAZQUQF-AWEZNQCLSA-N 0 0 409.511 3.534 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)CC ZINC000036122144 518752769 /nfs/dbraw/zinc/75/27/69/518752769.db2.gz XHFCUPIXHJOUNG-IBGZPJMESA-N 0 0 412.555 3.986 50 30 HHEARN C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000035991744 518840380 /nfs/dbraw/zinc/84/03/80/518840380.db2.gz SNFMREYLMXEGDB-HXUWFJFHSA-N 0 0 417.937 3.895 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc(=O)c4c(C)cc(C)cc4o3)ccc2OCC1=O ZINC000032593370 518874157 /nfs/dbraw/zinc/87/41/57/518874157.db2.gz VOINEXVWDCGBEH-UHFFFAOYSA-N 0 0 404.422 3.574 50 30 HHEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037605003 518925099 /nfs/dbraw/zinc/92/50/99/518925099.db2.gz YPVFUNGACNSPII-MHECFPHRSA-N 0 0 418.537 3.949 50 30 HHEARN C=CCOC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccc(Br)cc1 ZINC000016115312 518968268 /nfs/dbraw/zinc/96/82/68/518968268.db2.gz POMSCYROENVVJL-QGOAFFKASA-N 0 0 416.271 3.958 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)cc4)c(=O)n3n2)cc1 ZINC000016736617 519008322 /nfs/dbraw/zinc/00/83/22/519008322.db2.gz JGRIUHOMFNKFEF-HKWRFOASSA-N 0 0 419.506 3.719 50 30 HHEARN C=CCOc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1 ZINC000009591733 519030045 /nfs/dbraw/zinc/03/00/45/519030045.db2.gz BDSYMWPMXHTQNF-LJQANCHMSA-N 0 0 412.917 3.912 50 30 HHEARN C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)Nc4nccs4)c3)c(=O)c2c1 ZINC000020729907 519051839 /nfs/dbraw/zinc/05/18/39/519051839.db2.gz LGAOJUOPTJXNMY-UHFFFAOYSA-N 0 0 418.478 3.968 50 30 HHEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ncnc2nc[nH]c21 ZINC000020736212 519073707 /nfs/dbraw/zinc/07/37/07/519073707.db2.gz BSNDMGKGEDCQMQ-AWEZNQCLSA-N 0 0 401.430 3.535 50 30 HHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(OC)cc3OC)cs2)c1C ZINC000033019222 519123137 /nfs/dbraw/zinc/12/31/37/519123137.db2.gz ONBKEGLALOXKQQ-UHFFFAOYSA-N 0 0 412.515 3.873 50 30 HHEARN C=CCn1c(SCC(=O)N(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000000947698 519199224 /nfs/dbraw/zinc/19/92/24/519199224.db2.gz GESSJIRKOVJTRK-UHFFFAOYSA-N 0 0 403.504 3.630 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(OC)cc1 ZINC000001058299 519219011 /nfs/dbraw/zinc/21/90/11/519219011.db2.gz MZDWOYRSIQSEMV-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc(C)cc2c1=O ZINC000016225631 519219151 /nfs/dbraw/zinc/21/91/51/519219151.db2.gz KFZHVTJZQXLXBA-UHFFFAOYSA-N 0 0 416.484 3.591 50 30 HHEARN C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021999054 519240290 /nfs/dbraw/zinc/24/02/90/519240290.db2.gz AULAJYADTSJHFW-GFCCVEGCSA-N 0 0 418.371 3.965 50 30 HHEARN C=CCn1c(SCc2nc(-c3ccccc3OC)no2)nnc1-c1ccncc1 ZINC000007216415 519247365 /nfs/dbraw/zinc/24/73/65/519247365.db2.gz PRBKMLPRQANVAU-UHFFFAOYSA-N 0 0 406.471 3.877 50 30 HHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1 ZINC000001067095 519330697 /nfs/dbraw/zinc/33/06/97/519330697.db2.gz ULYKXEYCLLCQSZ-UHFFFAOYSA-N 0 0 407.297 3.671 50 30 HHEARN CC(=O)N[C@H](CC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C)c1ccccc1 ZINC000038636663 519697328 /nfs/dbraw/zinc/69/73/28/519697328.db2.gz AYCICYKFNVNTBT-KURUZVKSSA-N 0 0 420.509 3.678 50 30 HHEARN CCN(C(C)=O)c1nc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cs1 ZINC000032922440 520132260 /nfs/dbraw/zinc/13/22/60/520132260.db2.gz YOZFNJLUXPNMSV-ZHACJKMWSA-N 0 0 400.504 3.942 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1c(C(N)=O)cnn1[C@@H]2c1c(Cl)cccc1Cl ZINC000040283158 520259531 /nfs/dbraw/zinc/25/95/31/520259531.db2.gz VPIGSYLSEJFLLY-MRXNPFEDSA-N 0 0 405.285 3.947 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O ZINC000019781814 520496659 /nfs/dbraw/zinc/49/66/59/520496659.db2.gz GYIXNBCVNMWGLQ-LJQANCHMSA-N 0 0 413.857 3.977 50 30 biogenic HHEARN CCOc1ccc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc1OC ZINC000031854527 520856397 /nfs/dbraw/zinc/85/63/97/520856397.db2.gz UQKDGYYPOLILRR-FMCGGJTJSA-N 0 0 412.877 3.798 50 30 HHEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCC)nn32)cc1OC ZINC000020850839 521269782 /nfs/dbraw/zinc/26/97/82/521269782.db2.gz ZPRQPQFMXWFQDX-SFHVURJKSA-N 0 0 400.504 3.819 50 30 HHEARN COCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccccc1 ZINC000024169103 522069505 /nfs/dbraw/zinc/06/95/05/522069505.db2.gz RCROTOAIYIUJQC-UHFFFAOYSA-N 0 0 421.526 3.630 50 30 HHEARN COC(=O)C(C(=O)CSc1nc(C)c(C)n1CC(C)C)=C1Nc2ccccc2N1 ZINC000026051347 522744836 /nfs/dbraw/zinc/74/48/36/522744836.db2.gz UUWFPQOABQLWCP-UHFFFAOYSA-N 0 0 414.531 3.739 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000000626409 522882499 /nfs/dbraw/zinc/88/24/99/522882499.db2.gz QXRVWQFDFHBSRE-HXOBKFHXSA-N 0 0 419.477 3.935 50 30 HHEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)ccc1O ZINC000012391446 522932049 /nfs/dbraw/zinc/93/20/49/522932049.db2.gz DHBBBXWBGMLJPZ-VOJFVSQTSA-N 0 0 410.455 3.825 50 30 HHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(CC(C)C)cc2)cc1 ZINC000032575600 523179209 /nfs/dbraw/zinc/17/92/09/523179209.db2.gz ZJHMMLGVYSWZNL-UCQKPKSFSA-N 0 0 412.515 3.596 50 30 HHEARN COc1ccc(CN=Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1 ZINC000033153032 523462514 /nfs/dbraw/zinc/46/25/14/523462514.db2.gz UNBYFEHHBDAWJE-JMIUGGIZSA-N 0 0 411.263 3.734 50 30 HHEARN CCn1cc([C@@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)c(C)n1 ZINC000020606579 523464671 /nfs/dbraw/zinc/46/46/71/523464671.db2.gz BMEVEZVIWRAICK-CYBMUJFWSA-N 0 0 408.409 3.579 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc1 ZINC000032972734 523546343 /nfs/dbraw/zinc/54/63/43/523546343.db2.gz PLCODMUCIUGWOX-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1F ZINC000026459006 523566533 /nfs/dbraw/zinc/56/65/33/523566533.db2.gz YPEIXUCWELMPGI-FQEVSTJZSA-N 0 0 423.396 3.911 50 30 HHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccccc2)c1C ZINC000032972243 523639438 /nfs/dbraw/zinc/63/94/38/523639438.db2.gz LWTBYPVNPLODNN-UHFFFAOYSA-N 0 0 405.502 3.927 50 30 HHEARN COc1ccc(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)c(OC)c1OC ZINC000031081845 523910131 /nfs/dbraw/zinc/91/01/31/523910131.db2.gz XSUUFZNHJIQZDV-UHFFFAOYSA-N 0 0 402.450 3.688 50 30 HHEARN CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21 ZINC000058263809 523988787 /nfs/dbraw/zinc/98/87/87/523988787.db2.gz HNDPMLFETDRIHF-CMKODMSKSA-N 0 0 410.562 3.626 50 30 HHEARN COCCOc1ccc(C(F)(F)F)cc1NCC(=O)OCC(F)(F)C(F)F ZINC000001893389 524042973 /nfs/dbraw/zinc/04/29/73/524042973.db2.gz IOMWOUPPBPWIEA-UHFFFAOYSA-N 0 0 407.282 3.586 50 30 HHEARN CCc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)cc1 ZINC000009660444 524052729 /nfs/dbraw/zinc/05/27/29/524052729.db2.gz DKLBWWGBPRKZKE-JTSKRJEESA-N 0 0 401.470 3.660 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3ccc(Cl)cc3)C2)c1 ZINC000006787610 524114193 /nfs/dbraw/zinc/11/41/93/524114193.db2.gz RMCZUSZJBRSCAG-XOBRGWDASA-N 0 0 407.861 3.751 50 30 HHEARN COc1cccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1OC ZINC000040287157 524186240 /nfs/dbraw/zinc/18/62/40/524186240.db2.gz FSAPWDXQFNRKKY-ADLMAVQZSA-N 0 0 408.414 3.659 50 30 HHEARN C[C@H](CCc1ccccc1)NC(=O)[C@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C ZINC000021192265 524245146 /nfs/dbraw/zinc/24/51/46/524245146.db2.gz RESNZHPUOZTIAD-ZHWGIVQOSA-N 0 0 402.560 3.544 50 30 HHEARN COc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4 ZINC000009429827 524326742 /nfs/dbraw/zinc/32/67/42/524326742.db2.gz CDYMRCBMXNQTQX-NUGSKGIGSA-N 0 0 423.498 3.750 50 30 HHEARN COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N1C ZINC000013425276 524329481 /nfs/dbraw/zinc/32/94/81/524329481.db2.gz UJSBFVKJKSKVTP-BWORXHKJSA-N 0 0 403.891 3.939 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973637 524377048 /nfs/dbraw/zinc/37/70/48/524377048.db2.gz RKKCMULIQOWUNJ-UHFFFAOYSA-N 0 0 419.529 3.795 50 30 HHEARN C[C@@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2C1 ZINC000034878997 524734407 /nfs/dbraw/zinc/73/44/07/524734407.db2.gz SGKAPAQOKPOBJJ-CYBMUJFWSA-N 0 0 417.556 3.596 50 30 HHEARN Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012076015 524987504 /nfs/dbraw/zinc/98/75/04/524987504.db2.gz XPEFYDVAKRFUDT-MRXNPFEDSA-N 0 0 416.493 3.743 50 30 HHEARN Cc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)cc1 ZINC000020573430 525077582 /nfs/dbraw/zinc/07/75/82/525077582.db2.gz JIUBQTQQOWOADL-UHFFFAOYSA-N 0 0 422.554 3.708 50 30 HHEARN C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000065565674 525197586 /nfs/dbraw/zinc/19/75/86/525197586.db2.gz NDRPQKNJXYAJCZ-XDQYTSLISA-N 0 0 403.526 3.735 50 30 HHEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000025762826 525385054 /nfs/dbraw/zinc/38/50/54/525385054.db2.gz KOPBFJYXCKCAJP-QFIPXVFZSA-N 0 0 419.481 3.705 50 30 HHEARN COc1ccc2[nH]cc(C(=O)C3=CN(C)CCc4cc5c(c(OC)c43)OCO5)c2c1 ZINC000049543380 525485582 /nfs/dbraw/zinc/48/55/82/525485582.db2.gz OVSJXTYLOIYLMZ-UHFFFAOYSA-N 0 0 406.438 3.626 50 30 biogenic HHEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000027532970 525676509 /nfs/dbraw/zinc/67/65/09/525676509.db2.gz GPXMJGKLEZSPCL-OAQYLSRUSA-N 0 0 418.453 3.905 50 30 HHEARN CSCc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)cc1 ZINC000040139050 525729215 /nfs/dbraw/zinc/72/92/15/525729215.db2.gz OWOVSMJXQXGRPZ-QOCHGBHMSA-N 0 0 417.556 3.615 50 30 HHEARN Cc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1F ZINC000020767054 525968338 /nfs/dbraw/zinc/96/83/38/525968338.db2.gz POSZQACEHWLCOA-UHFFFAOYSA-N 0 0 402.445 3.767 50 30 HHEARN C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(C#N)cc1 ZINC000032910447 526002915 /nfs/dbraw/zinc/00/29/15/526002915.db2.gz BRTDDDYTJMRHIB-CYBMUJFWSA-N 0 0 416.466 3.512 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccccc2F)NCc2c(C)nn(C)c2C)c1 ZINC000032972416 526136544 /nfs/dbraw/zinc/13/65/44/526136544.db2.gz JQDVNBDFNVIJLI-UHFFFAOYSA-N 0 0 409.465 3.583 50 30 HHEARN CSc1nccc(-c2ccc(S(=O)(=O)N(CCC#N)Cc3ccco3)s2)n1 ZINC000008648574 526222939 /nfs/dbraw/zinc/22/29/39/526222939.db2.gz LJAQQJFOIBIICM-UHFFFAOYSA-N 0 0 420.541 3.625 50 30 HHEARN Cc1nnc(NC(=O)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1 ZINC000022752672 526323772 /nfs/dbraw/zinc/32/37/72/526323772.db2.gz LXXCFSFFRONUBF-UHFFFAOYSA-N 0 0 400.335 3.559 50 30 HHEARN N#CCCN(CCC#N)C(=O)COC(=O)CSc1cccc2cccc(Cl)c21 ZINC000022527697 526455408 /nfs/dbraw/zinc/45/54/08/526455408.db2.gz FINRPIIUXCHQOA-UHFFFAOYSA-N 0 0 415.902 3.784 50 30 HHEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000032682585 526498454 /nfs/dbraw/zinc/49/84/54/526498454.db2.gz CGERJLBEDJJVFK-IBGZPJMESA-N 0 0 410.474 3.798 50 30 HHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3F)on2)CC1 ZINC000040087406 526510621 /nfs/dbraw/zinc/51/06/21/526510621.db2.gz VORLDASCFHZHEH-HXUWFJFHSA-N 0 0 408.408 3.642 50 30 HHEARN O=C(CN1CCC(Cn2c3ccccc3nc2C(F)(F)F)CC1)Nc1nncs1 ZINC000036708940 527587501 /nfs/dbraw/zinc/58/75/01/527587501.db2.gz VPXRREJNUMKADV-UHFFFAOYSA-N 0 0 424.452 3.907 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccc(F)cc1 ZINC000032973775 527622383 /nfs/dbraw/zinc/62/23/83/527622383.db2.gz CNARSHBNEJSJLA-UHFFFAOYSA-N 0 0 411.456 3.756 50 30 HHEARN COc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000000657901 557041926 /nfs/dbraw/zinc/04/19/26/557041926.db2.gz RVWDEXGPOMHPPD-HZHRSRAPSA-N 0 0 424.478 3.535 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1OC ZINC000000815902 557090466 /nfs/dbraw/zinc/09/04/66/557090466.db2.gz JWJXLFHPQPNNPD-DLQQFWPKSA-N 0 0 422.481 3.935 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1 ZINC000000914497 557116902 /nfs/dbraw/zinc/11/69/02/557116902.db2.gz KRWJFYUXJRZRPA-OAQYLSRUSA-N 0 0 415.449 3.572 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)CCO2 ZINC000001032644 557148165 /nfs/dbraw/zinc/14/81/65/557148165.db2.gz OUIIKVHQFHQMDL-OPAMFIHVSA-N 0 0 405.450 3.749 50 30 HHEARN COc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001065126 557165907 /nfs/dbraw/zinc/16/59/07/557165907.db2.gz KNESRXNQXJICEB-ODCIPOBUSA-N 0 0 414.365 3.582 50 30 HHEARN COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(F)cc1 ZINC000001101041 557179038 /nfs/dbraw/zinc/17/90/38/557179038.db2.gz FRLFBGADZRGALY-GZIVZEMBSA-N 0 0 405.227 3.650 50 30 HHEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC ZINC000001166385 557221229 /nfs/dbraw/zinc/22/12/29/557221229.db2.gz PCLFIABCXGKNDL-UHFFFAOYSA-N 0 0 420.202 3.771 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(OC)c1OC ZINC000001473728 557269804 /nfs/dbraw/zinc/26/98/04/557269804.db2.gz UGLBFQKZCSJVNN-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000002088590 557312244 /nfs/dbraw/zinc/31/22/44/557312244.db2.gz RNNUJNUKONIUHJ-QFIPXVFZSA-N 0 0 412.530 3.689 50 30 HHEARN C/N=C1/S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1C ZINC000002304770 557335688 /nfs/dbraw/zinc/33/56/88/557335688.db2.gz WNZNMKGQSBGLSV-POJNRUHKSA-N 0 0 404.495 3.812 50 30 HHEARN CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(OC)cc2)ccc2ccccc21 ZINC000002531358 557354908 /nfs/dbraw/zinc/35/49/08/557354908.db2.gz AJLZNOSYRIACEP-ZVHZXABRSA-N 0 0 407.495 3.886 50 30 HHEARN C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3)c2C1 ZINC000034676817 557364200 /nfs/dbraw/zinc/36/42/00/557364200.db2.gz ACSSQIFZXKDHCX-UHFFFAOYSA-N 0 0 407.518 3.759 50 30 HHEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)c1 ZINC000003237907 557462238 /nfs/dbraw/zinc/46/22/38/557462238.db2.gz INNHQERXZBQDAL-BTZNOAQDSA-N 0 0 400.891 3.599 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1 ZINC000004114979 557515323 /nfs/dbraw/zinc/51/53/23/557515323.db2.gz YTMUEDRHVNYOJV-QOEFQVSFSA-N 0 0 419.477 3.767 50 30 HHEARN N=C(COc1ccc(Cl)cc1)NOC(=O)c1ncc(C(F)(F)F)cc1Cl ZINC000004362412 557546739 /nfs/dbraw/zinc/54/67/39/557546739.db2.gz HPRRWGYOWNPTLM-UHFFFAOYSA-N 0 0 408.163 3.915 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)cc1OC ZINC000004435851 557555018 /nfs/dbraw/zinc/55/50/18/557555018.db2.gz AKJYLAOIZQAJAQ-ZHRRBRCNSA-N 0 0 402.454 3.711 50 30 HHEARN O=P1([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OCCCO1 ZINC000004499595 557560205 /nfs/dbraw/zinc/56/02/05/557560205.db2.gz XJSHTXSICDKQBG-SNVBAGLBSA-N 0 0 409.611 3.718 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000004567684 557568524 /nfs/dbraw/zinc/56/85/24/557568524.db2.gz CQLBYMWEUZXSQN-RABLAQOOSA-N 0 0 414.508 3.542 50 30 HHEARN COc1cc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1O ZINC000004599639 557571160 /nfs/dbraw/zinc/57/11/60/557571160.db2.gz RYBCHESWUINBJH-XQNSMLJCSA-N 0 0 410.522 3.617 50 30 HHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F ZINC000004681896 557580821 /nfs/dbraw/zinc/58/08/21/557580821.db2.gz MUNZFYRGLDTGGK-YQMDHOPXSA-N 0 0 413.474 3.981 50 30 HHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1 ZINC000004699861 557583161 /nfs/dbraw/zinc/58/31/61/557583161.db2.gz ZBUIEDRPIUDZGI-YQMDHOPXSA-N 0 0 413.474 3.981 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1 ZINC000004700871 557583632 /nfs/dbraw/zinc/58/36/32/557583632.db2.gz MOBNREDNNBKCCB-WXVFVKJXSA-N 0 0 401.463 3.815 50 30 HHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000004916230 557613915 /nfs/dbraw/zinc/61/39/15/557613915.db2.gz FJNXYAOKDQVHDD-DNVCBOLYSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1OC ZINC000004986673 557620840 /nfs/dbraw/zinc/62/08/40/557620840.db2.gz SCSVAMRECPYAAV-DOTOQJQBSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)cc1 ZINC000004986739 557621016 /nfs/dbraw/zinc/62/10/16/557621016.db2.gz WBFADTQKCNUZCH-KXBFYZLASA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc(C(=N)NOC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC ZINC000005065475 557633544 /nfs/dbraw/zinc/63/35/44/557633544.db2.gz FJFWQYDQGYBHBK-AWEZNQCLSA-N 0 0 400.475 3.632 50 30 HHEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1 ZINC000005349170 557646242 /nfs/dbraw/zinc/64/62/42/557646242.db2.gz RBCDZFYHNHKKLP-IBGZPJMESA-N 0 0 414.421 3.924 50 30 HHEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(COc4ccccc4)nn3cnc1O2 ZINC000005350573 557646472 /nfs/dbraw/zinc/64/64/72/557646472.db2.gz SHIFFFGYYYJSMN-HXUWFJFHSA-N 0 0 414.421 3.828 50 30 HHEARN Cc1ccc(C2N=NC(=S)N2N=Cc2ccccc2OCC(=O)OC(C)C)cc1 ZINC000005417074 557652400 /nfs/dbraw/zinc/65/24/00/557652400.db2.gz JLSXBNWPWHKAGS-WSDLNYQXSA-N 0 0 410.499 3.755 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000005593830 557663824 /nfs/dbraw/zinc/66/38/24/557663824.db2.gz AZABHEKDQSHBMW-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000005838765 557677164 /nfs/dbraw/zinc/67/71/64/557677164.db2.gz GFARQYQBWJLZMW-JYFOCSDGSA-N 0 0 419.393 3.567 50 30 in-vitro HHEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccccc1Cl ZINC000006004336 557683911 /nfs/dbraw/zinc/68/39/11/557683911.db2.gz QWTIHKWHFYXMPY-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000006460179 557703505 /nfs/dbraw/zinc/70/35/05/557703505.db2.gz IDQBXJNYKVVBBH-IBGZPJMESA-N 0 0 423.446 3.891 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2F)cc1OC ZINC000006820358 557725189 /nfs/dbraw/zinc/72/51/89/557725189.db2.gz TWJJRTIQLIZXQG-CJNGLKHVSA-N 0 0 413.420 3.986 50 30 HHEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 ZINC000008398566 557786328 /nfs/dbraw/zinc/78/63/28/557786328.db2.gz CYFAFVHIKBXAOJ-UHFFFAOYSA-N 0 0 400.548 3.924 50 30 HHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008407971 557787022 /nfs/dbraw/zinc/78/70/22/557787022.db2.gz WGKXUUKCYFJCAS-IBGZPJMESA-N 0 0 420.506 3.854 50 30 HHEARN CC(=CC(=O)C(F)(F)F)Nc1ccc(C(=O)N2NC(C)=C[C@@]2(O)C(F)(F)F)cc1 ZINC000008989873 557817533 /nfs/dbraw/zinc/81/75/33/557817533.db2.gz FFESBHRKLUCJIK-LOWQCSRCSA-N 0 0 423.313 3.606 50 30 HHEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1 ZINC000022781876 557820807 /nfs/dbraw/zinc/82/08/07/557820807.db2.gz APYIQCAUPTXVEY-UHFFFAOYSA-N 0 0 424.548 3.905 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 ZINC000009339530 557837918 /nfs/dbraw/zinc/83/79/18/557837918.db2.gz TUYZKAHKCXUXHE-HNNXBMFYSA-N 0 0 422.300 3.735 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCCc3cccc(F)c32)c1C#N ZINC000022846864 557841025 /nfs/dbraw/zinc/84/10/25/557841025.db2.gz QNXNHYISJNSVDX-SFHVURJKSA-N 0 0 410.493 3.686 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccn1 ZINC000019770351 558279384 /nfs/dbraw/zinc/27/93/84/558279384.db2.gz GKQUJKLEIAAPMA-MHECFPHRSA-N 0 0 418.493 3.633 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1 ZINC000019770352 558279447 /nfs/dbraw/zinc/27/94/47/558279447.db2.gz GKQUJKLEIAAPMA-UUOWRZLLSA-N 0 0 418.493 3.633 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccn1 ZINC000019770353 558279465 /nfs/dbraw/zinc/27/94/65/558279465.db2.gz GKQUJKLEIAAPMA-HOYKHHGWSA-N 0 0 418.493 3.633 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000019774528 558280841 /nfs/dbraw/zinc/28/08/41/558280841.db2.gz PFUPXITXGPXMHX-JOCHJYFZSA-N 0 0 404.466 3.672 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000011914616 558297388 /nfs/dbraw/zinc/29/73/88/558297388.db2.gz NOYPCNFGUBFIQV-NRFANRHFSA-N 0 0 409.482 3.600 50 30 HHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2ccc(Cl)cc2)S1 ZINC000013423910 558532062 /nfs/dbraw/zinc/53/20/62/558532062.db2.gz UCJQKRUPRQDTQW-XOMICKMZSA-N 0 0 403.891 3.939 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1 ZINC000013482350 558534388 /nfs/dbraw/zinc/53/43/88/558534388.db2.gz HGTSHSMNNIXMTE-ZTHZXAOBSA-N 0 0 422.481 3.935 50 30 HHEARN COc1ccc(/C(C)=N/OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000013618685 558550161 /nfs/dbraw/zinc/55/01/61/558550161.db2.gz ZRHOHVWIGHIAKJ-ZMOGYAJESA-N 0 0 413.499 3.895 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(CCCc2ccccc2)/C1=C/c1ccncc1 ZINC000013690934 558572806 /nfs/dbraw/zinc/57/28/06/558572806.db2.gz MKHWXEWXVFFVKM-HEHNFIMWSA-N 0 0 404.491 3.943 50 30 HHEARN COc1cc(C#N)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F ZINC000059926173 558618915 /nfs/dbraw/zinc/61/89/15/558618915.db2.gz OYWBEUWQKCRLQA-UHFFFAOYSA-N 0 0 409.755 3.794 50 30 HHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(C(=O)C3CC3)CC2)c1C#N ZINC000014136873 558624450 /nfs/dbraw/zinc/62/44/50/558624450.db2.gz MIZQLIVQVDPXOA-UHFFFAOYSA-N 0 0 411.550 3.624 50 30 HHEARN COc1ccc(CCNC(=NC(=O)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000014161598 558626386 /nfs/dbraw/zinc/62/63/86/558626386.db2.gz PSFVTMXLHRFAMO-UHFFFAOYSA-N 0 0 418.501 3.934 50 30 HHEARN O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000001220238 558776351 /nfs/dbraw/zinc/77/63/51/558776351.db2.gz YTPNXUIMBBTMAW-UHFFFAOYSA-N 0 0 424.500 3.773 50 30 HHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1 ZINC000016737204 558802785 /nfs/dbraw/zinc/80/27/85/558802785.db2.gz WQNNKTSXNRYAKO-FQEVSTJZSA-N 0 0 413.445 3.575 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000016736520 558802799 /nfs/dbraw/zinc/80/27/99/558802799.db2.gz HMNOBXSNAPPDEU-HXUWFJFHSA-N 0 0 404.422 3.770 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000016736523 558802849 /nfs/dbraw/zinc/80/28/49/558802849.db2.gz HBFQIBVEVPRPML-FQEVSTJZSA-N 0 0 404.422 3.770 50 30 HHEARN CC[C@@H](C)c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000017089246 558817926 /nfs/dbraw/zinc/81/79/26/558817926.db2.gz BWJUFMAHKUFPOP-QKIXXSFTSA-N 0 0 412.515 3.911 50 30 HHEARN CC(=NN=C(N)Sc1cc(O)n(-c2cccc(Cl)c2)c1O)c1cccs1 ZINC000018115797 558831321 /nfs/dbraw/zinc/83/13/21/558831321.db2.gz XTUFATGFDUMBJN-DGURAOSJSA-N 0 0 406.920 3.506 50 30 HHEARN O=C1Nc2ccccc2C1=NC(=Nc1ccccc1)N=C1N=C2c3ccccc3N=C2N1 ZINC000018222641 558834107 /nfs/dbraw/zinc/83/41/07/558834107.db2.gz PUJLKCWBXWGVKJ-UHFFFAOYSA-N 0 0 417.432 3.798 50 30 HHEARN Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@]3(C#N)CCSC3)cc12 ZINC000071957009 558847387 /nfs/dbraw/zinc/84/73/87/558847387.db2.gz SNMVPYNRDIWXGR-LJQANCHMSA-N 0 0 400.504 3.723 50 30 HHEARN CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1 ZINC000013637646 558849170 /nfs/dbraw/zinc/84/91/70/558849170.db2.gz IXCRGIXIFGTJCZ-NSHDSACASA-N 0 0 402.545 3.511 50 30 HHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000013690575 558855605 /nfs/dbraw/zinc/85/56/05/558855605.db2.gz YMUFBTZSGVYLAV-IBGZPJMESA-N 0 0 422.872 3.853 50 30 HHEARN CC1(C)Cc2c(C#N)c(OCc3ccccc3Cl)nc(N3CCOCC3)c2CO1 ZINC000071279916 558864300 /nfs/dbraw/zinc/86/43/00/558864300.db2.gz DBPLFJBPXJVWKW-UHFFFAOYSA-N 0 0 413.905 3.874 50 30 HHEARN CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccccc3C#N)C1=O)OCO2 ZINC000004690110 558893696 /nfs/dbraw/zinc/89/36/96/558893696.db2.gz DWMQNZDDOFHGQS-UFWORHAWSA-N 0 0 408.435 3.922 50 30 HHEARN Cc1cccc(C)c1NC(=O)CON=C(N)c1ccc(Oc2ccc(F)cc2)nc1 ZINC000058050272 558896951 /nfs/dbraw/zinc/89/69/51/558896951.db2.gz NEYMZAFLDZNZAX-UHFFFAOYSA-N 0 0 408.433 3.905 50 30 HHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@H](c2nc3cc(C)ccc3[nH]2)C1 ZINC000058198352 558911181 /nfs/dbraw/zinc/91/11/81/558911181.db2.gz UILZJHWLNSUQCH-IBGZPJMESA-N 0 0 418.545 3.937 50 30 HHEARN COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c1OC ZINC000004716108 558915482 /nfs/dbraw/zinc/91/54/82/558915482.db2.gz HAMMORFBHOAOJV-MRXNPFEDSA-N 0 0 400.504 3.675 50 30 HHEARN CCOc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(F)F ZINC000004716245 558915688 /nfs/dbraw/zinc/91/56/88/558915688.db2.gz KZUSGCVSRCZDEI-KRWDZBQOSA-N 0 0 404.417 3.936 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)cc1Br ZINC000004716133 558915696 /nfs/dbraw/zinc/91/56/96/558915696.db2.gz DEDGKTGUXYQFQW-MRXNPFEDSA-N 0 0 403.280 3.707 50 30 HHEARN Cc1cc(NC(=O)C2=C(C)N(CC(C)C)C(=S)N[C@H]2c2cccc(C#N)c2)no1 ZINC000011204063 558947064 /nfs/dbraw/zinc/94/70/64/558947064.db2.gz ONSOATMCEUEDKI-IBGZPJMESA-N 0 0 409.515 3.655 50 30 HHEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)o1 ZINC000021799669 558951712 /nfs/dbraw/zinc/95/17/12/558951712.db2.gz IQMSGIXPVVNNMK-VAWYXSNFSA-N 0 0 414.465 3.688 50 30 HHEARN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000021799636 558951743 /nfs/dbraw/zinc/95/17/43/558951743.db2.gz LKEKYXDXFRZVTP-BQYQJAHWSA-N 0 0 408.845 3.925 50 30 HHEARN COc1ccccc1NC(=O)c1c(C)nc2c(c1-c1ccco1)[C@H](N)[C@H](C#N)S2 ZINC000096602448 558981615 /nfs/dbraw/zinc/98/16/15/558981615.db2.gz MDSGIEHRVSWLMW-HNAYVOBHSA-N 0 0 406.467 3.909 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1 ZINC000004728098 558985094 /nfs/dbraw/zinc/98/50/94/558985094.db2.gz QOWQRCIKNWOAEA-PZROIBLQSA-N 0 0 401.509 3.603 50 30 HHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1ccc3[nH]cnc3c1)C2 ZINC000097087414 558991010 /nfs/dbraw/zinc/99/10/10/558991010.db2.gz CXMBARQBKJNIAI-DEOSSOPVSA-N 0 0 416.529 3.560 50 30 HHEARN CCCCCCCCn1c(N=NC(C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097970893 558997893 /nfs/dbraw/zinc/99/78/93/558997893.db2.gz AQACRJZPFFZMCR-XYGWBWBKSA-N 0 0 410.522 3.620 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742226 559044646 /nfs/dbraw/zinc/04/46/46/559044646.db2.gz IJXZRPGPNNLOHZ-LXIYXOSZSA-N 0 0 401.509 3.603 50 30 HHEARN C=CCOc1c(Br)cc(/C=C2/c3ccccc3C(=O)NC2=O)cc1OC ZINC000011333026 559056225 /nfs/dbraw/zinc/05/62/25/559056225.db2.gz ACHBIZRIOOQYKB-DHDCSXOGSA-N 0 0 414.255 3.833 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000086005697 559058003 /nfs/dbraw/zinc/05/80/03/559058003.db2.gz DVPDDQNCGICTPE-OAQYLSRUSA-N 0 0 419.456 3.999 50 30 HHEARN N#Cc1ccc(OCCOC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000011458668 559077141 /nfs/dbraw/zinc/07/71/41/559077141.db2.gz QAZZISYKOYTUED-GOSISDBHSA-N 0 0 412.873 3.686 50 30 HHEARN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000095108921 559079423 /nfs/dbraw/zinc/07/94/23/559079423.db2.gz LYYKXBCENXKDFM-HNNXBMFYSA-N 0 0 407.417 3.978 50 30 HHEARN COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000097466948 559118954 /nfs/dbraw/zinc/11/89/54/559118954.db2.gz WNSLSAAEFAWGMS-NOQVSKCTSA-N 0 0 414.483 3.955 50 30 HHEARN CC1(C)CC(=O)C(C(c2ccc(O)cc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100005178 559128430 /nfs/dbraw/zinc/12/84/30/559128430.db2.gz YOHDMGBLKYYXTO-LJQANCHMSA-N 0 0 400.471 3.957 50 30 HHEARN CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccco2)cc1)N1C(=O)c2ccccc2C1=O ZINC000100518954 559136168 /nfs/dbraw/zinc/13/61/68/559136168.db2.gz UDUGBGAHHOTOLP-JAMLUQCHSA-N 0 0 416.433 3.801 50 30 HHEARN CC1(C)CC2=C(Sc3ccccc3N2)C(O)=C1C(=O)C(=O)Nc1cccc(O)c1 ZINC000100721892 559138311 /nfs/dbraw/zinc/13/83/11/559138311.db2.gz OFFSRWOLIDPBSZ-KRWDZBQOSA-N 0 0 408.479 3.944 50 30 HHEARN CCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 ZINC000100721017 559138350 /nfs/dbraw/zinc/13/83/50/559138350.db2.gz VRKQGQNXZDZDPQ-UHFFFAOYSA-N 0 0 400.548 3.545 50 30 HHEARN N#Cc1ccsc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000014237532 559161452 /nfs/dbraw/zinc/16/14/52/559161452.db2.gz ZXKQIXODBXHALX-UHFFFAOYSA-N 0 0 417.556 3.756 50 30 HHEARN CN(C)/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000005256994 559162532 /nfs/dbraw/zinc/16/25/32/559162532.db2.gz SQOZRLUOAOQUAY-OBGWFSINSA-N 0 0 401.713 3.800 50 30 HHEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000011691963 559185589 /nfs/dbraw/zinc/18/55/89/559185589.db2.gz CCIDEZDQNZCDIP-XYJFISCASA-N 0 0 410.518 3.830 50 30 HHEARN O/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 ZINC000100467730 559204231 /nfs/dbraw/zinc/20/42/31/559204231.db2.gz TUOWVZALXAMCRA-LFVJCYFKSA-N 0 0 402.779 3.851 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005013194 559228191 /nfs/dbraw/zinc/22/81/91/559228191.db2.gz MQUWHMDIQWYUCW-IBGZPJMESA-N 0 0 410.426 3.982 50 30 HHEARN COc1ccccc1/N=C1/S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C ZINC000100570275 559230523 /nfs/dbraw/zinc/23/05/23/559230523.db2.gz YCCALGFHIHTVLB-QKDOTCOFSA-N 0 0 403.891 3.939 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)c(C)c1 ZINC000005027667 559230527 /nfs/dbraw/zinc/23/05/27/559230527.db2.gz MPQWHZFRWIOHKY-OAQYLSRUSA-N 0 0 424.497 3.794 50 30 HHEARN CCCCN(CCCC)C(=S)N/N=C1/C(=O)Nc2ccc(Br)cc21 ZINC000005092992 559244163 /nfs/dbraw/zinc/24/41/63/559244163.db2.gz UCKJXLTYVFYAFY-UHFFFAOYSA-N 0 0 411.369 3.882 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1 ZINC000100631677 559247207 /nfs/dbraw/zinc/24/72/07/559247207.db2.gz RTKSHCVGXUSBJZ-VBKZILBWSA-N 0 0 421.522 3.901 50 30 HHEARN N#C[C@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000005150405 559252119 /nfs/dbraw/zinc/25/21/19/559252119.db2.gz YXZJGJVKENDFID-GOSISDBHSA-N 0 0 412.902 3.922 50 30 HHEARN Cn1c2ccccc2nc1C1=C(N)N(c2ccc(OCc3ccccc3)cc2)CC1=O ZINC000005182993 559290068 /nfs/dbraw/zinc/29/00/68/559290068.db2.gz MCEIALBAEGQWLQ-UHFFFAOYSA-N 0 0 410.477 3.869 50 30 HHEARN CC[C@H](C)C(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000005274255 560561308 /nfs/dbraw/zinc/56/13/08/560561308.db2.gz OVINKXATWSISSM-AWEZNQCLSA-N 0 0 422.533 3.756 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1 ZINC000005408616 560583584 /nfs/dbraw/zinc/58/35/84/560583584.db2.gz AOBWWXSHAQTGQQ-OAQYLSRUSA-N 0 0 415.449 3.654 50 30 HHEARN CCCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000005431751 560587372 /nfs/dbraw/zinc/58/73/72/560587372.db2.gz AQMHGELKAWRKFI-XDHOZWIPSA-N 0 0 411.321 3.859 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000003283770 560591479 /nfs/dbraw/zinc/59/14/79/560591479.db2.gz CTPMXZFYBBLNMK-FMIVXFBMSA-N 0 0 400.381 3.791 50 30 HHEARN COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c([N+](=O)[O-])cc1OC ZINC000005558341 560614314 /nfs/dbraw/zinc/61/43/14/560614314.db2.gz BIJWPOXZYGNWGO-LZYBPNLTSA-N 0 0 403.391 3.643 50 30 HHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Br)cc2F)cc1 ZINC000007712953 560636018 /nfs/dbraw/zinc/63/60/18/560636018.db2.gz UFUIEGCZQRHDQE-UXBLZVDNSA-N 0 0 406.251 3.951 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccc(OC)c1 ZINC000004736509 560736238 /nfs/dbraw/zinc/73/62/38/560736238.db2.gz AVHDSRBUAAZUJK-UHFFFAOYSA-N 0 0 401.517 3.635 50 30 HHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909967 560762571 /nfs/dbraw/zinc/76/25/71/560762571.db2.gz LTCVYEAVDWAAFS-XDOYNYLZSA-N 0 0 416.886 3.756 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2)c(C)c1 ZINC000018063107 560774463 /nfs/dbraw/zinc/77/44/63/560774463.db2.gz RMLAEOJRFACXDP-NRFANRHFSA-N 0 0 408.498 3.534 50 30 HHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nc(C)cc(N)n2)c1C#N ZINC000024417449 560785485 /nfs/dbraw/zinc/78/54/85/560785485.db2.gz OULJLDYZVVQURU-UHFFFAOYSA-N 0 0 424.505 3.575 50 30 HHEARN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000101238463 560789436 /nfs/dbraw/zinc/78/94/36/560789436.db2.gz JIYBIUMRFZYGLJ-ZRBLBEILSA-N 0 0 409.445 3.918 50 30 HHEARN CCCCCCCCC(=O)Nc1nnc(N2CCN(c3ccccn3)CC2)s1 ZINC000101388634 560794008 /nfs/dbraw/zinc/79/40/08/560794008.db2.gz QHRXNNHEXWBNNJ-UHFFFAOYSA-N 0 0 402.568 3.949 50 30 HHEARN CC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1 ZINC000101501919 560796587 /nfs/dbraw/zinc/79/65/87/560796587.db2.gz UUPDKDNNBYRBIG-OAQYLSRUSA-N 0 0 412.453 3.641 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102523337 560816017 /nfs/dbraw/zinc/81/60/17/560816017.db2.gz JPXBJDFNPMAQJM-WOOAAIBNSA-N 0 0 401.378 3.616 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000102706164 560820609 /nfs/dbraw/zinc/82/06/09/560820609.db2.gz NZYUKCNDPNPAED-LFVOPCPISA-N 0 0 420.421 3.627 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102926684 560834362 /nfs/dbraw/zinc/83/43/62/560834362.db2.gz WOZLCPMURISAQK-JBCNATCCSA-N 0 0 419.433 3.919 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)o1 ZINC000102933610 560835688 /nfs/dbraw/zinc/83/56/88/560835688.db2.gz IIKWRWJYZSVZQK-MRJHHRETSA-N 0 0 417.465 3.671 50 30 HHEARN CCCCCCCCc1nnc(NC(=O)c2cn(CC(OCC)OCC)nn2)s1 ZINC000103014167 560836773 /nfs/dbraw/zinc/83/67/73/560836773.db2.gz VGZTYRVOKGEQCD-UHFFFAOYSA-N 0 0 424.571 3.684 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000103992924 560846568 /nfs/dbraw/zinc/84/65/68/560846568.db2.gz UAORQAOVLGAMOZ-YDJIHCHBSA-N 0 0 416.389 3.927 50 30 HHEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)c1 ZINC000045939651 568421669 /nfs/dbraw/zinc/42/16/69/568421669.db2.gz SIIMGWRCSIYRLR-UHFFFAOYSA-N 0 0 402.454 3.825 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)cc2)cc1 ZINC000045939743 568421707 /nfs/dbraw/zinc/42/17/07/568421707.db2.gz AELVGEVZIVQHBA-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(OC)c2)cc1 ZINC000046125488 568428494 /nfs/dbraw/zinc/42/84/94/568428494.db2.gz NSBXGJPTJKLDHK-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2OC)c1 ZINC000046126085 568428591 /nfs/dbraw/zinc/42/85/91/568428591.db2.gz KNKYQTYUUPLEAF-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046126849 568428697 /nfs/dbraw/zinc/42/86/97/568428697.db2.gz GVGWEDIJZGYEEV-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1C ZINC000046127360 568428832 /nfs/dbraw/zinc/42/88/32/568428832.db2.gz AETPLGLVAXCHHU-UHFFFAOYSA-N 0 0 402.454 3.825 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccccc2)NCc2cccnc2)cc(OC)c1OC ZINC000046128685 568429022 /nfs/dbraw/zinc/42/90/22/568429022.db2.gz ZXOBYEMHMPVMAQ-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2C)c1 ZINC000046131669 568429392 /nfs/dbraw/zinc/42/93/92/568429392.db2.gz VEMPISLXMRVHMX-SFHVURJKSA-N 0 0 411.502 3.698 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)cc(C)c2)c1 ZINC000046131554 568429434 /nfs/dbraw/zinc/42/94/34/568429434.db2.gz QOYSJMVMFMKJGB-LJQANCHMSA-N 0 0 411.502 3.698 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NC[C@@H]2CCCO2)cc1 ZINC000046133402 568429546 /nfs/dbraw/zinc/42/95/46/568429546.db2.gz SLCLMRTWSHWKQE-NRFANRHFSA-N 0 0 408.502 3.584 50 30 HHEARN COc1cccc(O[C@H]2C(=O)N(CCc3csc(C)n3)[C@@H]2c2ccc(C#N)cc2)c1 ZINC000048289943 568435131 /nfs/dbraw/zinc/43/51/31/568435131.db2.gz ASXIDVDERQOYDK-FGZHOGPDSA-N 0 0 419.506 3.905 50 30 HHEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1 ZINC000048324799 568438463 /nfs/dbraw/zinc/43/84/63/568438463.db2.gz JAGVSPIPDKYNJE-KGVIQGDOSA-N 0 0 401.526 3.823 50 30 HHEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N ZINC000000713410 568465011 /nfs/dbraw/zinc/46/50/11/568465011.db2.gz SNGYNSJAEYTRLY-UHFFFAOYSA-N 0 0 406.305 3.901 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)cc1 ZINC000024843165 568470571 /nfs/dbraw/zinc/47/05/71/568470571.db2.gz JJZLOQMLXRAXPE-UHFFFAOYSA-N 0 0 423.314 3.760 50 30 HHEARN CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000801605 568484789 /nfs/dbraw/zinc/48/47/89/568484789.db2.gz RMUCEPOSQSLYKU-FQEVSTJZSA-N 0 0 404.422 3.852 50 30 HHEARN CCCCc1nc(NCCNC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000095475569 568630013 /nfs/dbraw/zinc/63/00/13/568630013.db2.gz YXXBHQLIIYOTFS-UHFFFAOYSA-N 0 0 406.530 3.989 50 30 HHEARN CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421223 568720120 /nfs/dbraw/zinc/72/01/20/568720120.db2.gz MHIVPTAXRPIDAV-HNNXBMFYSA-N 0 0 402.520 3.844 50 30 HHEARN COc1cc(C(=O)OCCOc2ccc(C#N)cc2)cc(OC)c1Br ZINC000018665441 568738374 /nfs/dbraw/zinc/73/83/74/568738374.db2.gz UDGHFXFHQQCWLM-UHFFFAOYSA-N 0 0 406.232 3.574 50 30 HHEARN CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)cc3)c(C#N)cc2c1 ZINC000000884791 568738511 /nfs/dbraw/zinc/73/85/11/568738511.db2.gz SAHDGSQATZURLW-UHFFFAOYSA-N 0 0 407.495 3.922 50 30 HHEARN N#Cc1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2c(Cl)cccc2Cl)c1=O ZINC000001039300 568764201 /nfs/dbraw/zinc/76/42/01/568764201.db2.gz OLLUHVIGDBLUNU-UHFFFAOYSA-N 0 0 406.656 3.879 50 30 HHEARN Cc1oc(NC(=O)[C@@H](C)N2CCC[C@H](c3nc(C(F)(F)F)c[nH]3)C2)c(C#N)c1C ZINC000225537456 568772255 /nfs/dbraw/zinc/77/22/55/568772255.db2.gz LOQASHDHXMJCEC-YPMHNXCESA-N 0 0 409.412 3.717 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1 ZINC000002503512 568777426 /nfs/dbraw/zinc/77/74/26/568777426.db2.gz GYZJYMVWCPRJLU-LJQANCHMSA-N 0 0 400.500 3.853 50 30 HHEARN Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000002621172 568787789 /nfs/dbraw/zinc/78/77/89/568787789.db2.gz HECKSYIMRIAAFC-UHFFFAOYSA-N 0 0 405.479 3.944 50 30 HHEARN COc1cc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)ccc1OC(F)F ZINC000002649798 568795925 /nfs/dbraw/zinc/79/59/25/568795925.db2.gz LFBIPTOKQJJTQW-UHFFFAOYSA-N 0 0 421.469 3.789 50 30 HHEARN N#Cc1ccccc1Cn1c2sc3c(c2c(=O)n(Cc2ccccc2)c1=O)CCC3 ZINC000002687590 568800770 /nfs/dbraw/zinc/80/07/70/568800770.db2.gz AJTNQKDEFPLWFH-UHFFFAOYSA-N 0 0 413.502 3.682 50 30 HHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1cc(C)ccc1[N+](=O)[O-] ZINC000002792730 568810240 /nfs/dbraw/zinc/81/02/40/568810240.db2.gz GJJUCLMZGLXCBO-KEBDBYFISA-N 0 0 413.459 3.936 50 30 HHEARN N#Cc1c(NC(=O)CSc2nc(N)n[nH]2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000012488034 568838867 /nfs/dbraw/zinc/83/88/67/568838867.db2.gz WLSZRFHCKKDHKX-UHFFFAOYSA-N 0 0 416.466 3.916 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000003024946 568841211 /nfs/dbraw/zinc/84/12/11/568841211.db2.gz UKLRHABYBDCABC-UHFFFAOYSA-N 0 0 402.369 3.561 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccc(OC)cc3)c2)c1 ZINC000012545182 568850050 /nfs/dbraw/zinc/85/00/50/568850050.db2.gz LQLNETARXYNIGM-UHFFFAOYSA-N 0 0 414.461 3.932 50 30 HHEARN CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(Br)cc2)nc1C ZINC000003176289 568859808 /nfs/dbraw/zinc/85/98/08/568859808.db2.gz HXFSRSKYJPUCCM-UHFFFAOYSA-N 0 0 404.289 3.958 50 30 HHEARN N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000003216680 568862841 /nfs/dbraw/zinc/86/28/41/568862841.db2.gz WIGZPKQDGMTVNO-SFHVURJKSA-N 0 0 422.510 3.618 50 30 HHEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1 ZINC000012582878 568865242 /nfs/dbraw/zinc/86/52/42/568865242.db2.gz MPWIKNFCZWVKSS-UHFFFAOYSA-N 0 0 412.453 3.548 50 30 HHEARN COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1OC ZINC000003235222 568865451 /nfs/dbraw/zinc/86/54/51/568865451.db2.gz MNVOXFRMIBYKKS-UHFFFAOYSA-N 0 0 411.458 3.683 50 30 HHEARN C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O ZINC000003249571 568867481 /nfs/dbraw/zinc/86/74/81/568867481.db2.gz FWBKQPBKEAPLNC-UHFFFAOYSA-N 0 0 404.495 3.621 50 30 HHEARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)cc1 ZINC000003258961 568868887 /nfs/dbraw/zinc/86/88/87/568868887.db2.gz QAHPNICPGQPIRX-UHFFFAOYSA-N 0 0 422.462 3.725 50 30 HHEARN Cc1nc(-c2ccc(CCNC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)cc2)cs1 ZINC000012621205 568877280 /nfs/dbraw/zinc/87/72/80/568877280.db2.gz QDQSDOQVRNYMAT-UHFFFAOYSA-N 0 0 420.538 3.587 50 30 HHEARN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000334156942 568885751 /nfs/dbraw/zinc/88/57/51/568885751.db2.gz LRMIXJMNTHBAGM-UHFFFAOYSA-O 0 0 422.490 3.534 50 30 HHEARN CC(=O)N=C1C=CC2=S=C(/C=C/C=C/C=C\N(C)c3ccccc3)N(CCO)C2=C1 ZINC000334157238 568885801 /nfs/dbraw/zinc/88/58/01/568885801.db2.gz HHZCODWNTFBDNJ-SHBJIXPKSA-N 0 0 419.550 3.534 50 30 HHEARN C=CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000003371719 568890665 /nfs/dbraw/zinc/89/06/65/568890665.db2.gz NPGGUHHHWYFMBN-UHFFFAOYSA-N 0 0 424.872 3.594 50 30 HHEARN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sccc1C#N ZINC000003373800 568891075 /nfs/dbraw/zinc/89/10/75/568891075.db2.gz WMJGIIYRWSNYCG-UHFFFAOYSA-N 0 0 414.874 3.622 50 30 HHEARN CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1OC ZINC000003406581 568897325 /nfs/dbraw/zinc/89/73/25/568897325.db2.gz QGWPXEYOOUXPQK-AWEZNQCLSA-N 0 0 407.499 3.965 50 30 HHEARN C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1cccc(C#N)c1 ZINC000003451815 568905805 /nfs/dbraw/zinc/90/58/05/568905805.db2.gz JVAPMWKVUSUJCZ-LBPRGKRZSA-N 0 0 424.551 3.995 50 30 HHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000001249782 568908636 /nfs/dbraw/zinc/90/86/36/568908636.db2.gz DTFCAGHVHLXPTI-LGJNPRDNSA-N 0 0 416.485 3.530 50 30 HHEARN COc1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000083309716 568913945 /nfs/dbraw/zinc/91/39/45/568913945.db2.gz IQJSBMPNANFEES-UFIXSJTLSA-N 0 0 403.891 3.939 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2)ccc1C ZINC000046130568 568931034 /nfs/dbraw/zinc/93/10/34/568931034.db2.gz DZZANEMVMWZTAT-FQEVSTJZSA-N 0 0 408.502 3.639 50 30 HHEARN Cc1c(/N=C/c2ccc(OC(=O)c3ccccn3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000004076470 568938237 /nfs/dbraw/zinc/93/82/37/568938237.db2.gz FVTWFTREHLXOIP-WGOQTCKBSA-N 0 0 412.449 3.849 50 30 HHEARN Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000004538888 568963873 /nfs/dbraw/zinc/96/38/73/568963873.db2.gz KIUKFZBUGBFXIX-UHFFFAOYSA-N 0 0 409.423 3.906 50 30 HHEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000004680783 568964062 /nfs/dbraw/zinc/96/40/62/568964062.db2.gz VTOBQGUXLWRLAC-HXUWFJFHSA-N 0 0 407.470 3.827 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccccc1OC ZINC000004943668 568964579 /nfs/dbraw/zinc/96/45/79/568964579.db2.gz ZEVBJDMINISCGK-UHFFFAOYSA-N 0 0 413.861 3.992 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1cccs1 ZINC000007990979 568976047 /nfs/dbraw/zinc/97/60/47/568976047.db2.gz DPCXIZSGNBCZHP-CQSZACIVSA-N 0 0 403.529 3.894 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 ZINC000008192715 568981534 /nfs/dbraw/zinc/98/15/34/568981534.db2.gz YHEWUKZZBUPPPV-UHFFFAOYSA-N 0 0 400.504 3.935 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000008882738 568984414 /nfs/dbraw/zinc/98/44/14/568984414.db2.gz QGAMAORZKPYZKI-UHFFFAOYSA-N 0 0 404.451 3.706 50 30 HHEARN C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C#N)cc1 ZINC000008274002 568986742 /nfs/dbraw/zinc/98/67/42/568986742.db2.gz MPOALEPBAVDOHZ-AWEZNQCLSA-N 0 0 420.542 3.947 50 30 HHEARN C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C#N)cc1 ZINC000008274007 568986867 /nfs/dbraw/zinc/98/68/67/568986867.db2.gz MPOALEPBAVDOHZ-CQSZACIVSA-N 0 0 420.542 3.947 50 30 HHEARN CCOC(=O)c1sc2ncn(/N=C/c3c(O)ccc4ccccc43)c(=O)c2c1C ZINC000001465992 568990932 /nfs/dbraw/zinc/99/09/32/568990932.db2.gz KCEJGCZLYKEEKI-AUEPDCJTSA-N 0 0 407.451 3.684 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)[C@@H]3Cc4ccccc4S3)n2)n[nH]c1=S ZINC000012789193 568996240 /nfs/dbraw/zinc/99/62/40/568996240.db2.gz CZHYSSOECNMBEG-AWEZNQCLSA-N 0 0 415.569 3.829 50 30 HHEARN C=CCn1c(SCc2cn3ccccc3n2)nnc1[C@H]1COc2ccccc2O1 ZINC000006105811 569002983 /nfs/dbraw/zinc/00/29/83/569002983.db2.gz OBUQXOVHHWPJEN-GOSISDBHSA-N 0 0 405.483 3.917 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)cc2c1=O ZINC000000641587 569005878 /nfs/dbraw/zinc/00/58/78/569005878.db2.gz LFDXUPQKLXKCKS-UHFFFAOYSA-N 0 0 411.552 3.629 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1C ZINC000002352987 569007163 /nfs/dbraw/zinc/00/71/63/569007163.db2.gz DAIUHEAEBQNTAS-UHFFFAOYSA-N 0 0 408.483 3.899 50 30 HHEARN C=CCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21 ZINC000002335577 569007165 /nfs/dbraw/zinc/00/71/65/569007165.db2.gz LEVNCOJHAPVOFP-UHFFFAOYSA-N 0 0 404.426 3.516 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000001464645 569009524 /nfs/dbraw/zinc/00/95/24/569009524.db2.gz UHWAHXKXSALGJE-SFHVURJKSA-N 0 0 421.478 3.946 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccccc1Br ZINC000002502855 569009575 /nfs/dbraw/zinc/00/95/75/569009575.db2.gz VQBVKMKQYPMLSJ-MRXNPFEDSA-N 0 0 421.316 3.829 50 30 HHEARN C=CCn1c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2sc1=O ZINC000015865089 569016544 /nfs/dbraw/zinc/01/65/44/569016544.db2.gz KTPQEIFRTIOKGB-UHFFFAOYSA-N 0 0 400.456 3.527 50 30 HHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000017094034 569017000 /nfs/dbraw/zinc/01/70/00/569017000.db2.gz CQTFJMUISXHWHB-UHFFFAOYSA-N 0 0 424.526 3.803 50 30 HHEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000019774718 569018389 /nfs/dbraw/zinc/01/83/89/569018389.db2.gz VFYKYEAYIRNZDF-UHFFFAOYSA-N 0 0 402.538 3.691 50 30 HHEARN C=CCc1ccc(OCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1 ZINC000019939694 569018587 /nfs/dbraw/zinc/01/85/87/569018587.db2.gz GTRFCJKCLIELRG-UHFFFAOYSA-N 0 0 407.514 3.685 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000015952623 569024513 /nfs/dbraw/zinc/02/45/13/569024513.db2.gz DUEWDAIHBSLVJT-HXUWFJFHSA-N 0 0 415.449 3.967 50 30 HHEARN C[C@@H](c1nc2ccccc2s1)N1CCN(CCC(=O)Nc2cccc(C#N)c2)CC1 ZINC000026263005 569030750 /nfs/dbraw/zinc/03/07/50/569030750.db2.gz VDAHAIOAZVGAEM-KRWDZBQOSA-N 0 0 419.554 3.875 50 30 HHEARN Cc1ccc(C#N)cc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000063960893 569035485 /nfs/dbraw/zinc/03/54/85/569035485.db2.gz DZZYINVZJQKQKS-UHFFFAOYSA-N 0 0 424.551 3.915 50 30 HHEARN COc1ccc(C([O-])=C2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 ZINC000006412893 569046851 /nfs/dbraw/zinc/04/68/51/569046851.db2.gz SPDKWZVGDDDITK-LJQANCHMSA-N 0 0 408.385 3.914 50 30 HHEARN C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000035643777 569047057 /nfs/dbraw/zinc/04/70/57/569047057.db2.gz CLQOAZDMLVMGKV-LLVKDONJSA-N 0 0 414.380 3.765 50 30 in-vitro HHEARN CN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000252581639 569051276 /nfs/dbraw/zinc/05/12/76/569051276.db2.gz GVAIBZQFONLXRM-ZWRCVPGVSA-N 0 0 412.283 3.842 50 30 HHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)/C=C/c2ccccc2)c2ccccc21 ZINC000001889240 569057001 /nfs/dbraw/zinc/05/70/01/569057001.db2.gz ZSNAWCDEBHBACY-CIAVSLABSA-N 0 0 416.477 3.918 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000006479696 569059262 /nfs/dbraw/zinc/05/92/62/569059262.db2.gz VTCUXCWLBUWTBZ-UHFFFAOYSA-N 0 0 415.544 3.559 50 30 HHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCC2=O)c1 ZINC000006513616 569062461 /nfs/dbraw/zinc/06/24/61/569062461.db2.gz CYLGIOFOQXPTEE-NRFANRHFSA-N 0 0 413.495 3.736 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000006608998 569071846 /nfs/dbraw/zinc/07/18/46/569071846.db2.gz AWJZNDOQJAXTCD-UHFFFAOYSA-N 0 0 417.490 3.901 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O ZINC000006622884 569074995 /nfs/dbraw/zinc/07/49/95/569074995.db2.gz DQNSBSUTLRYRJN-HNNXBMFYSA-N 0 0 408.527 3.768 50 30 HHEARN Cc1cc(OC(=O)c2ccc3c(c2)OCO3)cc2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000006662159 569085451 /nfs/dbraw/zinc/08/54/51/569085451.db2.gz GHPHWFQKBDEIPX-UKWGHVSLSA-N 0 0 401.374 3.954 50 30 HHEARN C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N2CCC(C)CC2)c1=O ZINC000006670238 569086748 /nfs/dbraw/zinc/08/67/48/569086748.db2.gz XYHPBLQDUGETSA-UHFFFAOYSA-N 0 0 407.436 3.792 50 30 HHEARN COc1cc(-c2ccc(/C=C3\S/C(=N/C(C)=O)NC3=O)o2)c(OC)cc1Cl ZINC000006692534 569091357 /nfs/dbraw/zinc/09/13/57/569091357.db2.gz GQOIAHDFTNRHGW-SOFYXZRVSA-N 0 0 406.847 3.724 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1 ZINC000006732453 569103542 /nfs/dbraw/zinc/10/35/42/569103542.db2.gz CVZASSFXKAUNOZ-HXUWFJFHSA-N 0 0 407.422 3.666 50 30 HHEARN N#Cc1ccc(C(=O)N2CCN(c3ccc(-c4noc(C5CCC5)n4)cc3)CC2)cc1 ZINC000064889503 569116001 /nfs/dbraw/zinc/11/60/01/569116001.db2.gz CCHDAWGSGKDNNX-UHFFFAOYSA-N 0 0 413.481 3.838 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006786616 569121401 /nfs/dbraw/zinc/12/14/01/569121401.db2.gz RRVLTZAFAAMDRA-UYAOXDASSA-N 0 0 411.429 3.592 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3ccc(Cl)cc3)C2)c1 ZINC000006787608 569122098 /nfs/dbraw/zinc/12/20/98/569122098.db2.gz RMCZUSZJBRSCAG-VLIAUNLRSA-N 0 0 407.861 3.751 50 30 HHEARN COc1cc(OC)cc(C(=O)Nc2nnc(SCc3cccc(C#N)c3)s2)c1 ZINC000006838479 569149740 /nfs/dbraw/zinc/14/97/40/569149740.db2.gz MHSVUBAJRJUGOQ-UHFFFAOYSA-N 0 0 412.496 3.972 50 30 HHEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 ZINC000006878316 569165113 /nfs/dbraw/zinc/16/51/13/569165113.db2.gz OJBAJIAFQZUPON-UHFFFAOYSA-N 0 0 424.555 3.903 50 30 HHEARN N#Cc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1 ZINC000006881269 569167742 /nfs/dbraw/zinc/16/77/42/569167742.db2.gz MHHUBLKJCLJZHF-HNNXBMFYSA-N 0 0 406.442 3.812 50 30 HHEARN Cc1nc(-c2ccc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)nc2)sc1C ZINC000065240803 569203852 /nfs/dbraw/zinc/20/38/52/569203852.db2.gz DPOPQVBYIMMRRB-UHFFFAOYSA-N 0 0 403.511 3.656 50 30 HHEARN Cc1oc(NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(C#N)c1C ZINC000036646804 569217126 /nfs/dbraw/zinc/21/71/26/569217126.db2.gz CJYQQKNQYQYZQM-UHFFFAOYSA-N 0 0 420.435 3.543 50 30 HHEARN C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1 ZINC000170601128 569243250 /nfs/dbraw/zinc/24/32/50/569243250.db2.gz MULWUJBQEZUSTN-QFBILLFUSA-N 0 0 412.534 3.534 50 30 HHEARN COc1ccc(C(=O)C2CCN([C@@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1 ZINC000014327908 569259435 /nfs/dbraw/zinc/25/94/35/569259435.db2.gz YFTWVJOYKFVYIL-IBGZPJMESA-N 0 0 419.525 3.925 50 30 HHEARN C#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@@H]1CCc2ccccc21 ZINC000089633223 569261465 /nfs/dbraw/zinc/26/14/65/569261465.db2.gz DOZHCZWKHSRVFJ-OAQYLSRUSA-N 0 0 416.550 3.899 50 30 HHEARN CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002521816 569288342 /nfs/dbraw/zinc/28/83/42/569288342.db2.gz AABVSYKHNFSGOL-ZVBGSRNCSA-N 0 0 412.298 3.778 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1 ZINC000007718474 569302050 /nfs/dbraw/zinc/30/20/50/569302050.db2.gz JSYSIHPCWGPBTD-ZSBAHVMLSA-N 0 0 414.552 3.527 50 30 HHEARN CCN(CC)C(C)=NOC(=O)c1c(Cl)cccc1Oc1nc(OC)cc(OC)n1 ZINC000252623671 569308342 /nfs/dbraw/zinc/30/83/42/569308342.db2.gz OWUBEXSDRDRELH-UHFFFAOYSA-N 0 0 422.869 3.772 50 30 HHEARN CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1)C(=NOC(C)=O)CCC2 ZINC000252629479 569311487 /nfs/dbraw/zinc/31/14/87/569311487.db2.gz UGXFHFRYCQKCFO-UHFFFAOYSA-N 0 0 400.456 3.781 50 30 HHEARN CCOC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)CSc1ccc(C)cc1 ZINC000252632803 569313581 /nfs/dbraw/zinc/31/35/81/569313581.db2.gz VXCDFFPZQCJWDN-UHFFFAOYSA-N 0 0 401.444 3.596 50 30 HHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1 ZINC000252637581 569317387 /nfs/dbraw/zinc/31/73/87/569317387.db2.gz XTUFATGFDUMBJN-CQSZACIVSA-N 0 0 406.920 3.715 50 30 HHEARN N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000198683897 569318636 /nfs/dbraw/zinc/31/86/36/569318636.db2.gz VIIFRTISDXHIJI-UHFFFAOYSA-N 0 0 421.683 3.923 50 30 HHEARN CC(C)(C)c1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000002288141 569364633 /nfs/dbraw/zinc/36/46/33/569364633.db2.gz QZQAXMOEUBORFV-UHFFFAOYSA-N 0 0 412.497 3.766 50 30 HHEARN COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1OC ZINC000253471032 569381114 /nfs/dbraw/zinc/38/11/14/569381114.db2.gz KOXABGYGDJAISI-OALUTQOASA-N 0 0 423.259 3.806 50 30 HHEARN COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCOCC3)o2)cc1 ZINC000027748844 569392899 /nfs/dbraw/zinc/39/28/99/569392899.db2.gz QKVZUKFPOHLILJ-NRFANRHFSA-N 0 0 404.470 3.707 50 30 HHEARN C=CCN(CC=C)C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1C ZINC000013008141 569406794 /nfs/dbraw/zinc/40/67/94/569406794.db2.gz YKXVFRXVGPZXMY-UHFFFAOYSA-N 0 0 411.552 3.955 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000013042900 569408043 /nfs/dbraw/zinc/40/80/43/569408043.db2.gz SQBKNYVTGFCJNR-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S ZINC000013119248 569409504 /nfs/dbraw/zinc/40/95/04/569409504.db2.gz QWOIGYPYIXVMEB-LFIBNONCSA-N 0 0 401.465 3.895 50 30 HHEARN CCOc1ccc(-n2c(=O)c3sccc3n(Cc3cccc(C#N)c3)c2=O)cc1 ZINC000067260251 571059206 /nfs/dbraw/zinc/05/92/06/571059206.db2.gz UUTVAPSPWIXWCO-UHFFFAOYSA-N 0 0 403.463 3.533 50 30 HHEARN CCN1c2ccccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O ZINC000067260057 571059228 /nfs/dbraw/zinc/05/92/28/571059228.db2.gz YXJIAYFYRMZTAK-UHFFFAOYSA-N 0 0 408.508 3.836 50 30 HHEARN Cc1cc(SCC(=O)Nc2sccc2C(N)=O)n2c3ccccc3nc2c1C#N ZINC000008718324 571105737 /nfs/dbraw/zinc/10/57/37/571105737.db2.gz UDZZFXFGMJXNHP-UHFFFAOYSA-N 0 0 421.507 3.559 50 30 HHEARN COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000008735050 571109614 /nfs/dbraw/zinc/10/96/14/571109614.db2.gz GLCDHKDEJHBAHY-UHFFFAOYSA-N 0 0 401.422 3.837 50 30 HHEARN C=CCN1c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2OCC(C)(C)C1=O ZINC000008958763 571181804 /nfs/dbraw/zinc/18/18/04/571181804.db2.gz JUFASNQOKKNMAE-UHFFFAOYSA-N 0 0 418.449 3.983 50 30 HHEARN C=CCN1c2cc(NC(=O)COc3ccc(OC)cc3)ccc2OCC(C)(C)C1=O ZINC000008959625 571183049 /nfs/dbraw/zinc/18/30/49/571183049.db2.gz YDCAZAAJAKHACO-UHFFFAOYSA-N 0 0 410.470 3.650 50 30 HHEARN CCCCCN(CC(=O)Nc1sccc1C#N)CC(=O)Nc1sccc1C#N ZINC000008987838 571206108 /nfs/dbraw/zinc/20/61/08/571206108.db2.gz UPUNNVYXFYZQBR-UHFFFAOYSA-N 0 0 415.544 3.622 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OCC(C)(C)C1=O ZINC000009171159 571233825 /nfs/dbraw/zinc/23/38/25/571233825.db2.gz VZQQPTVKPQPMNJ-UHFFFAOYSA-N 0 0 400.500 3.733 50 30 HHEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000009240769 571240817 /nfs/dbraw/zinc/24/08/17/571240817.db2.gz FAKYUZCNAHAFCN-NDALVIQVSA-N 0 0 421.371 3.641 50 30 HHEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1F ZINC000009329778 571248645 /nfs/dbraw/zinc/24/86/45/571248645.db2.gz OFHNRODBCUXHGD-UHFFFAOYSA-N 0 0 413.386 3.736 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1 ZINC000009335199 571248990 /nfs/dbraw/zinc/24/89/90/571248990.db2.gz KUKDTESEFRRNSM-UHFFFAOYSA-N 0 0 421.434 3.894 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009462453 571260730 /nfs/dbraw/zinc/26/07/30/571260730.db2.gz KLSJBUWMFOIWFD-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4cccc(OC)c4)CC3=O)n2)cc1 ZINC000009485842 571262389 /nfs/dbraw/zinc/26/23/89/571262389.db2.gz ZSTSPXKWRVVXAC-UHFFFAOYSA-N 0 0 407.495 3.540 50 30 HHEARN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000009583490 571271154 /nfs/dbraw/zinc/27/11/54/571271154.db2.gz OSGNNYBWFVALKW-UHFFFAOYSA-N 0 0 421.478 3.644 50 30 HHEARN CC(=O)C1c2nc3ccccc3n2C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000009644737 571276150 /nfs/dbraw/zinc/27/61/50/571276150.db2.gz FBDGJYLEOZOVLA-PKTZIBPZSA-N 0 0 423.472 3.842 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2C1=O ZINC000009742489 571283592 /nfs/dbraw/zinc/28/35/92/571283592.db2.gz NQLDLMFKIUYYQO-UHFFFAOYSA-N 0 0 423.812 3.529 50 30 HHEARN CC1(C)Cc2c(C#N)c(OCCCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000071280948 571290688 /nfs/dbraw/zinc/29/06/88/571290688.db2.gz WMDFWNCLJPMUNG-UHFFFAOYSA-N 0 0 407.514 3.653 50 30 HHEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1Cl ZINC000003172474 960477031 /nfs/dbraw/zinc/47/70/31/960477031.db2.gz JSSPUGZCOLXVNR-UHFFFAOYSA-N 0 0 405.907 3.843 50 30 HHEARN O=[N+]([O-])c1cc(S(=O)(=O)N=C2CCCCCN2)ccc1NCC1CCCCC1 ZINC000004869263 960622310 /nfs/dbraw/zinc/62/23/10/960622310.db2.gz XAMXWCZPTAQZEX-UHFFFAOYSA-N 0 0 408.524 3.838 50 30 HHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)cc1 ZINC000005127705 960656213 /nfs/dbraw/zinc/65/62/13/960656213.db2.gz URBHTJBOLCEYRO-ONNFQVAWSA-N 0 0 406.251 3.951 50 30 HHEARN C=CCCC(=O)N(Cc1ccc(OC)c(OCC2(C)COC2)c1)C[C@H]1CCCO1 ZINC000012279657 962267199 /nfs/dbraw/zinc/26/71/99/962267199.db2.gz WZTXBRYEQNTRPN-LJQANCHMSA-N 0 0 403.519 3.584 50 30 HHEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1 ZINC000012570398 962294037 /nfs/dbraw/zinc/29/40/37/962294037.db2.gz VHHTVSRGABYSOM-KRWDZBQOSA-N 0 0 422.529 3.657 50 30 HHEARN COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)cc1OC ZINC000019356988 963363589 /nfs/dbraw/zinc/36/35/89/963363589.db2.gz DUDCLJPXEPBCHK-VQHVLOKHSA-N 0 0 404.466 3.985 50 30 HHEARN COC(=O)c1cccc(NC(=NCc2ccncc2)NC(=O)c2ccc(Cl)cc2)c1 ZINC000045939401 967601249 /nfs/dbraw/zinc/60/12/49/967601249.db2.gz LWQDXEMDOBYUFY-UHFFFAOYSA-N 0 0 422.872 3.729 50 30 HHEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C\C(=O)OCC(=O)Nc1sccc1C#N ZINC000096446608 969043837 /nfs/dbraw/zinc/04/38/37/969043837.db2.gz WYWLVWFKUQOVEP-FPLPWBNLSA-N 0 0 424.457 3.757 50 30 HHEARN C=CCN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)/C=C\c1ccccc1 ZINC000096514164 969045740 /nfs/dbraw/zinc/04/57/40/969045740.db2.gz IHTMGWLBUVWHNU-BENRWUELSA-N 0 0 408.882 3.906 50 30 HHEARN C[C@@H]1C[C@@H]1c1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)o1 ZINC000096925611 969055944 /nfs/dbraw/zinc/05/59/44/969055944.db2.gz JUNJHQYKPLNKHM-LHEOOFPCSA-N 0 0 413.499 3.526 50 30 HHEARN C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N1C(=O)CS/C1=C/C(=O)C(C)(C)C ZINC000104897683 969210483 /nfs/dbraw/zinc/21/04/83/969210483.db2.gz RESNZHPUOZTIAD-QVIZHSGGSA-N 0 0 402.560 3.544 50 30 HHEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)s1 ZINC000254300669 970569851 /nfs/dbraw/zinc/56/98/51/970569851.db2.gz HWDZHFCOFMDGOO-UHFFFAOYSA-N 0 0 400.382 3.958 50 30 HHEARN Cc1ccc(Cn2ccsc2=NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000254295298 970569918 /nfs/dbraw/zinc/56/99/18/970569918.db2.gz UPDROGIPJJPQBT-UHFFFAOYSA-N 0 0 406.511 3.556 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000254504910 970574275 /nfs/dbraw/zinc/57/42/75/970574275.db2.gz IYBTYJUPNANIMB-UHFFFAOYSA-N 0 0 408.455 3.601 50 30 HHEARN CCOc1cccc(C2N=NC(=S)N2N=Cc2ccc(N(C)CCC#N)cc2)c1 ZINC000254593008 970575519 /nfs/dbraw/zinc/57/55/19/970575519.db2.gz NWJISTRUSPCFDJ-UHFFFAOYSA-N 0 0 406.515 3.865 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1 ZINC000254567574 970575728 /nfs/dbraw/zinc/57/57/28/970575728.db2.gz SCCVBVDBZZPXOQ-SJORKVTESA-N 0 0 420.943 3.564 50 30 HHEARN Cc1ccc(NS(=O)(=O)c2ccc(N=NC3CCSC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000254710735 970576686 /nfs/dbraw/zinc/57/66/86/970576686.db2.gz GHVVPLMSRBMPLO-UHFFFAOYSA-N 0 0 420.516 3.917 50 30 HHEARN COc1ccc(OC)c([C@@]2(O)CSC(=Nc3cccnc3)N2Cc2ccco2)c1 ZINC000254765047 970579223 /nfs/dbraw/zinc/57/92/23/970579223.db2.gz HVCZYYJRZFUQRZ-NRFANRHFSA-N 0 0 411.483 3.774 50 30 HHEARN Cc1cccc(N=C2S[C@@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1 ZINC000254764123 970579279 /nfs/dbraw/zinc/57/92/79/970579279.db2.gz SKAGANWJNFOKFW-HNNXBMFYSA-N 0 0 402.541 3.805 50 30 HHEARN CC[C@@H]1CSC(=Nc2ccc(OC)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254870475 970581434 /nfs/dbraw/zinc/58/14/34/970581434.db2.gz YKGMGJBUSGBERX-OAHLLOKOSA-N 0 0 422.510 3.597 50 30 HHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)C1 ZINC000005164656 132303630 /nfs/dbraw/zinc/30/36/30/132303630.db2.gz JMNZQKQCZMXZDL-RHSMWYFYSA-N 0 0 412.540 3.966 50 30 HHEARN Clc1cccc(Cl)c1/C=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000252320867 518194634 /nfs/dbraw/zinc/19/46/34/518194634.db2.gz ZQMXHSKYAOZKFQ-JMYUIGNUSA-N 0 0 414.340 3.622 50 30 HHEARN C=CCN(C(=O)c1ccc(F)cc1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003704 518739081 /nfs/dbraw/zinc/73/90/81/518739081.db2.gz UHBOUBGCQUJCKT-HNNXBMFYSA-N 0 0 400.450 3.847 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)CC ZINC000036121270 518753608 /nfs/dbraw/zinc/75/36/08/518753608.db2.gz FOFJBVCOHHXJKD-LJQANCHMSA-N 0 0 416.518 3.817 50 30 HHEARN C=CCN(Cc1ccc(Br)s1)Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000024574403 518775736 /nfs/dbraw/zinc/77/57/36/518775736.db2.gz DCRPVYSHMIDEPV-UHFFFAOYSA-N 0 0 410.293 3.706 50 30 HHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccnc2)c1 ZINC000012549612 518819488 /nfs/dbraw/zinc/81/94/88/518819488.db2.gz VMWBAQUDVOLQJG-UHFFFAOYSA-N 0 0 408.479 3.820 50 30 HHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(OC)cc4)on3)cc21 ZINC000032593397 518835683 /nfs/dbraw/zinc/83/56/83/518835683.db2.gz DMWJGLUSKUVAMW-UHFFFAOYSA-N 0 0 405.410 3.514 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2c(C)cccc2C)CC1=O ZINC000016903083 518872709 /nfs/dbraw/zinc/87/27/09/518872709.db2.gz NVWOUTJNJBQBIU-WOJBJXKFSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2OCC(C)(C)C1=O ZINC000009166978 518875651 /nfs/dbraw/zinc/87/56/51/518875651.db2.gz AEHQJRANGSRLHJ-UHFFFAOYSA-N 0 0 404.463 3.564 50 30 HHEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)CC1 ZINC000033310184 518884495 /nfs/dbraw/zinc/88/44/95/518884495.db2.gz ZURMWIPDNLGBAN-UHFFFAOYSA-N 0 0 421.501 3.877 50 30 HHEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1Cl ZINC000024978163 518955321 /nfs/dbraw/zinc/95/53/21/518955321.db2.gz LAZDKRQUZBPRSK-UHFFFAOYSA-N 0 0 421.931 3.975 50 30 HHEARN C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccccc1 ZINC000021266906 518969284 /nfs/dbraw/zinc/96/92/84/518969284.db2.gz BZNXIOIJEJYNHI-NRFANRHFSA-N 0 0 422.506 3.897 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCCCC)c(OCC)c1 ZINC000028290314 518971758 /nfs/dbraw/zinc/97/17/58/518971758.db2.gz KYMPJNQDEQJVBM-LJQANCHMSA-N 0 0 404.532 3.786 50 30 HHEARN C=CCOc1ccc(/C=C2/NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000033430657 519013693 /nfs/dbraw/zinc/01/36/93/519013693.db2.gz ULPGFUDYPKLBSS-QGOAFFKASA-N 0 0 410.495 3.921 50 30 HHEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC ZINC000021523541 519048636 /nfs/dbraw/zinc/04/86/36/519048636.db2.gz WUKCCEPDBKJKSR-QGZVFWFLSA-N 0 0 419.485 3.635 50 30 HHEARN C=CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1 ZINC000021351805 519088392 /nfs/dbraw/zinc/08/83/92/519088392.db2.gz IYLIWNJFSHHDPS-UHFFFAOYSA-N 0 0 424.301 3.937 50 30 HHEARN C=CCc1ccc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1 ZINC000020109714 519141795 /nfs/dbraw/zinc/14/17/95/519141795.db2.gz OEGKTRNDILCQCD-OAQYLSRUSA-N 0 0 416.949 3.639 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037279812 519158079 /nfs/dbraw/zinc/15/80/79/519158079.db2.gz TTWSNJARYIHMSN-UHFFFAOYSA-N 0 0 418.472 3.846 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000000724012 519200434 /nfs/dbraw/zinc/20/04/34/519200434.db2.gz PAOSVVRUGAAJFO-AWEZNQCLSA-N 0 0 417.600 3.873 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1ccc(Cl)cc1 ZINC000040114246 519238068 /nfs/dbraw/zinc/23/80/68/519238068.db2.gz UDEMUYURYDYUOS-UHFFFAOYSA-N 0 0 423.889 3.697 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1 ZINC000006907607 519256771 /nfs/dbraw/zinc/25/67/71/519256771.db2.gz VXTYRHXGABWQSS-OAHLLOKOSA-N 0 0 407.499 3.848 50 30 HHEARN C=CCn1c2nnc(Nc3ccc(C(=O)OCC)cc3)n2c2sc(C)c(C)c2c1=O ZINC000001447213 519274347 /nfs/dbraw/zinc/27/43/47/519274347.db2.gz RLXHFAGCVJPXGZ-UHFFFAOYSA-N 0 0 423.498 3.829 50 30 HHEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)C1CCCCC1)C(F)(F)F ZINC000020568752 519366528 /nfs/dbraw/zinc/36/65/28/519366528.db2.gz UTQCHIGZXZNHSO-NRFANRHFSA-N 0 0 422.447 3.889 50 30 HHEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000037106672 519825764 /nfs/dbraw/zinc/82/57/64/519825764.db2.gz MAZBKMILEUITCK-ATZDWAIDSA-N 0 0 400.475 3.700 50 30 HHEARN CCN(CC)C(=O)CSc1nnc(SCc2cn3ccccc3c2C#N)s1 ZINC000032874008 520495347 /nfs/dbraw/zinc/49/53/47/520495347.db2.gz XUIPKTLTRSKAPN-UHFFFAOYSA-N 0 0 417.585 3.915 50 30 HHEARN CCN(CC)C(=O)c1cnc2ccc(F)cc2c1S(=O)(=O)c1ccc(C#N)cc1 ZINC000032926534 520564478 /nfs/dbraw/zinc/56/44/78/520564478.db2.gz HOLVYJPDHZBDBU-UHFFFAOYSA-N 0 0 411.458 3.560 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000020806657 521237052 /nfs/dbraw/zinc/23/70/52/521237052.db2.gz WULQAXHSNKFAJB-UWJYYQICSA-N 0 0 419.477 3.943 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000018154775 521520972 /nfs/dbraw/zinc/52/09/72/521520972.db2.gz JLXARJZNFFGUJA-DVCONVQISA-N 0 0 415.446 3.535 50 30 HHEARN COc1cc(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(OC)c1OC ZINC000032905212 522321421 /nfs/dbraw/zinc/32/14/21/522321421.db2.gz GOEZJCBPXKXGCO-UHFFFAOYSA-N 0 0 402.450 3.688 50 30 HHEARN CCc1nc2sc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c(C)c2c(C)n1 ZINC000032903056 522535735 /nfs/dbraw/zinc/53/57/35/522535735.db2.gz GVNNLXFCAKNGIH-UHFFFAOYSA-N 0 0 419.554 3.700 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036257238 522896643 /nfs/dbraw/zinc/89/66/43/522896643.db2.gz WVCXJHYDYDEUEJ-LICLKQGHSA-N 0 0 413.451 3.563 50 30 HHEARN COc1cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCCc1ccccc1 ZINC000000646231 522918524 /nfs/dbraw/zinc/91/85/24/522918524.db2.gz ZUIOLUNYRAKYNR-JOCHJYFZSA-N 0 0 404.470 3.786 50 30 HHEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000950979 522922410 /nfs/dbraw/zinc/92/24/10/522922410.db2.gz GTKZNCBPIJJZNN-JOCHJYFZSA-N 0 0 402.454 3.888 50 30 HHEARN COc1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)c(OC)c1OC ZINC000020094656 523075113 /nfs/dbraw/zinc/07/51/13/523075113.db2.gz HYZXSKKVFJJNFV-UHFFFAOYSA-N 0 0 422.466 3.985 50 30 HHEARN COC(=O)COc1cccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)c1 ZINC000217857507 523234731 /nfs/dbraw/zinc/23/47/31/523234731.db2.gz ZPGNNOSVVNXVGO-MRXNPFEDSA-N 0 0 408.406 3.548 50 30 biogenic HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2)cc1 ZINC000027017726 523566002 /nfs/dbraw/zinc/56/60/02/523566002.db2.gz DZNAZQYYBNOZDD-OAQYLSRUSA-N 0 0 400.434 3.869 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1F ZINC000026459224 523566790 /nfs/dbraw/zinc/56/67/90/523566790.db2.gz BEMUAAGURMCABU-IBGZPJMESA-N 0 0 408.385 3.601 50 30 HHEARN CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366866 523606105 /nfs/dbraw/zinc/60/61/05/523606105.db2.gz WCGZWKXCFBSISZ-SPKHDRPZSA-N 0 0 412.471 3.848 50 30 HHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccccc2)c1C ZINC000032973136 523634593 /nfs/dbraw/zinc/63/45/93/523634593.db2.gz AEJAHASZDJQNCI-UHFFFAOYSA-N 0 0 419.529 3.969 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O ZINC000101315386 523668383 /nfs/dbraw/zinc/66/83/83/523668383.db2.gz SXLZUMBCHUOBQR-OACQNMCBSA-N 0 0 408.454 3.632 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCCc2cccs2)cc1 ZINC000040134659 523785796 /nfs/dbraw/zinc/78/57/96/523785796.db2.gz NVMCKBIRESVQID-UZYVYHOESA-N 0 0 405.545 3.522 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000017886411 523793011 /nfs/dbraw/zinc/79/30/11/523793011.db2.gz WEXIASGFPKBDOY-NRFANRHFSA-N 0 0 424.497 3.650 50 30 HHEARN CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)cc1 ZINC000001247171 523987433 /nfs/dbraw/zinc/98/74/33/523987433.db2.gz CDHHNYNBHGSGGC-QQZPLFJDSA-N 0 0 414.918 3.853 50 30 HHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 ZINC000169693489 524008069 /nfs/dbraw/zinc/00/80/69/524008069.db2.gz AVIXOVHIYMFHQP-UYPNRHCZSA-N 0 0 417.527 3.703 50 30 HHEARN C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C ZINC000021192253 524242600 /nfs/dbraw/zinc/24/26/00/524242600.db2.gz RESNZHPUOZTIAD-YTHNMZCWSA-N 0 0 402.560 3.544 50 30 HHEARN Cc1cc(C)c(C)c2[nH]c(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc21 ZINC000028281957 524253514 /nfs/dbraw/zinc/25/35/14/524253514.db2.gz IHIMOPLGXMJVAB-UHFFFAOYSA-N 0 0 424.526 3.816 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccccc1F)NCc1c(C)nn(C)c1C ZINC000032972424 524532898 /nfs/dbraw/zinc/53/28/98/524532898.db2.gz JKOKSMBYNQBVIM-UHFFFAOYSA-N 0 0 409.465 3.583 50 30 HHEARN Cc1cc(NC(=O)CSCC(=O)Nc2cccc(C#Cc3cccs3)c2)no1 ZINC000040050727 525155435 /nfs/dbraw/zinc/15/54/35/525155435.db2.gz OGTMOUHRHVVZIE-UHFFFAOYSA-N 0 0 411.508 3.755 50 30 HHEARN COc1ccc2nc(NC(=O)C3=C(c4ccccc4)S(=O)(=O)CCO3)sc2c1 ZINC000031807987 525659226 /nfs/dbraw/zinc/65/92/26/525659226.db2.gz GOSOZOJMPVLUJW-UHFFFAOYSA-N 0 0 416.480 3.707 50 30 HHEARN CSCc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 ZINC000102787752 525728946 /nfs/dbraw/zinc/72/89/46/525728946.db2.gz YMEMHWICAFZBNV-ZBJSNUHESA-N 0 0 417.556 3.615 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)cc1Cl ZINC000032819958 526650665 /nfs/dbraw/zinc/65/06/65/526650665.db2.gz AKXBAOZKYIZOGA-UHFFFAOYSA-N 0 0 411.918 3.582 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2cccnc2)/C1=C\c1c[nH]c2ccccc12 ZINC000032042428 527135242 /nfs/dbraw/zinc/13/52/42/527135242.db2.gz UZUAXVAVPFEHRS-MTJSOVHGSA-N 0 0 415.474 3.991 50 30 HHEARN O=C(Cc1csc(-c2ccccn2)n1)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024507067 527333467 /nfs/dbraw/zinc/33/34/67/527333467.db2.gz NVLYOQRGQRMKEL-UHFFFAOYSA-N 0 0 401.413 3.934 50 30 HHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000024506964 527546487 /nfs/dbraw/zinc/54/64/87/527546487.db2.gz ZAGNXILJWJVMLE-INIZCTEOSA-N 0 0 406.429 3.539 50 30 HHEARN Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200652 527562562 /nfs/dbraw/zinc/56/25/62/527562562.db2.gz RCSAHTKOJACGDR-DIFFPNOSSA-N 0 0 415.375 3.888 50 30 HHEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000001009988 557141621 /nfs/dbraw/zinc/14/16/21/557141621.db2.gz MQKWBCOKEWSBDS-OAQYLSRUSA-N 0 0 418.453 3.905 50 30 HHEARN CN(c1ccccc1C(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 ZINC000001119915 557190404 /nfs/dbraw/zinc/19/04/04/557190404.db2.gz MDRIWFBXUOCDLQ-UHFFFAOYSA-N 0 0 405.479 3.830 50 30 HHEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002757858 557380705 /nfs/dbraw/zinc/38/07/05/557380705.db2.gz CDNVJYOSZIWMKM-OAQYLSRUSA-N 0 0 413.514 3.964 50 30 HHEARN C=CCSC1=N/C(=C\c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1 ZINC000002834044 557398172 /nfs/dbraw/zinc/39/81/72/557398172.db2.gz VGKDCUBFONAPQD-GHXNOFRVSA-N 0 0 408.457 3.808 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000003631490 557495392 /nfs/dbraw/zinc/49/53/92/557495392.db2.gz NQIWCJXUGFQTPM-LSKLOWJMSA-N 0 0 417.889 3.516 50 30 HHEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004043949 557507473 /nfs/dbraw/zinc/50/74/73/557507473.db2.gz UONRHNUVZSPURY-JOCHJYFZSA-N 0 0 412.530 3.690 50 30 HHEARN CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004060827 557508447 /nfs/dbraw/zinc/50/84/47/557508447.db2.gz HVXMRRNLIRZAPD-OAQYLSRUSA-N 0 0 413.514 3.879 50 30 HHEARN COc1ccc(S(=O)(=O)N(CCC#N)[C@@H]2CCCc3ccccc32)cc1OC ZINC000004363863 557547018 /nfs/dbraw/zinc/54/70/18/557547018.db2.gz VJTUVFAHHSXAQC-LJQANCHMSA-N 0 0 400.500 3.686 50 30 HHEARN N=C(NOC(=O)c1cccc(C(F)(F)F)c1)c1ccc(OCC(F)(F)F)nc1 ZINC000004394702 557551579 /nfs/dbraw/zinc/55/15/79/557551579.db2.gz LDODGEWSXCIVPQ-UHFFFAOYSA-N 0 0 407.270 3.519 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2OC)c1=O ZINC000004667385 557578865 /nfs/dbraw/zinc/57/88/65/557578865.db2.gz OQLVGYYGZXUMTL-WEVVVXLNSA-N 0 0 404.260 3.764 50 30 HHEARN CNC(=O)CC1S/C(=N\c2ccccc2)N(CCc2ccc(Cl)cc2)C1=O ZINC000004699858 557583171 /nfs/dbraw/zinc/58/31/71/557583171.db2.gz YMNDVUKVWAXZCC-HLGQQVFSSA-N 0 0 401.919 3.650 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1C ZINC000004765092 557596211 /nfs/dbraw/zinc/59/62/11/557596211.db2.gz BDVMCORHCJYCBE-DCPHZVHLSA-N 0 0 411.498 3.560 50 30 HHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Br ZINC000004913082 557613084 /nfs/dbraw/zinc/61/30/84/557613084.db2.gz LOGUMHLDRYHECF-NSHDSACASA-N 0 0 408.292 3.713 50 30 HHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000004916245 557613887 /nfs/dbraw/zinc/61/38/87/557613887.db2.gz FJNXYAOKDQVHDD-HNAYVOBHSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000004987469 557621693 /nfs/dbraw/zinc/62/16/93/557621693.db2.gz OTNHQLWJIQUJCV-AEFFLSMTSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000004987501 557621729 /nfs/dbraw/zinc/62/17/29/557621729.db2.gz CEOIAMAPUQKKOV-WBVHZDCISA-N 0 0 407.466 3.717 50 30 HHEARN C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccccc1OC ZINC000005048124 557629650 /nfs/dbraw/zinc/62/96/50/557629650.db2.gz SSDXNXKFOMOXIA-RZJLBIAHSA-N 0 0 409.511 3.766 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000005861012 557677723 /nfs/dbraw/zinc/67/77/23/557677723.db2.gz QYFQIQNFJIAEDJ-HNNXBMFYSA-N 0 0 412.471 3.743 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)ccc2O1 ZINC000005931745 557681384 /nfs/dbraw/zinc/68/13/84/557681384.db2.gz PLEJOFOVDWGRHB-SZNDQCEHSA-N 0 0 416.433 3.777 50 30 HHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC ZINC000006820449 557725198 /nfs/dbraw/zinc/72/51/98/557725198.db2.gz DZLZNRHWMOXNJE-KBPBESRZSA-N 0 0 413.495 3.778 50 30 HHEARN O=C(CSc1nccc(C(F)(F)F)n1)Nc1c(F)c(F)c(F)c(F)c1F ZINC000002731318 557754358 /nfs/dbraw/zinc/75/43/58/557754358.db2.gz RGSGYDTVVXMAQI-UHFFFAOYSA-N 0 0 403.254 3.922 50 30 HHEARN Nc1ccc([N+](=O)[O-])cc1C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000008432918 557788668 /nfs/dbraw/zinc/78/86/68/557788668.db2.gz JZXHSPKHZNSAID-ZBJSNUHESA-N 0 0 422.357 3.858 50 30 HHEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1 ZINC000009969634 557852498 /nfs/dbraw/zinc/85/24/98/557852498.db2.gz LUWTVYVEIWJWIL-JOCHJYFZSA-N 0 0 424.460 3.816 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000011914615 558297393 /nfs/dbraw/zinc/29/73/93/558297393.db2.gz NOYPCNFGUBFIQV-OAQYLSRUSA-N 0 0 409.482 3.600 50 30 HHEARN O=C(/C=C/c1ccc(Cl)cc1)c1cccc(I)c(=O)c1O ZINC000019909842 558306425 /nfs/dbraw/zinc/30/64/25/558306425.db2.gz AMYKZFLJYSLANE-RMKNXTFCSA-N 0 0 412.610 3.907 50 30 HHEARN COc1ccc2[nH]cc(CCNC3=C(C(C)=O)Cc4cc(OC)c(OC)cc43)c2c1 ZINC000020161573 558342622 /nfs/dbraw/zinc/34/26/22/558342622.db2.gz LHPZTBIOKARHTI-UHFFFAOYSA-N 0 0 406.482 3.882 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(O)c1 ZINC000012467241 558420799 /nfs/dbraw/zinc/42/07/99/558420799.db2.gz OGRLJLSYBVESHM-ZPDQPEGFSA-N 0 0 408.454 3.632 50 30 HHEARN N#CCCCOc1cccc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c1 ZINC000059770243 558484778 /nfs/dbraw/zinc/48/47/78/558484778.db2.gz OPNUSFCYPRSNCG-UHFFFAOYSA-N 0 0 424.545 3.966 50 30 HHEARN CN=C(Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000013151766 558523878 /nfs/dbraw/zinc/52/38/78/558523878.db2.gz IZAZLLHGHRHGQL-INIZCTEOSA-N 0 0 403.891 3.621 50 30 HHEARN CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1ccc(OC)cc1 ZINC000013573510 558542847 /nfs/dbraw/zinc/54/28/47/558542847.db2.gz MHZNJDBWTKWSNO-LJQANCHMSA-N 0 0 416.543 3.996 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013843786 558597470 /nfs/dbraw/zinc/59/74/70/558597470.db2.gz JURCUCZLSHZEBI-ZDFMDHJUSA-N 0 0 408.501 3.734 50 30 HHEARN CCOC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O ZINC000015225514 558728471 /nfs/dbraw/zinc/72/84/71/558728471.db2.gz PDXQLZUYDARIDG-GZTJUZNOSA-N 0 0 400.431 3.659 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000017092971 558821423 /nfs/dbraw/zinc/82/14/23/558821423.db2.gz UWCXIADOTLPVGD-NVXWUHKLSA-N 0 0 422.437 3.616 50 30 HHEARN CN1c2ccccc2/C(=C2/S/C(=N/c3ccc(Br)cc3)NC2=O)C1=O ZINC000017201401 558825645 /nfs/dbraw/zinc/82/56/45/558825645.db2.gz VOBGBBSSXYFUQP-PFONDFGASA-N 0 0 414.284 3.687 50 30 HHEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc([N+](=O)[O-])c1 ZINC000018209839 558833573 /nfs/dbraw/zinc/83/35/73/558833573.db2.gz BFQNOONFYJGQGW-AWEZNQCLSA-N 0 0 406.261 3.819 50 30 HHEARN O=[N+]([O-])c1cccc(C=NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004670447 558880897 /nfs/dbraw/zinc/88/08/97/558880897.db2.gz QNKCFTFUJMNZLM-CJLVFECKSA-N 0 0 409.494 3.811 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1 ZINC000004681998 558894940 /nfs/dbraw/zinc/89/49/40/558894940.db2.gz CQYGOWHAFBHYPV-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004717923 558916062 /nfs/dbraw/zinc/91/60/62/558916062.db2.gz QYLGFGXBFNFZNH-FGSXEWAUSA-N 0 0 407.441 3.619 50 30 HHEARN C=CCN1C(=O)/C(=C\c2cc(Cl)c(O[C@@H](C)CC)c(OCC)c2)C(=O)NC1=S ZINC000004723866 558922807 /nfs/dbraw/zinc/92/28/07/558922807.db2.gz PDMDDYALFKXIAW-CJAAZZPWSA-N 0 0 422.934 3.729 50 30 HHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000021799831 558951704 /nfs/dbraw/zinc/95/17/04/558951704.db2.gz INMGQHLACAINME-VOTSOKGWSA-N 0 0 408.458 3.880 50 30 HHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@@]12CCN(C(=O)c1ccc3[nH]cnc3c1)C2 ZINC000097087411 558991020 /nfs/dbraw/zinc/99/10/20/558991020.db2.gz CXMBARQBKJNIAI-XMMPIXPASA-N 0 0 416.529 3.560 50 30 HHEARN O=C(/C=C\c1ccc(Cl)s1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000096837136 558993048 /nfs/dbraw/zinc/99/30/48/558993048.db2.gz XSFOZALVHOFMSN-UQYHUFHVSA-N 0 0 411.932 3.755 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nccs1 ZINC000004814623 559077284 /nfs/dbraw/zinc/07/72/84/559077284.db2.gz BLFMOAQAVLLGGI-ZDUSSCGKSA-N 0 0 401.517 3.619 50 30 HHEARN COC(=O)c1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000095351747 559079638 /nfs/dbraw/zinc/07/96/38/559079638.db2.gz GUXKOCUKGJWDBU-LJQANCHMSA-N 0 0 415.449 3.929 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000096471180 559110479 /nfs/dbraw/zinc/11/04/79/559110479.db2.gz FETFHMHERSRWBS-NRFANRHFSA-N 0 0 417.465 3.560 50 30 HHEARN CSCc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1 ZINC000102787091 559152882 /nfs/dbraw/zinc/15/28/82/559152882.db2.gz OWOVSMJXQXGRPZ-ZBJSNUHESA-N 0 0 417.556 3.615 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(Cl)cc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000100130191 559162858 /nfs/dbraw/zinc/16/28/58/559162858.db2.gz MCRCXKMTSFNIRE-ZDUSSCGKSA-N 0 0 406.269 3.571 50 30 HHEARN CC[C@@H](C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156960 559166213 /nfs/dbraw/zinc/16/62/13/559166213.db2.gz GBEIFWJWPPMLBU-OAHLLOKOSA-N 0 0 410.514 3.663 50 30 HHEARN CC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000004900458 559199282 /nfs/dbraw/zinc/19/92/82/559199282.db2.gz WCGZWKXCFBSISZ-ZYRNDJPESA-N 0 0 412.471 3.848 50 30 HHEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000004996613 559226020 /nfs/dbraw/zinc/22/60/20/559226020.db2.gz PJRWBKGHBHLUPY-BSBNDGSWSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1cccn2c1cc1c(cc(C#N)/c(=N\C(=O)c3cccs3)n1C(C)C)c2=O ZINC000005047433 559236959 /nfs/dbraw/zinc/23/69/59/559236959.db2.gz DVSPNZCRVCRDSV-HIXSDJFHSA-N 0 0 402.479 3.818 50 30 HHEARN Cc1cc(C)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(C)c1 ZINC000005129627 559249176 /nfs/dbraw/zinc/24/91/76/559249176.db2.gz VAQBYGYSBKLBSA-BUVRLJJBSA-N 0 0 417.517 3.823 50 30 HHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000138043467 559281629 /nfs/dbraw/zinc/28/16/29/559281629.db2.gz AKTWYVVKDWVAPK-FCGDIQPGSA-N 0 0 409.367 3.744 50 30 HHEARN N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCCCC1 ZINC000005196850 559291927 /nfs/dbraw/zinc/29/19/27/559291927.db2.gz KXJSUQINPIJMBV-NTEUORMPSA-N 0 0 400.485 3.531 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005446087 560588221 /nfs/dbraw/zinc/58/82/21/560588221.db2.gz ZKZDQCTXWOHQBQ-CTNGQTDRSA-N 0 0 407.466 3.761 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1 ZINC000017843152 560729404 /nfs/dbraw/zinc/72/94/04/560729404.db2.gz ZXXCTCKKYXTILV-UHFFFAOYSA-N 0 0 401.466 3.688 50 30 HHEARN O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N/OCc1ccc(C(F)(F)F)cc1 ZINC000005668846 560749376 /nfs/dbraw/zinc/74/93/76/560749376.db2.gz ZCXFSGQWTAFNFC-VCHPKRTFSA-N 0 0 416.399 3.923 50 30 HHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1nccs1 ZINC000100849180 560759959 /nfs/dbraw/zinc/75/99/59/560759959.db2.gz BHENOCSFEXRMKP-AJMWVYNUSA-N 0 0 406.920 3.943 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccco2)cc1OC ZINC000018200507 560783088 /nfs/dbraw/zinc/78/30/88/560783088.db2.gz GKDMJZBIXNZDMX-CWTRNNRKSA-N 0 0 407.426 3.684 50 30 HHEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(-c3ccccc3)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201220 560783159 /nfs/dbraw/zinc/78/31/59/560783159.db2.gz JHNYKLPNXADHBU-IBGZPJMESA-N 0 0 419.440 3.895 50 30 HHEARN COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1O ZINC000101140827 560788385 /nfs/dbraw/zinc/78/83/85/560788385.db2.gz BLXRMDNGYIGKQJ-UHFFFAOYSA-N 0 0 415.449 3.605 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000101590692 560797250 /nfs/dbraw/zinc/79/72/50/560797250.db2.gz IAGVWJSWHRXCMQ-XNTDXEJSSA-N 0 0 400.387 3.887 50 30 HHEARN CCCCCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccco1 ZINC000101668207 560798233 /nfs/dbraw/zinc/79/82/33/560798233.db2.gz AXAZKVCBDGXLPP-LJQANCHMSA-N 0 0 422.547 3.785 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102582412 560816982 /nfs/dbraw/zinc/81/69/82/560816982.db2.gz YKKVDLBNEKUVOR-LFVOPCPISA-N 0 0 410.426 3.825 50 30 HHEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000102701938 560820334 /nfs/dbraw/zinc/82/03/34/560820334.db2.gz YQFZAIUPLRFKOM-SJTPKYKMSA-N 0 0 412.964 3.522 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1C ZINC000102708191 560820778 /nfs/dbraw/zinc/82/07/78/560820778.db2.gz QTMWRVLDYMLJGZ-JBCNATCCSA-N 0 0 424.497 3.637 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102872691 560830196 /nfs/dbraw/zinc/83/01/96/560830196.db2.gz GILNLONIZATGTF-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1 ZINC000102858592 560831200 /nfs/dbraw/zinc/83/12/00/560831200.db2.gz ZNJXTRFCMCOOPY-LFVOPCPISA-N 0 0 406.463 3.774 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102863048 560832335 /nfs/dbraw/zinc/83/23/35/560832335.db2.gz MWMWNDJSUZAYMO-MRJHHRETSA-N 0 0 401.466 3.704 50 30 HHEARN O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102889292 560832936 /nfs/dbraw/zinc/83/29/36/560832936.db2.gz KOADRYWWFMIPIZ-WOOAAIBNSA-N 0 0 419.368 3.755 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102880028 560833607 /nfs/dbraw/zinc/83/36/07/560833607.db2.gz HPYVSIRYOYZSTL-WOOAAIBNSA-N 0 0 404.378 3.810 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102929147 560834743 /nfs/dbraw/zinc/83/47/43/560834743.db2.gz SHNZOXFDYNBDTM-JBCNATCCSA-N 0 0 400.434 3.712 50 30 HHEARN O=C(Nc1ccccc1)C(=NNc1ccc2c(c1)OCCO2)C(=O)c1ccccc1 ZINC000102995973 560836264 /nfs/dbraw/zinc/83/62/64/560836264.db2.gz QZJUULHPINVYJH-YYADALCUSA-N 0 0 401.422 3.747 50 30 HHEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000104191103 560849643 /nfs/dbraw/zinc/84/96/43/560849643.db2.gz RXDPLQGWGCCPIN-SELCWUDQSA-N 0 0 411.845 3.642 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OC)cc1)NCc1ccncc1 ZINC000045940240 568421666 /nfs/dbraw/zinc/42/16/66/568421666.db2.gz YQIXCNFLKUPCEJ-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc1 ZINC000046125222 568428432 /nfs/dbraw/zinc/42/84/32/568428432.db2.gz BPXLFCIXBVTPCL-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2C)c1 ZINC000046125345 568428490 /nfs/dbraw/zinc/42/84/90/568428490.db2.gz SEUJMJUFCBGXTD-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cc(NC(=NC(=O)c2cccc(C)c2)NCc2ccccn2)cc(OC)c1 ZINC000046126624 568428723 /nfs/dbraw/zinc/42/87/23/568428723.db2.gz ZUUCGZDMXXDCGI-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cc(OC)cc(OC)c2)c1 ZINC000046126644 568428725 /nfs/dbraw/zinc/42/87/25/568428725.db2.gz IHFWWMIUDFZCQJ-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046126831 568428728 /nfs/dbraw/zinc/42/87/28/568428728.db2.gz ZGXXWKNOQXSCPX-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2OC)cc1 ZINC000046127909 568428945 /nfs/dbraw/zinc/42/89/45/568428945.db2.gz LYPKPIYHXXHOCK-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NC[C@H]2CCCO2)cc1 ZINC000046130232 568429243 /nfs/dbraw/zinc/42/92/43/568429243.db2.gz KBYCLFUELAOHBS-HXUWFJFHSA-N 0 0 409.486 3.549 50 30 HHEARN CC(C)c1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@H]2CCCO2)cc1 ZINC000046130615 568429308 /nfs/dbraw/zinc/42/93/08/568429308.db2.gz OMQVUZWTMSZKOR-LJQANCHMSA-N 0 0 409.486 3.916 50 30 HHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000046131718 568429533 /nfs/dbraw/zinc/42/95/33/568429533.db2.gz BECQFTXBCUJTMF-CQSZACIVSA-N 0 0 419.840 3.585 50 30 HHEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2OC)cc1 ZINC000046132304 568430206 /nfs/dbraw/zinc/43/02/06/568430206.db2.gz BCCJFQDUBBXHNO-IBGZPJMESA-N 0 0 411.502 3.779 50 30 HHEARN CC(C)c1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NC[C@@H]2CCCO2)c1 ZINC000046133198 568430318 /nfs/dbraw/zinc/43/03/18/568430318.db2.gz YYAGRWPJYXOONF-IBGZPJMESA-N 0 0 409.486 3.916 50 30 HHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O ZINC000005931782 568454400 /nfs/dbraw/zinc/45/44/00/568454400.db2.gz UADXVMMZPVEUCH-UHFFFAOYSA-N 0 0 410.524 3.790 50 30 HHEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)cc1OC ZINC000000662072 568460205 /nfs/dbraw/zinc/46/02/05/568460205.db2.gz RJPBPYIQAXBWNN-UHFFFAOYSA-N 0 0 409.467 3.639 50 30 HHEARN O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N\c2ccccc2)NC1=O ZINC000005772434 568484863 /nfs/dbraw/zinc/48/48/63/568484863.db2.gz QLVRIMDYJVKEHQ-YPKPFQOOSA-N 0 0 400.257 3.663 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)cc1 ZINC000000813798 568494003 /nfs/dbraw/zinc/49/40/03/568494003.db2.gz NLLNYJDZZNLMJD-UHFFFAOYSA-N 0 0 401.517 3.635 50 30 HHEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000012364086 568509736 /nfs/dbraw/zinc/50/97/36/568509736.db2.gz BBQUVTGKYCEXFT-ZVBGSRNCSA-N 0 0 410.346 3.540 50 30 HHEARN CN(C[C@H](c1cccs1)N1CCOCC1)c1ccc(C#N)cc1Br ZINC000095976208 568672890 /nfs/dbraw/zinc/67/28/90/568672890.db2.gz MIOAFMFQDQXMQX-QGZVFWFLSA-N 0 0 406.349 3.892 50 30 HHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1 ZINC000012418225 568718508 /nfs/dbraw/zinc/71/85/08/568718508.db2.gz KTXTXZYPSQGOQK-UHFFFAOYSA-N 0 0 402.454 3.574 50 30 HHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012418808 568719179 /nfs/dbraw/zinc/71/91/79/568719179.db2.gz OGBQGPVVVBHIAB-BQYQJAHWSA-N 0 0 408.458 3.880 50 30 HHEARN CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421222 568720239 /nfs/dbraw/zinc/72/02/39/568720239.db2.gz MHIVPTAXRPIDAV-OAHLLOKOSA-N 0 0 402.520 3.844 50 30 HHEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1 ZINC000012421311 568720875 /nfs/dbraw/zinc/72/08/75/568720875.db2.gz AAFYWVXUUAJEHL-UHFFFAOYSA-N 0 0 422.510 3.634 50 30 HHEARN COc1ccc(-c2oc(=O)c(C#N)c(N3CCN(c4ccccc4)CC3)c2C)cc1 ZINC000585145660 568742695 /nfs/dbraw/zinc/74/26/95/568742695.db2.gz RMGUEGUYRFCOMO-UHFFFAOYSA-N 0 0 401.466 3.822 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000000959845 568758252 /nfs/dbraw/zinc/75/82/52/568758252.db2.gz JHGFVLKNIDMYSE-CYBMUJFWSA-N 0 0 418.316 3.819 50 30 HHEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)nc1 ZINC000025282067 568762080 /nfs/dbraw/zinc/76/20/80/568762080.db2.gz QLGQNVFQHBXHQF-UHFFFAOYSA-N 0 0 403.255 3.710 50 30 HHEARN N#Cc1ccc(F)c(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 ZINC000022132499 568764803 /nfs/dbraw/zinc/76/48/03/568764803.db2.gz BDWCBISWFBCUQR-UHFFFAOYSA-N 0 0 414.392 3.851 50 30 HHEARN N#Cc1ccccc1Sc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000001058515 568765037 /nfs/dbraw/zinc/76/50/37/568765037.db2.gz MNBZXUFUKSFRIQ-LJQANCHMSA-N 0 0 401.491 3.536 50 30 HHEARN C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1ccncc1 ZINC000002624198 568788660 /nfs/dbraw/zinc/78/86/60/568788660.db2.gz SMSUPVNUZQNRMM-UHFFFAOYSA-N 0 0 413.934 3.631 50 30 HHEARN CSc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002635118 568791843 /nfs/dbraw/zinc/79/18/43/568791843.db2.gz XXSQBAUIMZTANN-NSHDSACASA-N 0 0 401.513 3.657 50 30 HHEARN Cc1cc(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)nc1C ZINC000215748579 568797610 /nfs/dbraw/zinc/79/76/10/568797610.db2.gz AIAPINAIPGBNFP-UHFFFAOYSA-N 0 0 424.526 3.902 50 30 HHEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CCn3ccc([N+](=O)[O-])n3)sc2C1 ZINC000002791541 568809436 /nfs/dbraw/zinc/80/94/36/568809436.db2.gz KMCRQEKVXCECGV-GFCCVEGCSA-N 0 0 401.492 3.904 50 30 HHEARN N#Cc1cc(Oc2ccc3c(c2)CCC(=O)O3)c(-n2nnc3ccccc32)cc1C#N ZINC000002867271 568813765 /nfs/dbraw/zinc/81/37/65/568813765.db2.gz XUQHIDQFCOJHEZ-UHFFFAOYSA-N 0 0 407.389 3.808 50 30 HHEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C[C@@H](C)[C@]4(O)C(C)=O)[C@H]3C[C@@H]3O[C@@]32C1 ZINC000257359401 568818394 /nfs/dbraw/zinc/81/83/94/568818394.db2.gz ZZEABJWXAVDRKW-GCJRZTLWSA-N 0 0 404.547 3.658 50 30 HHEARN C=CCN1C(=O)C(=Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)NC1=S ZINC000001201046 568823729 /nfs/dbraw/zinc/82/37/29/568823729.db2.gz NNRJKHBBBUXJCX-NTEUORMPSA-N 0 0 413.411 3.516 50 30 HHEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057411461 568832945 /nfs/dbraw/zinc/83/29/45/568832945.db2.gz KCCTUNZXRKCGHP-HNNXBMFYSA-N 0 0 402.420 3.726 50 30 HHEARN C#CCN(Cc1ccco1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000063401369 568833409 /nfs/dbraw/zinc/83/34/09/568833409.db2.gz APWNQYFIMABJGR-UHFFFAOYSA-N 0 0 406.408 3.507 50 30 HHEARN CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000006025795 568835713 /nfs/dbraw/zinc/83/57/13/568835713.db2.gz DHMIVTVZSAMUPO-HXUWFJFHSA-N 0 0 405.479 3.787 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3[nH]c4ccccc4n31)CCCC2 ZINC000006025808 568835727 /nfs/dbraw/zinc/83/57/27/568835727.db2.gz ARLSZBXVAZIFOT-UHFFFAOYSA-N 0 0 408.512 3.753 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000003024328 568840842 /nfs/dbraw/zinc/84/08/42/568840842.db2.gz BKMCODMKYOEMDG-UHFFFAOYSA-N 0 0 403.262 3.849 50 30 HHEARN Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N ZINC000003235645 568847810 /nfs/dbraw/zinc/84/78/10/568847810.db2.gz XQUWRSJJNPYSJB-UHFFFAOYSA-N 0 0 419.300 3.903 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)o1 ZINC000003412503 568858292 /nfs/dbraw/zinc/85/82/92/568858292.db2.gz ZONTWBQIVNBHJI-MRXNPFEDSA-N 0 0 409.309 3.646 50 30 HHEARN N#CCSc1ccccc1NC(=O)CNc1ccccc1I ZINC000015289740 568871381 /nfs/dbraw/zinc/87/13/81/568871381.db2.gz UHQKLGURNJNEMR-UHFFFAOYSA-N 0 0 423.279 3.957 50 30 HHEARN Cc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccnc1 ZINC000003293532 568874123 /nfs/dbraw/zinc/87/41/23/568874123.db2.gz GPOOWTJDCJBNOC-JOCHJYFZSA-N 0 0 420.542 3.784 50 30 HHEARN N#CCn1c(COC(=O)C2c3ccccc3Oc3ccccc32)nc2ccccc2c1=O ZINC000003452579 568905990 /nfs/dbraw/zinc/90/59/90/568905990.db2.gz LPGLECJYJOHHCI-UHFFFAOYSA-N 0 0 423.428 3.901 50 30 HHEARN COc1nc(N)c2c(N)nc(N3CCCCC3)c(C#N)c2c1Cc1ccc(C)cc1 ZINC000025777662 568914587 /nfs/dbraw/zinc/91/45/87/568914587.db2.gz OBDUKYGDAKSWEG-UHFFFAOYSA-N 0 0 402.502 3.564 50 30 HHEARN C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000072268209 568919597 /nfs/dbraw/zinc/91/95/97/568919597.db2.gz TUEIOLHUQXQLOF-GCJKJVERSA-N 0 0 405.498 3.824 50 30 HHEARN CCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(=O)OC)c2)cc1 ZINC000046127970 568930867 /nfs/dbraw/zinc/93/08/67/568930867.db2.gz AQPKJSKVKRCFHF-UHFFFAOYSA-N 0 0 416.481 3.829 50 30 HHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(OC)c(Cl)c2)c1 ZINC000046131396 568931066 /nfs/dbraw/zinc/93/10/66/568931066.db2.gz NKDYNXSFOINUHK-KRWDZBQOSA-N 0 0 417.893 3.734 50 30 HHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(Br)cc2)cc1 ZINC000016789674 568937566 /nfs/dbraw/zinc/93/75/66/568937566.db2.gz ISNRLZLXXVBHGV-YBFXNURJSA-N 0 0 418.320 3.973 50 30 HHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000016807935 568938139 /nfs/dbraw/zinc/93/81/39/568938139.db2.gz GUVDPKREOCXBTI-VXLYETTFSA-N 0 0 418.866 3.772 50 30 HHEARN COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000001430135 568939706 /nfs/dbraw/zinc/93/97/06/568939706.db2.gz LALQTMLARQLMOK-MOPGFXCFSA-N 0 0 420.509 3.897 50 30 HHEARN C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](C)N2C1=O ZINC000004085409 568940281 /nfs/dbraw/zinc/94/02/81/568940281.db2.gz HFYFGNBWXFQNGS-XOBRGWDASA-N 0 0 414.465 3.538 50 30 biogenic HHEARN CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1 ZINC000012766122 568948374 /nfs/dbraw/zinc/94/83/74/568948374.db2.gz SJSPMBYAALNTPR-UHFFFAOYSA-N 0 0 410.520 3.651 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004183091 568949491 /nfs/dbraw/zinc/94/94/91/568949491.db2.gz NGJQLNPVTUYWDI-IBGZPJMESA-N 0 0 419.930 3.734 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(NN=C(C#N)c2nc3ccccc3s2)cc1 ZINC000004194555 568951019 /nfs/dbraw/zinc/95/10/19/568951019.db2.gz MWWASLCCLSQGBV-HAVVHWLPSA-N 0 0 413.528 3.667 50 30 HHEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O ZINC000004251470 568955399 /nfs/dbraw/zinc/95/53/99/568955399.db2.gz SFNLZARJICJAFI-QGZVFWFLSA-N 0 0 421.545 3.603 50 30 HHEARN CCc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000001436765 568957272 /nfs/dbraw/zinc/95/72/72/568957272.db2.gz GDGPHTHPVVWBQU-ZOVQAKDCSA-N 0 0 407.469 3.999 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(OC)c4)nn32)cc1 ZINC000004279842 568958470 /nfs/dbraw/zinc/95/84/70/568958470.db2.gz DPSJDTWNSQPOMK-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN C=CCN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000005296696 568964963 /nfs/dbraw/zinc/96/49/63/568964963.db2.gz ZGBKICGHFQEECG-FQEVSTJZSA-N 0 0 423.538 3.992 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccccc1OC ZINC000005736379 568965806 /nfs/dbraw/zinc/96/58/06/568965806.db2.gz RWRAQOVNXUFRAR-UHFFFAOYSA-N 0 0 423.542 3.937 50 30 HHEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCC)C1=O ZINC000012062801 568993234 /nfs/dbraw/zinc/99/32/34/568993234.db2.gz HSGUXWDROCEORT-RUZDIDTESA-N 0 0 414.461 3.825 50 30 HHEARN O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000014198797 569002096 /nfs/dbraw/zinc/00/20/96/569002096.db2.gz XSFQCHRGXKMFEA-QHCPKHFHSA-N 0 0 416.546 3.951 50 30 HHEARN C=CCN1C(=O)C(=Cc2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)NC1=S ZINC000001153397 569006408 /nfs/dbraw/zinc/00/64/08/569006408.db2.gz ROSBPLBFVDQTOT-SFQUDFHCSA-N 0 0 423.450 3.827 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccccc1 ZINC000002447345 569007406 /nfs/dbraw/zinc/00/74/06/569007406.db2.gz XGWJQKVBNHLVBM-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnnn1-c1ccccc1 ZINC000012854330 569010887 /nfs/dbraw/zinc/01/08/87/569010887.db2.gz ZDCKTRDKBSAGOC-UHFFFAOYSA-N 0 0 419.514 3.620 50 30 HHEARN N#CCc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 ZINC000012905497 569021183 /nfs/dbraw/zinc/02/11/83/569021183.db2.gz DOLBUCGQLLQQPZ-UHFFFAOYSA-N 0 0 424.551 3.801 50 30 HHEARN N#Cc1cccc(NC(=O)CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000026456449 569031875 /nfs/dbraw/zinc/03/18/75/569031875.db2.gz KHTLQMGAKOLIGS-SFHVURJKSA-N 0 0 417.296 3.907 50 30 HHEARN N#Cc1ccccc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000026461784 569031970 /nfs/dbraw/zinc/03/19/70/569031970.db2.gz YSJHHXDBQAEKFE-GOSISDBHSA-N 0 0 417.296 3.907 50 30 HHEARN CSc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1C(=O)C[C@@H](c3ccccc3O)CC1=N2 ZINC000009449662 569039072 /nfs/dbraw/zinc/03/90/72/569039072.db2.gz ZKCQLHKENOVCJO-RBZFPXEDSA-N 0 0 420.494 3.827 50 30 HHEARN COc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)c1ccccc1 ZINC000006393912 569046580 /nfs/dbraw/zinc/04/65/80/569046580.db2.gz ITMMMVBSJOTQKG-QGZVFWFLSA-N 0 0 401.260 3.969 50 30 HHEARN Cc1sc(NC=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C#N)c1C ZINC000103682497 569049296 /nfs/dbraw/zinc/04/92/96/569049296.db2.gz ZMPKNTQOLMGRMS-CXUHLZMHSA-N 0 0 410.524 3.597 50 30 HHEARN C=CCSc1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1 ZINC000006649241 569079973 /nfs/dbraw/zinc/07/99/73/569079973.db2.gz KPRYIDFXVMZZFW-UHFFFAOYSA-N 0 0 405.505 3.967 50 30 HHEARN Cn1c2ccccc2nc1[C@H](C#N)c1cnn(Cc2ccc(F)cc2)c(=O)c1Cl ZINC000006664847 569085977 /nfs/dbraw/zinc/08/59/77/569085977.db2.gz JCZQZZGDKIRSDQ-OAHLLOKOSA-N 0 0 407.836 3.626 50 30 HHEARN COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccccc2)C2C(=O)CCCC2=N3)c1 ZINC000006732482 569103491 /nfs/dbraw/zinc/10/34/91/569103491.db2.gz SSXKQYKOEFJAND-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O ZINC000006748141 569108570 /nfs/dbraw/zinc/10/85/70/569108570.db2.gz YCKBYALHCBLCMI-UHFFFAOYSA-N 0 0 413.495 3.996 50 30 HHEARN COc1cccc(Nc2nnc(SCC(=O)NC3(C#N)CCCCC3)s2)c1 ZINC000006784807 569121242 /nfs/dbraw/zinc/12/12/42/569121242.db2.gz KREHOBVTBCLFIP-UHFFFAOYSA-N 0 0 403.533 3.725 50 30 HHEARN COc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)c1 ZINC000006784855 569121307 /nfs/dbraw/zinc/12/13/07/569121307.db2.gz AUPFRMXHNLYWAE-XIKOKIGWSA-N 0 0 405.549 3.825 50 30 HHEARN C=CCNC(=O)c1cccn(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c1=O ZINC000065062752 569166433 /nfs/dbraw/zinc/16/64/33/569166433.db2.gz XQQQRUNPFHAUAJ-UHFFFAOYSA-N 0 0 407.857 3.659 50 30 HHEARN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccccc1Br ZINC000006912441 569179000 /nfs/dbraw/zinc/17/90/00/569179000.db2.gz SRHSGZKDJGNJNO-UHFFFAOYSA-N 0 0 404.333 3.941 50 30 HHEARN N#Cc1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc1 ZINC000065113430 569180721 /nfs/dbraw/zinc/18/07/21/569180721.db2.gz HVYUJPUPGNQQGG-UHFFFAOYSA-N 0 0 409.449 3.710 50 30 HHEARN C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cccc(C#N)c1 ZINC000007243603 569229873 /nfs/dbraw/zinc/22/98/73/569229873.db2.gz RUGDVVHVGGFDLQ-MRXNPFEDSA-N 0 0 400.486 3.982 50 30 HHEARN Cc1ccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1I ZINC000252460528 569286725 /nfs/dbraw/zinc/28/67/25/569286725.db2.gz GCQUCPXHPCZVOZ-UHFFFAOYSA-N 0 0 410.167 3.987 50 30 HHEARN Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C#N)c1C ZINC000007599962 569289859 /nfs/dbraw/zinc/28/98/59/569289859.db2.gz NODWHTDXRYDYFF-UHFFFAOYSA-N 0 0 417.556 3.584 50 30 HHEARN C#CCOc1ccc(F)cc1NC(=O)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000170644033 569291535 /nfs/dbraw/zinc/29/15/35/569291535.db2.gz QDWCKKZTQHBKAS-INIZCTEOSA-N 0 0 405.470 3.701 50 30 HHEARN N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000007758187 569307212 /nfs/dbraw/zinc/30/72/12/569307212.db2.gz MTXDBMRHOGHSRS-UHFFFAOYSA-N 0 0 415.405 3.557 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3cccc(OC)c3)S2)c1 ZINC000252625282 569310305 /nfs/dbraw/zinc/31/03/05/569310305.db2.gz QGPVBOLNRLRVIC-SFHVURJKSA-N 0 0 413.499 3.684 50 30 HHEARN C=CCn1c2sc3c(c2c(=O)n(-c2ccc(Cl)cc2)c1=O)CC(C)(C)OC3 ZINC000002215954 569310862 /nfs/dbraw/zinc/31/08/62/569310862.db2.gz GYHFUOTXVWCCJE-UHFFFAOYSA-N 0 0 402.903 3.905 50 30 HHEARN COC(=O)c1cc(NC(=O)CCCC(=O)Nc2ccccc2C#N)cc2[nH]ccc21 ZINC000242324371 569321587 /nfs/dbraw/zinc/32/15/87/569321587.db2.gz ZARZXQLFENOIAW-UHFFFAOYSA-N 0 0 404.426 3.574 50 30 HHEARN CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCCC2 ZINC000002269559 569325963 /nfs/dbraw/zinc/32/59/63/569325963.db2.gz OANIDPRUTYGBEB-UHFFFAOYSA-N 0 0 409.511 3.897 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)C3=CC[C@]21C ZINC000071769800 569359119 /nfs/dbraw/zinc/35/91/19/569359119.db2.gz UAVIQRCLRCDYPF-HHEBSPGTSA-N 0 0 400.515 3.548 50 30 HHEARN C=CCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc21 ZINC000002318193 569373280 /nfs/dbraw/zinc/37/32/80/569373280.db2.gz MSNBHNYRBXMADR-UHFFFAOYSA-N 0 0 416.437 3.675 50 30 HHEARN C=CCN1C(=O)[C@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@H](C(=O)c3ccccc3)[C@H]2C1=O ZINC000253529939 569382629 /nfs/dbraw/zinc/38/26/29/569382629.db2.gz YJULUHDKCLEFCY-MLCQCVOFSA-N 0 0 412.489 3.639 50 30 HHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002382131 569391041 /nfs/dbraw/zinc/39/10/41/569391041.db2.gz FZTOFVWUSFKZJT-VSRRSJTHSA-N 0 0 400.486 3.886 50 30 HHEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccnc1 ZINC000009304360 569392257 /nfs/dbraw/zinc/39/22/57/569392257.db2.gz KBZUWFAKCKMGCG-UHFFFAOYSA-N 0 0 424.555 3.903 50 30 HHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002389151 569392692 /nfs/dbraw/zinc/39/26/92/569392692.db2.gz LGYPLDBABIVDLZ-UVHMKAGCSA-N 0 0 418.476 3.964 50 30 HHEARN CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCSCc1ccccc1C#N ZINC000013002805 569406550 /nfs/dbraw/zinc/40/65/50/569406550.db2.gz SXVCCZLTLPDTQS-FQEVSTJZSA-N 0 0 413.518 3.501 50 30 HHEARN N#Cc1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc2c1CCCC2 ZINC000013101190 569409140 /nfs/dbraw/zinc/40/91/40/569409140.db2.gz SDTCBBWASWLEAR-UHFFFAOYSA-N 0 0 415.824 3.971 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000013161952 569410194 /nfs/dbraw/zinc/41/01/94/569410194.db2.gz KAWQBLRMEYSWOG-OAQYLSRUSA-N 0 0 408.498 3.676 50 30 HHEARN COC(=O)NCCCC(=O)N[C@H](C)c1ccc(Br)cc1OCCCO ZINC000328592215 569415321 /nfs/dbraw/zinc/41/53/21/569415321.db2.gz QANZLFQACDXTKL-GFCCVEGCSA-N 0 0 417.300 3.568 50 30 HHEARN C[C@@H](C(=O)Nc1nccs1)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1 ZINC000019335589 569419831 /nfs/dbraw/zinc/41/98/31/569419831.db2.gz MLJMQDWPEUMEOV-ZDUSSCGKSA-N 0 0 401.455 3.535 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccccc1 ZINC000019818580 569430705 /nfs/dbraw/zinc/43/07/05/569430705.db2.gz ZXCJIFLQFKSFPC-UHFFFAOYSA-N 0 0 415.434 3.957 50 30 HHEARN CSc1nc(NCCCN2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820600 569430721 /nfs/dbraw/zinc/43/07/21/569430721.db2.gz WRGIDKHZDTWMRJ-UHFFFAOYSA-N 0 0 403.939 3.525 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(Sc1ncccc1C#N)n2CC ZINC000008725486 571108161 /nfs/dbraw/zinc/10/81/61/571108161.db2.gz YYCFDOXQMWEBBW-UHFFFAOYSA-N 0 0 415.544 3.505 50 30 HHEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000040059508 571146296 /nfs/dbraw/zinc/14/62/96/571146296.db2.gz RDIMVISBHDNBKC-AWEZNQCLSA-N 0 0 414.845 3.577 50 30 HHEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ncc(-c3cccc(Cl)c3)o2)C1=O ZINC000040060188 571146886 /nfs/dbraw/zinc/14/68/86/571146886.db2.gz TWMDKHOULHWYGJ-OAQYLSRUSA-N 0 0 406.829 3.834 50 30 HHEARN Cc1[nH]c2c(C#N)cnn2c(=O)c1CC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1 ZINC000040115159 571172747 /nfs/dbraw/zinc/17/27/47/571172747.db2.gz CROHBFIQWOMXMR-HNNXBMFYSA-N 0 0 411.465 3.702 50 30 HHEARN CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H](c1ccccc1)c1ccccn1 ZINC000040134804 571187789 /nfs/dbraw/zinc/18/77/89/571187789.db2.gz OJVYPWYMXGCBIL-DEOSSOPVSA-N 0 0 411.509 3.813 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)Cc3ccccc3F)ccc2OCC(C)(C)C1=O ZINC000009171564 571233942 /nfs/dbraw/zinc/23/39/42/571233942.db2.gz WRJXNBUVMYKEDI-UHFFFAOYSA-N 0 0 418.490 3.705 50 30 HHEARN C=CCSc1nnc(NC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)s1 ZINC000009313787 571247290 /nfs/dbraw/zinc/24/72/90/571247290.db2.gz BSXSXTYLDSABCO-UHFFFAOYSA-N 0 0 419.919 3.576 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009360693 571251605 /nfs/dbraw/zinc/25/16/05/571251605.db2.gz CWTBREHHUIOHDL-OAQYLSRUSA-N 0 0 423.465 3.572 50 30 HHEARN COc1ccc([C@@H]2CCCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000009385545 571254097 /nfs/dbraw/zinc/25/40/97/571254097.db2.gz ICIULHVHADUMLL-QFIPXVFZSA-N 0 0 407.514 3.949 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419575 571256776 /nfs/dbraw/zinc/25/67/76/571256776.db2.gz RURSJFPPBULSRU-HTSCIXTASA-N 0 0 424.588 3.513 50 30 HHEARN COC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O ZINC000009423836 571257736 /nfs/dbraw/zinc/25/77/36/571257736.db2.gz ZLNSABAMNCHFAL-AWQFTUOYSA-N 0 0 407.422 3.663 50 30 HHEARN O=S(=O)(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1 ZINC000009426936 571257835 /nfs/dbraw/zinc/25/78/35/571257835.db2.gz QNUJHJPAFOBTDD-RCCKNPSSSA-N 0 0 411.508 3.775 50 30 HHEARN C=CCSc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)s1 ZINC000009451414 571260003 /nfs/dbraw/zinc/26/00/03/571260003.db2.gz DAVIEIJRIWUJJO-UHFFFAOYSA-N 0 0 419.919 3.576 50 30 HHEARN COc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(F)(F)F)nn32)c1OC ZINC000009496134 571263096 /nfs/dbraw/zinc/26/30/96/571263096.db2.gz MGTBYKZNKCYEMJ-OAHLLOKOSA-N 0 0 422.407 3.972 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccnc2Cl)nc2sc(CC)cc2c1=O ZINC000009507979 571263821 /nfs/dbraw/zinc/26/38/21/571263821.db2.gz QOTHVYJALWTPKU-UHFFFAOYSA-N 0 0 420.947 3.986 50 30 HHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1 ZINC000009556276 571268254 /nfs/dbraw/zinc/26/82/54/571268254.db2.gz QZAZHKVAXVXMND-UHFFFAOYSA-N 0 0 417.537 3.751 50 30 HHEARN CCc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)cc1 ZINC000009660443 571277198 /nfs/dbraw/zinc/27/71/98/571277198.db2.gz DKLBWWGBPRKZKE-HTAPYJJXSA-N 0 0 401.470 3.660 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccnc3)n1C1CC1)CCC2 ZINC000009767140 571284938 /nfs/dbraw/zinc/28/49/38/571284938.db2.gz FJRIMIJFJOOXJL-UHFFFAOYSA-N 0 0 422.539 3.828 50 30 HHEARN CN(C)S(=O)(=O)c1cccc(-c2csc(N=NCc3ccccc3F)n2)c1 ZINC000017206089 571304714 /nfs/dbraw/zinc/30/47/14/571304714.db2.gz KUBHPFZHGUSUBD-RGVLZGJSSA-N 0 0 404.492 3.646 50 30 HHEARN COc1ccc(Cc2sc(=O)[nH]c2N=Nc2ncnc3ccccc32)cc1OC ZINC000006550412 960925120 /nfs/dbraw/zinc/92/51/20/960925120.db2.gz XKIJTOLDSOUWAQ-YVLHZVERSA-N 0 0 407.455 3.870 50 30 HHEARN COc1ccc(CC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OC ZINC000018179468 963283963 /nfs/dbraw/zinc/28/39/63/963283963.db2.gz INNWQLHYTPXLMO-HMAPJEAMSA-N 0 0 409.482 3.670 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 ZINC000019112284 963349543 /nfs/dbraw/zinc/34/95/43/963349543.db2.gz PMYZCRNWPRKOLS-YJLYGGOZSA-N 0 0 410.514 3.509 50 30 HHEARN C=CCSc1nnc([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1C ZINC000020109458 963384098 /nfs/dbraw/zinc/38/40/98/963384098.db2.gz XXICHSMVIDDYPE-ZDUSSCGKSA-N 0 0 406.939 3.855 50 30 HHEARN Cc1cccc(-n2nnnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000089686143 969037281 /nfs/dbraw/zinc/03/72/81/969037281.db2.gz DQHLLVGKVSJFHS-DEDYPNTBSA-N 0 0 405.527 3.943 50 30 HHEARN CC(C)(C)c1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000096792250 969051663 /nfs/dbraw/zinc/05/16/63/969051663.db2.gz IRKGWAVUSDJMPB-MLPAPPSSSA-N 0 0 413.539 3.901 50 30 HHEARN CCNC(=O)COc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1OC ZINC000096925172 969056273 /nfs/dbraw/zinc/05/62/73/969056273.db2.gz HTFKTHLDYJMPMX-ZROIWOOFSA-N 0 0 401.459 3.721 50 30 HHEARN C/C=C\c1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C#N)cc(OC)c1OC ZINC000096926227 969057141 /nfs/dbraw/zinc/05/71/41/969057141.db2.gz HWGNLRKMBOKJDJ-FJOGCWAESA-N 0 0 400.456 3.854 50 30 HHEARN CCOCCC/N=C1\SC[C@H](CC)N1C(=O)c1cncc(Br)c1 ZINC000103948955 969200551 /nfs/dbraw/zinc/20/05/51/969200551.db2.gz MISRCULTNBSHAN-DNQHLSNTSA-N 0 0 400.342 3.594 50 30 HHEARN CCC1N=NC(=S)N1N=Cc1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12 ZINC000254346033 970570837 /nfs/dbraw/zinc/57/08/37/970570837.db2.gz BOKYBANBPZLFKE-UHFFFAOYSA-N 0 0 407.474 3.943 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 ZINC000254402678 970571578 /nfs/dbraw/zinc/57/15/78/970571578.db2.gz IBCVVLREJSTTMP-RDTXWAMCSA-N 0 0 409.964 3.665 50 30 HHEARN CCOC(=O)c1sc2ncn(N=Cc3ccc(N(CC)CC)cc3)c(=O)c2c1C ZINC000254761937 970579188 /nfs/dbraw/zinc/57/91/88/970579188.db2.gz YWSLGPSBMCXKFD-UHFFFAOYSA-N 0 0 412.515 3.672 50 30 HHEARN O=C(Oc1ccc(C=NNC(=S)Nc2ccccc2[N+](=O)[O-])cc1)c1cccnc1 ZINC000254765618 970579383 /nfs/dbraw/zinc/57/93/83/970579383.db2.gz YRCYDKADOMFOTP-UHFFFAOYSA-N 0 0 421.438 3.530 50 30 HHEARN Cc1nn(-c2ccccc2)c(Cl)c1C=Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000254760114 970579536 /nfs/dbraw/zinc/57/95/36/970579536.db2.gz RCERJGBVLLEMRQ-UHFFFAOYSA-N 0 0 402.907 3.835 50 30 HHEARN C[C@@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)C(=Nc2ccc(Cl)cc2)S1 ZINC000254814657 970580635 /nfs/dbraw/zinc/58/06/35/970580635.db2.gz PSIUVLXLVHAVTO-VZSAFFHGSA-N 0 0 409.964 3.745 50 30 HHEARN S=C1N=NC(Cc2cccc3ccccc32)N1N=Cc1ccc2c(c1)OCCO2 ZINC000254845883 970580982 /nfs/dbraw/zinc/58/09/82/970580982.db2.gz OCWBEYXGAJVXFA-UHFFFAOYSA-N 0 0 402.479 3.964 50 30 HHEARN COCCN1C(=O)/C(=C\c2cccc(F)c2)SC1=Nc1ccc2c(c1)OCO2 ZINC000254873771 970581298 /nfs/dbraw/zinc/58/12/98/970581298.db2.gz RKMSHKQXXUZFRI-IDZYDBAESA-N 0 0 400.431 3.805 50 30 HHEARN N#Cc1ccccc1OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 ZINC000015542197 132461735 /nfs/dbraw/zinc/46/17/35/132461735.db2.gz YKFAIJOPEUFEPS-UHFFFAOYSA-N 0 0 418.474 3.919 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)C(C)C ZINC000036119728 518750219 /nfs/dbraw/zinc/75/02/19/518750219.db2.gz QTIZABRPIUWGPJ-FQEVSTJZSA-N 0 0 412.555 3.924 50 30 HHEARN C=CCN(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc(Cl)cc1 ZINC000009501512 518756793 /nfs/dbraw/zinc/75/67/93/518756793.db2.gz KTZRTLYAPUABJA-UHFFFAOYSA-N 0 0 417.289 3.948 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000034261950 518847991 /nfs/dbraw/zinc/84/79/91/518847991.db2.gz JYOJVSALGXIVCI-FLJMFPIGSA-N 0 0 412.283 3.842 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@@H](C)c1ccccc1Cl ZINC000015584661 518852654 /nfs/dbraw/zinc/85/26/54/518852654.db2.gz GVFUYENEILVXIL-WNSKOXEYSA-N 0 0 423.900 3.682 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)CCc3ccccc3)cc2OCC(C)(C)C1=O ZINC000009167056 518875900 /nfs/dbraw/zinc/87/59/00/518875900.db2.gz RYMLUXWOVCLROO-UHFFFAOYSA-N 0 0 414.527 3.609 50 30 HHEARN C=CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)C1=O ZINC000032088343 518876108 /nfs/dbraw/zinc/87/61/08/518876108.db2.gz PSNUARLGYZBBSI-XMMPIXPASA-N 0 0 414.465 4.000 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C(C)(C)C)nc3c2)cc1 ZINC000024926385 518958113 /nfs/dbraw/zinc/95/81/13/518958113.db2.gz HYEMXWMBOONLOL-UHFFFAOYSA-N 0 0 412.515 3.577 50 30 HHEARN C=CCO[C@@H](CN1CCN(C(=O)c2cc(F)cc(F)c2)CC1)c1cccc(OC)c1 ZINC000034915525 518998277 /nfs/dbraw/zinc/99/82/77/518998277.db2.gz NBWCXUBKJHMGNF-QFIPXVFZSA-N 0 0 416.468 3.675 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc(C)c(C)c2c1=O ZINC000000784824 519202540 /nfs/dbraw/zinc/20/25/40/519202540.db2.gz HPBCMMSRUZWWNG-UHFFFAOYSA-N 0 0 411.552 3.942 50 30 HHEARN C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21 ZINC000018322375 519263636 /nfs/dbraw/zinc/26/36/36/519263636.db2.gz CJYPAACHDZZHAQ-UHFFFAOYSA-N 0 0 416.510 3.991 50 30 HHEARN CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2Cl)CC1 ZINC000032694161 520403822 /nfs/dbraw/zinc/40/38/22/520403822.db2.gz AFODGNNZQDBLAZ-KAMYIIQDSA-N 0 0 410.297 3.889 50 30 HHEARN CCOC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809986 520544588 /nfs/dbraw/zinc/54/45/88/520544588.db2.gz LLPHSMQBEBFQBI-KRWDZBQOSA-N 0 0 411.936 3.880 50 30 HHEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 ZINC000020028843 520794496 /nfs/dbraw/zinc/79/44/96/520794496.db2.gz FEHXJEHUEREWGD-LJQANCHMSA-N 0 0 420.431 3.532 50 30 HHEARN CC1=NN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2)CC1 ZINC000032928578 520892543 /nfs/dbraw/zinc/89/25/43/520892543.db2.gz JZWACMRKDPHHOA-UHFFFAOYSA-N 0 0 418.497 3.993 50 30 HHEARN CCOc1ccc(CCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1OCC ZINC000022956508 520949419 /nfs/dbraw/zinc/94/94/19/520949419.db2.gz QLCZXFUPTMPURW-UHFFFAOYSA-N 0 0 412.534 3.503 50 30 HHEARN CCOC(=O)[C@H](NC(=O)c1cccc(C#N)c1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000040052589 521265751 /nfs/dbraw/zinc/26/57/51/521265751.db2.gz GHWBBPISXVFFNJ-OAQYLSRUSA-N 0 0 420.444 3.534 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1 ZINC000100248503 521395125 /nfs/dbraw/zinc/39/51/25/521395125.db2.gz QGPVBOLNRLRVIC-MLSMKVKPSA-N 0 0 413.499 3.684 50 30 HHEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973589 521512674 /nfs/dbraw/zinc/51/26/74/521512674.db2.gz ZCODTWMLVISIFJ-RORWIDQYSA-N 0 0 416.524 3.685 50 30 HHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011859772 521513223 /nfs/dbraw/zinc/51/32/23/521513223.db2.gz ICLGWIDZFHTGLT-WJCPARMISA-N 0 0 404.488 3.815 50 30 HHEARN COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)c2ccccc21 ZINC000095474332 522083378 /nfs/dbraw/zinc/08/33/78/522083378.db2.gz GKRPVKQMDYLQGP-UHFFFAOYSA-N 0 0 407.449 3.966 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3c(C)nn(C)c3C)c2)c1 ZINC000032908514 522191338 /nfs/dbraw/zinc/19/13/38/522191338.db2.gz ODAIKVFONOPPHQ-UHFFFAOYSA-N 0 0 415.493 3.795 50 30 HHEARN CCC1N=NC(=S)N1N=Cc1ccc(COc2ccc(Br)cc2)o1 ZINC000036611445 522781238 /nfs/dbraw/zinc/78/12/38/522781238.db2.gz KMZIUQVEMBDCMH-GIJQJNRQSA-N 0 0 407.293 3.946 50 30 HHEARN COc1cc(OC)c(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)c(OC)c1 ZINC000001305500 522788462 /nfs/dbraw/zinc/78/84/62/522788462.db2.gz RGMKQINBCULEPZ-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(C)C)cc2)N2NN=NC2=N1 ZINC000001417462 522864331 /nfs/dbraw/zinc/86/43/31/522864331.db2.gz UTLJWBCQCOOPFM-IBGZPJMESA-N 0 0 403.442 3.718 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1 ZINC000017782772 523280330 /nfs/dbraw/zinc/28/03/30/523280330.db2.gz RFTOSAVDHWFTGS-NRFANRHFSA-N 0 0 424.497 3.731 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c(OC)c1OC ZINC000020610949 523421352 /nfs/dbraw/zinc/42/13/52/523421352.db2.gz IENQWHPAGOGTEC-UNOMPAQXSA-N 0 0 411.454 3.630 50 30 biogenic HHEARN COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1 ZINC000009483617 524023330 /nfs/dbraw/zinc/02/33/30/524023330.db2.gz OGSCOCSENLHVBP-UHFFFAOYSA-N 0 0 407.495 3.540 50 30 HHEARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1 ZINC000020767226 524328259 /nfs/dbraw/zinc/32/82/59/524328259.db2.gz GSMLCCASSIDBQX-UHFFFAOYSA-N 0 0 414.481 3.637 50 30 HHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1 ZINC000027532967 525021470 /nfs/dbraw/zinc/02/14/70/525021470.db2.gz KEFNKNFXYKMYHO-NRFANRHFSA-N 0 0 418.453 3.905 50 30 HHEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)c3cc(C)nc4ccccc43)CC2)cc1 ZINC000049590128 525115867 /nfs/dbraw/zinc/11/58/67/525115867.db2.gz KWCHQNACRSOMTL-HSZRJFAPSA-N 0 0 400.482 3.575 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200862 525233624 /nfs/dbraw/zinc/23/36/24/525233624.db2.gz NAIACXBLRNPUQF-OYHNWAKOSA-N 0 0 420.444 3.850 50 30 HHEARN COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1 ZINC000011774020 525841109 /nfs/dbraw/zinc/84/11/09/525841109.db2.gz WENGPTDSZYIVHT-NRFANRHFSA-N 0 0 405.494 3.553 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCCC1(C2OCCO2)CCCCCC1 ZINC000083967433 525927204 /nfs/dbraw/zinc/92/72/04/525927204.db2.gz QGDYPQKCGCHSRR-SFHVURJKSA-N 0 0 400.519 3.935 50 30 HHEARN C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1 ZINC000040134666 525992894 /nfs/dbraw/zinc/99/28/94/525992894.db2.gz ZKQUCUHJKIFARU-RHNCAKJLSA-N 0 0 417.556 3.619 50 30 HHEARN CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000032655361 526213404 /nfs/dbraw/zinc/21/34/04/526213404.db2.gz ZSAGRQPRPBPIMC-HNNXBMFYSA-N 0 0 410.499 3.710 50 30 HHEARN Cc1csc(SCC(=O)Nc2c(C#N)c3c(n2C[C@@H]2CCCO2)CCCC3)n1 ZINC000033144198 526397918 /nfs/dbraw/zinc/39/79/18/526397918.db2.gz DZHDAEFECLLWBQ-AWEZNQCLSA-N 0 0 416.572 3.913 50 30 HHEARN N#CC1(NC(=O)CN2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1 ZINC000029820540 526433397 /nfs/dbraw/zinc/43/33/97/526433397.db2.gz IJMITHGJSSUPBA-KRWDZBQOSA-N 0 0 423.344 3.739 50 30 HHEARN N#CCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)cc1 ZINC000023150307 526474512 /nfs/dbraw/zinc/47/45/12/526474512.db2.gz FWWQVMWOWDLJPG-UHFFFAOYSA-N 0 0 410.433 3.599 50 30 HHEARN N#CCSc1ccccc1C(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1 ZINC000040080627 526478097 /nfs/dbraw/zinc/47/80/97/526478097.db2.gz RROQQXLZEVBSOV-LJQANCHMSA-N 0 0 415.946 3.759 50 30 HHEARN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1nc[nH]n1)c1ccccc1Cl ZINC000023142366 526863931 /nfs/dbraw/zinc/86/39/31/526863931.db2.gz DVMLIBRFNPOLSO-KRWDZBQOSA-N 0 0 408.849 3.569 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102880031 526955534 /nfs/dbraw/zinc/95/55/34/526955534.db2.gz HPYVSIRYOYZSTL-LFVOPCPISA-N 0 0 404.378 3.810 50 30 HHEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)CN(Cc1ccc2c(c1)OCO2)CO3 ZINC000009054134 527124116 /nfs/dbraw/zinc/12/41/16/527124116.db2.gz FECRWNUBDLEYFK-NKVSQWTQSA-N 0 0 403.390 3.977 50 30 HHEARN O=C1c2ccccc2C2=C1[C@@H](c1ccccc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000040382612 527133399 /nfs/dbraw/zinc/13/33/99/527133399.db2.gz ALALWMVXNXVJML-GOSISDBHSA-N 0 0 410.477 3.925 50 30 HHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)N2CCCCC2)cc1 ZINC000064838290 527137151 /nfs/dbraw/zinc/13/71/51/527137151.db2.gz XISBHQYKHQAMCA-UHFFFAOYSA-N 0 0 418.522 3.639 50 30 HHEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNC1CCCC1 ZINC000020575914 527139124 /nfs/dbraw/zinc/13/91/24/527139124.db2.gz NMDJAHGYWLVGAM-BOPFTXTBSA-N 0 0 406.504 3.794 50 30 HHEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNc1cccnc1 ZINC000020575903 527139376 /nfs/dbraw/zinc/13/93/76/527139376.db2.gz QNMFNQWMTLAUIH-BOPFTXTBSA-N 0 0 415.471 3.768 50 30 HHEARN Cc1nn(-c2ccccc2)c(COC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c1C#N ZINC000032745113 527545657 /nfs/dbraw/zinc/54/56/57/527545657.db2.gz RREIZNLFTACMII-JOCHJYFZSA-N 0 0 416.481 3.550 50 30 HHEARN COc1ccc(N2CCN(c3oc(COc4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000000794757 536703476 /nfs/dbraw/zinc/70/34/76/536703476.db2.gz HTKPPOKPQCBMNC-UHFFFAOYSA-N 0 0 408.433 3.600 50 30 HHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000000849081 557100382 /nfs/dbraw/zinc/10/03/82/557100382.db2.gz ZYYJPURSCUYEKH-SFHVURJKSA-N 0 0 410.451 3.803 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959777 557127029 /nfs/dbraw/zinc/12/70/29/557127029.db2.gz AYTRSIFUONTLBN-CQSZACIVSA-N 0 0 412.471 3.601 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959778 557127286 /nfs/dbraw/zinc/12/72/86/557127286.db2.gz AYTRSIFUONTLBN-AWEZNQCLSA-N 0 0 412.471 3.601 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000001073864 557171559 /nfs/dbraw/zinc/17/15/59/557171559.db2.gz ZJIVOAMZVOPBAG-AWEZNQCLSA-N 0 0 406.276 3.549 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1F ZINC000001145459 557207533 /nfs/dbraw/zinc/20/75/33/557207533.db2.gz CBAFOWJXZRSHOS-HXUWFJFHSA-N 0 0 423.440 3.869 50 30 HHEARN COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C ZINC000002375531 557341802 /nfs/dbraw/zinc/34/18/02/557341802.db2.gz BZRMRDLWELEUND-UHFFFAOYSA-N 0 0 412.475 3.874 50 30 HHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br ZINC000002981075 557435356 /nfs/dbraw/zinc/43/53/56/557435356.db2.gz IALMYWZDHJIASW-SFHVURJKSA-N 0 0 420.303 3.607 50 30 HHEARN C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC=C)C2=O)cc1OC ZINC000034759800 557460256 /nfs/dbraw/zinc/46/02/56/557460256.db2.gz WBTQHYOQWKJSLE-DHDCSXOGSA-N 0 0 408.273 3.692 50 30 HHEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004043948 557507447 /nfs/dbraw/zinc/50/74/47/557507447.db2.gz UONRHNUVZSPURY-QFIPXVFZSA-N 0 0 412.530 3.690 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004060939 557508406 /nfs/dbraw/zinc/50/84/06/557508406.db2.gz SVZXGNUAPYDUBS-OAQYLSRUSA-N 0 0 413.514 3.879 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1OC ZINC000004436003 557555054 /nfs/dbraw/zinc/55/50/54/557555054.db2.gz UKBHODFBVKNRRY-ZUOKHONESA-N 0 0 408.483 3.773 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)cc1 ZINC000004766214 557596129 /nfs/dbraw/zinc/59/61/29/557596129.db2.gz UIAZTPBQJGAPJM-ADLFWFRXSA-N 0 0 411.498 3.560 50 30 HHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)c1 ZINC000004914161 557613211 /nfs/dbraw/zinc/61/32/11/557613211.db2.gz NAFDNOADHKVFOY-BEFAXECRSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000004915166 557613605 /nfs/dbraw/zinc/61/36/05/557613605.db2.gz NBOUQYDCZNBVAU-FUHWJXTLSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC ZINC000004987346 557621457 /nfs/dbraw/zinc/62/14/57/557621457.db2.gz LEELOHNCMSMVFA-NVXWUHKLSA-N 0 0 407.466 3.717 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccs2)cc1 ZINC000005408543 557651708 /nfs/dbraw/zinc/65/17/08/557651708.db2.gz FGSUAAQEBOFXEG-APWZRJJASA-N 0 0 413.495 3.904 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000005408796 557651952 /nfs/dbraw/zinc/65/19/52/557651952.db2.gz JJRZFCVUYUPTLW-OAQYLSRUSA-N 0 0 417.465 3.560 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000005445650 557654354 /nfs/dbraw/zinc/65/43/54/557654354.db2.gz MRJIWRSNBHPXAQ-OAQYLSRUSA-N 0 0 416.433 3.882 50 30 HHEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000005445807 557654389 /nfs/dbraw/zinc/65/43/89/557654389.db2.gz LCHZXOAUQVGWJW-NRFANRHFSA-N 0 0 400.434 3.869 50 30 biogenic HHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000005595691 557664052 /nfs/dbraw/zinc/66/40/52/557664052.db2.gz VSABBQOKGMBAPR-UYAOXDASSA-N 0 0 411.429 3.592 50 30 HHEARN Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)c1 ZINC000002367934 557698463 /nfs/dbraw/zinc/69/84/63/557698463.db2.gz RRRHLRCGXKZNJE-HXUWFJFHSA-N 0 0 406.511 3.967 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1 ZINC000006786174 557721140 /nfs/dbraw/zinc/72/11/40/557721140.db2.gz BHEJTSXBWBZHFI-GOSISDBHSA-N 0 0 401.846 3.573 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000006786322 557721171 /nfs/dbraw/zinc/72/11/71/557721171.db2.gz BHEJTSXBWBZHFI-SFHVURJKSA-N 0 0 401.846 3.573 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000006812876 557724421 /nfs/dbraw/zinc/72/44/21/557724421.db2.gz BDWJQMMVAFVPLI-FQEVSTJZSA-N 0 0 413.445 3.758 50 30 HHEARN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000002770061 557760394 /nfs/dbraw/zinc/76/03/94/557760394.db2.gz ONPDTCCWIQYILF-HZHRSRAPSA-N 0 0 423.494 3.536 50 30 HHEARN CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000008828944 557811254 /nfs/dbraw/zinc/81/12/54/557811254.db2.gz XXZTZNTYHILNJT-HZHRSRAPSA-N 0 0 401.532 3.881 50 30 HHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019770425 558279416 /nfs/dbraw/zinc/27/94/16/558279416.db2.gz AQOKXQBSCRJRNZ-LAUBAEHRSA-N 0 0 411.498 3.718 50 30 biogenic HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC ZINC000019770481 558279461 /nfs/dbraw/zinc/27/94/61/558279461.db2.gz WBTYEFXDTNTMAF-FQEVSTJZSA-N 0 0 401.528 3.959 50 30 HHEARN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)C1=O ZINC000019859126 558296984 /nfs/dbraw/zinc/29/69/84/558296984.db2.gz AFPHSPMWFPKQBW-RQZCQDPDSA-N 0 0 400.862 3.716 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2 ZINC000012385052 558393970 /nfs/dbraw/zinc/39/39/70/558393970.db2.gz PTSGEBKUSHICCU-SIJSFFJVSA-N 0 0 406.438 3.646 50 30 HHEARN C=CCOC(=O)COc1ccc2oc(=O)c(-c3ccc(OC)c(OC)c3)c(C)c2c1 ZINC000004340619 558424587 /nfs/dbraw/zinc/42/45/87/558424587.db2.gz FLSRIPMACJVZKC-UHFFFAOYSA-N 0 0 410.422 3.894 50 30 biogenic HHEARN N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)cc2N)sc2c1CCCCC2 ZINC000010731357 558433122 /nfs/dbraw/zinc/43/31/22/558433122.db2.gz PLIMNIUZEMJXHL-UHFFFAOYSA-N 0 0 403.891 3.920 50 30 HHEARN N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(Cl)cc2)c1=O ZINC000004362451 558459063 /nfs/dbraw/zinc/45/90/63/558459063.db2.gz RKAMRBDAPQVDBC-UHFFFAOYSA-N 0 0 405.763 3.591 50 30 HHEARN Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(Cl)cc3)c2c1C#N ZINC000004384553 558483925 /nfs/dbraw/zinc/48/39/25/558483925.db2.gz QXKCBGFBIXVXGV-KRWDZBQOSA-N 0 0 406.873 3.561 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1C ZINC000013004463 558501503 /nfs/dbraw/zinc/50/15/03/558501503.db2.gz ROPISAHFIWTSLS-NRFANRHFSA-N 0 0 424.497 3.794 50 30 HHEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C ZINC000013142352 558522364 /nfs/dbraw/zinc/52/23/64/558522364.db2.gz LNLHPTFHZJRLNA-WMRWHDLOSA-N 0 0 423.608 3.726 50 30 HHEARN COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O ZINC000013483005 558534558 /nfs/dbraw/zinc/53/45/58/558534558.db2.gz UIRXGDDZXKKMKG-YHYXMXQVSA-N 0 0 404.172 3.534 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC)c(OC)c4)CC3=O)n2)cc1 ZINC000013552020 558539412 /nfs/dbraw/zinc/53/94/12/558539412.db2.gz FOWYRIZEPGPTNA-UHFFFAOYSA-N 0 0 423.494 3.553 50 30 HHEARN COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1ccccc1 ZINC000013595832 558547103 /nfs/dbraw/zinc/54/71/03/558547103.db2.gz UMNGBPYKOZDJPV-MQIUFUGCSA-N 0 0 418.316 3.923 50 30 HHEARN COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1 ZINC000013657214 558559273 /nfs/dbraw/zinc/55/92/73/558559273.db2.gz QPIZDCSLLOXNMH-CIAFOILYSA-N 0 0 413.890 3.633 50 30 HHEARN CCOc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004478044 558599046 /nfs/dbraw/zinc/59/90/46/558599046.db2.gz OVSKBSWFOMLFFT-HAVVHWLPSA-N 0 0 409.538 3.697 50 30 HHEARN CSc1nsc(N=NCc2cccc(I)c2)c1C#N ZINC000004474866 558599683 /nfs/dbraw/zinc/59/96/83/558599683.db2.gz LYIPZEWPAGGRDI-VIZOYTHASA-N 0 0 400.270 3.787 50 30 HHEARN Cc1ccc(NC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1Cl ZINC000014068405 558616996 /nfs/dbraw/zinc/61/69/96/558616996.db2.gz NXTGCOBETRMZQW-UHFFFAOYSA-N 0 0 406.895 3.763 50 30 HHEARN CCCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000004518355 558642458 /nfs/dbraw/zinc/64/24/58/558642458.db2.gz CTLPNWCUOJWVBW-UHFFFAOYSA-N 0 0 400.504 3.704 50 30 HHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C ZINC000004570284 558735104 /nfs/dbraw/zinc/73/51/04/558735104.db2.gz VWVXEUJHRXOMKX-UHFFFAOYSA-N 0 0 403.529 3.664 50 30 HHEARN Cc1nc(SCc2cc(=O)n3cc(Br)ccc3n2)c(C#N)c(C)c1C ZINC000016048209 558770697 /nfs/dbraw/zinc/77/06/97/558770697.db2.gz BTDAHCYFTROTOW-UHFFFAOYSA-N 0 0 415.316 3.941 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000016736526 558802793 /nfs/dbraw/zinc/80/27/93/558802793.db2.gz HBFQIBVEVPRPML-HXUWFJFHSA-N 0 0 404.422 3.770 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000017092973 558821404 /nfs/dbraw/zinc/82/14/04/558821404.db2.gz UWCXIADOTLPVGD-WBVHZDCISA-N 0 0 422.437 3.616 50 30 HHEARN N#Cc1ccccc1S(=O)(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 ZINC000010626246 558829753 /nfs/dbraw/zinc/82/97/53/558829753.db2.gz PTNSXLYGUXAJCD-UHFFFAOYSA-N 0 0 414.874 3.615 50 30 HHEARN CCN(CC)C(=O)c1ccc2c(c1)nc(SCC#N)n(CCc1ccccc1)c2=O ZINC000004602901 558846169 /nfs/dbraw/zinc/84/61/69/558846169.db2.gz IHEIBLBEVYOZQB-UHFFFAOYSA-N 0 0 420.538 3.737 50 30 HHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O)N1CCOCC1 ZINC000013786430 558869371 /nfs/dbraw/zinc/86/93/71/558869371.db2.gz JKQROVMNFWZLPG-WQRHYEAKSA-N 0 0 403.793 3.926 50 30 HHEARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1 ZINC000019357072 558875656 /nfs/dbraw/zinc/87/56/56/558875656.db2.gz SYCIRNVYSFEJRL-ZDUSSCGKSA-N 0 0 409.458 3.951 50 30 HHEARN C=CCc1ccc(OCCn2cc(/C=N/NC(N)=S)c3ccccc32)c(OC)c1 ZINC000004663472 558875851 /nfs/dbraw/zinc/87/58/51/558875851.db2.gz KQQQUFFMWWCXKS-ZVHZXABRSA-N 0 0 408.527 3.625 50 30 HHEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)o3)S2)cc1Cl ZINC000004694914 558905715 /nfs/dbraw/zinc/90/57/15/558905715.db2.gz GSBSJCVMKBKTQH-WJDWOHSUSA-N 0 0 403.891 3.970 50 30 HHEARN COc1ccc(CN=Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c(OC)c1 ZINC000004698061 558906433 /nfs/dbraw/zinc/90/64/33/558906433.db2.gz DPAYWKXFCNJTDG-WSDLNYQXSA-N 0 0 408.849 3.908 50 30 HHEARN COC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000004699810 558907630 /nfs/dbraw/zinc/90/76/30/558907630.db2.gz JVKMJUGMSLHZGM-WBCKRXDOSA-N 0 0 412.467 3.524 50 30 HHEARN CCOc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(F)F ZINC000004716244 558915699 /nfs/dbraw/zinc/91/56/99/558915699.db2.gz KZUSGCVSRCZDEI-QGZVFWFLSA-N 0 0 404.417 3.936 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1 ZINC000004717922 558916047 /nfs/dbraw/zinc/91/60/47/558916047.db2.gz QYLGFGXBFNFZNH-SPEDKVCISA-N 0 0 407.441 3.619 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000004722080 558925545 /nfs/dbraw/zinc/92/55/45/558925545.db2.gz ZJFCSDACVVLBTD-XLIONFOSSA-N 0 0 420.509 3.897 50 30 HHEARN CCCCCCCN1C(=O)C[C@@H](C(N)=O)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000097959680 558992486 /nfs/dbraw/zinc/99/24/86/558992486.db2.gz ANXILHFLJHJWEA-JHGXHUTESA-N 0 0 419.547 3.641 50 30 HHEARN C=CCn1c(COc2ccccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000004735912 559035137 /nfs/dbraw/zinc/03/51/37/559035137.db2.gz CMFYIMRVTZSJRV-UHFFFAOYSA-N 0 0 419.510 3.880 50 30 HHEARN C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O ZINC000033286847 559043747 /nfs/dbraw/zinc/04/37/47/559043747.db2.gz ZQEDSJIGTYXYBT-ZROIWOOFSA-N 0 0 411.863 3.513 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000004795059 559066289 /nfs/dbraw/zinc/06/62/89/559066289.db2.gz SHYDPHWMDYNOHF-SLDJAQPHSA-N 0 0 407.565 3.587 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(OC)cc1 ZINC000004814711 559077511 /nfs/dbraw/zinc/07/75/11/559077511.db2.gz JAWYRDNDWBGAJG-UHFFFAOYSA-N 0 0 415.544 3.944 50 30 HHEARN Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2c(C#N)cnn2C)cc1 ZINC000014232518 559161069 /nfs/dbraw/zinc/16/10/69/559161069.db2.gz SORXRAZDAVEZIG-UHFFFAOYSA-N 0 0 400.417 3.844 50 30 HHEARN CCC(Nc1ccc(Br)cc1)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100157839 559166014 /nfs/dbraw/zinc/16/60/14/559166014.db2.gz DECIHQWDOSCJDI-UGEDRFTOSA-N 0 0 408.292 3.882 50 30 HHEARN CCCCCCCCn1c(N=NC(C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100167872 559167621 /nfs/dbraw/zinc/16/76/21/559167621.db2.gz AQACRJZPFFZMCR-PCLIKHOPSA-N 0 0 410.522 3.620 50 30 HHEARN Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000023482720 559176237 /nfs/dbraw/zinc/17/62/37/559176237.db2.gz HVZTVKBALQKSHH-UHFFFAOYSA-N 0 0 409.496 3.816 50 30 HHEARN CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccc2c(c1)OCCO2 ZINC000023829360 559181286 /nfs/dbraw/zinc/18/12/86/559181286.db2.gz PXHYHQQFEFZHDG-UHFFFAOYSA-N 0 0 411.527 3.730 50 30 HHEARN CCOC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N ZINC000011691439 559185162 /nfs/dbraw/zinc/18/51/62/559185162.db2.gz WDABZQLZPXRHQR-UHFFFAOYSA-N 0 0 400.403 3.920 50 30 HHEARN CC(=O)Nc1cccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c1 ZINC000004844498 559185591 /nfs/dbraw/zinc/18/55/91/559185591.db2.gz MDKCNUFABBEWJY-UHFFFAOYSA-N 0 0 408.405 3.970 50 30 HHEARN CCOC(=O)NC(ON=C(N)c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F ZINC000004853902 559192118 /nfs/dbraw/zinc/19/21/18/559192118.db2.gz IPLXLPWFCDSHPS-UHFFFAOYSA-N 0 0 407.698 3.544 50 30 HHEARN C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000005033578 559231752 /nfs/dbraw/zinc/23/17/52/559231752.db2.gz CEMQKUYQMCDIMJ-GFCCVEGCSA-N 0 0 410.528 3.594 50 30 HHEARN COC(=O)[C@]1(C#N)[C@@H](c2ccco2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 ZINC000005093893 559244410 /nfs/dbraw/zinc/24/44/10/559244410.db2.gz BVOOUEWQWSAGKB-KTIHBUSBSA-N 0 0 404.466 3.946 50 30 HHEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)Cc4ccccc4)n3)cc21 ZINC000011968072 559269467 /nfs/dbraw/zinc/26/94/67/559269467.db2.gz INHQPUMHJCIYBK-UHFFFAOYSA-N 0 0 405.479 3.903 50 30 HHEARN C=C(C)Cn1c(Cc2ccccn2)nnc1N1CCO[C@H](c2ccc(F)cc2F)C1 ZINC000242284607 559272034 /nfs/dbraw/zinc/27/20/34/559272034.db2.gz YIBTVJACALACJR-FQEVSTJZSA-N 0 0 411.456 3.696 50 30 HHEARN C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccccc1OC ZINC000005214394 560542837 /nfs/dbraw/zinc/54/28/37/560542837.db2.gz SSDXNXKFOMOXIA-ANTKNQIZSA-N 0 0 409.511 3.766 50 30 HHEARN CC(=O)Nc1ccc(CCNC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000078992848 560540877 /nfs/dbraw/zinc/54/08/77/560540877.db2.gz BJNBQXJMSZNEQJ-UHFFFAOYSA-N 0 0 403.404 3.557 50 30 HHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000005267745 560554314 /nfs/dbraw/zinc/55/43/14/560554314.db2.gz MFIBFXQBWYXXGR-VXAPJYQHSA-N 0 0 412.964 3.522 50 30 HHEARN COc1ccc2nc(CN=Nc3ncnc4c3ncn4Cc3ccccc3)ccc2c1 ZINC000005396082 560581194 /nfs/dbraw/zinc/58/11/94/560581194.db2.gz NYVSTVAHAMBAPD-KKMKTNMSSA-N 0 0 409.453 3.877 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000005445513 560588028 /nfs/dbraw/zinc/58/80/28/560588028.db2.gz MOKXSCQMTKQAEW-MRXNPFEDSA-N 0 0 402.244 3.666 50 30 HHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000005448642 560588447 /nfs/dbraw/zinc/58/84/47/560588447.db2.gz IXAAYIFEIVNVJS-OAQYLSRUSA-N 0 0 414.417 3.589 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2ccc(Cl)cc2c1=O ZINC000005449863 560588531 /nfs/dbraw/zinc/58/85/31/560588531.db2.gz UZFIWEBFMCIADU-LBPRGKRZSA-N 0 0 403.891 3.626 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)cc2C1=O ZINC000005569622 560627683 /nfs/dbraw/zinc/62/76/83/560627683.db2.gz MCUQNVGKRWUARA-UHFFFAOYSA-N 0 0 417.417 3.549 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1OC ZINC000004736523 560736268 /nfs/dbraw/zinc/73/62/68/560736268.db2.gz FVVYBPISYWIPQB-UHFFFAOYSA-N 0 0 401.517 3.635 50 30 HHEARN N#Cc1c(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cn2ccccc12 ZINC000014728714 560738455 /nfs/dbraw/zinc/73/84/55/560738455.db2.gz AOJZZMCPBXQGBI-UHFFFAOYSA-N 0 0 412.425 3.677 50 30 HHEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909952 560762608 /nfs/dbraw/zinc/76/26/08/560762608.db2.gz LHGVGPVWTNXVOF-FCQUAONHSA-N 0 0 410.495 3.720 50 30 HHEARN CN(C)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000018195719 560782338 /nfs/dbraw/zinc/78/23/38/560782338.db2.gz XHMOFGOOEDQYRQ-FQEVSTJZSA-N 0 0 400.482 3.796 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccco2)cc1OC ZINC000018200511 560783104 /nfs/dbraw/zinc/78/31/04/560783104.db2.gz GKDMJZBIXNZDMX-BLVKFPJESA-N 0 0 407.426 3.684 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(F)c3)C2)cc1OC ZINC000018200868 560783133 /nfs/dbraw/zinc/78/31/33/560783133.db2.gz NAIACXBLRNPUQF-QRQCRPRQSA-N 0 0 420.444 3.850 50 30 HHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101284727 560790621 /nfs/dbraw/zinc/79/06/21/560790621.db2.gz XZRDWLCDCUCXCX-GOSISDBHSA-N 0 0 414.466 3.774 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 ZINC000101288201 560790744 /nfs/dbraw/zinc/79/07/44/560790744.db2.gz BTURZNVWDYFANE-JBCNATCCSA-N 0 0 416.433 3.861 50 30 HHEARN O=C(C=Cc1ccccc1F)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013059533 560793034 /nfs/dbraw/zinc/79/30/34/560793034.db2.gz CSKBBKLWTCRRAV-OUKQBFOZSA-N 0 0 415.490 3.728 50 30 HHEARN N#Cc1c(-c2ccc3c(c2)OCO3)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3 ZINC000101386879 560793907 /nfs/dbraw/zinc/79/39/07/560793907.db2.gz KPFMQUKQOIJYKE-UHFFFAOYSA-N 0 0 413.433 3.619 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102506588 560812873 /nfs/dbraw/zinc/81/28/73/560812873.db2.gz DNTGQYHQLDOBNF-MRJHHRETSA-N 0 0 407.466 3.710 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1 ZINC000102621706 560818275 /nfs/dbraw/zinc/81/82/75/560818275.db2.gz IWQDXHBUXWZATN-WOOAAIBNSA-N 0 0 407.495 3.765 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)s1 ZINC000102749244 560824321 /nfs/dbraw/zinc/82/43/21/560824321.db2.gz FKCZTAPRLGJPQN-GHNGSUTGSA-N 0 0 423.469 3.916 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102872693 560830296 /nfs/dbraw/zinc/83/02/96/560830296.db2.gz GILNLONIZATGTF-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000102856672 560830849 /nfs/dbraw/zinc/83/08/49/560830849.db2.gz XAKAMHOAGDAIMZ-JBCNATCCSA-N 0 0 419.433 3.919 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000102859955 560831322 /nfs/dbraw/zinc/83/13/22/560831322.db2.gz VLGMXOCDCJMBAZ-WOOAAIBNSA-N 0 0 405.841 3.752 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102865377 560832566 /nfs/dbraw/zinc/83/25/66/560832566.db2.gz YFZPMCXQUKQUSF-JBCNATCCSA-N 0 0 418.424 3.851 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102931028 560835438 /nfs/dbraw/zinc/83/54/38/560835438.db2.gz DGJMVBWHZMPZCS-MRJHHRETSA-N 0 0 419.433 3.919 50 30 HHEARN CO/N=C(/CNS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(Cl)cc1 ZINC000005719839 560847784 /nfs/dbraw/zinc/84/77/84/560847784.db2.gz HWTSZXHSZWTQHV-MOSHPQCFSA-N 0 0 407.706 3.976 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000104102044 560848104 /nfs/dbraw/zinc/84/81/04/560848104.db2.gz IUEDMWYPXYYCJD-IBOXJLQUSA-N 0 0 402.244 3.509 50 30 HHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000104178146 560849157 /nfs/dbraw/zinc/84/91/57/560849157.db2.gz KKBAXRVTTIDKIJ-SELCWUDQSA-N 0 0 411.458 3.596 50 30 HHEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)[C@H](C)CC#N)c([N+](=O)[O-])c1 ZINC000106921831 560894474 /nfs/dbraw/zinc/89/44/74/560894474.db2.gz BNPZUZNSFQNVQY-OAHLLOKOSA-N 0 0 402.476 3.548 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NCc2ccncc2)cc1 ZINC000045939996 568421705 /nfs/dbraw/zinc/42/17/05/568421705.db2.gz LVRBFWHVRJWCCR-UHFFFAOYSA-N 0 0 402.454 3.656 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2)c1 ZINC000046125858 568428549 /nfs/dbraw/zinc/42/85/49/568428549.db2.gz QVWYGDDZOQOCHA-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccccn2)c1 ZINC000046126126 568428577 /nfs/dbraw/zinc/42/85/77/568428577.db2.gz YRPOHDOCZFFOFP-UHFFFAOYSA-N 0 0 422.872 3.920 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCc2ccccn2)c1 ZINC000046126138 568428636 /nfs/dbraw/zinc/42/86/36/568428636.db2.gz ZNXZTUFYRHSVQT-UHFFFAOYSA-N 0 0 424.407 3.545 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1cccnc1 ZINC000046127129 568428806 /nfs/dbraw/zinc/42/88/06/568428806.db2.gz IMUMKIUHGPYGEC-UHFFFAOYSA-N 0 0 418.453 3.607 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2C)c1 ZINC000046127214 568428820 /nfs/dbraw/zinc/42/88/20/568428820.db2.gz FOFHFEKTANMTHO-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)cc1 ZINC000046127588 568428933 /nfs/dbraw/zinc/42/89/33/568428933.db2.gz SYPJSDONDMOSJE-UHFFFAOYSA-N 0 0 420.444 3.796 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1 ZINC000046128776 568429004 /nfs/dbraw/zinc/42/90/04/568429004.db2.gz VPKTXCBDJNFZMT-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1C ZINC000046128440 568429052 /nfs/dbraw/zinc/42/90/52/568429052.db2.gz FIUOMXNSSVPXPT-UHFFFAOYSA-N 0 0 416.481 3.868 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc(C(=O)OC)cc2)NCc2cccnc2)cc1 ZINC000046128796 568429110 /nfs/dbraw/zinc/42/91/10/568429110.db2.gz BKEWRWYVJMOJSC-UHFFFAOYSA-N 0 0 416.481 3.829 50 30 HHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(Br)cc1)c1cccc(F)c1 ZINC000046129429 568429126 /nfs/dbraw/zinc/42/91/26/568429126.db2.gz FDQMZXPBSFNRCR-QGZVFWFLSA-N 0 0 420.282 3.965 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2C)c1 ZINC000046130077 568429245 /nfs/dbraw/zinc/42/92/45/568429245.db2.gz FONXQKJSCAXLMI-GOSISDBHSA-N 0 0 411.502 3.698 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)cc(C)c2)c1 ZINC000046131562 568429394 /nfs/dbraw/zinc/42/93/94/568429394.db2.gz JDHHTRTYJDJHOQ-OAQYLSRUSA-N 0 0 408.502 3.639 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@H]2CCCO2)cc1Cl ZINC000046131368 568429418 /nfs/dbraw/zinc/42/94/18/568429418.db2.gz JWIJAJQYQXKUKS-MRXNPFEDSA-N 0 0 405.857 3.865 50 30 HHEARN Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(C(C)C)cc2)cc1C ZINC000046134226 568429962 /nfs/dbraw/zinc/42/99/62/568429962.db2.gz ORRNISPLYCFBDU-UHFFFAOYSA-N 0 0 422.573 3.957 50 30 HHEARN CCCCN1CCS(=O)(=O)c2c(Cl)c(F)nc(Oc3ccc(C#N)cc3)c21 ZINC000024615282 568432201 /nfs/dbraw/zinc/43/22/01/568432201.db2.gz DHKXVRDOZFGJDO-UHFFFAOYSA-N 0 0 409.870 3.932 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 ZINC000048287238 568434521 /nfs/dbraw/zinc/43/45/21/568434521.db2.gz FXJLSPXDAHFENT-BYINCCNUSA-N 0 0 422.456 3.675 50 30 HHEARN COc1cccc(O[C@H]2C(=O)N(CCc3csc(C)n3)[C@H]2c2ccc(C#N)cc2)c1 ZINC000048289945 568435063 /nfs/dbraw/zinc/43/50/63/568435063.db2.gz ASXIDVDERQOYDK-FCHUYYIVSA-N 0 0 419.506 3.905 50 30 HHEARN C=CCn1c2ccccc2c2nnc(SCN3C(=O)c4ccccc4C3=O)nc21 ZINC000000707678 568463681 /nfs/dbraw/zinc/46/36/81/568463681.db2.gz ABYATXRNYMANLA-UHFFFAOYSA-N 0 0 401.451 3.511 50 30 aggregator HHEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)CC2 ZINC000000803751 568485786 /nfs/dbraw/zinc/48/57/86/568485786.db2.gz LXTYHTRBOFJEFE-UHFFFAOYSA-N 0 0 411.527 3.573 50 30 HHEARN CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000805854 568487307 /nfs/dbraw/zinc/48/73/07/568487307.db2.gz IGZWWFHRBRLZIM-IBGZPJMESA-N 0 0 403.475 3.527 50 30 HHEARN C=CCN(CC=C)C(=O)C1CCN(Cc2cc(Br)c(O)c(OC)c2)CC1 ZINC000000819285 568496811 /nfs/dbraw/zinc/49/68/11/568496811.db2.gz CRJHCDNZWUUGPY-UHFFFAOYSA-N 0 0 423.351 3.576 50 30 HHEARN N#Cc1cccc(-c2c[nH]c(CNc3ccc(F)cc3S(=O)(=O)C(F)(F)F)n2)c1 ZINC000095456954 568617885 /nfs/dbraw/zinc/61/78/85/568617885.db2.gz MBMSGNRITHBYIP-UHFFFAOYSA-N 0 0 424.379 3.993 50 30 HHEARN CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccc(OC(F)F)cc3)=N2)cc1 ZINC000020530861 568626833 /nfs/dbraw/zinc/62/68/33/568626833.db2.gz LLKRKIMIVYHBPV-MRXNPFEDSA-N 0 0 403.385 3.609 50 30 HHEARN CCCCc1nc(OCC(=O)NCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000095479744 568632414 /nfs/dbraw/zinc/63/24/14/568632414.db2.gz ULEVXXCWQZFXPQ-UHFFFAOYSA-N 0 0 421.541 3.885 50 30 HHEARN CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)[C@H]1C#N ZINC000225494957 568643110 /nfs/dbraw/zinc/64/31/10/568643110.db2.gz LENMCEWCHVFNGJ-SFTDATJTSA-N 0 0 403.482 3.783 50 30 HHEARN CC1(C)Cc2c(C#N)c(SC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000020826922 568644320 /nfs/dbraw/zinc/64/43/20/568644320.db2.gz TXAJEESQPPCJRQ-UHFFFAOYSA-N 0 0 409.511 3.574 50 30 HHEARN CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1 ZINC000095939171 568661264 /nfs/dbraw/zinc/66/12/64/568661264.db2.gz GDUABCBXLVHPQK-NVXWUHKLSA-N 0 0 419.909 3.568 50 30 HHEARN COC(=O)C[C@H](c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O)c1ccc(C#N)cc1 ZINC000096223618 568706345 /nfs/dbraw/zinc/70/63/45/568706345.db2.gz BXDLMIATEQKHCK-AWEZNQCLSA-N 0 0 415.371 3.690 50 30 HHEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)c1 ZINC000012418817 568719192 /nfs/dbraw/zinc/71/91/92/568719192.db2.gz ODSMHIIGPRVUFA-BQYQJAHWSA-N 0 0 420.494 3.749 50 30 HHEARN COCCN1COc2ccc3c(c2C1)O/C(=C\c1ccccc1OC(F)F)C3=O ZINC000012442527 568724602 /nfs/dbraw/zinc/72/46/02/568724602.db2.gz ZXBIMEBVHUITJY-ZDLGFXPLSA-N 0 0 403.381 3.703 50 30 HHEARN C=CCc1cc(/C=C2\SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC ZINC000000981203 568760332 /nfs/dbraw/zinc/76/03/32/568760332.db2.gz DPQLIJBLLLEKMZ-MFVBVHDHSA-N 0 0 419.499 3.810 50 30 HHEARN COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCC4)C2=O)cc1 ZINC000001009845 568762626 /nfs/dbraw/zinc/76/26/26/568762626.db2.gz UVEYFZJKXHNFNP-LJQANCHMSA-N 0 0 407.495 3.655 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 ZINC000001091388 568769108 /nfs/dbraw/zinc/76/91/08/568769108.db2.gz ISEXWGDFCNCGGU-AYIBLLACSA-N 0 0 418.452 3.698 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002625470 568788988 /nfs/dbraw/zinc/78/89/88/568788988.db2.gz NLTHSFMDGQBWGI-UHFFFAOYSA-N 0 0 420.454 3.642 50 30 HHEARN C[C@@H]1C[C@H](C)CN(C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)C1 ZINC000215681977 568790167 /nfs/dbraw/zinc/79/01/67/568790167.db2.gz XOJQKZPVXGCGQL-GASCZTMLSA-N 0 0 405.527 3.671 50 30 HHEARN N#Cc1ccc(OCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 ZINC000002631717 568791216 /nfs/dbraw/zinc/79/12/16/568791216.db2.gz ILPRYTJQJRRQQY-UHFFFAOYSA-N 0 0 403.419 3.806 50 30 HHEARN C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccncc1 ZINC000002642818 568794097 /nfs/dbraw/zinc/79/40/97/568794097.db2.gz CYQUDUAFCTVJHG-IBGZPJMESA-N 0 0 405.527 3.812 50 30 HHEARN CCN(CC)C(=O)CC(C#N)(CC(=O)N(CC)CC)c1nc2ccccc2s1 ZINC000002655089 568797598 /nfs/dbraw/zinc/79/75/98/568797598.db2.gz NTGARDOMPCKMIL-UHFFFAOYSA-N 0 0 400.548 3.575 50 30 HHEARN O=[S@@]1OC[C@@H]2[C@@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000257373215 568818374 /nfs/dbraw/zinc/81/83/74/568818374.db2.gz RDYMFSUJUZBWLH-GAXYEAKUSA-N 0 0 406.929 3.690 50 30 HHEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226829212 568824198 /nfs/dbraw/zinc/82/41/98/568824198.db2.gz KJIUIWMPLJPAED-BHDDXSALSA-N 0 0 413.408 3.748 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1)CCCC2 ZINC000003247506 568867435 /nfs/dbraw/zinc/86/74/35/568867435.db2.gz ITEHONOSJYPLTP-UHFFFAOYSA-N 0 0 410.282 3.996 50 30 HHEARN COc1ccc(-c2c(C#N)c(C#N)c(N)n2-c2cc(C)ccc2OC)c(OC)c1OC ZINC000003273258 568870789 /nfs/dbraw/zinc/87/07/89/568870789.db2.gz JMKDSXFVQSSCRU-UHFFFAOYSA-N 0 0 418.453 3.813 50 30 HHEARN C=CCn1c(=O)c2cc(Cl)ccc2nc1SCN1C(=O)c2ccccc2C1=O ZINC000003369870 568889780 /nfs/dbraw/zinc/88/97/80/568889780.db2.gz WUWFPTBGJDWSIG-UHFFFAOYSA-N 0 0 411.870 3.582 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(Cl)cc2c1=O ZINC000003370055 568889737 /nfs/dbraw/zinc/88/97/37/568889737.db2.gz ZVCMIEXXRSMPGW-UHFFFAOYSA-N 0 0 415.902 3.975 50 30 HHEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2ccccc2c1=O ZINC000003376702 568891537 /nfs/dbraw/zinc/89/15/37/568891537.db2.gz NZDZKDGJRCQCMG-UHFFFAOYSA-N 0 0 411.527 3.622 50 30 HHEARN N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCC2 ZINC000058172509 568895982 /nfs/dbraw/zinc/89/59/82/568895982.db2.gz QBQBSVUXDMBDMB-CQSZACIVSA-N 0 0 401.557 3.790 50 30 HHEARN N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCC2 ZINC000058172508 568896004 /nfs/dbraw/zinc/89/60/04/568896004.db2.gz QBQBSVUXDMBDMB-AWEZNQCLSA-N 0 0 401.557 3.790 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Br)cc1 ZINC000003469990 568907689 /nfs/dbraw/zinc/90/76/89/568907689.db2.gz UMVNPOQOYBDFIA-UHFFFAOYSA-N 0 0 421.364 3.998 50 30 HHEARN CC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000001275158 568910178 /nfs/dbraw/zinc/91/01/78/568910178.db2.gz QZGIGUHQMPGTNJ-UHFFFAOYSA-N 0 0 408.417 3.994 50 30 HHEARN COc1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000083309718 568914058 /nfs/dbraw/zinc/91/40/58/568914058.db2.gz IQJSBMPNANFEES-QKDOTCOFSA-N 0 0 403.891 3.939 50 30 HHEARN C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1 ZINC000004143988 568916225 /nfs/dbraw/zinc/91/62/25/568916225.db2.gz RWMZBDCKOOPLDX-UHFFFAOYSA-N 0 0 410.890 3.639 50 30 HHEARN Cc1ccc(C(=O)ON2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000001383899 568922184 /nfs/dbraw/zinc/92/21/84/568922184.db2.gz GJMWAFKGRXSBKU-BWWMBTDCSA-N 0 0 409.441 3.959 50 30 HHEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2coc(-c3ccc(Cl)cc3)n2)C1=O ZINC000031633617 568928909 /nfs/dbraw/zinc/92/89/09/568928909.db2.gz ALBVVXPYMAFDSE-NRFANRHFSA-N 0 0 406.829 3.834 50 30 HHEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 ZINC000001417464 568935062 /nfs/dbraw/zinc/93/50/62/568935062.db2.gz QBJANNZTWOOBLK-IBGZPJMESA-N 0 0 417.469 3.892 50 30 HHEARN C=CCOC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095495871 568936149 /nfs/dbraw/zinc/93/61/49/568936149.db2.gz SDJWDDVYGPTKBQ-QFIPXVFZSA-N 0 0 417.465 3.589 50 30 HHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccccc2Br)cc1 ZINC000016789671 568937481 /nfs/dbraw/zinc/93/74/81/568937481.db2.gz BBXUTNYMIQVWES-YBFXNURJSA-N 0 0 418.320 3.973 50 30 HHEARN O=[N+]([O-])[C@H](/C=N/OCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1 ZINC000004090500 568941996 /nfs/dbraw/zinc/94/19/96/568941996.db2.gz MHQIVYCLGBZKLL-UPAIAECRSA-N 0 0 403.243 3.573 50 30 HHEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C ZINC000004146126 568946564 /nfs/dbraw/zinc/94/65/64/568946564.db2.gz OWLNSQVAIVGTBY-UHFFFAOYSA-N 0 0 405.527 3.930 50 30 HHEARN C=CCN(C(=O)Cn1cnc2sccc2c1=O)c1nc(-c2ccccc2)cs1 ZINC000012770015 568950560 /nfs/dbraw/zinc/95/05/60/568950560.db2.gz IIHFYIVRBVILMJ-UHFFFAOYSA-N 0 0 408.508 3.801 50 30 HHEARN N#CCCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1ccccc1 ZINC000004247439 568953562 /nfs/dbraw/zinc/95/35/62/568953562.db2.gz DKGDPPRTFFVRLX-UHFFFAOYSA-N 0 0 403.438 3.995 50 30 HHEARN COc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000004248574 568953825 /nfs/dbraw/zinc/95/38/25/568953825.db2.gz RXQDKAMSLMUGBJ-CZQLGGELSA-N 0 0 416.433 3.861 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000004275177 568958052 /nfs/dbraw/zinc/95/80/52/568958052.db2.gz KYEFYPHBGSMCOI-UHFFFAOYSA-N 0 0 404.289 3.539 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Cc1ccc(C)cc1 ZINC000007759455 568969366 /nfs/dbraw/zinc/96/93/66/568969366.db2.gz PDDBDRWJMNJSHQ-UHFFFAOYSA-N 0 0 407.470 3.820 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000008209898 568982768 /nfs/dbraw/zinc/98/27/68/568982768.db2.gz SJCAJYPIQNXTQC-INIZCTEOSA-N 0 0 401.470 3.949 50 30 HHEARN N#Cc1ccsc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1 ZINC000008327029 568991875 /nfs/dbraw/zinc/99/18/75/568991875.db2.gz KHNYBBNGGUAIKJ-UHFFFAOYSA-N 0 0 401.542 3.929 50 30 HHEARN COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)cc1Cl ZINC000012052956 568993064 /nfs/dbraw/zinc/99/30/64/568993064.db2.gz PTXHYVPEMHTTQM-LJQANCHMSA-N 0 0 422.912 3.968 50 30 HHEARN C=CCN1C(=O)/C(=C2\SC(=S)N(CC=C)C2=O)c2cc(Br)ccc21 ZINC000012343761 568994903 /nfs/dbraw/zinc/99/49/03/568994903.db2.gz BBWVOWSBBBROPC-YPKPFQOOSA-N 0 0 421.341 3.739 50 30 HHEARN CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000012464103 568995137 /nfs/dbraw/zinc/99/51/37/568995137.db2.gz KDXAVSNSNMLCRO-QFIPXVFZSA-N 0 0 408.517 3.685 50 30 HHEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)cc1 ZINC000008378546 568995982 /nfs/dbraw/zinc/99/59/82/568995982.db2.gz VSQDGYRVCLMUFB-NRFANRHFSA-N 0 0 405.450 3.940 50 30 HHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)cc1 ZINC000008378451 568996010 /nfs/dbraw/zinc/99/60/10/568996010.db2.gz VSQDGYRVCLMUFB-OAQYLSRUSA-N 0 0 405.450 3.940 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3cccc(C)c3[N+](=O)[O-])n2)n[nH]c1=S ZINC000012972637 568997456 /nfs/dbraw/zinc/99/74/56/568997456.db2.gz KAWDYXQXPFZCQD-UHFFFAOYSA-N 0 0 416.488 3.643 50 30 HHEARN C=CCNC(=S)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1 ZINC000013756168 569000607 /nfs/dbraw/zinc/00/06/07/569000607.db2.gz BKCWRCDJLYXJSS-UHFFFAOYSA-N 0 0 417.582 3.682 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1 ZINC000013625476 569000624 /nfs/dbraw/zinc/00/06/24/569000624.db2.gz LARQIYLLZNXQFO-QFIPXVFZSA-N 0 0 421.493 3.839 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)cc2OCC)C1=O ZINC000015012850 569004350 /nfs/dbraw/zinc/00/43/50/569004350.db2.gz KBXGGTXXYYZBSE-OQLLNIDSSA-N 0 0 410.289 3.916 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O ZINC000000980028 569006164 /nfs/dbraw/zinc/00/61/64/569006164.db2.gz XGQQMNHGONFLGE-YBFXNURJSA-N 0 0 424.434 3.852 50 30 HHEARN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)NC1CCCC1 ZINC000001123374 569006326 /nfs/dbraw/zinc/00/63/26/569006326.db2.gz RYOAYBJVWIDPLJ-UHFFFAOYSA-N 0 0 406.939 3.847 50 30 HHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000001220136 569006539 /nfs/dbraw/zinc/00/65/39/569006539.db2.gz MLTGYKGAXPMDTK-UHFFFAOYSA-N 0 0 416.443 3.790 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1 ZINC000002265157 569007059 /nfs/dbraw/zinc/00/70/59/569007059.db2.gz SNHVQGYGBHBRMC-UHFFFAOYSA-N 0 0 414.512 3.695 50 30 HHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1OC ZINC000002231230 569007065 /nfs/dbraw/zinc/00/70/65/569007065.db2.gz DIZLLAPKYVRWFF-UHFFFAOYSA-N 0 0 400.529 3.856 50 30 HHEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCC)C1=O ZINC000002388441 569007254 /nfs/dbraw/zinc/00/72/54/569007254.db2.gz XKBUHGHZBGSNTP-QINSGFPZSA-N 0 0 414.556 3.602 50 30 HHEARN C[C@@H]1CN(CC(=O)[C@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@@H](C)O1 ZINC000012856221 569011055 /nfs/dbraw/zinc/01/10/55/569011055.db2.gz HTNQLVXWLUWOLH-ZKBCYEKJSA-N 0 0 413.587 3.896 50 30 HHEARN N#Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c1 ZINC000006146793 569014492 /nfs/dbraw/zinc/01/44/92/569014492.db2.gz PXYZPAGTMQPMGV-UHFFFAOYSA-N 0 0 413.405 3.890 50 30 HHEARN N#Cc1cccc(NC(=O)CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000026456452 569031862 /nfs/dbraw/zinc/03/18/62/569031862.db2.gz KHTLQMGAKOLIGS-GOSISDBHSA-N 0 0 417.296 3.907 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000006238808 569034327 /nfs/dbraw/zinc/03/43/27/569034327.db2.gz DNBIRDLPWFBAIM-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN COc1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc(OC)c1OC ZINC000090610461 569042648 /nfs/dbraw/zinc/04/26/48/569042648.db2.gz YCVSGNDLVMEESD-UHFFFAOYSA-N 0 0 423.387 3.543 50 30 HHEARN COC(=O)c1cccc(NC2CCN(C(=O)CSc3ccc(C#N)cc3)CC2)c1 ZINC000089406945 569059376 /nfs/dbraw/zinc/05/93/76/569059376.db2.gz AISSAWJRSZNHER-UHFFFAOYSA-N 0 0 409.511 3.540 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@]2(NCCc3c4ccccc4[nH]c32)C1=O ZINC000020064203 569064230 /nfs/dbraw/zinc/06/42/30/569064230.db2.gz UTOIYTHEOIPMKD-OAQYLSRUSA-N 0 0 408.299 3.852 50 30 biogenic HHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1 ZINC000006563173 569066093 /nfs/dbraw/zinc/06/60/93/569066093.db2.gz TTXSEWKVPTUVLG-SFHVURJKSA-N 0 0 410.451 3.803 50 30 HHEARN C=CCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nnc1C1CCCCC1 ZINC000006586710 569067792 /nfs/dbraw/zinc/06/77/92/569067792.db2.gz UKIPHYIYXGUYJV-KRWDZBQOSA-N 0 0 413.547 3.801 50 30 HHEARN C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC[C@H]1CCCO1 ZINC000006658735 569083512 /nfs/dbraw/zinc/08/35/12/569083512.db2.gz FGSPDRWIEOFUAA-UHLLFVAZSA-N 0 0 417.531 3.516 50 30 HHEARN CC(C)CC(=O)N1CCS[C@]12c1ccccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036166949 569102965 /nfs/dbraw/zinc/10/29/65/569102965.db2.gz WLMKHNCATBOGRF-QHCPKHFHSA-N 0 0 405.523 3.879 50 30 HHEARN CC(C)C(=O)N1CCS[C@]12c1cc(F)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167316 569103026 /nfs/dbraw/zinc/10/30/26/569103026.db2.gz NIOOQMWIVOKPDD-QFIPXVFZSA-N 0 0 409.486 3.628 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000006732459 569103537 /nfs/dbraw/zinc/10/35/37/569103537.db2.gz RLYVWNOPEPJNQX-NRFANRHFSA-N 0 0 420.465 3.724 50 30 HHEARN C=CCN(C(=O)c1nn(C)c(=O)c2ccccc21)c1nc(-c2ccccc2)cs1 ZINC000006788790 569123120 /nfs/dbraw/zinc/12/31/20/569123120.db2.gz MARSORCLMMWFOZ-UHFFFAOYSA-N 0 0 402.479 3.890 50 30 HHEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169677345 569125353 /nfs/dbraw/zinc/12/53/53/569125353.db2.gz UDVQGFCQAZDHTN-CTNGQTDRSA-N 0 0 415.459 3.875 50 30 HHEARN CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809988 569134782 /nfs/dbraw/zinc/13/47/82/569134782.db2.gz SXCFKQJQYLTFTG-KRWDZBQOSA-N 0 0 411.936 3.880 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000006813767 569137277 /nfs/dbraw/zinc/13/72/77/569137277.db2.gz HWJZFTGZUNOXMI-HXUWFJFHSA-N 0 0 405.429 3.691 50 30 HHEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3)cc2)nc1 ZINC000065063376 569167000 /nfs/dbraw/zinc/16/70/00/569167000.db2.gz DTZFCUOTXLHEBQ-UHFFFAOYSA-N 0 0 409.467 3.591 50 30 HHEARN Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(F)cc1 ZINC000006913959 569179787 /nfs/dbraw/zinc/17/97/87/569179787.db2.gz PPXWAKFKSOQONJ-UHFFFAOYSA-N 0 0 401.854 3.877 50 30 HHEARN COc1cc(C#N)ccc1OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000036647555 569217150 /nfs/dbraw/zinc/21/71/50/569217150.db2.gz ZDRBQIWZVUPDAK-UHFFFAOYSA-N 0 0 405.376 3.803 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000007338198 569234072 /nfs/dbraw/zinc/23/40/72/569234072.db2.gz NLVWOUIHNHOUHA-QGZVFWFLSA-N 0 0 402.454 3.767 50 30 HHEARN C[C@@H]1CCc2sc(C(=O)N3CSC[C@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1 ZINC000065562810 569234193 /nfs/dbraw/zinc/23/41/93/569234193.db2.gz OHAVJSSKKNCFTQ-DYVFJYSZSA-N 0 0 411.552 3.898 50 30 HHEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(NS(C)(=O)=O)cc1)O[C@@H](C)C2 ZINC000065538191 569234551 /nfs/dbraw/zinc/23/45/51/569234551.db2.gz ZCZYXDDORYQYGS-RNVIBTMRSA-N 0 0 401.484 3.676 50 30 HHEARN CC1(C)Cc2c(C#N)c(OCc3ccc(Cl)cc3)nc(N3CCOCC3)c2CO1 ZINC000071283449 569251878 /nfs/dbraw/zinc/25/18/78/569251878.db2.gz CHHNFFGBIIZYDA-UHFFFAOYSA-N 0 0 413.905 3.874 50 30 HHEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000013573265 569255997 /nfs/dbraw/zinc/25/59/97/569255997.db2.gz JTFSXGMVBSLNJR-HNNXBMFYSA-N 0 0 418.400 3.829 50 30 HHEARN C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 ZINC000016772388 569262791 /nfs/dbraw/zinc/26/27/91/569262791.db2.gz BHHXTKBCCFTPCY-CYBMUJFWSA-N 0 0 411.552 3.719 50 30 HHEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2C)cc1 ZINC000252591363 569295503 /nfs/dbraw/zinc/29/55/03/569295503.db2.gz BALKQDJKCNJPQX-NVGQKUQCSA-N 0 0 412.467 3.811 50 30 HHEARN CN(C)c1cc(=NN=Cc2ccc(OCc3ccc(F)cc3)cc2)nc(N(C)C)[nH]1 ZINC000252597758 569296578 /nfs/dbraw/zinc/29/65/78/569296578.db2.gz CVDBZILFKLWZBF-UHFFFAOYSA-N 0 0 408.481 3.773 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1 ZINC000007718472 569302053 /nfs/dbraw/zinc/30/20/53/569302053.db2.gz JSYSIHPCWGPBTD-ZPTLURPKSA-N 0 0 414.552 3.527 50 30 HHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2c(C)noc2C)cc1OC ZINC000007734694 569304424 /nfs/dbraw/zinc/30/44/24/569304424.db2.gz KZMBNSIRRFFLPX-GOSISDBHSA-N 0 0 400.475 3.686 50 30 HHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21 ZINC000002222187 569313188 /nfs/dbraw/zinc/31/31/88/569313188.db2.gz AZPAAXYULBUSAM-VUQTYRPGSA-N 0 0 406.221 3.534 50 30 HHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(F)cc3)S2)cc1 ZINC000252634071 569315476 /nfs/dbraw/zinc/31/54/76/569315476.db2.gz WKBYBGLRPPMGEJ-KRWDZBQOSA-N 0 0 401.463 3.815 50 30 HHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(C)(C)C)cc1 ZINC000002284725 569364514 /nfs/dbraw/zinc/36/45/14/569364514.db2.gz GMWREMLDZWWRDI-QGZVFWFLSA-N 0 0 413.477 3.536 50 30 HHEARN Cc1cnc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)s1 ZINC000002372854 569389282 /nfs/dbraw/zinc/38/92/82/569389282.db2.gz BWOLVWFXIGYMEF-UHFFFAOYSA-N 0 0 410.480 3.845 50 30 HHEARN Cc1nn(-c2ccccc2)c(NCCNc2c(C#N)c(C)nn2-c2ccccc2)c1C#N ZINC000008453512 569389888 /nfs/dbraw/zinc/38/98/88/569389888.db2.gz DGQRMABUFDATKQ-UHFFFAOYSA-N 0 0 422.496 3.942 50 30 HHEARN CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009426816 569392675 /nfs/dbraw/zinc/39/26/75/569392675.db2.gz ZKANEWVCNSURHL-UHFFFAOYSA-N 0 0 419.510 3.634 50 30 HHEARN CCCCCN1C(C(=O)c2ccccc2)=C(NC(C)=O)c2ccccc2S1(=O)=O ZINC000002394085 569394144 /nfs/dbraw/zinc/39/41/44/569394144.db2.gz QIXQWLYWBXGDON-UHFFFAOYSA-N 0 0 412.511 3.569 50 30 HHEARN C[C@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002420278 569398012 /nfs/dbraw/zinc/39/80/12/569398012.db2.gz XSRJOWHRMQXDBM-LRDDRELGSA-N 0 0 411.849 3.919 50 30 HHEARN CCn1c(N)c2c(cc(-c3ccc(Cl)cc3Cl)n(CC)c2=O)c(C#N)c1=O ZINC000068754869 569400238 /nfs/dbraw/zinc/40/02/38/569400238.db2.gz OBORTNKQZAGCFB-UHFFFAOYSA-N 0 0 403.269 3.631 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000012465985 569401530 /nfs/dbraw/zinc/40/15/30/569401530.db2.gz NPSRQPRPSGQYQR-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1C ZINC000012893115 569404691 /nfs/dbraw/zinc/40/46/91/569404691.db2.gz MWTHYYFMKGXPMO-UHFFFAOYSA-N 0 0 420.465 3.645 50 30 biogenic HHEARN O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N\OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012960430 569405537 /nfs/dbraw/zinc/40/55/37/569405537.db2.gz MOGOEBIVIPOJAY-UHHPSXQGSA-N 0 0 419.415 3.922 50 30 HHEARN C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013121254 569409456 /nfs/dbraw/zinc/40/94/56/569409456.db2.gz UNSZQCMBKAMFGK-ZDUSSCGKSA-N 0 0 424.555 3.984 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(C)cc1 ZINC000002454329 569409563 /nfs/dbraw/zinc/40/95/63/569409563.db2.gz CKXQDVQBUUSQCA-UHFFFAOYSA-N 0 0 422.510 3.942 50 30 HHEARN Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@H]3CCO[C@@H]3c3ccnn3C)c12 ZINC000328592439 569415452 /nfs/dbraw/zinc/41/54/52/569415452.db2.gz JOPNRNYSTVVXBC-JXFKEZNVSA-N 0 0 403.442 3.767 50 30 HHEARN Cc1cccc(C)c1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1 ZINC000078990364 569422958 /nfs/dbraw/zinc/42/29/58/569422958.db2.gz IMPLLAQBTKPOGK-UHFFFAOYSA-N 0 0 416.447 3.955 50 30 HHEARN CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000019774150 569429643 /nfs/dbraw/zinc/42/96/43/569429643.db2.gz GURONSBEPSPNLT-UHFFFAOYSA-N 0 0 423.538 3.616 50 30 HHEARN Cc1cnc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)s1 ZINC000019852093 569431181 /nfs/dbraw/zinc/43/11/81/569431181.db2.gz VZAJFJCEQOWREH-UHFFFAOYSA-N 0 0 412.525 3.631 50 30 HHEARN COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000038654314 571052853 /nfs/dbraw/zinc/05/28/53/571052853.db2.gz OXPNDLMYFADNLF-UHFFFAOYSA-N 0 0 400.482 3.648 50 30 HHEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2CCCN2CCCC2=O)c1 ZINC000067258563 571057569 /nfs/dbraw/zinc/05/75/69/571057569.db2.gz LHCUEAWQCIKGBR-UHFFFAOYSA-N 0 0 418.522 3.573 50 30 HHEARN C=CCn1c(SCc2nnnn2-c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000008768755 571116375 /nfs/dbraw/zinc/11/63/75/571116375.db2.gz OWURCJFWTSOPPH-UHFFFAOYSA-N 0 0 410.528 3.529 50 30 HHEARN COC(=O)C(C(=O)CSc1nnc(-c2ccc(C)cc2)o1)=C1Nc2ccccc2N1 ZINC000008825276 571121951 /nfs/dbraw/zinc/12/19/51/571121951.db2.gz QXHWQKLUUGHPMK-UHFFFAOYSA-N 0 0 422.466 3.628 50 30 HHEARN COc1ccc(Br)cc1/C=N/n1cnc2sc3c(c2c1=O)CCCC3 ZINC000008826771 571122249 /nfs/dbraw/zinc/12/22/49/571122249.db2.gz UVUWMDBGAQALCX-ZVBGSRNCSA-N 0 0 418.316 3.990 50 30 HHEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ncc(-c3cccc(Cl)c3)o2)C1=O ZINC000040060187 571146899 /nfs/dbraw/zinc/14/68/99/571146899.db2.gz TWMDKHOULHWYGJ-NRFANRHFSA-N 0 0 406.829 3.834 50 30 HHEARN COc1cc([C@@H](C)NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc(OC)c1OC ZINC000040111827 571169815 /nfs/dbraw/zinc/16/98/15/571169815.db2.gz UKSJZKLJXLERLC-CYBMUJFWSA-N 0 0 409.442 3.767 50 30 HHEARN Cc1cccc(Nc2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)s2)c1C ZINC000040114183 571171773 /nfs/dbraw/zinc/17/17/73/571171773.db2.gz PVHQDPQIJMQOJG-UHFFFAOYSA-N 0 0 409.500 3.811 50 30 HHEARN Cc1ccc(-c2csc(NC(=O)Cc3c(C)[nH]c4c(C#N)cnn4c3=O)n2)c(C)c1 ZINC000040114862 571172500 /nfs/dbraw/zinc/17/25/00/571172500.db2.gz ZENBXUFJCXONAQ-UHFFFAOYSA-N 0 0 418.482 3.537 50 30 HHEARN CC(C)N(C[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1)C(=O)OC(C)(C)C ZINC000040152920 571200627 /nfs/dbraw/zinc/20/06/27/571200627.db2.gz FSYYMECMLZHPPO-SFHVURJKSA-N 0 0 421.563 3.604 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)CCc3ccccn3)c(=O)oc2c1 ZINC000008993300 571207924 /nfs/dbraw/zinc/20/79/24/571207924.db2.gz GTJKJBGXZQKIHE-UHFFFAOYSA-N 0 0 406.482 3.695 50 30 HHEARN N#CC1(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCCCC1 ZINC000009112103 571223165 /nfs/dbraw/zinc/22/31/65/571223165.db2.gz VDEFKQPPSWFVNW-UHFFFAOYSA-N 0 0 417.844 3.836 50 30 HHEARN C[C@H](NC(=O)Nc1cccc(OCCCC#N)c1)c1ccccc1NS(C)(=O)=O ZINC000069380769 571225091 /nfs/dbraw/zinc/22/50/91/571225091.db2.gz ITHKOSASHHXCNL-HNNXBMFYSA-N 0 0 416.503 3.623 50 30 HHEARN CSc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1C(=O)C[C@H](c3ccccc3O)CC1=N2 ZINC000009449669 571259938 /nfs/dbraw/zinc/25/99/38/571259938.db2.gz ZKCQLHKENOVCJO-XCLFUZPHSA-N 0 0 420.494 3.827 50 30 HHEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000009496138 571263132 /nfs/dbraw/zinc/26/31/32/571263132.db2.gz HYNXFCSVNCHGGG-INIZCTEOSA-N 0 0 422.407 3.972 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 ZINC000009512286 571264236 /nfs/dbraw/zinc/26/42/36/571264236.db2.gz GBKXTLVHINBAKH-UHFFFAOYSA-N 0 0 420.454 3.655 50 30 HHEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1occc1C ZINC000009515380 571264923 /nfs/dbraw/zinc/26/49/23/571264923.db2.gz VMXFSJGCKITJAA-UHFFFAOYSA-N 0 0 414.487 3.739 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000009662512 571277711 /nfs/dbraw/zinc/27/77/11/571277711.db2.gz DHDNNWFNPYQLAI-QFIPXVFZSA-N 0 0 424.501 3.671 50 30 HHEARN CCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CC)n2c(C)nnc2S1 ZINC000009712826 571281322 /nfs/dbraw/zinc/28/13/22/571281322.db2.gz WVSKWFOEPVVHRM-UHFFFAOYSA-N 0 0 421.320 3.677 50 30 HHEARN COc1cc(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)ccc1OC(F)F ZINC000010441595 571302927 /nfs/dbraw/zinc/30/29/27/571302927.db2.gz SHHNFPPZZOZBOX-UHFFFAOYSA-N 0 0 401.369 3.790 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3)C2)cc1OC ZINC000017029289 571314180 /nfs/dbraw/zinc/31/41/80/571314180.db2.gz KNVRRPMBPGDYSC-ZHRRBRCNSA-N 0 0 402.454 3.711 50 30 HHEARN C=CCNC(=O)NC(=O)COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000007736292 961305553 /nfs/dbraw/zinc/30/55/53/961305553.db2.gz NMFKGRLWGMDSPE-LDADJPATSA-N 0 0 416.836 3.575 50 30 HHEARN COc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc(Br)c1O ZINC000011334618 962061069 /nfs/dbraw/zinc/06/10/69/962061069.db2.gz DPUGWJRVILNQJK-AATRIKPKSA-N 0 0 418.287 3.896 50 30 HHEARN CC#CC(=O)NCc1nc(-c2ccccc2NC(=O)CCOc2ccccc2)oc1C ZINC000012200379 962252291 /nfs/dbraw/zinc/25/22/91/962252291.db2.gz XXMYJQQRKLIGDS-UHFFFAOYSA-N 0 0 417.465 3.697 50 30 HHEARN CC(C)(O)C#Cc1ccc(CN2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)s1 ZINC000012714559 962317273 /nfs/dbraw/zinc/31/72/73/962317273.db2.gz RGMZQOFXXUQOCW-QFIPXVFZSA-N 0 0 424.566 3.546 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1cc2ccccc2o1 ZINC000013041799 962362456 /nfs/dbraw/zinc/36/24/56/962362456.db2.gz CCERUIOKKNULAJ-UHFFFAOYSA-N 0 0 411.483 3.936 50 30 HHEARN Cn1ncc(C#N)c1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000014202023 962442185 /nfs/dbraw/zinc/44/21/85/962442185.db2.gz ABZRQFLLHXGQJG-FMIVXFBMSA-N 0 0 412.428 3.935 50 30 HHEARN Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)C#Cc2ccccc2)C1 ZINC000014991911 962618734 /nfs/dbraw/zinc/61/87/34/962618734.db2.gz SIVBDZTXSKGNCA-LEWJYISDSA-N 0 0 421.566 3.814 50 30 HHEARN C=CCSc1nnc([C@@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1C ZINC000020109457 963384207 /nfs/dbraw/zinc/38/42/07/963384207.db2.gz XXICHSMVIDDYPE-CYBMUJFWSA-N 0 0 406.939 3.855 50 30 HHEARN Cc1c(=O)n(-c2ccccc2)n(C)c1C=NNC(=S)Nc1cccc(Cl)c1C ZINC000038587945 966484516 /nfs/dbraw/zinc/48/45/16/966484516.db2.gz QPASWBJDFARNHB-UHFFFAOYSA-N 0 0 413.934 3.767 50 30 HHEARN Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1 ZINC000096446569 969044207 /nfs/dbraw/zinc/04/42/07/969044207.db2.gz WZPBEBSMGAVEQG-CPEHUTGBSA-N 0 0 420.509 3.537 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1n[nH]c(C=Cc2ccc(C)o2)n1 ZINC000096941499 969058835 /nfs/dbraw/zinc/05/88/35/969058835.db2.gz SJRCNGJNUQYDIN-SREVYHEPSA-N 0 0 415.500 3.861 50 30 HHEARN Cc1cccc(-n2nnnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000098053346 969186216 /nfs/dbraw/zinc/18/62/16/969186216.db2.gz DQHLLVGKVSJFHS-MOSHPQCFSA-N 0 0 405.527 3.943 50 30 HHEARN CCCNS(=O)(=O)c1ccc(C=CC(=O)[C@@H](C#N)c2nc(C(C)C)cs2)cc1 ZINC000098056675 969187245 /nfs/dbraw/zinc/18/72/45/969187245.db2.gz KHYJLKWFZMACEN-CGQZWFTASA-N 0 0 417.556 3.844 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000103101250 969199472 /nfs/dbraw/zinc/19/94/72/969199472.db2.gz IISMJUKIPZWRAP-JNMMGWMQSA-N 0 0 405.450 3.852 50 30 HHEARN CC(=NOCC(=O)OCC(=O)c1cccc2ccccc21)c1ccc2c(c1)OCO2 ZINC000254375946 970570915 /nfs/dbraw/zinc/57/09/15/970570915.db2.gz LVBOMEWHIKNJLJ-UHFFFAOYSA-N 0 0 405.406 3.735 50 30 HHEARN Cc1cccc(N=C2S[C@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1 ZINC000254764130 970579373 /nfs/dbraw/zinc/57/93/73/970579373.db2.gz SKAGANWJNFOKFW-OAHLLOKOSA-N 0 0 402.541 3.805 50 30 HHEARN COc1cc(CN=Nc2ncnc3sc(C)c(C)c32)cc(OC)c1OC(C)=O ZINC000254795515 970580123 /nfs/dbraw/zinc/58/01/23/970580123.db2.gz PGHDGRLYBQSJGX-UHFFFAOYSA-N 0 0 400.460 3.697 50 30 HHEARN CCN(CC)c1ccc(C=Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(O)c1 ZINC000254817484 970580290 /nfs/dbraw/zinc/58/02/90/970580290.db2.gz XEQCOAHVRTWJHH-UHFFFAOYSA-N 0 0 401.532 3.774 50 30 HHEARN C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC ZINC000032091951 518318928 /nfs/dbraw/zinc/31/89/28/518318928.db2.gz JIIXLEDQKJJVDU-AWEZNQCLSA-N 0 0 423.860 3.768 50 30 HHEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccoc2)n1-c1ccc(OC)cc1 ZINC000012217576 518652690 /nfs/dbraw/zinc/65/26/90/518652690.db2.gz OCNVVYOOWVJOFO-UHFFFAOYSA-N 0 0 418.906 3.686 50 30 HHEARN C=CCN(C(=O)Cc1nc2nc(C)cc(C)n2n1)c1nc(-c2ccccc2)cs1 ZINC000040129348 518735919 /nfs/dbraw/zinc/73/59/19/518735919.db2.gz HXWPYPFWLMXFBU-UHFFFAOYSA-N 0 0 404.499 3.626 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccnc3)c(OC)c2)SC1=S ZINC000016035597 518826948 /nfs/dbraw/zinc/82/69/48/518826948.db2.gz LTPPKEIHGBUJSE-BOPFTXTBSA-N 0 0 412.492 3.697 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)c(C)c2)CC1=O ZINC000033320901 518872589 /nfs/dbraw/zinc/87/25/89/518872589.db2.gz XRYJUVBFGFECFD-WOJBJXKFSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc2OCC(C)(C)C1=O ZINC000008958792 518876138 /nfs/dbraw/zinc/87/61/38/518876138.db2.gz LLGHTTYIUQZGLM-UHFFFAOYSA-N 0 0 424.497 3.823 50 30 HHEARN C=CCNc1nnc(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)s1 ZINC000032854378 518968287 /nfs/dbraw/zinc/96/82/87/518968287.db2.gz CJZGAHXKDWOVIL-UHFFFAOYSA-N 0 0 406.928 3.593 50 30 HHEARN C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1OC ZINC000027022108 519018594 /nfs/dbraw/zinc/01/85/94/519018594.db2.gz GOSNOJYUTSLHIS-DNISPXHZSA-N 0 0 423.519 3.504 50 30 HHEARN C=CCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)cc1OC ZINC000008345501 519028217 /nfs/dbraw/zinc/02/82/17/519028217.db2.gz SCGXNXRBAMYLNU-UHFFFAOYSA-N 0 0 408.454 3.672 50 30 HHEARN C=CCn1c(C(=O)NCCC2=CCCCC2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031362 519165268 /nfs/dbraw/zinc/16/52/68/519165268.db2.gz CCGKLOCOUNCVJG-UHFFFAOYSA-N 0 0 415.559 3.698 50 30 HHEARN C=CCn1c(C)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)OC ZINC000024993065 519173305 /nfs/dbraw/zinc/17/33/05/519173305.db2.gz DKVKPDUVHPXQRV-UHFFFAOYSA-N 0 0 415.302 3.597 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCC[C@@H](C)C2)nc2cc(Cl)ccc2c1=O ZINC000032911044 519250675 /nfs/dbraw/zinc/25/06/75/519250675.db2.gz WTKYIMCOOSRVLF-KGLIPLIRSA-N 0 0 405.951 3.975 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCC[C@H](C)C2)nc2cc(Cl)ccc2c1=O ZINC000032911045 519250908 /nfs/dbraw/zinc/25/09/08/519250908.db2.gz WTKYIMCOOSRVLF-KBPBESRZSA-N 0 0 405.951 3.975 50 30 HHEARN CCCCCCCOc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1 ZINC000029748098 520062385 /nfs/dbraw/zinc/06/23/85/520062385.db2.gz MXRODFZEQZGCQA-SDNWHVSQSA-N 0 0 401.463 3.512 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000020561169 520210802 /nfs/dbraw/zinc/21/08/02/520210802.db2.gz CNGYIJUOEZJSSY-BOUXLOLZSA-N 0 0 411.498 3.561 50 30 HHEARN CCNc1ncc(-c2cc(C(=O)N3CCC[C@H](C#N)C3)c3ccc(F)cc3n2)cn1 ZINC000063834122 520361356 /nfs/dbraw/zinc/36/13/56/520361356.db2.gz COHSWLZURIEMSN-CQSZACIVSA-N 0 0 404.449 3.638 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC ZINC000027533268 520532279 /nfs/dbraw/zinc/53/22/79/520532279.db2.gz KOKCRNQENBQNSA-KKSFZXQISA-N 0 0 419.477 3.943 50 30 HHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000027532706 520813132 /nfs/dbraw/zinc/81/31/32/520813132.db2.gz HLLSKQLZAZEYAX-FQEVSTJZSA-N 0 0 404.426 3.596 50 30 HHEARN CCOc1ccc(C(=O)/C=C\c2cnn(-c3ccccc3)c2)cc1CN1CCOCC1 ZINC000096891484 520872466 /nfs/dbraw/zinc/87/24/66/520872466.db2.gz BLYVCPBGEAXKRV-NTMALXAHSA-N 0 0 417.509 3.999 50 30 HHEARN COc1c2c(cc3c1C(C(=O)c1c(C)n(C)c4ccccc41)=CN(C)CC3)OCO2 ZINC000049543186 521886757 /nfs/dbraw/zinc/88/67/57/521886757.db2.gz QNNSBNLPXYSVFV-UHFFFAOYSA-N 0 0 404.466 3.936 50 30 biogenic HHEARN COc1cc(/C=C\C(=O)OCc2cc(Cl)cc3c2OCOC3)ccc1OCC#N ZINC000035681480 521980966 /nfs/dbraw/zinc/98/09/66/521980966.db2.gz QZTCSIKEBMYNDA-HYXAFXHYSA-N 0 0 415.829 3.874 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036257215 522897849 /nfs/dbraw/zinc/89/78/49/522897849.db2.gz AAVVIQDPCKUMKK-LICLKQGHSA-N 0 0 411.435 3.577 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 ZINC000040134731 523786626 /nfs/dbraw/zinc/78/66/26/523786626.db2.gz RKZXSJVRUZVFFT-OQKWZONESA-N 0 0 409.870 3.544 50 30 HHEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1 ZINC000102663781 523810527 /nfs/dbraw/zinc/81/05/27/523810527.db2.gz YRRVLPJRIFFFJA-INIZCTEOSA-N 0 0 419.412 3.575 50 30 HHEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2ccnn2CC)s1 ZINC000020607206 523876458 /nfs/dbraw/zinc/87/64/58/523876458.db2.gz RBTRODDGWZBFRW-CQSZACIVSA-N 0 0 422.436 3.833 50 30 HHEARN COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4/N=C/c2ccc(O)c(OC)c2)cc1 ZINC000031820293 523883753 /nfs/dbraw/zinc/88/37/53/523883753.db2.gz JKPSRCNTUQJKNM-RPPGKUMJSA-N 0 0 421.541 3.553 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102877968 524168639 /nfs/dbraw/zinc/16/86/39/524168639.db2.gz FNWHTGOMFKCFPI-MRJHHRETSA-N 0 0 400.434 3.712 50 30 HHEARN COc1ccccc1N1CCN(/C(=N\c2ccccc2)NC(=O)c2ccccc2)CC1 ZINC000032946343 524541529 /nfs/dbraw/zinc/54/15/29/524541529.db2.gz BQDAEKCNCHWNDL-UHFFFAOYSA-N 0 0 414.509 3.935 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000025407901 524896115 /nfs/dbraw/zinc/89/61/15/524896115.db2.gz LRVBLVSNZRFNPG-UHFFFAOYSA-N 0 0 410.949 3.713 50 30 HHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccco3)ccc2O1 ZINC000017720211 524976683 /nfs/dbraw/zinc/97/66/83/524976683.db2.gz CUUFOTMEBFJSFD-QKKBWIMNSA-N 0 0 416.433 3.777 50 30 HHEARN Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(-n2cnnc2)c1 ZINC000032646676 525398636 /nfs/dbraw/zinc/39/86/36/525398636.db2.gz SEGVETONNXZUBG-AWEZNQCLSA-N 0 0 407.499 3.651 50 30 HHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4cccs4)CC(=O)C32)cc1O ZINC000020738725 525429868 /nfs/dbraw/zinc/42/98/68/525429868.db2.gz DEBBXMOXKCVJNZ-BBATYDOGSA-N 0 0 410.455 3.825 50 30 HHEARN Cc1c(C)n(-c2cc(C)ccn2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009304306 525677359 /nfs/dbraw/zinc/67/73/59/525677359.db2.gz HDLOKQUYYLSWRG-RPPGKUMJSA-N 0 0 411.469 3.939 50 30 HHEARN COc1cccc(/C=C2\CN(C)C/C(=C/c3cccc(OC)c3OC)C2=O)c1OC ZINC000012377624 525765256 /nfs/dbraw/zinc/76/52/56/525765256.db2.gz GOTYVKVDEGBWAX-MGYAYREDSA-N 0 0 409.482 3.703 50 30 HHEARN CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)cc1 ZINC000012611951 525973148 /nfs/dbraw/zinc/97/31/48/525973148.db2.gz RSRBNFAJZZWTRU-QGZVFWFLSA-N 0 0 411.523 3.859 50 30 HHEARN Cc1ccc(C(=O)NCC(=O)[C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000041550401 526154995 /nfs/dbraw/zinc/15/49/95/526154995.db2.gz SMIIKOZVSPTDTK-SNVBAGLBSA-N 0 0 401.797 3.730 50 30 HHEARN Cc1csc(SCC(=O)Nc2c(C#N)c3c(n2C[C@H]2CCCO2)CCCC3)n1 ZINC000033144199 526397413 /nfs/dbraw/zinc/39/74/13/526397413.db2.gz DZHDAEFECLLWBQ-CQSZACIVSA-N 0 0 416.572 3.913 50 30 HHEARN O=C(c1cccnc1OCC(F)(F)F)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000170629864 526822917 /nfs/dbraw/zinc/82/29/17/526822917.db2.gz LJDPUSLVPIIWSO-UHFFFAOYSA-N 0 0 410.236 3.980 50 30 HHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3cccc(O)c3)C12 ZINC000018198702 526968504 /nfs/dbraw/zinc/96/85/04/526968504.db2.gz CILYSAVNBHKWQH-LJQANCHMSA-N 0 0 405.483 3.693 50 30 HHEARN O=C1Nc2ccc(I)cc2C1=NNc1cccc2cccnc21 ZINC000100497241 527088528 /nfs/dbraw/zinc/08/85/28/527088528.db2.gz BKYVUNJVVPONMC-UHFFFAOYSA-N 0 0 414.206 3.608 50 30 HHEARN Cc1nc2c(cnn2C(C)C)cc1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1 ZINC000023496747 527101379 /nfs/dbraw/zinc/10/13/79/527101379.db2.gz HWJRNISMWNRMNL-KRWDZBQOSA-N 0 0 419.485 3.813 50 30 HHEARN NC1=C(c2nc(-c3ccc(F)c(F)c3)cs2)C(=O)CN1CCOc1ccccc1 ZINC000034769829 527136093 /nfs/dbraw/zinc/13/60/93/527136093.db2.gz BGEKOJADCUISPT-UHFFFAOYSA-N 0 0 413.449 3.679 50 30 HHEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccco1 ZINC000020575855 527138941 /nfs/dbraw/zinc/13/89/41/527138941.db2.gz QCQQJEBQBPIZOW-BOPFTXTBSA-N 0 0 418.471 3.644 50 30 HHEARN COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1 ZINC000002434644 536703838 /nfs/dbraw/zinc/70/38/38/536703838.db2.gz OTYZGNHQYIMISO-UHFFFAOYSA-N 0 0 420.469 3.566 50 30 HHEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1O ZINC000000705687 557063698 /nfs/dbraw/zinc/06/36/98/557063698.db2.gz CYSVKADGRQBJKW-UHFFFAOYSA-N 0 0 420.202 3.858 50 30 HHEARN CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1 ZINC000000839611 557097103 /nfs/dbraw/zinc/09/71/03/557097103.db2.gz HTMSUQRNSGJJOT-UHFFFAOYSA-N 0 0 419.506 3.971 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000000853904 557101884 /nfs/dbraw/zinc/10/18/84/557101884.db2.gz OAQKPGQFEZQLPO-FQEVSTJZSA-N 0 0 407.466 3.878 50 30 HHEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCC(=O)OC ZINC000001146384 557208140 /nfs/dbraw/zinc/20/81/40/557208140.db2.gz BWIMRVYOVQZLMP-UHFFFAOYSA-N 0 0 400.814 3.753 50 30 HHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001185848 557233830 /nfs/dbraw/zinc/23/38/30/557233830.db2.gz HUGRMIXOGJMWDV-HXUWFJFHSA-N 0 0 404.426 3.596 50 30 HHEARN CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001217082 557246303 /nfs/dbraw/zinc/24/63/03/557246303.db2.gz CYTLLQPTGZFZAQ-VCHYOVAHSA-N 0 0 417.712 3.814 50 30 HHEARN COc1ccc(Cc2nc3ccccc3c(=O)n2/N=C/c2cccs2)cc1OC ZINC000001221280 557248478 /nfs/dbraw/zinc/24/84/78/557248478.db2.gz WAGDKUJJPYPTQD-OEAKJJBVSA-N 0 0 405.479 3.948 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)ccc1OC(C)=O ZINC000001246668 557251041 /nfs/dbraw/zinc/25/10/41/557251041.db2.gz IUEBNERUTPMUKR-KEBDBYFISA-N 0 0 402.863 3.703 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000001445197 557265982 /nfs/dbraw/zinc/26/59/82/557265982.db2.gz RHWOETSLUPYWLP-DDLUMYACSA-N 0 0 422.576 3.898 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002055412 557302445 /nfs/dbraw/zinc/30/24/45/557302445.db2.gz CQDIWAPRONQFCI-HXUWFJFHSA-N 0 0 415.486 3.634 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)cc1OC ZINC000002380002 557342295 /nfs/dbraw/zinc/34/22/95/557342295.db2.gz UXTKCRNKPNALDW-VXLYETTFSA-N 0 0 419.304 3.896 50 30 HHEARN CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc1OCC ZINC000002756430 557380455 /nfs/dbraw/zinc/38/04/55/557380455.db2.gz PGVRLMHMMIDUKS-RCCKNPSSSA-N 0 0 406.504 3.585 50 30 HHEARN N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000002840365 557400595 /nfs/dbraw/zinc/40/05/95/557400595.db2.gz HDICVUDXTLRINE-SFHVURJKSA-N 0 0 419.300 3.622 50 30 HHEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)c1 ZINC000003237909 557462165 /nfs/dbraw/zinc/46/21/65/557462165.db2.gz INNHQERXZBQDAL-XYHOIZSOSA-N 0 0 400.891 3.599 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)cc1OC ZINC000004435842 557555129 /nfs/dbraw/zinc/55/51/29/557555129.db2.gz AKJYLAOIZQAJAQ-KSFYIVLOSA-N 0 0 402.454 3.711 50 30 HHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F ZINC000004681895 557580814 /nfs/dbraw/zinc/58/08/14/557580814.db2.gz MUNZFYRGLDTGGK-GOTYSUTNSA-N 0 0 413.474 3.981 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(C)cc1 ZINC000004766218 557596219 /nfs/dbraw/zinc/59/62/19/557596219.db2.gz UIAZTPBQJGAPJM-HEFCMCLBSA-N 0 0 411.498 3.560 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1C ZINC000004765111 557596229 /nfs/dbraw/zinc/59/62/29/557596229.db2.gz BDVMCORHCJYCBE-HEFCMCLBSA-N 0 0 411.498 3.560 50 30 HHEARN CCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987382 557621413 /nfs/dbraw/zinc/62/14/13/557621413.db2.gz AOVIDPDUXIGEFK-FUHWJXTLSA-N 0 0 405.450 3.818 50 30 HHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC ZINC000004987502 557621681 /nfs/dbraw/zinc/62/16/81/557621681.db2.gz CEOIAMAPUQKKOV-NVXWUHKLSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc(C=NNc2nc3ccccc3s2)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000005022723 557626819 /nfs/dbraw/zinc/62/68/19/557626819.db2.gz GUCVUFWFYXXVDY-AWQFTUOYSA-N 0 0 408.443 3.904 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005118804 557637160 /nfs/dbraw/zinc/63/71/60/557637160.db2.gz MJOVEURWIBTKJL-IBGZPJMESA-N 0 0 410.426 3.518 50 30 HHEARN COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1 ZINC000005349172 557646247 /nfs/dbraw/zinc/64/62/47/557646247.db2.gz RBCDZFYHNHKKLP-LJQANCHMSA-N 0 0 414.421 3.924 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1 ZINC000006785936 557720992 /nfs/dbraw/zinc/72/09/92/557720992.db2.gz OXESYAPAOSSIMJ-GOSISDBHSA-N 0 0 401.846 3.660 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2F)cc1OC ZINC000006820389 557725260 /nfs/dbraw/zinc/72/52/60/557725260.db2.gz TXMIIZUCGQWFAG-DZGCQCFKSA-N 0 0 413.420 3.986 50 30 HHEARN Cc1oc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)c(C#N)c1C ZINC000010581777 557736314 /nfs/dbraw/zinc/73/63/14/557736314.db2.gz UAJGAKFCTPHRED-UHFFFAOYSA-N 0 0 400.390 3.775 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000002699580 557741665 /nfs/dbraw/zinc/74/16/65/557741665.db2.gz KZZRHXKKXFBCII-WGGXDPCSSA-N 0 0 408.501 3.734 50 30 aggregator HHEARN COc1ccc(-c2n[nH]cc2C=C2SC(=Nc3ccc4c(c3)OCO4)NC2=O)cc1 ZINC000009970989 557852911 /nfs/dbraw/zinc/85/29/11/557852911.db2.gz CXGUYKMUWREIGL-LSCVHKIXSA-N 0 0 420.450 3.706 50 30 HHEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCCOC ZINC000004328618 558260562 /nfs/dbraw/zinc/26/05/62/558260562.db2.gz YNKXIWSRADWZGE-GOSISDBHSA-N 0 0 411.550 3.796 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000020028985 558323374 /nfs/dbraw/zinc/32/33/74/558323374.db2.gz NQIWCJXUGFQTPM-LIXBPZJASA-N 0 0 417.889 3.516 50 30 HHEARN CC(N=Nc1ncc(Br)cn1)c1ccc(I)cc1 ZINC000012343327 558386303 /nfs/dbraw/zinc/38/63/03/558386303.db2.gz FXIKOLSHKFKHQB-CAOOACKPSA-N 0 0 417.048 3.680 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(O)c1 ZINC000012467237 558420733 /nfs/dbraw/zinc/42/07/33/558420733.db2.gz OGRLJLSYBVESHM-VTOVKPRRSA-N 0 0 408.454 3.632 50 30 HHEARN C=CCN1C2=C(C(=O)N(C3CC3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000004346870 558427853 /nfs/dbraw/zinc/42/78/53/558427853.db2.gz DEORIISCJSGVQD-HSZRJFAPSA-N 0 0 415.493 3.777 50 30 HHEARN O=C1Nc2ccccc2/C1=N/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000012572362 558429442 /nfs/dbraw/zinc/42/94/42/558429442.db2.gz ZKSQZOAEBCXZLE-UHFFFAOYSA-N 0 0 403.463 3.511 50 30 HHEARN Cc1nc(-c2cccc(C)c2)sc1CCNC(=O)C(=O)Nc1ccccc1C#N ZINC000004392867 558485642 /nfs/dbraw/zinc/48/56/42/558485642.db2.gz YHVITRONKIXUGL-UHFFFAOYSA-N 0 0 404.495 3.596 50 30 HHEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@H]1CCCN21 ZINC000013015611 558504013 /nfs/dbraw/zinc/50/40/13/558504013.db2.gz LXPQBBJQZGVRJT-PXDATVDWSA-N 0 0 422.492 3.816 50 30 HHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccco3)ccc2O1 ZINC000013067927 558510679 /nfs/dbraw/zinc/51/06/79/558510679.db2.gz CUUFOTMEBFJSFD-LHSJRXKWSA-N 0 0 416.433 3.777 50 30 HHEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1cccc(Cl)c1 ZINC000004422742 558533981 /nfs/dbraw/zinc/53/39/81/558533981.db2.gz TVTOWUBOLMCZGH-SSDVNMTOSA-N 0 0 413.865 3.550 50 30 HHEARN Cc1nnc(=O)[nH]c1NN=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000004422796 558533998 /nfs/dbraw/zinc/53/39/98/558533998.db2.gz YGFAFLFPJXGZFC-ZVBGSRNCSA-N 0 0 404.257 3.805 50 30 HHEARN COc1ccc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC ZINC000013724365 558583715 /nfs/dbraw/zinc/58/37/15/558583715.db2.gz QJZNNMLLZBOJIZ-UHFFFAOYSA-N 0 0 421.522 3.582 50 30 HHEARN N=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000013957818 558607991 /nfs/dbraw/zinc/60/79/91/558607991.db2.gz GLXPZNYYEJUYKW-UHFFFAOYSA-N 0 0 418.620 3.798 50 30 HHEARN C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1C ZINC000003052104 558651530 /nfs/dbraw/zinc/65/15/30/558651530.db2.gz PQVZXZRONQEGNL-UHFFFAOYSA-N 0 0 405.310 3.724 50 30 HHEARN C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 ZINC000072268210 558672111 /nfs/dbraw/zinc/67/21/11/558672111.db2.gz TUEIOLHUQXQLOF-PGRDOPGGSA-N 0 0 405.498 3.824 50 30 HHEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccco2)c1 ZINC000015938757 558763067 /nfs/dbraw/zinc/76/30/67/558763067.db2.gz JULHFXBDIWXLQY-LPYMAVHISA-N 0 0 417.874 3.888 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccs2)cc1 ZINC000016735127 558802523 /nfs/dbraw/zinc/80/25/23/558802523.db2.gz SZJXRMJFVPQGFR-LJQANCHMSA-N 0 0 413.495 3.928 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000017092982 558821416 /nfs/dbraw/zinc/82/14/16/558821416.db2.gz SKEOOAINIBETOE-RDTXWAMCSA-N 0 0 422.437 3.616 50 30 HHEARN Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@]3(C#N)CCSC3)cc12 ZINC000071957008 558847384 /nfs/dbraw/zinc/84/73/84/558847384.db2.gz SNMVPYNRDIWXGR-IBGZPJMESA-N 0 0 400.504 3.723 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1F ZINC000013727061 558859801 /nfs/dbraw/zinc/85/98/01/558859801.db2.gz VBDNPPSHQPGBRH-IBGZPJMESA-N 0 0 408.385 3.601 50 30 HHEARN CC(C)n1c2cc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccccc1 ZINC000013770981 558866817 /nfs/dbraw/zinc/86/68/17/558866817.db2.gz LNCBGOUUYGFWRL-BMRXOXCKSA-N 0 0 408.461 3.847 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1ccc(Cl)c(Cl)c1 ZINC000033040695 558869937 /nfs/dbraw/zinc/86/99/37/558869937.db2.gz VKXHVAZLAXCBCQ-UHFFFAOYSA-N 0 0 414.296 3.996 50 30 HHEARN CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(-n2cnnc2)c1 ZINC000033087390 558871234 /nfs/dbraw/zinc/87/12/34/558871234.db2.gz FLBMMELAKVYYKD-CQSZACIVSA-N 0 0 421.526 3.905 50 30 HHEARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1 ZINC000019357071 558875695 /nfs/dbraw/zinc/87/56/95/558875695.db2.gz SYCIRNVYSFEJRL-CYBMUJFWSA-N 0 0 409.458 3.951 50 30 HHEARN Cc1cc(C)n(-c2nc(C)cc(N=NCc3cc(Br)ccc3O)n2)n1 ZINC000004676738 558888848 /nfs/dbraw/zinc/88/88/48/558888848.db2.gz SOABHEAPFASJTC-DJKKODMXSA-N 0 0 401.268 3.502 50 30 HHEARN COc1ccc(OC)c([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c1 ZINC000072333063 558891637 /nfs/dbraw/zinc/89/16/37/558891637.db2.gz CFKHAGWKARTTQM-NYHFZMIOSA-N 0 0 402.454 3.711 50 30 HHEARN Cc1ccc(C)c(Nc2nc(N=NCc3ccccc3)nc(N3CCOCC3)n2)c1 ZINC000004718885 558918620 /nfs/dbraw/zinc/91/86/20/558918620.db2.gz QWRDRZPODWVYSI-HZHRSRAPSA-N 0 0 403.490 3.515 50 30 HHEARN N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 ZINC000022997696 558981986 /nfs/dbraw/zinc/98/19/86/558981986.db2.gz LGXLGZKWSBDHCX-UHFFFAOYSA-N 0 0 424.501 3.676 50 30 HHEARN Cc1sc(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c(C#N)c1C ZINC000096981598 558987210 /nfs/dbraw/zinc/98/72/10/558987210.db2.gz STPRPTCYDRVWEN-UHFFFAOYSA-N 0 0 408.980 3.708 50 30 HHEARN C#CCOc1ccccc1CN1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1 ZINC000097032701 559021549 /nfs/dbraw/zinc/02/15/49/559021549.db2.gz GMWUHVJIGHKXOC-IBGZPJMESA-N 0 0 402.498 3.627 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000004736417 559035831 /nfs/dbraw/zinc/03/58/31/559035831.db2.gz YPLIONGOEMCYSE-UHFFFAOYSA-N 0 0 412.446 3.730 50 30 HHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000004814631 559077441 /nfs/dbraw/zinc/07/74/41/559077441.db2.gz NZZUEPCFODIUKP-UHFFFAOYSA-N 0 0 408.483 3.514 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000004814749 559077567 /nfs/dbraw/zinc/07/75/67/559077567.db2.gz NLOQSSPDWDXGBE-AWEZNQCLSA-N 0 0 415.544 3.927 50 30 HHEARN N#CCCN(C(=O)CSc1n[nH]c(Cc2cccs2)n1)c1ccc(F)cc1 ZINC000011601132 559112936 /nfs/dbraw/zinc/11/29/36/559112936.db2.gz OZTSXHZWNIMNST-UHFFFAOYSA-N 0 0 401.492 3.635 50 30 HHEARN COc1ccc(OCC(=O)N=C(Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000004817111 559114458 /nfs/dbraw/zinc/11/44/58/559114458.db2.gz RVGIPYRRHWMNJE-UHFFFAOYSA-N 0 0 405.458 3.588 50 30 HHEARN Cc1cc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)no1 ZINC000097957478 559125170 /nfs/dbraw/zinc/12/51/70/559125170.db2.gz RZQPRKAWBODTON-ZCFIWIBFSA-N 0 0 410.139 3.957 50 30 HHEARN O=c1c(C=[NH+]Cc2cccnc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100405506 559134869 /nfs/dbraw/zinc/13/48/69/559134869.db2.gz ALMNXFVOOZCMLA-AUEPDCJTSA-N 0 0 403.389 3.808 50 30 HHEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973722 559142345 /nfs/dbraw/zinc/14/23/45/559142345.db2.gz VPGVZFBSEYBQER-HATACVMWSA-N 0 0 420.487 3.515 50 30 HHEARN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccco1)C2 ZINC000100129823 559162267 /nfs/dbraw/zinc/16/22/67/559162267.db2.gz LHALXNPAORUJLM-BXUZGUMPSA-N 0 0 418.371 3.774 50 30 HHEARN COc1cc2c(cc1OC)-c1cc(-c3ccc(N(C)C)cc3)c(C#N)c(=N)n1CC2 ZINC000150477775 559166237 /nfs/dbraw/zinc/16/62/37/559166237.db2.gz OQLKPBJCLVRJIV-UHFFFAOYSA-N 0 0 400.482 3.813 50 30 HHEARN O=C1CCCC2=Nc3ncnn3[C@@H](c3cc(Br)ccc3OC(F)F)C12 ZINC000004879251 559196056 /nfs/dbraw/zinc/19/60/56/559196056.db2.gz BBRVQXIIPCNVDF-AWEZNQCLSA-N 0 0 411.206 3.664 50 30 HHEARN CC1(C)CC(=O)C(=CNc2cccnc2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100478830 559207847 /nfs/dbraw/zinc/20/78/47/559207847.db2.gz PIDNQNWRXOZCTB-UHFFFAOYSA-N 0 0 409.486 3.590 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000004943601 559214248 /nfs/dbraw/zinc/21/42/48/559214248.db2.gz JNSJIMLNSDRKKZ-UHFFFAOYSA-N 0 0 407.470 3.820 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccs1)c1cccc([N+](=O)[O-])c1 ZINC000100532113 559220117 /nfs/dbraw/zinc/22/01/17/559220117.db2.gz BXJMQFKWNMDIEH-HVESIFNPSA-N 0 0 410.407 3.871 50 30 HHEARN Cc1c(CCC#N)n2ccccc2c1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000004980074 559222849 /nfs/dbraw/zinc/22/28/49/559222849.db2.gz MODSMQYFJKTMNK-UHFFFAOYSA-N 0 0 421.522 3.719 50 30 HHEARN CC(=NNC(=N)c1nonc1N)c1ccc(OCc2cccc3ccccc32)cc1 ZINC000005022578 559230597 /nfs/dbraw/zinc/23/05/97/559230597.db2.gz GBWZQURWXLKTRC-AFUMVMLFSA-N 0 0 400.442 3.514 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1 ZINC000100631683 559246932 /nfs/dbraw/zinc/24/69/32/559246932.db2.gz RTKSHCVGXUSBJZ-JLTOFOAXSA-N 0 0 421.522 3.901 50 30 HHEARN CCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C ZINC000005129869 559249306 /nfs/dbraw/zinc/24/93/06/559249306.db2.gz CLRWFAVOCCUGRJ-JXMROGBWSA-N 0 0 412.442 3.665 50 30 HHEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccco1 ZINC000248235208 559269122 /nfs/dbraw/zinc/26/91/22/559269122.db2.gz BVOOUEWQWSAGKB-VKDGWMQASA-N 0 0 404.466 3.946 50 30 HHEARN O=C(C=Cc1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21 ZINC000005159627 559270043 /nfs/dbraw/zinc/27/00/43/559270043.db2.gz AZPAAXYULBUSAM-UJXFUWLCSA-N 0 0 406.221 3.534 50 30 HHEARN CCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000000848031 559286449 /nfs/dbraw/zinc/28/64/49/559286449.db2.gz JQNQTGRLOVVQBR-AOMKIAJQSA-N 0 0 411.498 3.775 50 30 biogenic HHEARN CCOC(=O)c1c2c(sc1NC(=O)CO/N=C/c1ccc(OC)cc1)CCCC2 ZINC000005333615 560566770 /nfs/dbraw/zinc/56/67/70/560566770.db2.gz KRUXXAXDKDWSPC-WSDLNYQXSA-N 0 0 416.499 3.801 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000005323280 560568785 /nfs/dbraw/zinc/56/87/85/560568785.db2.gz WKTFTNJUFSZQPZ-QRQCRPRQSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@@H]2c3c4nc(-c5ccco5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005346085 560570231 /nfs/dbraw/zinc/57/02/31/560570231.db2.gz XOYFBRHPISLVOO-SFHVURJKSA-N 0 0 402.410 3.780 50 30 HHEARN COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000003320815 560592303 /nfs/dbraw/zinc/59/23/03/560592303.db2.gz YXSVOHMMYLZVTG-UHFFFAOYSA-N 0 0 414.483 3.701 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973627 560764570 /nfs/dbraw/zinc/76/45/70/560764570.db2.gz WOSRGVMOIXMECH-UKUDRTMLSA-N 0 0 420.462 3.812 50 30 HHEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101667061 560798116 /nfs/dbraw/zinc/79/81/16/560798116.db2.gz LNWJNKQXTRWWGS-GFGLJSBJSA-N 0 0 408.589 3.677 50 30 HHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000102504068 560812775 /nfs/dbraw/zinc/81/27/75/560812775.db2.gz CSJDNABANVFQHY-YDJIHCHBSA-N 0 0 408.429 3.555 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000102508891 560814784 /nfs/dbraw/zinc/81/47/84/560814784.db2.gz FSVDIBJTDFZEGD-NHFXJNLRSA-N 0 0 405.429 3.534 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102523844 560815993 /nfs/dbraw/zinc/81/59/93/560815993.db2.gz SGSHPASFRCHBMG-YDJIHCHBSA-N 0 0 416.389 3.927 50 30 HHEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000102593880 560817559 /nfs/dbraw/zinc/81/75/59/560817559.db2.gz MFIBFXQBWYXXGR-FTFAEBDGSA-N 0 0 412.964 3.522 50 30 HHEARN C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102650447 560818968 /nfs/dbraw/zinc/81/89/68/560818968.db2.gz SFKMNTZSZDIURN-SELCWUDQSA-N 0 0 419.308 3.977 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c1 ZINC000102713370 560823133 /nfs/dbraw/zinc/82/31/33/560823133.db2.gz BQBRFBGLMNDBIX-NHFXJNLRSA-N 0 0 404.397 3.856 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000102803581 560826654 /nfs/dbraw/zinc/82/66/54/560826654.db2.gz OODXWJYUOHHCHO-NHFXJNLRSA-N 0 0 413.445 3.601 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000102805666 560827245 /nfs/dbraw/zinc/82/72/45/560827245.db2.gz KRMKRIWSEOVBPS-LFVOPCPISA-N 0 0 405.841 3.752 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 ZINC000102800308 560828387 /nfs/dbraw/zinc/82/83/87/560828387.db2.gz LAGHPQZEZZSFJT-DPEHCCBOSA-N 0 0 422.300 3.579 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102860529 560831624 /nfs/dbraw/zinc/83/16/24/560831624.db2.gz RXFNNDSPOPYTLD-MRJHHRETSA-N 0 0 402.450 3.968 50 30 HHEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)Nc1ccc(OC)cc1 ZINC000102887418 560832848 /nfs/dbraw/zinc/83/28/48/560832848.db2.gz ZXWNEAPJWJYVEX-UHFFFAOYSA-N 0 0 419.547 3.842 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000102894990 560833181 /nfs/dbraw/zinc/83/31/81/560833181.db2.gz XCLKRSUZPGJWCL-YDJIHCHBSA-N 0 0 421.405 3.574 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102930497 560836075 /nfs/dbraw/zinc/83/60/75/560836075.db2.gz ZOHCMDDPDWAAIO-MRJHHRETSA-N 0 0 419.456 3.843 50 30 HHEARN N#Cc1ccc(CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)cc1 ZINC000024601573 560886129 /nfs/dbraw/zinc/88/61/29/560886129.db2.gz HHFRUUXWHQBGJQ-UHFFFAOYSA-N 0 0 423.517 3.580 50 30 HHEARN COc1ccc(C)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(F)c(F)c1 ZINC000045939834 568421674 /nfs/dbraw/zinc/42/16/74/568421674.db2.gz ZSVNMRYKYMQLSC-UHFFFAOYSA-N 0 0 410.424 3.884 50 30 HHEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046128460 568428985 /nfs/dbraw/zinc/42/89/85/568428985.db2.gz BXUYVEAQXHYDNW-UHFFFAOYSA-N 0 0 402.454 3.559 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)cc1OC ZINC000046128247 568429009 /nfs/dbraw/zinc/42/90/09/568429009.db2.gz PXMXLCXXRNJHOH-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(F)cc2)NCc2cccnc2)cc(OC)c1 ZINC000046128412 568429060 /nfs/dbraw/zinc/42/90/60/568429060.db2.gz YHCKTEBPOFZBCN-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)c1 ZINC000046129723 568429189 /nfs/dbraw/zinc/42/91/89/568429189.db2.gz JFRAQLGPBHEONW-IBGZPJMESA-N 0 0 411.502 3.698 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2)ccc1C ZINC000046130404 568429314 /nfs/dbraw/zinc/42/93/14/568429314.db2.gz XOUNIUSANRTUQN-FQEVSTJZSA-N 0 0 408.502 3.639 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)cc(C)c2)c1 ZINC000046131550 568429440 /nfs/dbraw/zinc/42/94/40/568429440.db2.gz QOYSJMVMFMKJGB-IBGZPJMESA-N 0 0 411.502 3.698 50 30 HHEARN N#CCCN(Cc1ccco1)C(=O)CSc1n[nH]c(C=Cc2ccc(F)cc2)n1 ZINC000014897972 568453416 /nfs/dbraw/zinc/45/34/16/568453416.db2.gz UGFYDHJPJAGPAQ-RMKNXTFCSA-N 0 0 411.462 3.742 50 30 HHEARN CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000000801612 568484755 /nfs/dbraw/zinc/48/47/55/568484755.db2.gz PHHJHYRMEODUAM-HXUWFJFHSA-N 0 0 421.453 3.543 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccccc1O ZINC000002890020 568510911 /nfs/dbraw/zinc/51/09/11/568510911.db2.gz BWBFCURNFBSPBK-UHFFFAOYSA-N 0 0 416.890 3.927 50 30 HHEARN COc1c2c(cc3c1[C@@H](C#CCSc1nc4ccccc4[nH]1)N(C)CC3)OCO2 ZINC000020411613 568605501 /nfs/dbraw/zinc/60/55/01/568605501.db2.gz BMYNTGHTXHBDIE-QGZVFWFLSA-N 0 0 407.495 3.625 50 30 biogenic HHEARN CC[C@]1(c2ccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)cc2)CCC(=O)NC1=O ZINC000225417217 568635998 /nfs/dbraw/zinc/63/59/98/568635998.db2.gz RHKYQHGRNSMFOL-XMMPIXPASA-N 0 0 403.482 3.824 50 30 HHEARN CC[C@@]1(c2ccc(NC(=O)c3ccc(C(C)(C)C#N)cc3)cc2)CCC(=O)NC1=O ZINC000225417256 568636072 /nfs/dbraw/zinc/63/60/72/568636072.db2.gz RHKYQHGRNSMFOL-DEOSSOPVSA-N 0 0 403.482 3.824 50 30 HHEARN CC[C@H](C)NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 ZINC000014049081 568638607 /nfs/dbraw/zinc/63/86/07/568638607.db2.gz MVJCZJIVBSTSTG-ZDUSSCGKSA-N 0 0 406.511 3.541 50 30 HHEARN Cc1nn2cccnc2c1C(=O)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000225488809 568642365 /nfs/dbraw/zinc/64/23/65/568642365.db2.gz JTIIKPDDSJIJJA-UHFFFAOYSA-N 0 0 407.245 3.970 50 30 HHEARN CC1(C)CCCN(C(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)[C@@H]1C#N ZINC000225495045 568643304 /nfs/dbraw/zinc/64/33/04/568643304.db2.gz LENMCEWCHVFNGJ-NHCUHLMSSA-N 0 0 403.482 3.783 50 30 HHEARN Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1 ZINC000095939063 568661244 /nfs/dbraw/zinc/66/12/44/568661244.db2.gz PXKKSUKZOQSVIH-UHFFFAOYSA-N 0 0 416.525 3.618 50 30 HHEARN N#Cc1c2c(sc1NC(=O)Cn1ccnc1[C@@H](O)c1ccccc1)CCCCC2 ZINC000095941609 568662108 /nfs/dbraw/zinc/66/21/08/568662108.db2.gz RKSNLVRPDSWHBK-FQEVSTJZSA-N 0 0 406.511 3.806 50 30 HHEARN N#Cc1c2c(sc1NC(=O)Cn1ccnc1[C@H](O)c1ccccc1)CCCCC2 ZINC000095941610 568662348 /nfs/dbraw/zinc/66/23/48/568662348.db2.gz RKSNLVRPDSWHBK-HXUWFJFHSA-N 0 0 406.511 3.806 50 30 HHEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(NS(C)(=O)=O)cc1)O[C@@H](C)C2 ZINC000096188003 568703273 /nfs/dbraw/zinc/70/32/73/568703273.db2.gz ZCZYXDDORYQYGS-YHAOYDPOSA-N 0 0 401.484 3.676 50 30 HHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000012418306 568718796 /nfs/dbraw/zinc/71/87/96/568718796.db2.gz YWMOJRLIBUDQEB-UHFFFAOYSA-N 0 0 420.444 3.713 50 30 HHEARN C[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4sc5c(c4C#N)CCC5)c(=O)c32)C1 ZINC000000935810 568750956 /nfs/dbraw/zinc/75/09/56/568750956.db2.gz WTJREGJTHBEYHZ-LLVKDONJSA-N 0 0 424.551 3.643 50 30 HHEARN CCCc1c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n1C=CN[C@H](C)CC ZINC000211027050 568756335 /nfs/dbraw/zinc/75/63/35/568756335.db2.gz YRMVALAUZTWPOT-QYMJWVLRSA-N 0 0 405.458 3.936 50 30 HHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1 ZINC000001009963 568762716 /nfs/dbraw/zinc/76/27/16/568762716.db2.gz OLILHTIXUNUAGT-NRFANRHFSA-N 0 0 418.453 3.905 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCC4)C2=O)cc1 ZINC000001009870 568762796 /nfs/dbraw/zinc/76/27/96/568762796.db2.gz HEXSHSFRTUARQJ-IBGZPJMESA-N 0 0 407.495 3.655 50 30 HHEARN Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000022416971 568767651 /nfs/dbraw/zinc/76/76/51/568767651.db2.gz OWALOKNWQPWHHX-GOSISDBHSA-N 0 0 424.551 3.548 50 30 HHEARN CN(CCC#N)C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 ZINC000002616942 568785819 /nfs/dbraw/zinc/78/58/19/568785819.db2.gz NLCCTTDEYHVPEP-UHFFFAOYSA-N 0 0 424.551 3.789 50 30 HHEARN N#Cc1ccc(NC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000028989279 568814466 /nfs/dbraw/zinc/81/44/66/568814466.db2.gz DUWDBSTTZWAMFA-UHFFFAOYSA-N 0 0 404.392 3.807 50 30 HHEARN N#Cc1c(NC(=O)CN2CCN(c3ccccc3F)CC2)sc2c1CCCCC2 ZINC000034867471 568829668 /nfs/dbraw/zinc/82/96/68/568829668.db2.gz SZAFAILHHXYPTP-UHFFFAOYSA-N 0 0 412.534 3.788 50 30 HHEARN CCN(CC)c1ccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005926199 568829740 /nfs/dbraw/zinc/82/97/40/568829740.db2.gz XZPHQZQIZVFVRD-QGZVFWFLSA-N 0 0 410.543 3.903 50 30 HHEARN O=C(N1CCN(c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000003039568 568846352 /nfs/dbraw/zinc/84/63/52/568846352.db2.gz VNBUTCSPPHBDKK-UHFFFAOYSA-N 0 0 408.264 3.803 50 30 HHEARN C=C(C[C@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1 ZINC000003622334 568864406 /nfs/dbraw/zinc/86/44/06/568864406.db2.gz OQLLEFLMHIXYKZ-SFHVURJKSA-N 0 0 413.417 3.543 50 30 HHEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1 ZINC000012591432 568868441 /nfs/dbraw/zinc/86/84/41/568868441.db2.gz LWFINWABYAEZHQ-CALCHBBNSA-N 0 0 412.511 3.582 50 30 HHEARN C=CCn1cc(C(=O)c2cc(F)ccc2OCc2ccc(C#N)cc2)cc(C#N)c1=O ZINC000003324028 568880964 /nfs/dbraw/zinc/88/09/64/568880964.db2.gz JEAZWYUKTZGLNJ-UHFFFAOYSA-N 0 0 413.408 3.727 50 30 HHEARN COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000003348748 568885114 /nfs/dbraw/zinc/88/51/14/568885114.db2.gz CSJSTQGUZVRIQH-MRXNPFEDSA-N 0 0 419.264 3.843 50 30 HHEARN N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)cc1Cl ZINC000003421862 568900043 /nfs/dbraw/zinc/90/00/43/568900043.db2.gz FFWFDEXMBNPFKD-UHFFFAOYSA-N 0 0 408.845 3.785 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O ZINC000003470439 568907856 /nfs/dbraw/zinc/90/78/56/568907856.db2.gz GDJZMGXJOYUQMB-UHFFFAOYSA-N 0 0 416.553 3.623 50 30 HHEARN CC(=O)NCc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)s1 ZINC000012689539 568908071 /nfs/dbraw/zinc/90/80/71/568908071.db2.gz RPTMWTMFGNKZDG-UHFFFAOYSA-N 0 0 418.474 3.963 50 30 HHEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O ZINC000001294022 568912990 /nfs/dbraw/zinc/91/29/90/568912990.db2.gz DYTZQPHGYMUADQ-ZMOGYAJESA-N 0 0 401.422 3.577 50 30 HHEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H](C)C3)nc2c1=O ZINC000072473535 568920599 /nfs/dbraw/zinc/92/05/99/568920599.db2.gz HQQKXWPPQBKLQZ-OAHLLOKOSA-N 0 0 410.905 3.875 50 30 HHEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004082655 568939374 /nfs/dbraw/zinc/93/93/74/568939374.db2.gz DQXQPCJFQLIAJD-WKDBRJKQSA-N 0 0 420.521 3.528 50 30 biogenic HHEARN C=CCOC(=O)COc1ccc2oc(=O)c(-c3cc(OC)ccc3OC)c(C)c2c1 ZINC000004085313 568940202 /nfs/dbraw/zinc/94/02/02/568940202.db2.gz OHBVJQURLJZIST-UHFFFAOYSA-N 0 0 410.422 3.894 50 30 biogenic HHEARN CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000004092728 568942456 /nfs/dbraw/zinc/94/24/56/568942456.db2.gz OBEOSQSLOYDRRT-HXUWFJFHSA-N 0 0 404.422 3.852 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(OC)cc1 ZINC000004816084 568964443 /nfs/dbraw/zinc/96/44/43/568964443.db2.gz MUPYDVUEANJCPJ-UHFFFAOYSA-N 0 0 406.511 3.821 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccc(OC)cc1 ZINC000005477970 568965511 /nfs/dbraw/zinc/96/55/11/568965511.db2.gz WDOYPIGORYTDFT-UHFFFAOYSA-N 0 0 423.542 3.937 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc(C)c(C)c2c1=O ZINC000006111362 568966780 /nfs/dbraw/zinc/96/67/80/568966780.db2.gz ZBECOEASKQWTNF-UHFFFAOYSA-N 0 0 402.497 3.647 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccc(F)c1 ZINC000009095971 568985811 /nfs/dbraw/zinc/98/58/11/568985811.db2.gz ZTJSYCNDRKQPCN-UHFFFAOYSA-N 0 0 408.502 3.947 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000001450380 568986013 /nfs/dbraw/zinc/98/60/13/568986013.db2.gz WFXJSJUBBOKHCB-IBGZPJMESA-N 0 0 422.872 3.600 50 30 HHEARN COC(=O)c1ccc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1 ZINC000006052573 568988319 /nfs/dbraw/zinc/98/83/19/568988319.db2.gz PVVYUTPYPHRHPN-QGZVFWFLSA-N 0 0 400.887 3.802 50 30 HHEARN CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000011662590 568992285 /nfs/dbraw/zinc/99/22/85/568992285.db2.gz ABCOXXPLVFUQQQ-UHFFFAOYSA-N 0 0 405.494 3.679 50 30 HHEARN Cc1c([C@@H](C)NC(=O)c2ccc(C#CC(C)(C)O)cc2)cnn1-c1cccc(F)c1 ZINC000012836731 568997163 /nfs/dbraw/zinc/99/71/63/568997163.db2.gz IEFGEPYTMYAZEK-MRXNPFEDSA-N 0 0 405.473 3.933 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nc2sc(CC)cc2c1=O ZINC000013141086 568998501 /nfs/dbraw/zinc/99/85/01/568998501.db2.gz JNOSPYSDTBKBAC-UHFFFAOYSA-N 0 0 420.947 3.986 50 30 HHEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cc(Cl)ccc2Cl)C1=O ZINC000008394372 568998880 /nfs/dbraw/zinc/99/88/80/568998880.db2.gz VAOMPXRKROIFDI-IBGZPJMESA-N 0 0 402.237 3.515 50 30 HHEARN C=CCN(CC(=O)Nc1ccc2c(c1)CCN2C(C)=O)Cc1ccc(Cl)s1 ZINC000014197329 569001908 /nfs/dbraw/zinc/00/19/08/569001908.db2.gz IQNLUZQJCWSUHK-UHFFFAOYSA-N 0 0 403.935 3.937 50 30 HHEARN C=C(C)CN(CC)C(=O)[C@@H]1Cc2nc(NC(=O)c3ccsc3)sc2C(=O)C1 ZINC000014878586 569003789 /nfs/dbraw/zinc/00/37/89/569003789.db2.gz UDBQGMDZYOFPOK-CYBMUJFWSA-N 0 0 403.529 3.627 50 30 HHEARN C=CCN1C(=O)/C(=C\c2cc(Br)cc(OCC)c2O)SC1=S ZINC000015011403 569004151 /nfs/dbraw/zinc/00/41/51/569004151.db2.gz RUDVVULQDWCHMG-KPKJPENVSA-N 0 0 400.319 3.941 50 30 HHEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)cc1 ZINC000014957122 569004240 /nfs/dbraw/zinc/00/42/40/569004240.db2.gz MXUJQATVMGBYSQ-OAQYLSRUSA-N 0 0 417.484 3.941 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccnc1 ZINC000017720436 569005629 /nfs/dbraw/zinc/00/56/29/569005629.db2.gz MOSOVGGUQMHJNF-OAQYLSRUSA-N 0 0 424.497 3.792 50 30 HHEARN C=CCn1c(=O)c2c(nc1SCC(=O)N1CCc3ccccc31)sc1c2CCC1 ZINC000000784808 569005997 /nfs/dbraw/zinc/00/59/97/569005997.db2.gz VQRACSVCCWIFSX-UHFFFAOYSA-N 0 0 423.563 3.814 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000018045052 569006220 /nfs/dbraw/zinc/00/62/20/569006220.db2.gz FKVWRADRRPJAPT-FQEVSTJZSA-N 0 0 415.405 3.768 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C1=O ZINC000001151050 569006323 /nfs/dbraw/zinc/00/63/23/569006323.db2.gz VOZCIYIXEBYDNW-CPNJWEJPSA-N 0 0 408.479 3.940 50 30 HHEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@@H](O)c1ccccc1 ZINC000001124043 569006357 /nfs/dbraw/zinc/00/63/57/569006357.db2.gz JTFXQIYULLMLBX-SFHVURJKSA-N 0 0 405.483 3.888 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccc(OC)c1 ZINC000002449229 569007461 /nfs/dbraw/zinc/00/74/61/569007461.db2.gz RUIWIQSMRJWMEB-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000012852385 569010511 /nfs/dbraw/zinc/01/05/11/569010511.db2.gz MAZBKMILEUITCK-LZQZEXGQSA-N 0 0 400.475 3.700 50 30 HHEARN C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000019902201 569018593 /nfs/dbraw/zinc/01/85/93/569018593.db2.gz AKHGTMQIJLSPCH-NRFANRHFSA-N 0 0 400.906 3.708 50 30 HHEARN C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1 ZINC000020109713 569018698 /nfs/dbraw/zinc/01/86/98/569018698.db2.gz OEGKTRNDILCQCD-NRFANRHFSA-N 0 0 416.949 3.639 50 30 HHEARN Cc1cc(N2CCC(C(=O)N3CCCCC3)CC2)n2c3ccccc3nc2c1C#N ZINC000026136124 569022839 /nfs/dbraw/zinc/02/28/39/569022839.db2.gz LAAKAIHSWMQBTG-UHFFFAOYSA-N 0 0 401.514 3.897 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000006188309 569029678 /nfs/dbraw/zinc/02/96/78/569029678.db2.gz GYIAZGCBBBXMPS-NRFANRHFSA-N 0 0 417.417 3.829 50 30 HHEARN N#Cc1ccc(OC2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)nc1 ZINC000090607626 569042172 /nfs/dbraw/zinc/04/21/72/569042172.db2.gz FRXDBCOOUSDTEL-UHFFFAOYSA-N 0 0 406.269 3.709 50 30 HHEARN CN1C(=O)[C@](C)(CC=O)C=C2c3cccc4c3[C@H](CN4C(=O)c3ccccc3)C[C@@H]21 ZINC000033684007 569047909 /nfs/dbraw/zinc/04/79/09/569047909.db2.gz YARYGQYMBLIBQV-SBJAYZTMSA-N 0 0 400.478 3.654 50 30 HHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2C)c2ccccc21 ZINC000001889251 569057025 /nfs/dbraw/zinc/05/70/25/569057025.db2.gz CTHWKWROGOFAMZ-VXPUYCOJSA-N 0 0 404.466 3.827 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1F ZINC000005409131 569071928 /nfs/dbraw/zinc/07/19/28/569071928.db2.gz RFPQXZMWKGNGEC-HXUWFJFHSA-N 0 0 403.413 3.703 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000005885872 569072116 /nfs/dbraw/zinc/07/21/16/569072116.db2.gz GJWMBQNTKLZFKV-KRWDZBQOSA-N 0 0 407.451 3.638 50 30 HHEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccccn3)c(C)c2cc1Cl ZINC000006719189 569097727 /nfs/dbraw/zinc/09/77/27/569097727.db2.gz VBXQJJCLWXCTEF-UHFFFAOYSA-N 0 0 412.873 3.964 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2)C2C(=O)CCCC2=N3)cc1 ZINC000006732475 569103511 /nfs/dbraw/zinc/10/35/11/569103511.db2.gz BJICXESUKLSZRE-NRFANRHFSA-N 0 0 402.454 3.984 50 30 HHEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)C[C@@H]12 ZINC000169677346 569125324 /nfs/dbraw/zinc/12/53/24/569125324.db2.gz UDVQGFCQAZDHTN-FPOVZHCZSA-N 0 0 415.459 3.875 50 30 HHEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000006831255 569147465 /nfs/dbraw/zinc/14/74/65/569147465.db2.gz IVXLYRZRJSUCRG-UZLBHIALSA-N 0 0 417.490 3.712 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1ccc3c(c1)nc1n(c3=O)CCCCC1)CCC2 ZINC000036613829 569209403 /nfs/dbraw/zinc/20/94/03/569209403.db2.gz PKSDJROBHRDTLU-UHFFFAOYSA-N 0 0 404.495 3.797 50 30 HHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1c(Cl)cccc1Cl ZINC000007267852 569231081 /nfs/dbraw/zinc/23/10/81/569231081.db2.gz WSHVYFWWFVFVCQ-GFCCVEGCSA-N 0 0 405.285 3.763 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000007338234 569234070 /nfs/dbraw/zinc/23/40/70/569234070.db2.gz FCYDMVQSHZYXKK-KRWDZBQOSA-N 0 0 402.454 3.767 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1 ZINC000006564926 569280029 /nfs/dbraw/zinc/28/00/29/569280029.db2.gz BMZDVNQRBBIEKE-FQEVSTJZSA-N 0 0 411.429 3.615 50 30 HHEARN CCOC(=O)c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000002199599 569294747 /nfs/dbraw/zinc/29/47/47/569294747.db2.gz ZDTNCAFRWBKPEH-HYARGMPZSA-N 0 0 412.467 3.744 50 30 HHEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3cccc(Cl)c3)S2)cc1 ZINC000252595532 569296268 /nfs/dbraw/zinc/29/62/68/569296268.db2.gz CBUFNIQISVZYKC-INIZCTEOSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2c3ccccc3CC[C@H]2C)c1C#N ZINC000241644527 569310365 /nfs/dbraw/zinc/31/03/65/569310365.db2.gz PRMPYDXAKVGHSO-OXQOHEQNSA-N 0 0 406.530 3.935 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc(C)cc1 ZINC000252626874 569310759 /nfs/dbraw/zinc/31/07/59/569310759.db2.gz RHLOGLCHSMRFDX-KRWDZBQOSA-N 0 0 412.471 3.883 50 30 HHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)C(=Nc2ccc(Cl)cc2)S1 ZINC000252629262 569311458 /nfs/dbraw/zinc/31/14/58/569311458.db2.gz UCJQKRUPRQDTQW-MRXNPFEDSA-N 0 0 403.891 3.939 50 30 HHEARN O=c1c(C=[NH+]Cc2ccncc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000002267150 569325804 /nfs/dbraw/zinc/32/58/04/569325804.db2.gz YIZUAWCRVVLZCU-AUEPDCJTSA-N 0 0 403.389 3.808 50 30 HHEARN Cc1ccc(CN2CCN(N=Cc3cc(Br)ccc3O)CC2)c(C)c1 ZINC000002705054 569356749 /nfs/dbraw/zinc/35/67/49/569356749.db2.gz RHCNZJZJQPDJFZ-UHFFFAOYSA-N 0 0 402.336 3.923 50 30 HHEARN N#Cc1ccccc1COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1 ZINC000027533505 569367978 /nfs/dbraw/zinc/36/79/78/569367978.db2.gz NFJVSEWJSNCPCB-XKZIYDEJSA-N 0 0 409.470 3.908 50 30 HHEARN C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)CCC3 ZINC000002318693 569374350 /nfs/dbraw/zinc/37/43/50/569374350.db2.gz XPLYRPRBCRCKEG-UHFFFAOYSA-N 0 0 400.558 3.935 50 30 HHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1 ZINC000002341110 569376342 /nfs/dbraw/zinc/37/63/42/569376342.db2.gz OXHQWKDAUFNWNW-UHZGMDFESA-N 0 0 401.463 3.697 50 30 HHEARN CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nnc2ccccc21 ZINC000000633668 569383881 /nfs/dbraw/zinc/38/38/81/569383881.db2.gz NJQYFTVQGPCOGU-UHFFFAOYSA-N 0 0 424.464 3.897 50 30 HHEARN Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Cl ZINC000000650011 569383939 /nfs/dbraw/zinc/38/39/39/569383939.db2.gz DVMHBTHADIGWQJ-MRVPVSSYSA-N 0 0 407.952 3.567 50 30 HHEARN Cc1ccc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1Cl ZINC000002408766 569396420 /nfs/dbraw/zinc/39/64/20/569396420.db2.gz DLVVLNCJIOUNLY-KRWDZBQOSA-N 0 0 420.900 3.869 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(=O)[nH]1)CCCC2 ZINC000011905615 569399118 /nfs/dbraw/zinc/39/91/18/569399118.db2.gz GLAXSKZGCQOHKW-UHFFFAOYSA-N 0 0 422.535 3.980 50 30 HHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCn3cccc3[C@H]2C)c1C#N ZINC000012778651 569403321 /nfs/dbraw/zinc/40/33/21/569403321.db2.gz DKRPGUKZLCGPJS-LJQANCHMSA-N 0 0 401.514 3.842 50 30 HHEARN COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000007956928 569414172 /nfs/dbraw/zinc/41/41/72/569414172.db2.gz LXSYBALBBOPKRF-UHFFFAOYSA-N 0 0 400.438 3.870 50 30 HHEARN CCCn1ccnc1C(F)(F)C(=O)N1CSC[C@H]1C(=O)Nc1cccc(F)c1 ZINC000328594514 569415766 /nfs/dbraw/zinc/41/57/66/569415766.db2.gz PSWUOMQBUQLENB-AWEZNQCLSA-N 0 0 412.437 3.714 50 30 HHEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1ccccn1 ZINC000079058910 569426165 /nfs/dbraw/zinc/42/61/65/569426165.db2.gz GNIIDYLZNQLUAI-UHFFFAOYSA-N 0 0 405.477 3.961 50 30 HHEARN COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 ZINC000019852259 569431028 /nfs/dbraw/zinc/43/10/28/569431028.db2.gz FDCLOPPYDZMJQB-UHFFFAOYSA-N 0 0 421.507 3.875 50 30 HHEARN C=CCn1c(C)cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1C ZINC000008555535 571080044 /nfs/dbraw/zinc/08/00/44/571080044.db2.gz JSCZNMIOJPZCRR-UHFFFAOYSA-N 0 0 419.510 3.688 50 30 HHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1 ZINC000039404168 571132025 /nfs/dbraw/zinc/13/20/25/571132025.db2.gz LJRXHFLNPLXYNF-UHFFFAOYSA-N 0 0 416.481 3.883 50 30 HHEARN CC(C)(C)c1ccc(-c2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)o2)cc1 ZINC000040114295 571172092 /nfs/dbraw/zinc/17/20/92/571172092.db2.gz NEWZLJPIUFDSFA-UHFFFAOYSA-N 0 0 406.471 3.946 50 30 HHEARN N#Cc1cnn2c1[nH]c(CSc1nn(-c3ccc(F)cc3)c(=S)s1)cc2=O ZINC000040127398 571179319 /nfs/dbraw/zinc/17/93/19/571179319.db2.gz GWSZWJHYNARHBP-UHFFFAOYSA-N 0 0 416.488 3.715 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)Cc3cccc(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171545 571233778 /nfs/dbraw/zinc/23/37/78/571233778.db2.gz RVZXZOPXCIKNQQ-UHFFFAOYSA-N 0 0 414.527 3.875 50 30 HHEARN Cc1ccsc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 ZINC000009256799 571243653 /nfs/dbraw/zinc/24/36/53/571243653.db2.gz ACLBEDYEOLQRBV-KRWDZBQOSA-N 0 0 400.548 3.596 50 30 HHEARN N#Cc1cccnc1N1CCC([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1 ZINC000069877977 571248050 /nfs/dbraw/zinc/24/80/50/571248050.db2.gz RBCLVUVUJBTUDU-JOCHJYFZSA-N 0 0 424.570 3.803 50 30 HHEARN Cn1cc(/C=C2/Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c2ccccc21 ZINC000009420697 571256974 /nfs/dbraw/zinc/25/69/74/571256974.db2.gz FYYFGOXFYOQWIX-CIAFOILYSA-N 0 0 404.422 3.626 50 30 HHEARN CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000009492245 571262916 /nfs/dbraw/zinc/26/29/16/571262916.db2.gz ATHRYBRHCHOQMY-JOCHJYFZSA-N 0 0 424.888 3.788 50 30 HHEARN C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c1 ZINC000009698549 571280503 /nfs/dbraw/zinc/28/05/03/571280503.db2.gz KMOAZBXVDIZNBV-UHFFFAOYSA-N 0 0 409.442 3.639 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000009885206 571289440 /nfs/dbraw/zinc/28/94/40/571289440.db2.gz AAZWZCYJCZLZBO-GOSISDBHSA-N 0 0 406.511 3.769 50 30 HHEARN Cc1nc(-c2cccc(NC(=O)c3ccc(CS(=O)(=O)CC#N)cc3)c2)cs1 ZINC000009986907 571293600 /nfs/dbraw/zinc/29/36/00/571293600.db2.gz YDCDVMSJYZJJNC-UHFFFAOYSA-N 0 0 411.508 3.809 50 30 HHEARN C=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(OCCCC)cc1 ZINC000004802210 960615966 /nfs/dbraw/zinc/61/59/66/960615966.db2.gz MMSYBOYDYFTNPI-LTGZKZEYSA-N 0 0 423.469 3.847 50 30 HHEARN C[C@@H](NC(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)c1ccccc1 ZINC000008825959 961598518 /nfs/dbraw/zinc/59/85/18/961598518.db2.gz KAUQXQQUEMVBQX-GCZGRYASSA-N 0 0 420.387 3.778 50 30 HHEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(COc2cccc3cnccc32)on1 ZINC000012207486 962253519 /nfs/dbraw/zinc/25/35/19/962253519.db2.gz CJNSFZSNAJTPCY-INIZCTEOSA-N 0 0 407.470 3.803 50 30 HHEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccco2)n1C ZINC000012279655 962266353 /nfs/dbraw/zinc/26/63/53/962266353.db2.gz JKPLDVZYQCSSEU-HNNXBMFYSA-N 0 0 402.907 3.967 50 30 HHEARN O=C1c2cc(Br)ccc2OC/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000012554818 962292036 /nfs/dbraw/zinc/29/20/36/962292036.db2.gz DWWIOBHJDAZOJO-RVDMUPIBSA-N 0 0 400.272 3.944 50 30 HHEARN CCOc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc(Cl)c1OCC(=O)N(C)C ZINC000012917277 962346576 /nfs/dbraw/zinc/34/65/76/962346576.db2.gz XPJXMQJGFMEVFI-IUXPMGMMSA-N 0 0 417.845 3.528 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000096859073 969052811 /nfs/dbraw/zinc/05/28/11/969052811.db2.gz NMHFNENNQOECAE-IEODJVTJSA-N 0 0 417.552 3.542 50 30 HHEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2c[nH]c3ccc(Br)cc23)c1 ZINC000254397446 970571890 /nfs/dbraw/zinc/57/18/90/970571890.db2.gz DQNCRKPBMZWKNO-UHFFFAOYSA-N 0 0 406.305 3.860 50 30 HHEARN Cc1nnc(SCC(=O)N2CCc3ccccc32)n1N=Cc1ccc(Cl)cc1 ZINC000254396390 970572173 /nfs/dbraw/zinc/57/21/73/970572173.db2.gz MWMMOLFCZSOVSW-UHFFFAOYSA-N 0 0 411.918 3.804 50 30 HHEARN CCOc1ccc(S(=O)(=O)NNC(C)=CC(=O)Nc2cc(Cl)ccc2C)cc1 ZINC000254764356 970579577 /nfs/dbraw/zinc/57/95/77/970579577.db2.gz DORQSSAIYJXMRG-UHFFFAOYSA-N 0 0 423.922 3.730 50 30 HHEARN CN1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000002313332 132252404 /nfs/dbraw/zinc/25/24/04/132252404.db2.gz SNKVLEUIQYDQIY-UHFFFAOYSA-N 0 0 404.543 3.937 50 30 HHEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC#C)C2=O)cc1OCC ZINC000023382726 518315485 /nfs/dbraw/zinc/31/54/85/518315485.db2.gz NEJSVABTNOULJX-PTNGSMBKSA-N 0 0 420.284 3.529 50 30 HHEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(C)=O)c1 ZINC000022143861 518812223 /nfs/dbraw/zinc/81/22/23/518812223.db2.gz SYXRCCZUSLCWMF-OAHLLOKOSA-N 0 0 421.902 3.856 50 30 HHEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000035991745 518839881 /nfs/dbraw/zinc/83/98/81/518839881.db2.gz SNFMREYLMXEGDB-FQEVSTJZSA-N 0 0 417.937 3.895 50 30 HHEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1 ZINC000033310245 518929956 /nfs/dbraw/zinc/92/99/56/518929956.db2.gz LCCKLDJYNKMIQY-KRWDZBQOSA-N 0 0 421.501 3.877 50 30 HHEARN C=CCc1c(C)nn(-c2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)c1C ZINC000033019166 519122586 /nfs/dbraw/zinc/12/25/86/519122586.db2.gz CQTDLUSWAWIWJH-UHFFFAOYSA-N 0 0 421.570 3.565 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2C)c1=O ZINC000034693920 519158336 /nfs/dbraw/zinc/15/83/36/519158336.db2.gz STGUELBJCFZPPO-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nc2ncccc2c1=O ZINC000031614710 519208829 /nfs/dbraw/zinc/20/88/29/519208829.db2.gz AQUOUPVLYVPAPS-AWEZNQCLSA-N 0 0 420.494 3.693 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1 ZINC000048512853 519258345 /nfs/dbraw/zinc/25/83/45/519258345.db2.gz OZJQSPITHLDKKB-CYBMUJFWSA-N 0 0 400.533 3.719 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccoc1C ZINC000032986291 519258467 /nfs/dbraw/zinc/25/84/67/519258467.db2.gz XXBJLPYHWHBIRK-CYBMUJFWSA-N 0 0 424.482 3.727 50 30 HHEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2nnc(C(C)C)s2)c1 ZINC000009663184 519283368 /nfs/dbraw/zinc/28/33/68/519283368.db2.gz VBOOORWFPZTKPU-UHFFFAOYSA-N 0 0 420.498 3.552 50 30 HHEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccccc2F)cc1 ZINC000014957126 519330940 /nfs/dbraw/zinc/33/09/40/519330940.db2.gz MXUJQATVMGBYSQ-NRFANRHFSA-N 0 0 417.484 3.941 50 30 HHEARN CC(=O)C(=Cn1c2cc([N+](=O)[O-])ccc2[nH]c1=S)C(=O)Nc1ccc(Cl)cc1 ZINC000001637580 519351163 /nfs/dbraw/zinc/35/11/63/519351163.db2.gz RLXAGWFLYFSOQD-ZROIWOOFSA-N 0 0 416.846 3.955 50 30 HHEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(C)cc1 ZINC000043190628 519902776 /nfs/dbraw/zinc/90/27/76/519902776.db2.gz SRPKKFRPHRIRHC-SRZZPIQSSA-N 0 0 420.332 3.795 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Cl ZINC000020028905 520501952 /nfs/dbraw/zinc/50/19/52/520501952.db2.gz PYVYLBXBQYPKKM-LIXBPZJASA-N 0 0 417.889 3.516 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Cl ZINC000033936335 520503432 /nfs/dbraw/zinc/50/34/32/520503432.db2.gz PYVYLBXBQYPKKM-ONUMYQOESA-N 0 0 417.889 3.516 50 30 HHEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000020893983 520567688 /nfs/dbraw/zinc/56/76/88/520567688.db2.gz KXFHKDWJKTZZCX-UHFFFAOYSA-N 0 0 417.458 3.745 50 30 HHEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011859773 521511683 /nfs/dbraw/zinc/51/16/83/521511683.db2.gz RIMRPQJDUWTNAC-PQDITWEDSA-N 0 0 416.524 3.685 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1)NCc1c(C)nn(C)c1C ZINC000032972639 521514478 /nfs/dbraw/zinc/51/44/78/521514478.db2.gz BFUKOJVMUJAYCH-UHFFFAOYSA-N 0 0 405.502 3.834 50 30 HHEARN CCNC(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000018192674 521731621 /nfs/dbraw/zinc/73/16/21/521731621.db2.gz BGPLAFZFRCMFQZ-UHFFFAOYSA-N 0 0 413.913 3.558 50 30 HHEARN CC[C@H](C)n1cnc(S(=O)(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)c1 ZINC000097164889 522071362 /nfs/dbraw/zinc/07/13/62/522071362.db2.gz JCKCOBVSBBOQQE-ZDUSSCGKSA-N 0 0 400.426 3.982 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3OC)c2)c1 ZINC000048374965 522191117 /nfs/dbraw/zinc/19/11/17/522191117.db2.gz NELORMUYXMOASY-UHFFFAOYSA-N 0 0 415.449 3.598 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1F ZINC000026459218 523565606 /nfs/dbraw/zinc/56/56/06/523565606.db2.gz BEMUAAGURMCABU-LJQANCHMSA-N 0 0 408.385 3.601 50 30 HHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1Cc1cccs1 ZINC000029744028 524034306 /nfs/dbraw/zinc/03/43/06/524034306.db2.gz MADBVGOEGSONKP-WQRHYEAKSA-N 0 0 411.556 3.756 50 30 HHEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC)c3ccccc23)cc1OC ZINC000040139782 524074758 /nfs/dbraw/zinc/07/47/58/524074758.db2.gz YQGKMJQVURZVGM-DHZHZOJOSA-N 0 0 405.450 3.878 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000033542156 524109634 /nfs/dbraw/zinc/10/96/34/524109634.db2.gz RXQDKAMSLMUGBJ-MZMPXXGTSA-N 0 0 416.433 3.861 50 30 HHEARN COc1ccc(N2CCN(c3oc(COc4ccccc4C)nc3C#N)CC2)cc1 ZINC000000934589 524439509 /nfs/dbraw/zinc/43/95/09/524439509.db2.gz JHUUYUUOYUNNIH-UHFFFAOYSA-N 0 0 404.470 3.769 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)NCc1c(C)nn(C)c1C ZINC000032972697 524531282 /nfs/dbraw/zinc/53/12/82/524531282.db2.gz ZQIJGLUDEFDMHF-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCc1c(C)nn(C)c1C ZINC000032972474 524531362 /nfs/dbraw/zinc/53/13/62/524531362.db2.gz RELVLLNVNQEPQR-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN Cc1cc(C)nc(NC(=NC(=O)c2ccco2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063820 524577866 /nfs/dbraw/zinc/57/78/66/524577866.db2.gz YFRSGFPKYXXZIT-UHFFFAOYSA-N 0 0 420.448 3.747 50 30 HHEARN COc1ccc(OC)c([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c1 ZINC000048353562 524914209 /nfs/dbraw/zinc/91/42/09/524914209.db2.gz RMPRBLCKVDYRSJ-HXUWFJFHSA-N 0 0 411.477 3.927 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccco2)cc1OC ZINC000018200509 525231625 /nfs/dbraw/zinc/23/16/25/525231625.db2.gz GKDMJZBIXNZDMX-BUXKBTBVSA-N 0 0 407.426 3.684 50 30 HHEARN Cc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 ZINC000020572927 525241514 /nfs/dbraw/zinc/24/15/14/525241514.db2.gz YIKGGXFLJIVZNL-UHFFFAOYSA-N 0 0 422.554 3.708 50 30 HHEARN Cc1cc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)ccc1Br ZINC000019852165 525262948 /nfs/dbraw/zinc/26/29/48/525262948.db2.gz BGZVNHTXPVYODB-UHFFFAOYSA-N 0 0 402.277 3.656 50 30 HHEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCO ZINC000253500107 525348402 /nfs/dbraw/zinc/34/84/02/525348402.db2.gz WKAQQKOGFMXBAK-KWYXBTABSA-N 0 0 406.588 3.544 50 30 biogenic HHEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/c1cccc3ccccc13)C2=O ZINC000009034003 525357920 /nfs/dbraw/zinc/35/79/20/525357920.db2.gz MGBKZBZTBBSGAX-MWMRXLLSSA-N 0 0 422.488 3.797 50 30 biogenic HHEARN Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)NCc3ccccc3)c2C#N)cc1 ZINC000020348527 525709795 /nfs/dbraw/zinc/70/97/95/525709795.db2.gz HAUUUMOWNJLLLJ-UHFFFAOYSA-N 0 0 413.506 3.791 50 30 HHEARN COc1cccc(/C=C2/CN(C)C/C(=C/c3cccc(OC)c3OC)C2=O)c1OC ZINC000033336402 525765606 /nfs/dbraw/zinc/76/56/06/525765606.db2.gz GOTYVKVDEGBWAX-BKHHGCLFSA-N 0 0 409.482 3.703 50 30 HHEARN N#C[C@@H](C1CCCCC1)N1CCN(C(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1 ZINC000040155318 526495136 /nfs/dbraw/zinc/49/51/36/526495136.db2.gz IWUJFRBOAVQZEP-NRFANRHFSA-N 0 0 420.513 3.762 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)NCc2ccc(F)cc2)c(C#N)c1-c1cccs1 ZINC000020065952 526528258 /nfs/dbraw/zinc/52/82/58/526528258.db2.gz ZCYPXLMNAQDMNZ-UHFFFAOYSA-N 0 0 423.498 3.683 50 30 HHEARN Cc1nc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)sc1SCC#N ZINC000044789356 526993587 /nfs/dbraw/zinc/99/35/87/526993587.db2.gz BTRRBIWWWIOHFL-UHFFFAOYSA-N 0 0 409.496 3.967 50 30 HHEARN Cn1c(=O)c2c3c(sc2nc1N/N=C\c1ccc(Cl)cc1)COC(C)(C)C3 ZINC000031895919 527026191 /nfs/dbraw/zinc/02/61/91/527026191.db2.gz AHAZGKIPRKFOTJ-NKVSQWTQSA-N 0 0 402.907 3.946 50 30 HHEARN O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000022976044 527207962 /nfs/dbraw/zinc/20/79/62/527207962.db2.gz UQWAJUIEKSDNFO-UHFFFAOYSA-N 0 0 409.791 3.840 50 30 HHEARN CCCCC(=O)N1CCN(c2nc(CCCC)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013509575 534933538 /nfs/dbraw/zinc/93/35/38/534933538.db2.gz SYNVMNHOPOFXEU-UHFFFAOYSA-N 0 0 412.578 3.986 50 30 HHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(C)cc1 ZINC000000657733 557041861 /nfs/dbraw/zinc/04/18/61/557041861.db2.gz OTQNBGXAMPPCAX-HZHRSRAPSA-N 0 0 424.478 3.535 50 30 HHEARN COc1ccc(C(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000000704514 557063387 /nfs/dbraw/zinc/06/33/87/557063387.db2.gz GBFKOSDWKSJSAR-ZVHZXABRSA-N 0 0 400.390 3.545 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1 ZINC000000914475 557116966 /nfs/dbraw/zinc/11/69/66/557116966.db2.gz KRWJFYUXJRZRPA-NRFANRHFSA-N 0 0 415.449 3.572 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000001117829 557188371 /nfs/dbraw/zinc/18/83/71/557188371.db2.gz QCOQSMIZCWYEQK-TZIWHRDSSA-N 0 0 424.472 3.649 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)NC2(C(F)(F)F)C(F)(F)F ZINC000001126188 557195593 /nfs/dbraw/zinc/19/55/93/557195593.db2.gz WEEGXFDAIYSQRN-VIFPVBQESA-N 0 0 414.346 3.902 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OCC)cc1 ZINC000002172161 557321873 /nfs/dbraw/zinc/32/18/73/557321873.db2.gz DIPYKYCJHOHRCQ-AEFFLSMTSA-N 0 0 400.500 3.853 50 30 HHEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1cccc(C)c1 ZINC000002531137 557354896 /nfs/dbraw/zinc/35/48/96/557354896.db2.gz UVUYTKLKPSBZQL-SRZZPIQSSA-N 0 0 420.332 3.795 50 30 HHEARN COc1ccc(/C=C2\Cc3cc(OC)c(OC)c(OC)c3C2=O)c(OC)c1OC ZINC000003180906 557453915 /nfs/dbraw/zinc/45/39/15/557453915.db2.gz XTARPYZREHIZRE-NTEUORMPSA-N 0 0 400.427 3.561 50 30 HHEARN C=CCOc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC ZINC000004820943 557602896 /nfs/dbraw/zinc/60/28/96/557602896.db2.gz LOVJFBDHGZOHAQ-MRXNPFEDSA-N 0 0 409.280 3.630 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1 ZINC000004986733 557621039 /nfs/dbraw/zinc/62/10/39/557621039.db2.gz LOZVIRKBVFJOFX-YJBOKZPZSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1 ZINC000004987395 557621400 /nfs/dbraw/zinc/62/14/00/557621400.db2.gz IIWNREVGGZKXFU-YJBOKZPZSA-N 0 0 407.466 3.717 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000005013471 557625474 /nfs/dbraw/zinc/62/54/74/557625474.db2.gz XGEUUWGTTNKQQR-KRWDZBQOSA-N 0 0 416.271 3.674 50 30 HHEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(Cl)cc1 ZINC000005015748 557626142 /nfs/dbraw/zinc/62/61/42/557626142.db2.gz MYAMLTOVVWQUSL-BFTVFPACSA-N 0 0 400.891 3.654 50 30 HHEARN CCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC ZINC000005054945 557631805 /nfs/dbraw/zinc/63/18/05/557631805.db2.gz NGZPDEDGPCUSTO-MOXQZVSFSA-N 0 0 406.442 3.603 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1 ZINC000005118802 557637173 /nfs/dbraw/zinc/63/71/73/557637173.db2.gz LWBHEPVXMYBLDR-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000005118796 557637189 /nfs/dbraw/zinc/63/71/89/557637189.db2.gz RLNDBDMYFKDUIM-LJQANCHMSA-N 0 0 415.873 3.963 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000006186953 557693378 /nfs/dbraw/zinc/69/33/78/557693378.db2.gz QLPTVHMEVBTYGL-AWEZNQCLSA-N 0 0 412.471 3.601 50 30 HHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1 ZINC000002704797 557743681 /nfs/dbraw/zinc/74/36/81/557743681.db2.gz CJGCUEFXKSRLQF-GOSISDBHSA-N 0 0 417.446 3.959 50 30 HHEARN CCCCCCCCCCn1c2c(nc1N1CCCCCC1)n(C)c(=O)[nH]c2=O ZINC000008435026 557788916 /nfs/dbraw/zinc/78/89/16/557788916.db2.gz YKJGYGUKIRAWOW-UHFFFAOYSA-N 0 0 403.571 3.944 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3)C2)c(OC)c1 ZINC000008995514 557818012 /nfs/dbraw/zinc/81/80/12/557818012.db2.gz PTBOGLXAAOWGJC-IVZQSRNASA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009463117 557843586 /nfs/dbraw/zinc/84/35/86/557843586.db2.gz GWGYWDQVXSWBAJ-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000019761122 558276465 /nfs/dbraw/zinc/27/64/65/558276465.db2.gz CRZLNFNCDDWOPR-GAJHUEQPSA-N 0 0 419.477 3.935 50 30 HHEARN Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)c1 ZINC000019830910 558291465 /nfs/dbraw/zinc/29/14/65/558291465.db2.gz GQUAOZJZXXPBRM-UHFFFAOYSA-N 0 0 405.549 3.651 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1C#N ZINC000010711634 558425732 /nfs/dbraw/zinc/42/57/32/558425732.db2.gz DHLBIMXIHLKXHT-CYBMUJFWSA-N 0 0 407.495 3.687 50 30 HHEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346289 558427582 /nfs/dbraw/zinc/42/75/82/558427582.db2.gz ZYFJJARGXVOTCC-UHFFFAOYSA-N 0 0 415.471 3.820 50 30 HHEARN CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NC(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012579240 558431905 /nfs/dbraw/zinc/43/19/05/558431905.db2.gz WMLBAGMEMACQTJ-SFHVURJKSA-N 0 0 411.477 3.793 50 30 HHEARN C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CC[C@H](C)C3 ZINC000010865380 558515397 /nfs/dbraw/zinc/51/53/97/558515397.db2.gz MFMYBLSKAZGPER-ZDUSSCGKSA-N 0 0 415.584 3.539 50 30 HHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)c1 ZINC000013124817 558518358 /nfs/dbraw/zinc/51/83/58/558518358.db2.gz AWFGJJDNTSNRDJ-OAQYLSRUSA-N 0 0 416.481 3.564 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1 ZINC000013482378 558534428 /nfs/dbraw/zinc/53/44/28/558534428.db2.gz SMBZXELZRDVSAT-VTOVKPRRSA-N 0 0 408.454 3.632 50 30 HHEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000004422717 558536831 /nfs/dbraw/zinc/53/68/31/558536831.db2.gz ZQSDPJWKNQSPGE-ZVBGSRNCSA-N 0 0 404.257 3.805 50 30 HHEARN COc1ccc([N+](=O)[O-])cc1/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000013545016 558537974 /nfs/dbraw/zinc/53/79/74/558537974.db2.gz VYMDZBYNRDLEDJ-UHFFFAOYSA-N 0 0 411.439 3.660 50 30 HHEARN Cc1c(NC2=NN=C(c3c[nH]c4ccccc43)CS2)c(=O)n(-c2ccccc2)n1C ZINC000013688116 558570724 /nfs/dbraw/zinc/57/07/24/558570724.db2.gz QVZYCINVMPSFOC-UHFFFAOYSA-N 0 0 416.510 3.694 50 30 HHEARN Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1 ZINC000013957794 558608013 /nfs/dbraw/zinc/60/80/13/558608013.db2.gz ZXRYGSYGTGETKB-UHFFFAOYSA-N 0 0 400.778 3.689 50 30 HHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000014200656 558636364 /nfs/dbraw/zinc/63/63/64/558636364.db2.gz KTQHNXFONMLFEP-GOSISDBHSA-N 0 0 402.267 3.611 50 30 HHEARN N#CC1(C#N)[C@@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000016037415 558769744 /nfs/dbraw/zinc/76/97/44/558769744.db2.gz KJMPHWXVLNAGOD-YTFSRNRJSA-N 0 0 403.445 3.761 50 30 HHEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000005047974 558781335 /nfs/dbraw/zinc/78/13/35/558781335.db2.gz NZUWFQOCDSQUKS-UHFFFAOYSA-N 0 0 406.501 3.835 50 30 HHEARN CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000013496567 558811399 /nfs/dbraw/zinc/81/13/99/558811399.db2.gz DWCBRPLWSSTXRO-LTGZKZEYSA-N 0 0 416.894 3.705 50 30 HHEARN Cc1cc(C)n(-c2nc(N=NCc3ccccn3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000017092019 558820525 /nfs/dbraw/zinc/82/05/25/558820525.db2.gz GUZROCZGARJCQG-FSJBWODESA-N 0 0 419.880 3.912 50 30 HHEARN Cc1cc(C)c(S(=O)(=O)N/N=C\c2ccc(COc3ccc(C#N)cc3)o2)c(C)c1 ZINC000017093600 558822139 /nfs/dbraw/zinc/82/21/39/558822139.db2.gz KJCZKKRJKIMISP-CFRMEGHHSA-N 0 0 423.494 3.968 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000017179928 558824942 /nfs/dbraw/zinc/82/49/42/558824942.db2.gz FFRICEHGUGYCEH-LJQANCHMSA-N 0 0 415.873 3.882 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1 ZINC000017782131 558827964 /nfs/dbraw/zinc/82/79/64/558827964.db2.gz GMQGMELXLNGIBD-QVKFZJNVSA-N 0 0 407.466 3.625 50 30 HHEARN N#Cc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1 ZINC000010626207 558829774 /nfs/dbraw/zinc/82/97/74/558829774.db2.gz MYFFSOUFXSOMIC-UHFFFAOYSA-N 0 0 414.874 3.615 50 30 HHEARN Cc1cccc(NC(=S)N/N=C2/C(=O)Nc3cc(Br)c(C)cc32)c1 ZINC000018037906 558829908 /nfs/dbraw/zinc/82/99/08/558829908.db2.gz USRZPKUBXSZLEE-UHFFFAOYSA-N 0 0 403.305 3.709 50 30 HHEARN Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(C)c(Br)c32)cc1 ZINC000018056643 558830201 /nfs/dbraw/zinc/83/02/01/558830201.db2.gz DJSBPZJSWOAVLG-UHFFFAOYSA-N 0 0 403.305 3.709 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2)cc1 ZINC000018155789 558832394 /nfs/dbraw/zinc/83/23/94/558832394.db2.gz OXVDZJSMELHLSB-RDTXWAMCSA-N 0 0 424.884 3.824 50 30 HHEARN COc1cc(/C=C/C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc(OC)c1OC ZINC000004598232 558834106 /nfs/dbraw/zinc/83/41/06/558834106.db2.gz DBJPTOXCOLTATP-GQCTYLIASA-N 0 0 411.366 3.623 50 30 HHEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)o1 ZINC000013593589 558845867 /nfs/dbraw/zinc/84/58/67/558845867.db2.gz QDXKQZVLXMRNML-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)cc1OC ZINC000013734407 558861794 /nfs/dbraw/zinc/86/17/94/558861794.db2.gz MPEDDYRXLAGNRH-OLIBUNOHSA-N 0 0 423.465 3.651 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000019312925 558866745 /nfs/dbraw/zinc/86/67/45/558866745.db2.gz JJZJMFMFGCKKMX-GOSISDBHSA-N 0 0 403.862 3.846 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)/C=C/c1cccc(Cl)c1 ZINC000033040622 558867345 /nfs/dbraw/zinc/86/73/45/558867345.db2.gz ICWBLIPHXPMVAH-VAWYXSNFSA-N 0 0 405.889 3.742 50 30 HHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH]cn2)[C@@H]1c1cccc(F)c1 ZINC000004626067 558890295 /nfs/dbraw/zinc/89/02/95/558890295.db2.gz LFMHAUMOLPNFIH-LJQANCHMSA-N 0 0 409.392 3.509 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(Cl)c1 ZINC000004718091 558916067 /nfs/dbraw/zinc/91/60/67/558916067.db2.gz RMXZRUKMPOTRDY-MDOVXXIYSA-N 0 0 413.857 3.727 50 30 HHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O ZINC000004643697 558983268 /nfs/dbraw/zinc/98/32/68/558983268.db2.gz DJTHGOPKOXMKAJ-UHFFFAOYSA-N 0 0 410.524 3.735 50 30 HHEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)o2)cc1 ZINC000023118460 559013418 /nfs/dbraw/zinc/01/34/18/559013418.db2.gz ISDFEYXSISKQEB-UHFFFAOYSA-N 0 0 422.485 3.828 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1OC ZINC000004736368 559035763 /nfs/dbraw/zinc/03/57/63/559035763.db2.gz CPGLQUOEJVDILN-UHFFFAOYSA-N 0 0 415.544 3.944 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000085902144 559057810 /nfs/dbraw/zinc/05/78/10/559057810.db2.gz OQIFHDIODJVFEC-FQEVSTJZSA-N 0 0 405.429 3.691 50 30 HHEARN O=C1c2ccccc2C(=O)C(N2CCCC2)=C1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000004813508 559073642 /nfs/dbraw/zinc/07/36/42/559073642.db2.gz NBOQHDMCPKEZRN-XLNRJJMWSA-N 0 0 416.886 3.689 50 30 HHEARN Cc1cc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)no1 ZINC000097957477 559125185 /nfs/dbraw/zinc/12/51/85/559125185.db2.gz RZQPRKAWBODTON-LURJTMIESA-N 0 0 410.139 3.957 50 30 HHEARN O=C(C=CC=Cc1ccc2c(c1)OCO2)C(=O)CCC=Cc1ccc2c(c1)OCO2 ZINC000098072769 559126398 /nfs/dbraw/zinc/12/63/98/559126398.db2.gz IFYHXLAEKZCPAL-HLIFIKHSSA-N 0 0 404.418 3.913 50 30 HHEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000100102179 559129780 /nfs/dbraw/zinc/12/97/80/559129780.db2.gz UIGNIFYCJZNATB-OAQYLSRUSA-N 0 0 413.514 3.964 50 30 HHEARN C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000100322194 559134126 /nfs/dbraw/zinc/13/41/26/559134126.db2.gz OBXJIPWPUNIICA-UVOXWLTBSA-N 0 0 406.463 3.719 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(O)c(OC)c(OC)c1 ZINC000100741717 559139192 /nfs/dbraw/zinc/13/91/92/559139192.db2.gz CFVJECNPTPKARE-IBGZPJMESA-N 0 0 415.486 3.577 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC ZINC000101315355 559145929 /nfs/dbraw/zinc/14/59/29/559145929.db2.gz AZSRKVIHKAFTKV-XOJPMGEXSA-N 0 0 422.481 3.935 50 30 HHEARN N#Cc1cc(C#N)c(SCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)nc1N ZINC000023881677 559181380 /nfs/dbraw/zinc/18/13/80/559181380.db2.gz FDKMIKHOJALQNX-UHFFFAOYSA-N 0 0 423.885 3.729 50 30 HHEARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1C ZINC000004860361 559192899 /nfs/dbraw/zinc/19/28/99/559192899.db2.gz FOXKJWPENKIXTL-PGLVWIQMSA-N 0 0 423.538 3.852 50 30 HHEARN CCOC(=O)N1CCC(N2C(=O)c3ccccc3[C@H]2Nc2ccccc2C#N)CC1 ZINC000004914784 559203360 /nfs/dbraw/zinc/20/33/60/559203360.db2.gz WSZADYPOFKXBMT-NRFANRHFSA-N 0 0 404.470 3.746 50 30 HHEARN CCOC(=O)N1CCC(N2C(=O)c3ccccc3[C@@H]2Nc2ccccc2C#N)CC1 ZINC000004914790 559203366 /nfs/dbraw/zinc/20/33/66/559203366.db2.gz WSZADYPOFKXBMT-OAQYLSRUSA-N 0 0 404.470 3.746 50 30 HHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000004943715 559214343 /nfs/dbraw/zinc/21/43/43/559214343.db2.gz XRRDDSPVAQMXHQ-UHFFFAOYSA-N 0 0 423.469 3.899 50 30 HHEARN CCCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000005009287 559227683 /nfs/dbraw/zinc/22/76/83/559227683.db2.gz SDVFODUXGMGMRN-UHFFFAOYSA-N 0 0 404.470 3.627 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(CC)cc2c1=O ZINC000005017276 559228617 /nfs/dbraw/zinc/22/86/17/559228617.db2.gz BEICPHGBKRVEFC-UHFFFAOYSA-N 0 0 401.513 3.643 50 30 HHEARN C=CCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000005100829 559245305 /nfs/dbraw/zinc/24/53/05/559245305.db2.gz KMXQBAIDWHSEEL-BRJLIKDPSA-N 0 0 404.861 3.618 50 30 HHEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000005130025 559249307 /nfs/dbraw/zinc/24/93/07/559249307.db2.gz MFPFXUHIMPGOQP-HNNXBMFYSA-N 0 0 413.499 3.650 50 30 HHEARN CCC/C(Cl)=N\OC(=O)N(C)c1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1 ZINC000100680510 559255343 /nfs/dbraw/zinc/25/53/43/559255343.db2.gz XZUCFJYKJYAWJY-NGZBARDMSA-N 0 0 410.776 3.535 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859778 559263263 /nfs/dbraw/zinc/26/32/63/559263263.db2.gz WOSRGVMOIXMECH-WOQKIPMBSA-N 0 0 420.462 3.812 50 30 HHEARN COc1ccc([C@H]2c3c4nc(-c5ccncc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005345602 560569914 /nfs/dbraw/zinc/56/99/14/560569914.db2.gz DUJTXQPROKJDDW-LJQANCHMSA-N 0 0 413.437 3.582 50 30 HHEARN COc1ccc([C@H]2c3c4nc(-c5ccco5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000005347286 560570597 /nfs/dbraw/zinc/57/05/97/560570597.db2.gz VGHKNEYUCUDLJC-GOSISDBHSA-N 0 0 414.421 3.924 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1 ZINC000005408617 560583645 /nfs/dbraw/zinc/58/36/45/560583645.db2.gz GNSGKETXGPYHKX-HXUWFJFHSA-N 0 0 404.422 3.852 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1 ZINC000005408599 560583650 /nfs/dbraw/zinc/58/36/50/560583650.db2.gz BCOGJKIJSSZROU-NRFANRHFSA-N 0 0 415.449 3.654 50 30 HHEARN COc1cc(OC)cc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)o2)c1 ZINC000005435472 560586795 /nfs/dbraw/zinc/58/67/95/560586795.db2.gz MYJJUDKIAYSLNL-CYBMUJFWSA-N 0 0 416.503 3.577 50 30 HHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000005489471 560597870 /nfs/dbraw/zinc/59/78/70/560597870.db2.gz IXUZDTCYILGMBX-VULFUBBASA-N 0 0 413.485 3.506 50 30 HHEARN Cc1cc2occ(CC(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2cc1C ZINC000005628149 560634683 /nfs/dbraw/zinc/63/46/83/560634683.db2.gz RDQXPRXXKRYFEE-UHFFFAOYSA-N 0 0 401.422 3.569 50 30 HHEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000002868774 560732261 /nfs/dbraw/zinc/73/22/61/560732261.db2.gz QGQVABLGPDTPBQ-INIZCTEOSA-N 0 0 406.511 3.930 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc(C)cc1 ZINC000004814806 560736026 /nfs/dbraw/zinc/73/60/26/560736026.db2.gz VLOYZHJXWGBYJI-UHFFFAOYSA-N 0 0 414.560 3.974 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000100895787 560762202 /nfs/dbraw/zinc/76/22/02/560762202.db2.gz HDJWKCSBYINSBM-CAUPHXMNSA-N 0 0 402.497 3.689 50 30 HHEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)c1OC ZINC000018197649 560783421 /nfs/dbraw/zinc/78/34/21/560783421.db2.gz RCLXBMLTNAGKJS-BUXKBTBVSA-N 0 0 408.483 3.773 50 30 HHEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101314067 560791507 /nfs/dbraw/zinc/79/15/07/560791507.db2.gz POKNIYHNVXXDKH-MRJHHRETSA-N 0 0 416.433 3.861 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102534513 560813669 /nfs/dbraw/zinc/81/36/69/560813669.db2.gz NQJYHQBWUXYUAH-NHFXJNLRSA-N 0 0 415.405 3.612 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102509989 560814881 /nfs/dbraw/zinc/81/48/81/560814881.db2.gz LQDWTLQZIYSWME-MRJHHRETSA-N 0 0 409.482 3.887 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000102510809 560815190 /nfs/dbraw/zinc/81/51/90/560815190.db2.gz RADIMLHXOAMVNP-MRJHHRETSA-N 0 0 401.466 3.704 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803642 560826547 /nfs/dbraw/zinc/82/65/47/560826547.db2.gz YKKBGJJXSCTSPG-MRJHHRETSA-N 0 0 419.456 3.843 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102803640 560826658 /nfs/dbraw/zinc/82/66/58/560826658.db2.gz YKKBGJJXSCTSPG-JBCNATCCSA-N 0 0 419.456 3.843 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1 ZINC000102803583 560826685 /nfs/dbraw/zinc/82/66/85/560826685.db2.gz OODXWJYUOHHCHO-YDJIHCHBSA-N 0 0 413.445 3.601 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102805323 560827172 /nfs/dbraw/zinc/82/71/72/560827172.db2.gz KTJGFUQIYMJYHS-JBCNATCCSA-N 0 0 416.433 3.725 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(F)c2)c1 ZINC000102806108 560827239 /nfs/dbraw/zinc/82/72/39/560827239.db2.gz PPCVAZGTFSPKEQ-YDJIHCHBSA-N 0 0 404.397 3.856 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102798650 560828034 /nfs/dbraw/zinc/82/80/34/560828034.db2.gz HDONFKKYDJGPIR-LFVOPCPISA-N 0 0 415.873 3.807 50 30 HHEARN O=C(c1ccccc1)C1=C(C(F)(F)F)NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102904760 560835000 /nfs/dbraw/zinc/83/50/00/560835000.db2.gz BBSXZQIECKYMRH-CQSZACIVSA-N 0 0 407.373 3.813 50 30 HHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc(C)n2)C1=O ZINC000103086778 560837687 /nfs/dbraw/zinc/83/76/87/560837687.db2.gz NMPYDTSOVUQJQD-LFIBNONCSA-N 0 0 411.439 3.842 50 30 HHEARN C=CCn1c(SCc2ccccc2C(=O)NCCOC)nnc1-c1cccs1 ZINC000096291114 560848467 /nfs/dbraw/zinc/84/84/67/560848467.db2.gz IPBYQATUBVRYFY-UHFFFAOYSA-N 0 0 414.556 3.861 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccc(F)cc1 ZINC000104185682 560849330 /nfs/dbraw/zinc/84/93/30/560849330.db2.gz TVVGXGACCBNJOX-NHFXJNLRSA-N 0 0 405.429 3.534 50 30 HHEARN CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21 ZINC000106171015 560885002 /nfs/dbraw/zinc/88/50/02/560885002.db2.gz HNDPMLFETDRIHF-NSHGMRRFSA-N 0 0 410.562 3.626 50 30 HHEARN Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020665249 568417874 /nfs/dbraw/zinc/41/78/74/568417874.db2.gz ZMRPPJMGRHBNBI-UHFFFAOYSA-N 0 0 424.522 3.814 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)cc2)NCc2ccccn2)c1 ZINC000046126155 568428631 /nfs/dbraw/zinc/42/86/31/568428631.db2.gz OQSVHXUOCDHVGZ-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCc2ccccn2)cc1OC ZINC000046126597 568428721 /nfs/dbraw/zinc/42/87/21/568428721.db2.gz ZYJRSLXEWFRPCP-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)cc1 ZINC000046129418 568429148 /nfs/dbraw/zinc/42/91/48/568429148.db2.gz KRWVAUYWWKFZRT-KRWDZBQOSA-N 0 0 420.282 3.965 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)c1 ZINC000046129728 568429217 /nfs/dbraw/zinc/42/92/17/568429217.db2.gz JFRAQLGPBHEONW-LJQANCHMSA-N 0 0 411.502 3.698 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1OC ZINC000046129651 568429235 /nfs/dbraw/zinc/42/92/35/568429235.db2.gz OWLDDUVQIMAVSH-IBGZPJMESA-N 0 0 411.502 3.698 50 30 HHEARN COc1cc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@H]2CCCO2)cc(OC)c1 ZINC000046132416 568430155 /nfs/dbraw/zinc/43/01/55/568430155.db2.gz NNTKVZPFGYMWFX-QGZVFWFLSA-N 0 0 417.893 3.734 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@H]2CCCO2)cc1OC ZINC000046132338 568430165 /nfs/dbraw/zinc/43/01/65/568430165.db2.gz DLJAXCCMNZGUFF-LJQANCHMSA-N 0 0 411.502 3.698 50 30 HHEARN C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1 ZINC000048253432 568434407 /nfs/dbraw/zinc/43/44/07/568434407.db2.gz YEKCXWYZXFFVNO-KSSFIOAISA-N 0 0 415.415 3.803 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCC(c3nc(-c4cccc(F)c4)no3)CC2)cc1 ZINC000049403348 568448165 /nfs/dbraw/zinc/44/81/65/568448165.db2.gz DYNVGAWOCAJXTR-UHFFFAOYSA-N 0 0 405.433 3.565 50 30 HHEARN CN1C(=O)[C@](C)(CC=O)C=C2c3cccc4c3[C@@H](CN4C(=O)c3ccccc3)C[C@@H]21 ZINC000000644368 568457019 /nfs/dbraw/zinc/45/70/19/568457019.db2.gz YARYGQYMBLIBQV-FTGWLVSGSA-N 0 0 400.478 3.654 50 30 HHEARN N#Cc1ccc(NCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)nc1 ZINC000024931183 568490544 /nfs/dbraw/zinc/49/05/44/568490544.db2.gz XTFATTZFUAJXEE-UHFFFAOYSA-N 0 0 422.492 3.707 50 30 HHEARN Cc1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1 ZINC000020486324 568613149 /nfs/dbraw/zinc/61/31/49/568613149.db2.gz NEMMGSVPGBVYRQ-NSHDSACASA-N 0 0 420.541 3.684 50 30 HHEARN CN1CCN(C(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)CC1 ZINC000020813970 568644315 /nfs/dbraw/zinc/64/43/15/568644315.db2.gz XDRITBFFGBPOGL-UHFFFAOYSA-N 0 0 420.460 3.505 50 30 HHEARN N#Cc1cccc(NC(=O)N2CCC[C@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)c1 ZINC000095999052 568680183 /nfs/dbraw/zinc/68/01/83/568680183.db2.gz YGSJHVVZWBKTMW-KRWDZBQOSA-N 0 0 406.490 3.822 50 30 HHEARN COC(=O)C[C@@H](c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O)c1ccc(C#N)cc1 ZINC000096223620 568706356 /nfs/dbraw/zinc/70/63/56/568706356.db2.gz BXDLMIATEQKHCK-CQSZACIVSA-N 0 0 415.371 3.690 50 30 HHEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000000866139 568713645 /nfs/dbraw/zinc/71/36/45/568713645.db2.gz GUPXMQGISRZBPA-UHFFFAOYSA-N 0 0 417.556 3.781 50 30 HHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012418550 568719019 /nfs/dbraw/zinc/71/90/19/568719019.db2.gz QIHZRQORGSMFLE-IZZDOVSWSA-N 0 0 402.429 3.818 50 30 HHEARN CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N ZINC000012421221 568720151 /nfs/dbraw/zinc/72/01/51/568720151.db2.gz BQCDNAYMHGJHBC-UHFFFAOYSA-N 0 0 402.520 3.846 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1 ZINC000012421055 568720599 /nfs/dbraw/zinc/72/05/99/568720599.db2.gz OXPSOPXPPRIXGF-UHFFFAOYSA-N 0 0 402.520 3.624 50 30 HHEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1 ZINC000012421023 568720785 /nfs/dbraw/zinc/72/07/85/568720785.db2.gz HBJVPVJPNYQSGE-UHFFFAOYSA-N 0 0 412.471 3.606 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000012438248 568723129 /nfs/dbraw/zinc/72/31/29/568723129.db2.gz KZZRHXKKXFBCII-YXKDWKSPSA-N 0 0 408.501 3.734 50 30 aggregator HHEARN COCCCN1COc2ccc3c(c2C1)O/C(=C\c1cccc(OC)c1OC)C3=O ZINC000012442618 568724840 /nfs/dbraw/zinc/72/48/40/568724840.db2.gz VCCGJFXXRBGWAE-NDENLUEZSA-N 0 0 411.454 3.508 50 30 biogenic HHEARN COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C2C(=O)CCCC2=N3)c1 ZINC000000938774 568752468 /nfs/dbraw/zinc/75/24/68/568752468.db2.gz ANTJURAMPPAYGO-NRFANRHFSA-N 0 0 418.453 3.690 50 30 HHEARN N#Cc1ccc(OCCOC(=O)COc2ccc(Cl)cc2Br)cc1 ZINC000022157281 568765070 /nfs/dbraw/zinc/76/50/70/568765070.db2.gz ZPQACIFLWWYNOW-UHFFFAOYSA-N 0 0 410.651 3.975 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001071144 568765597 /nfs/dbraw/zinc/76/55/97/568765597.db2.gz NGIHSBYFGWEWRI-QUCCMNQESA-N 0 0 422.437 3.661 50 30 HHEARN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)c(OC)c1 ZINC000001168038 568775752 /nfs/dbraw/zinc/77/57/52/568775752.db2.gz PCTJYMXRQAFCQO-LPYMAVHISA-N 0 0 414.483 3.834 50 30 HHEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002692910 568801006 /nfs/dbraw/zinc/80/10/06/568801006.db2.gz QEQZKDOTPOPVGS-UHFFFAOYSA-N 0 0 411.508 3.693 50 30 HHEARN C=CCN(C(=S)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000002768219 568807566 /nfs/dbraw/zinc/80/75/66/568807566.db2.gz FJRYPXTUUNPZGH-FQEVSTJZSA-N 0 0 423.538 3.775 50 30 HHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002793085 568810309 /nfs/dbraw/zinc/81/03/09/568810309.db2.gz KZOGBULKJAKPFS-KEBDBYFISA-N 0 0 413.459 3.936 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257355561 568817904 /nfs/dbraw/zinc/81/79/04/568817904.db2.gz BGVRILOUXVWXFN-KYBVSFTMSA-N 0 0 416.558 3.874 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257355562 568817927 /nfs/dbraw/zinc/81/79/27/568817927.db2.gz BGVRILOUXVWXFN-TXPKCDLGSA-N 0 0 416.558 3.874 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000257357382 568818106 /nfs/dbraw/zinc/81/81/06/568818106.db2.gz NTEWNLYJODFHQS-KRYMUDQXSA-N 0 0 402.531 3.628 50 30 HHEARN CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@@]4(C)C3=CC[C@@]21C ZINC000257358400 568818181 /nfs/dbraw/zinc/81/81/81/568818181.db2.gz UAVIQRCLRCDYPF-YIPJISHPSA-N 0 0 400.515 3.548 50 30 HHEARN Cc1ccc(-n2nc(N3CCN(C(=O)Nc4ccccc4C)CC3)ccc2=O)cc1C ZINC000082087979 568821404 /nfs/dbraw/zinc/82/14/04/568821404.db2.gz UFRYDQIZHSRUIN-UHFFFAOYSA-N 0 0 417.513 3.525 50 30 HHEARN Cc1nn(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)c(C#N)c1C ZINC000012544578 568849859 /nfs/dbraw/zinc/84/98/59/568849859.db2.gz SZIYINQEHCCLBZ-UHFFFAOYSA-N 0 0 403.873 3.832 50 30 HHEARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003222358 568863708 /nfs/dbraw/zinc/86/37/08/568863708.db2.gz AJKOFXPLNHYKOE-UHFFFAOYSA-N 0 0 421.478 3.644 50 30 HHEARN CN(CCC#N)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000003284202 568872230 /nfs/dbraw/zinc/87/22/30/568872230.db2.gz RZKQJGKCAICBKI-UHFFFAOYSA-N 0 0 422.872 3.722 50 30 HHEARN Cc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003302896 568876133 /nfs/dbraw/zinc/87/61/33/568876133.db2.gz JLLZUBAYSAOWBV-UHFFFAOYSA-N 0 0 410.528 3.514 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2)no1 ZINC000058172410 568896346 /nfs/dbraw/zinc/89/63/46/568896346.db2.gz GKTPMEDAFVLJRU-LBPRGKRZSA-N 0 0 405.389 3.931 50 30 HHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2F)n1C ZINC000003430333 568901374 /nfs/dbraw/zinc/90/13/74/568901374.db2.gz ZBIHPSLVILNDLU-UHFFFAOYSA-N 0 0 417.491 3.606 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(CC)cc2c1=O ZINC000003447539 568904921 /nfs/dbraw/zinc/90/49/21/568904921.db2.gz QHMOAEIDRTXEKY-UHFFFAOYSA-N 0 0 416.553 3.568 50 30 HHEARN Cc1cc(NC(=O)Cn2nc(C)nc2-c2ccc(C#N)cc2)n(-c2ccc(C)cc2)n1 ZINC000058280574 568908013 /nfs/dbraw/zinc/90/80/13/568908013.db2.gz OTMXZSQHDHIFAP-UHFFFAOYSA-N 0 0 411.469 3.566 50 30 HHEARN N#Cc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000003523875 568912426 /nfs/dbraw/zinc/91/24/26/568912426.db2.gz KTXBQJMWBCCKPE-UHFFFAOYSA-N 0 0 418.902 3.743 50 30 HHEARN N#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000003530241 568912907 /nfs/dbraw/zinc/91/29/07/568912907.db2.gz ZZWQCAZMYDEBGM-UHFFFAOYSA-N 0 0 418.474 3.667 50 30 HHEARN COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC ZINC000003585732 568917533 /nfs/dbraw/zinc/91/75/33/568917533.db2.gz YTVOQXOJTKBBEY-CQSZACIVSA-N 0 0 413.543 3.832 50 30 HHEARN Cc1nc(-c2ccccn2)sc1C(=O)OCC(=O)Nc1ccccc1SCC#N ZINC000019178807 568918169 /nfs/dbraw/zinc/91/81/69/568918169.db2.gz YRWMXAKBGJTGRG-UHFFFAOYSA-N 0 0 424.507 3.925 50 30 HHEARN C#CCOc1ccccc1CN(C)C(=O)NCc1cc(F)ccc1-n1ccnc1C ZINC000072271326 568919759 /nfs/dbraw/zinc/91/97/59/568919759.db2.gz PYQCBJQDHIFCHH-UHFFFAOYSA-N 0 0 406.461 3.673 50 30 HHEARN O=C(COc1ccc2c(c1)OC(=Cc1ccco1)C2=O)c1ccc2c(c1)OCCO2 ZINC000217981907 568922120 /nfs/dbraw/zinc/92/21/20/568922120.db2.gz RJTKPIPDYAYFSQ-UUYOSTAYSA-N 0 0 404.374 3.929 50 30 biogenic HHEARN Cc1cccc(C(=O)ON2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000001383906 568922191 /nfs/dbraw/zinc/92/21/91/568922191.db2.gz OTCDRGGTNJKWAM-BBITVKMKSA-N 0 0 409.441 3.959 50 30 HHEARN N#Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2)cc1 ZINC000012742666 568929786 /nfs/dbraw/zinc/92/97/86/568929786.db2.gz MGWVFWIFSWPYDP-UHFFFAOYSA-N 0 0 423.538 3.760 50 30 HHEARN CCOC(=O)[C@@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000012755701 568942826 /nfs/dbraw/zinc/94/28/26/568942826.db2.gz PBQDTKCKFVBHLL-NRFANRHFSA-N 0 0 420.444 3.534 50 30 HHEARN CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012769036 568950257 /nfs/dbraw/zinc/95/02/57/568950257.db2.gz MOSGDVAEBKKCDD-LJQANCHMSA-N 0 0 420.406 3.767 50 30 HHEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000004264005 568955711 /nfs/dbraw/zinc/95/57/11/568955711.db2.gz ZWOXLJOVIMNJMA-UHFFFAOYSA-N 0 0 405.479 3.631 50 30 HHEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cc(C)ccc2C)C1=O ZINC000004554842 568963861 /nfs/dbraw/zinc/96/38/61/568963861.db2.gz SUNOYWSEDZKAKY-NRFANRHFSA-N 0 0 412.283 3.506 50 30 HHEARN C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1OC ZINC000004845207 568964448 /nfs/dbraw/zinc/96/44/48/568964448.db2.gz CCFOEIPSRZHPIH-NRFANRHFSA-N 0 0 408.454 3.631 50 30 HHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(C3CC3)n2C)c1C#N ZINC000008131298 568975422 /nfs/dbraw/zinc/97/54/22/568975422.db2.gz CBUXXKTYTALYKH-UHFFFAOYSA-N 0 0 420.542 3.762 50 30 HHEARN Cc1ccnn1-c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000008254951 568985455 /nfs/dbraw/zinc/98/54/55/568985455.db2.gz DTIGDRFLOQYFPS-AWEZNQCLSA-N 0 0 408.845 3.890 50 30 HHEARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1 ZINC000006085450 568997574 /nfs/dbraw/zinc/99/75/74/568997574.db2.gz HJWPUFMBOFCVGD-UHFFFAOYSA-N 0 0 402.454 3.593 50 30 HHEARN C=CCn1c(CC2CCCCC2)nnc1SCC(=O)Nc1nnc(CC)s1 ZINC000014116852 569002093 /nfs/dbraw/zinc/00/20/93/569002093.db2.gz SRQIGDFFUWDOGD-UHFFFAOYSA-N 0 0 406.581 3.732 50 30 HHEARN C=CCC1(CC=C)CCCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C ZINC000015076974 569004550 /nfs/dbraw/zinc/00/45/50/569004550.db2.gz NHXUWBDYOKPOFV-QFIPXVFZSA-N 0 0 409.574 3.589 50 30 HHEARN C=CCNC(=O)/C(=C\c1ccc(OC)cc1)NC(=O)c1ccccc1Br ZINC000016115088 569005265 /nfs/dbraw/zinc/00/52/65/569005265.db2.gz HZYQUPBLCIMYCW-QGOAFFKASA-N 0 0 415.287 3.531 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O ZINC000001157675 569006368 /nfs/dbraw/zinc/00/63/68/569006368.db2.gz BQENCIUJRQLYHS-MDWZMJQESA-N 0 0 414.266 3.605 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccccc1O ZINC000001120414 569006384 /nfs/dbraw/zinc/00/63/84/569006384.db2.gz CVSVKDXWUIRKQQ-UHFFFAOYSA-N 0 0 420.416 3.985 50 30 HHEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1cnccn1 ZINC000002265375 569007142 /nfs/dbraw/zinc/00/71/42/569007142.db2.gz FXQXYLQRQISQGG-UHFFFAOYSA-N 0 0 414.922 3.922 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccccc1 ZINC000002447235 569007385 /nfs/dbraw/zinc/00/73/85/569007385.db2.gz PVMBQKYIXUHRRK-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN N#CCn1c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2ccccc2c1=O ZINC000006128757 569013074 /nfs/dbraw/zinc/01/30/74/569013074.db2.gz RSUOFXKSQGXCFA-UHFFFAOYSA-N 0 0 414.494 3.670 50 30 HHEARN C=CCCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000017124179 569017071 /nfs/dbraw/zinc/01/70/71/569017071.db2.gz MPNIKMCJKZXRNX-UHFFFAOYSA-N 0 0 409.559 3.562 50 30 HHEARN Cc1c(C)n(-c2cccc(C)n2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009060843 569022918 /nfs/dbraw/zinc/02/29/18/569022918.db2.gz JZOLTALGKVMOJP-BRJLIKDPSA-N 0 0 411.469 3.939 50 30 HHEARN N#Cc1cccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 ZINC000012930908 569024658 /nfs/dbraw/zinc/02/46/58/569024658.db2.gz YZZZIAAGRXWMEW-UHFFFAOYSA-N 0 0 414.874 3.615 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000006238864 569034351 /nfs/dbraw/zinc/03/43/51/569034351.db2.gz DNBIRDLPWFBAIM-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006265886 569036122 /nfs/dbraw/zinc/03/61/22/569036122.db2.gz NWNMRJCMYNFAPI-SFHVURJKSA-N 0 0 401.846 3.573 50 30 HHEARN C=CCNc1nc(-c2ccccc2)c([C@@]2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)s1 ZINC000006293471 569038051 /nfs/dbraw/zinc/03/80/51/569038051.db2.gz XXQLZYKPZZDHMQ-HXUWFJFHSA-N 0 0 408.439 3.504 50 30 HHEARN N#CCn1c(CSc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O ZINC000006326852 569043314 /nfs/dbraw/zinc/04/33/14/569043314.db2.gz WJVQSDCTLIJZKY-UHFFFAOYSA-N 0 0 409.858 3.916 50 30 HHEARN CCCc1sc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1CC ZINC000013005489 569049623 /nfs/dbraw/zinc/04/96/23/569049623.db2.gz BVHQLTBXBYHGHY-UHFFFAOYSA-N 0 0 419.572 3.986 50 30 HHEARN CC(=O)C(=C(C)N)C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 ZINC000104941253 569052416 /nfs/dbraw/zinc/05/24/16/569052416.db2.gz RRLMNSWEEPNGBM-UNOMPAQXSA-N 0 0 420.387 3.997 50 30 HHEARN COc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)ccc2OC)cc1 ZINC000239165314 569054001 /nfs/dbraw/zinc/05/40/01/569054001.db2.gz NXSONVGSGHNKHH-UHFFFAOYSA-N 0 0 419.304 3.896 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)c2ccc(Br)cc2)sc2c1CCC2 ZINC000001917346 569059349 /nfs/dbraw/zinc/05/93/49/569059349.db2.gz AQJLWBVVJQFHQO-UHFFFAOYSA-N 0 0 405.273 3.666 50 30 HHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccc(F)cc2)CC1 ZINC000064473607 569063787 /nfs/dbraw/zinc/06/37/87/569063787.db2.gz ZYNPZVRYBHYEPZ-UHFFFAOYSA-N 0 0 418.472 3.787 50 30 HHEARN COc1ccc(-c2cc(-c3cccs3)nc(SCC(N)=O)c2C#N)cc1OC ZINC000002056352 569072183 /nfs/dbraw/zinc/07/21/83/569072183.db2.gz JLMCALFWLFCQPT-UHFFFAOYSA-N 0 0 411.508 3.943 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1C ZINC000006624185 569075486 /nfs/dbraw/zinc/07/54/86/569075486.db2.gz RAYAWAFYCVIWPE-NRFANRHFSA-N 0 0 421.493 3.757 50 30 biogenic HHEARN COc1ccccc1Nc1nnc(SCC(=O)NC2(C#N)CCCCC2)s1 ZINC000006650613 569080636 /nfs/dbraw/zinc/08/06/36/569080636.db2.gz GXSRAEYKNBJWPK-UHFFFAOYSA-N 0 0 403.533 3.725 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006720094 569098011 /nfs/dbraw/zinc/09/80/11/569098011.db2.gz IZMGQBARCXJMRY-IBGZPJMESA-N 0 0 404.378 3.966 50 30 HHEARN Cc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)Nc3ccc(C#N)cc3)c2)on1 ZINC000064866160 569110889 /nfs/dbraw/zinc/11/08/89/569110889.db2.gz KDWPLVTYMXSHQF-UHFFFAOYSA-N 0 0 409.467 3.633 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccccc3F)s2)cc1 ZINC000064930333 569124114 /nfs/dbraw/zinc/12/41/14/569124114.db2.gz QZTFSOJTASSVHF-QGZVFWFLSA-N 0 0 421.457 3.778 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006813180 569136787 /nfs/dbraw/zinc/13/67/87/569136787.db2.gz YQXBUCFOYKTONZ-TZIWHRDSSA-N 0 0 407.466 3.761 50 30 HHEARN C=CCSc1nnc(NC(=O)c2nn(CCC(C)C)c(=O)c3ccccc32)s1 ZINC000006839403 569150281 /nfs/dbraw/zinc/15/02/81/569150281.db2.gz JHKHJIVXZGEWOF-UHFFFAOYSA-N 0 0 415.544 3.825 50 30 HHEARN COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 ZINC000036408749 569175137 /nfs/dbraw/zinc/17/51/37/569175137.db2.gz RRBJMIIYIPKJLM-INIZCTEOSA-N 0 0 424.570 3.514 50 30 HHEARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)n1 ZINC000006948379 569188656 /nfs/dbraw/zinc/18/86/56/569188656.db2.gz BBKGMPFDKSMUHD-UHFFFAOYSA-N 0 0 408.845 3.810 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3cccc(F)c3)C2=O)CC1 ZINC000019907376 569205596 /nfs/dbraw/zinc/20/55/96/569205596.db2.gz OFSWOAKSLCJGTM-DAFNUICNSA-N 0 0 409.461 3.526 50 30 HHEARN CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000036627742 569211119 /nfs/dbraw/zinc/21/11/19/569211119.db2.gz PXJQRVSUFSKZHB-HNNXBMFYSA-N 0 0 402.520 3.988 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CCn1nnc(-c3cccc(Cl)c3)n1)CCCC2 ZINC000007061111 569215284 /nfs/dbraw/zinc/21/52/84/569215284.db2.gz WNZXZLAJDVEYSF-UHFFFAOYSA-N 0 0 412.906 3.834 50 30 HHEARN N#Cc1ccc(N(C2CC2)S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)cc1 ZINC000170609181 569244956 /nfs/dbraw/zinc/24/49/56/569244956.db2.gz NUIPRMUJDPFJOG-UHFFFAOYSA-N 0 0 418.478 3.563 50 30 HHEARN N#Cc1ncn(-c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c32)n1 ZINC000014272222 569259256 /nfs/dbraw/zinc/25/92/56/569259256.db2.gz UOAPJFDBIBWNRE-UHFFFAOYSA-N 0 0 401.499 3.797 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c3ccccc3[nH]c2c1=O ZINC000016960428 569268988 /nfs/dbraw/zinc/26/89/88/569268988.db2.gz VPVNOSSHLASIQE-UHFFFAOYSA-N 0 0 420.494 3.803 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(C(=O)OC)cc1 ZINC000002544615 569288464 /nfs/dbraw/zinc/28/84/64/569288464.db2.gz JDRVHNBTCXQMQQ-UHFFFAOYSA-N 0 0 408.483 3.649 50 30 HHEARN Brc1ccc(C=Nc2nc3ccccc3n2CCN2CCOCC2)cc1 ZINC000252597070 569296572 /nfs/dbraw/zinc/29/65/72/569296572.db2.gz COUYIZUHPKEISL-UHFFFAOYSA-N 0 0 413.319 3.882 50 30 HHEARN COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000007717944 569302125 /nfs/dbraw/zinc/30/21/25/569302125.db2.gz UKWZMXFXOAMVDP-GOSISDBHSA-N 0 0 411.527 3.901 50 30 HHEARN CC(=NNS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1 ZINC000252625470 569310290 /nfs/dbraw/zinc/31/02/90/569310290.db2.gz QKTMOEPWFXYVHM-UHFFFAOYSA-N 0 0 415.446 3.682 50 30 HHEARN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1 ZINC000252630470 569311684 /nfs/dbraw/zinc/31/16/84/569311684.db2.gz VAIFFDRJRVGNKV-GIKHVEQZSA-N 0 0 411.439 3.924 50 30 HHEARN COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1ccccc1 ZINC000252633320 569314302 /nfs/dbraw/zinc/31/43/02/569314302.db2.gz WCFBJPSLLFMDOX-IBGZPJMESA-N 0 0 411.527 3.992 50 30 HHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002250180 569324635 /nfs/dbraw/zinc/32/46/35/569324635.db2.gz TVRRMDARQVXNAB-VULFUBBASA-N 0 0 400.486 3.887 50 30 HHEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002265304 569325734 /nfs/dbraw/zinc/32/57/34/569325734.db2.gz MHKCQMPQYINNOE-ZMOGYAJESA-N 0 0 402.458 3.704 50 30 HHEARN CC(=O)OC1=C(c2ccc(I)cc2)C(=O)c2ccccc2C1=O ZINC000002275006 569327738 /nfs/dbraw/zinc/32/77/38/569327738.db2.gz LGIIRZISXJRUEE-UHFFFAOYSA-N 0 0 418.186 3.645 50 30 HHEARN N#Cc1c(N)n(-c2ccccc2I)c2nc3ccccc3nc12 ZINC000002306226 569372396 /nfs/dbraw/zinc/37/23/96/569372396.db2.gz GWIWSJXOFQCQQL-UHFFFAOYSA-N 0 0 411.206 3.632 50 30 HHEARN CC1(C)Cc2c(sc3nc(SC[C@@H]4CO4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000002372353 569389157 /nfs/dbraw/zinc/38/91/57/569389157.db2.gz YUJLXWLGBDLWDU-ZDUSSCGKSA-N 0 0 400.525 3.789 50 30 HHEARN COc1ccc(-c2nn(-c3ccccc3)cc2C=NN2C(=O)CSC2=S)cc1 ZINC000002424033 569398435 /nfs/dbraw/zinc/39/84/35/569398435.db2.gz ONMVXTDDUBDSIB-SRZZPIQSSA-N 0 0 408.508 3.742 50 30 HHEARN CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C#N)c1C ZINC000013285032 569410427 /nfs/dbraw/zinc/41/04/27/569410427.db2.gz JAEKHQRRETWEMY-UHFFFAOYSA-N 0 0 414.512 3.719 50 30 HHEARN C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)COc1cccc2c1OC(C)(C)C2 ZINC000079071906 569426796 /nfs/dbraw/zinc/42/67/96/569426796.db2.gz WAPNGGNEXSLXAY-JOCHJYFZSA-N 0 0 416.424 3.535 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3ccncc3)c(=O)oc2c1 ZINC000079188630 569429066 /nfs/dbraw/zinc/42/90/66/569429066.db2.gz CEACIMKRXSMJBA-UHFFFAOYSA-N 0 0 406.482 3.743 50 30 biogenic HHEARN N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1cccs1 ZINC000019805302 569430561 /nfs/dbraw/zinc/43/05/61/569430561.db2.gz GMOHPXQFJTVQPS-UHFFFAOYSA-N 0 0 405.508 3.544 50 30 HHEARN Cc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCCO3)cc1C ZINC000045939615 571040538 /nfs/dbraw/zinc/04/05/38/571040538.db2.gz JUMQADJNWGEEOT-UHFFFAOYSA-N 0 0 416.481 3.868 50 30 HHEARN COc1ccc(C(=O)N=C(NCCc2ccc(OC)c(OC)c2)OCC(C)C)cc1 ZINC000008631093 571097222 /nfs/dbraw/zinc/09/72/22/571097222.db2.gz RLTQMLOOAUDRDN-UHFFFAOYSA-N 0 0 414.502 3.714 50 30 biogenic HHEARN O=C1CS/C(=N/c2ccn(C34CC5CC(CC(C5)C3)C4)n2)N1C[C@H]1CCCO1 ZINC000008782651 571119538 /nfs/dbraw/zinc/11/95/38/571119538.db2.gz LIDHBKYKWINGDR-BQGSAPDKSA-N 0 0 400.548 3.550 50 30 HHEARN N#Cc1ccc(CN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC(F)(F)F)cc1 ZINC000040118701 571174997 /nfs/dbraw/zinc/17/49/97/571174997.db2.gz GJJRTTCWFPRSGW-UHFFFAOYSA-N 0 0 416.363 3.747 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(F)cc3)C2)cc1OC ZINC000008970163 571194980 /nfs/dbraw/zinc/19/49/80/571194980.db2.gz HDWHUKHLXXLNLN-QRQCRPRQSA-N 0 0 420.444 3.850 50 30 HHEARN CCOC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O ZINC000008991627 571207309 /nfs/dbraw/zinc/20/73/09/571207309.db2.gz TWRIXMHWILEXHZ-ZVBGSRNCSA-N 0 0 407.422 3.745 50 30 HHEARN Cc1nc2cc(C(=O)OCC(=O)NC3(C#N)CCCCC3)ccc2n1-c1ccccc1 ZINC000009156735 571231928 /nfs/dbraw/zinc/23/19/28/571231928.db2.gz OVPVBGXZKHAAJN-UHFFFAOYSA-N 0 0 416.481 3.833 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009184911 571234717 /nfs/dbraw/zinc/23/47/17/571234717.db2.gz TVISKPKKYLKPAZ-VQIMIIECSA-N 0 0 413.495 3.904 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000009360694 571251555 /nfs/dbraw/zinc/25/15/55/571251555.db2.gz CWTBREHHUIOHDL-NRFANRHFSA-N 0 0 423.465 3.572 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C(=O)NC(C)C)C(C)C)c(=O)oc2c1 ZINC000009418464 571256416 /nfs/dbraw/zinc/25/64/16/571256416.db2.gz LUULKKJYNNOVDG-UHFFFAOYSA-N 0 0 414.502 3.954 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3n2C)c1C#N ZINC000009465853 571261039 /nfs/dbraw/zinc/26/10/39/571261039.db2.gz KFLOSAXPOSRBJJ-INIZCTEOSA-N 0 0 423.542 3.773 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@H]3c3cccc(Cl)c3)C2)cc1 ZINC000009660427 571277203 /nfs/dbraw/zinc/27/72/03/571277203.db2.gz LHOCMOYRIONMMB-VLIAUNLRSA-N 0 0 407.861 3.751 50 30 HHEARN C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009725913 571282356 /nfs/dbraw/zinc/28/23/56/571282356.db2.gz UNSZQCMBKAMFGK-CYBMUJFWSA-N 0 0 424.555 3.984 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000009885207 571289462 /nfs/dbraw/zinc/28/94/62/571289462.db2.gz AAZWZCYJCZLZBO-SFHVURJKSA-N 0 0 406.511 3.769 50 30 HHEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCCc3ccccc32)c1 ZINC000010063022 571294692 /nfs/dbraw/zinc/29/46/92/571294692.db2.gz AZNAUUUZNFPZMF-UHFFFAOYSA-N 0 0 410.477 3.918 50 30 HHEARN C=CCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 ZINC000010330030 571300516 /nfs/dbraw/zinc/30/05/16/571300516.db2.gz GUFJEHUYSXFMCC-UHFFFAOYSA-N 0 0 413.326 3.875 50 30 HHEARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NC1CCCc2ccccc21 ZINC000005158442 960661067 /nfs/dbraw/zinc/66/10/67/960661067.db2.gz ZIGJWMNSYOWODA-UHFFFAOYSA-N 0 0 414.487 3.532 50 30 HHEARN Cc1sc2[nH]c(C(=Cc3ccc(C#N)cc3)C(=O)N3CCCC3)nc(=O)c2c1C ZINC000006210637 960869002 /nfs/dbraw/zinc/86/90/02/960869002.db2.gz OMIADWWASWGJJR-GZTJUZNOSA-N 0 0 404.495 3.636 50 30 HHEARN COc1cc(CCC(=O)N2CCS/C2=N\Cc2ccccc2)cc(OC)c1OC ZINC000006497850 960917055 /nfs/dbraw/zinc/91/70/55/960917055.db2.gz KSTYPFKKURCMHC-FCQUAONHSA-N 0 0 414.527 3.777 50 30 HHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 ZINC000019112281 963349625 /nfs/dbraw/zinc/34/96/25/963349625.db2.gz PMYZCRNWPRKOLS-ROMRWMGNSA-N 0 0 410.514 3.509 50 30 HHEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3nc4ccccc4s3)CC2)C1=O ZINC000064045291 967034410 /nfs/dbraw/zinc/03/44/10/967034410.db2.gz KHAZBQSURHLONA-JOCHJYFZSA-N 0 0 412.559 3.785 50 30 HHEARN O=C(N=C(NCc1ccncc1)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 ZINC000045939425 967601063 /nfs/dbraw/zinc/60/10/63/967601063.db2.gz YPYBHSQVTKUEQL-UHFFFAOYSA-N 0 0 422.872 3.904 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)N(CCOC)CC(=O)Nc2cccc(C)c2C)cc1 ZINC000097675822 969180864 /nfs/dbraw/zinc/18/08/64/969180864.db2.gz RNMIWAIIQFTIQW-KAMYIIQDSA-N 0 0 422.525 3.995 50 30 HHEARN COc1ccc(CC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1OC ZINC000102160744 969197087 /nfs/dbraw/zinc/19/70/87/969197087.db2.gz INNWQLHYTPXLMO-HYARGMPZSA-N 0 0 409.482 3.670 50 30 HHEARN COc1cc(C(C)=O)ccc1COc1ccc(C=Nn2c(C)nnc2C)cc1OC ZINC000254624894 970576600 /nfs/dbraw/zinc/57/66/00/970576600.db2.gz SIUOQLZCEJJFSU-UHFFFAOYSA-N 0 0 408.458 3.576 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000254772229 970579179 /nfs/dbraw/zinc/57/91/79/970579179.db2.gz VICCVQAWWAWAEG-RTBURBONSA-N 0 0 414.552 3.527 50 30 HHEARN CC(=NOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccc(C)o1 ZINC000254820107 970580204 /nfs/dbraw/zinc/58/02/04/970580204.db2.gz WEFSAQFVXNPMDK-CQSZACIVSA-N 0 0 404.488 3.590 50 30 HHEARN COCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=Nc1ccc2c(c1)OCO2 ZINC000254873768 970581422 /nfs/dbraw/zinc/58/14/22/970581422.db2.gz RKMSHKQXXUZFRI-CMVSNXJPSA-N 0 0 400.431 3.805 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCCc3cc(C)ccc32)c1C#N ZINC000008194102 132328627 /nfs/dbraw/zinc/32/86/27/132328627.db2.gz VRJLZAOQMKJBMS-HXUWFJFHSA-N 0 0 406.530 3.855 50 30 HHEARN N#Cc1c(N)sc2c1CCN(c1ccc(C(=O)c3ccccc3)cc1[N+](=O)[O-])C2 ZINC000012557723 132363826 /nfs/dbraw/zinc/36/38/26/132363826.db2.gz HRRLVNIQEHOVQY-UHFFFAOYSA-N 0 0 404.451 3.904 50 30 HHEARN CC[C@H](C)c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000017089247 517810331 /nfs/dbraw/zinc/81/03/31/517810331.db2.gz BWJUFMAHKUFPOP-FVQJWRHTSA-N 0 0 412.515 3.911 50 30 HHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)cc1OCC ZINC000065331456 518327261 /nfs/dbraw/zinc/32/72/61/518327261.db2.gz MGWLGONOXZUCDW-SFHVURJKSA-N 0 0 405.429 3.896 50 30 HHEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100875222 518343871 /nfs/dbraw/zinc/34/38/71/518343871.db2.gz LPAAEMIEHOTOSG-XDOYNYLZSA-N 0 0 416.886 3.756 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)oc2c1 ZINC000032101524 518616842 /nfs/dbraw/zinc/61/68/42/518616842.db2.gz KRFURJNDLZCTMH-UHFFFAOYSA-N 0 0 420.465 3.727 50 30 HHEARN C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000031872178 518670909 /nfs/dbraw/zinc/67/09/09/518670909.db2.gz GFARQYQBWJLZMW-MJZABRMRSA-N 0 0 419.393 3.567 50 30 HHEARN C=CCN(C(=O)CCn1nc(-c2cccs2)oc1=O)c1nc2ccccc2s1 ZINC000032810647 518732541 /nfs/dbraw/zinc/73/25/41/518732541.db2.gz MPOJJCGFEJWUMQ-UHFFFAOYSA-N 0 0 412.496 3.784 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)C1CC1 ZINC000036120254 518749302 /nfs/dbraw/zinc/74/93/02/518749302.db2.gz KVDRAHWQLKMCON-NRFANRHFSA-N 0 0 424.566 3.986 50 30 HHEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccccc1)C(=O)C1CC1 ZINC000036046114 518758698 /nfs/dbraw/zinc/75/86/98/518758698.db2.gz SKBZXGRUWVBIAF-UHFFFAOYSA-N 0 0 400.482 3.902 50 30 HHEARN C=CCN(Cc1ccc(Cl)s1)Cn1cc(S(=O)(=O)N(C)C)ccc1=S ZINC000025470526 518781874 /nfs/dbraw/zinc/78/18/74/518781874.db2.gz YYBANKZOWBYKFW-UHFFFAOYSA-N 0 0 418.009 3.828 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000021930364 518789105 /nfs/dbraw/zinc/78/91/05/518789105.db2.gz FCEOZWLOZXCSME-MRXNPFEDSA-N 0 0 422.547 3.503 50 30 HHEARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1 ZINC000012986783 518804514 /nfs/dbraw/zinc/80/45/14/518804514.db2.gz PXMBESLHOBYWSD-MRXNPFEDSA-N 0 0 410.436 3.820 50 30 HHEARN C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)C(C)(C)C)c2ccccc2S1(=O)=O ZINC000021168327 518852455 /nfs/dbraw/zinc/85/24/55/518852455.db2.gz QKSXOSZKGRIMIZ-UHFFFAOYSA-N 0 0 424.522 3.591 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)c(C)c2)CC1=O ZINC000033320899 518870233 /nfs/dbraw/zinc/87/02/33/518870233.db2.gz XRYJUVBFGFECFD-VQTJNVASSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2OCC(C)(C)C1=O ZINC000008958709 518876015 /nfs/dbraw/zinc/87/60/15/518876015.db2.gz VAHRTNJIJQVHND-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)C(C)C)CC2 ZINC000037604729 518913871 /nfs/dbraw/zinc/91/38/71/518913871.db2.gz FZMDIQHBCPATIZ-JPYJTQIMSA-N 0 0 406.526 3.886 50 30 HHEARN C=CCOc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 ZINC000030853855 519026901 /nfs/dbraw/zinc/02/69/01/519026901.db2.gz DHLXFTCSVWASSX-UHFFFAOYSA-N 0 0 401.850 3.775 50 30 HHEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102488542 519041335 /nfs/dbraw/zinc/04/13/35/519041335.db2.gz UDFBJWMWSJMYBR-YDJIHCHBSA-N 0 0 411.454 3.611 50 30 HHEARN C=CCOc1cccc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4cnccn4)c3O2)c1 ZINC000012054786 519053608 /nfs/dbraw/zinc/05/36/08/519053608.db2.gz QQYURKLOOKBUNQ-LJQANCHMSA-N 0 0 405.429 3.581 50 30 HHEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H](C)C3)nc2c1=O ZINC000072473536 519150760 /nfs/dbraw/zinc/15/07/60/519150760.db2.gz HQQKXWPPQBKLQZ-HNNXBMFYSA-N 0 0 410.905 3.875 50 30 HHEARN C=CCn1c(SCC(=O)N2CCO[C@H](C)C2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000010409635 519203030 /nfs/dbraw/zinc/20/30/30/519203030.db2.gz NCXBFALSBPROLJ-MRXNPFEDSA-N 0 0 414.575 3.768 50 30 HHEARN CC(C)CCNC(=O)c1ccc(Cn2c(SCC#N)nc3ccccc3c2=O)cc1 ZINC000033058669 519661759 /nfs/dbraw/zinc/66/17/59/519661759.db2.gz OHFOEAOBLHBTEL-UHFFFAOYSA-N 0 0 420.538 3.836 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N/C(=N/c2ccc(C)c(C)c2)NCc2ccncc2)cc1 ZINC000015729811 519709876 /nfs/dbraw/zinc/70/98/76/519709876.db2.gz NXPDVOHQIVAJJY-UHFFFAOYSA-N 0 0 415.497 3.864 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1 ZINC000007790236 519828987 /nfs/dbraw/zinc/82/89/87/519828987.db2.gz TWXBZHQARRKBBI-NRFANRHFSA-N 0 0 408.531 3.908 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Cl)cc2)n(C)c1=O ZINC000053368331 520071728 /nfs/dbraw/zinc/07/17/28/520071728.db2.gz ACDHOWMQAWHTGN-UHFFFAOYSA-N 0 0 415.925 3.672 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 ZINC000033673845 520211784 /nfs/dbraw/zinc/21/17/84/520211784.db2.gz RPSITZNPYDKXTA-RWTORFTKSA-N 0 0 417.527 3.623 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C ZINC000020029054 520212251 /nfs/dbraw/zinc/21/22/51/520212251.db2.gz JCPUYIVWTASPNE-QMIHWGKISA-N 0 0 411.498 3.561 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Cl ZINC000033936334 520503153 /nfs/dbraw/zinc/50/31/53/520503153.db2.gz PYVYLBXBQYPKKM-XNAIMREJSA-N 0 0 417.889 3.516 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000027533256 520532286 /nfs/dbraw/zinc/53/22/86/520532286.db2.gz YSOBLRBOCVEAFD-UWJYYQICSA-N 0 0 419.477 3.943 50 30 HHEARN CCOc1cc(/C=C\C(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C ZINC000033469756 520637889 /nfs/dbraw/zinc/63/78/89/520637889.db2.gz CLRWFAVOCCUGRJ-YFHOEESVSA-N 0 0 412.442 3.665 50 30 HHEARN CCCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100154952 520692355 /nfs/dbraw/zinc/69/23/55/520692355.db2.gz PBLOHTGJFBOBBV-UHFFFAOYSA-N 0 0 410.514 3.665 50 30 HHEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(NS(C)(=O)=O)cc1)O[C@H](C)C2 ZINC000096188002 520789364 /nfs/dbraw/zinc/78/93/64/520789364.db2.gz ZCZYXDDORYQYGS-JKEYDSJLSA-N 0 0 401.484 3.676 50 30 HHEARN CCOc1ccc(-c2nnc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)o2)cc1 ZINC000032994504 520823464 /nfs/dbraw/zinc/82/34/64/520823464.db2.gz KDYUFNYBPJJAMY-UHFFFAOYSA-N 0 0 405.414 3.906 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cccs1 ZINC000014944721 521089892 /nfs/dbraw/zinc/08/98/92/521089892.db2.gz QOWQRCIKNWOAEA-IUUKEHGRSA-N 0 0 401.509 3.603 50 30 HHEARN CCOc1ccc(OCC(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1 ZINC000022297032 521162032 /nfs/dbraw/zinc/16/20/32/521162032.db2.gz PTSPLJVLWHQAIP-HUUCEWRRSA-N 0 0 405.520 3.818 50 30 HHEARN COc1cc(/C=C\C(=O)c2cccc(N3CCOCC3)c2)cc(Br)c1O ZINC000096931857 521983707 /nfs/dbraw/zinc/98/37/07/521983707.db2.gz DPUGWJRVILNQJK-WAYWQWQTSA-N 0 0 418.287 3.896 50 30 HHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2)c1 ZINC000024990202 522192064 /nfs/dbraw/zinc/19/20/64/522192064.db2.gz LLXWGZSYWNKDPV-HSZRJFAPSA-N 0 0 413.429 3.652 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1F ZINC000001145461 522892955 /nfs/dbraw/zinc/89/29/55/522892955.db2.gz CBAFOWJXZRSHOS-FQEVSTJZSA-N 0 0 423.440 3.869 50 30 HHEARN CN(CCOc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032958122 522906101 /nfs/dbraw/zinc/90/61/01/522906101.db2.gz ZLCNGSMWZCXGOG-UHFFFAOYSA-N 0 0 418.824 3.930 50 30 HHEARN COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ocnc2C#N)cc1OC ZINC000026533170 523241578 /nfs/dbraw/zinc/24/15/78/523241578.db2.gz UMMHFRMWEQFEPA-BRJLIKDPSA-N 0 0 414.425 3.862 50 30 HHEARN COc1ccc(/C=C2\CN(CC#N)C/C(=C\c3ccc(OC)c(F)c3)C2=O)cc1F ZINC000222338297 523418409 /nfs/dbraw/zinc/41/84/09/523418409.db2.gz OOIBJCDWDYHIBZ-BEQMOXJMSA-N 0 0 410.420 3.857 50 30 HHEARN CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000033929028 523420847 /nfs/dbraw/zinc/42/08/47/523420847.db2.gz PSZLSWIRGPJCIQ-MDYBQJBMSA-N 0 0 400.435 3.978 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2C)cc1 ZINC000032972730 523547088 /nfs/dbraw/zinc/54/70/88/523547088.db2.gz PZJCJNSCVFHADV-UHFFFAOYSA-N 0 0 405.502 3.752 50 30 HHEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2)Nc2ccccc2OC)c1C ZINC000032972172 523638721 /nfs/dbraw/zinc/63/87/21/523638721.db2.gz CWJVFWQJIIVIEC-UHFFFAOYSA-N 0 0 405.502 3.927 50 30 HHEARN COc1cccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1OC ZINC000040287158 524130275 /nfs/dbraw/zinc/13/02/75/524130275.db2.gz FSAPWDXQFNRKKY-ZMZPIMSZSA-N 0 0 408.414 3.659 50 30 HHEARN COc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(F)(F)F)nn32)c1OC ZINC000009496132 524173876 /nfs/dbraw/zinc/17/38/76/524173876.db2.gz MGTBYKZNKCYEMJ-HNNXBMFYSA-N 0 0 422.407 3.972 50 30 HHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1 ZINC000013689310 524296253 /nfs/dbraw/zinc/29/62/53/524296253.db2.gz UPJNJKNWXLRSMU-IBGZPJMESA-N 0 0 408.385 3.601 50 30 HHEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 ZINC000027532709 524580133 /nfs/dbraw/zinc/58/01/33/524580133.db2.gz NJESUULJXFVFLC-OAQYLSRUSA-N 0 0 418.453 3.905 50 30 HHEARN Cc1cc(C2=NN/C(=N\c3ccccc3C)SC2)c(C)n1[C@H]1CCS(=O)(=O)C1 ZINC000015403913 524603775 /nfs/dbraw/zinc/60/37/75/524603775.db2.gz BGYWNYSTSIXVEI-INIZCTEOSA-N 0 0 416.572 3.501 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102803515 524888754 /nfs/dbraw/zinc/88/87/54/524888754.db2.gz WABHVNLQPUJHOD-YDJIHCHBSA-N 0 0 420.421 3.627 50 30 HHEARN Cc1cc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)no1 ZINC000020575898 525042542 /nfs/dbraw/zinc/04/25/42/525042542.db2.gz LWQPVAZNFJCYAJ-DHDCSXOGSA-N 0 0 419.459 3.670 50 30 HHEARN Cc1cc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)no1 ZINC000020575819 525043508 /nfs/dbraw/zinc/04/35/08/525043508.db2.gz SXASNKXGJQJDNT-DHDCSXOGSA-N 0 0 419.459 3.670 50 30 HHEARN COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccc(C#N)cc2)c1 ZINC000024865117 526203904 /nfs/dbraw/zinc/20/39/04/526203904.db2.gz BJWJVEBUNXFCIJ-UHFFFAOYSA-N 0 0 401.422 3.837 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)N2CCC[C@@H](c3nnc4ccccn43)C2)c1C#N ZINC000032904420 526212871 /nfs/dbraw/zinc/21/28/71/526212871.db2.gz VQHIOJDSKGQOIQ-OAHLLOKOSA-N 0 0 418.526 3.615 50 30 HHEARN C[C@@H](NC(=O)CSCC(=O)N1CCCCC1)c1ccc(N2CCCNC2=O)cc1 ZINC000328594040 526235937 /nfs/dbraw/zinc/23/59/37/526235937.db2.gz KISMOMNGBQTUCW-MRXNPFEDSA-N 0 0 418.563 3.574 50 30 HHEARN N#CCc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 ZINC000001172995 526483060 /nfs/dbraw/zinc/48/30/60/526483060.db2.gz ADYNNXJBWXZZFP-UHFFFAOYSA-N 0 0 423.469 3.726 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NCc3cccs3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040286146 526752304 /nfs/dbraw/zinc/75/23/04/526752304.db2.gz UIKZFBOPITUSFG-UHFFFAOYSA-N 0 0 418.500 3.573 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040286675 526752826 /nfs/dbraw/zinc/75/28/26/526752826.db2.gz YBIHQTGDIZREDX-UHFFFAOYSA-N 0 0 400.460 3.760 50 30 HHEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1C[C@@H](C)O[C@@H](C)C1 ZINC000015923442 526842549 /nfs/dbraw/zinc/84/25/49/526842549.db2.gz NSVYTCSEUPIKSB-AOOOYVTPSA-N 0 0 411.289 3.521 50 30 HHEARN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccco1)C2 ZINC000100129831 527331044 /nfs/dbraw/zinc/33/10/44/527331044.db2.gz LHALXNPAORUJLM-SMDDNHRTSA-N 0 0 418.371 3.774 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc2c(s1)CCCCC2 ZINC000035362660 527370190 /nfs/dbraw/zinc/37/01/90/527370190.db2.gz BVULDQLKHFAKSO-UHFFFAOYSA-N 0 0 417.556 3.740 50 30 HHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)cc1OC ZINC000000849082 557100414 /nfs/dbraw/zinc/10/04/14/557100414.db2.gz ZYYJPURSCUYEKH-GOSISDBHSA-N 0 0 410.451 3.803 50 30 HHEARN O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2 ZINC000000849528 557100447 /nfs/dbraw/zinc/10/04/47/557100447.db2.gz BIGXJXFHZFXUEC-OJYHMXOKSA-N 0 0 415.405 3.745 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000000868605 557106578 /nfs/dbraw/zinc/10/65/78/557106578.db2.gz SYIIZPCVRKNDEO-GLEDVZQVSA-N 0 0 413.499 3.684 50 30 HHEARN COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(=S)Nc1ccccc1 ZINC000001031844 557147510 /nfs/dbraw/zinc/14/75/10/557147510.db2.gz IOTJXEMRQZVVKK-CIAFOILYSA-N 0 0 413.890 3.633 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000001073863 557171586 /nfs/dbraw/zinc/17/15/86/557171586.db2.gz ZJIVOAMZVOPBAG-CQSZACIVSA-N 0 0 406.276 3.549 50 30 HHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)cc1OC ZINC000001478490 557270060 /nfs/dbraw/zinc/27/00/60/557270060.db2.gz KIGIDPMZWTXIIU-VXLYETTFSA-N 0 0 419.304 3.896 50 30 HHEARN CCCCCCCC(=O)NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001738090 557283730 /nfs/dbraw/zinc/28/37/30/557283730.db2.gz QWHXFGMNYGLGFN-NXVVXOECSA-N 0 0 403.529 3.602 50 30 HHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1 ZINC000002069382 557306596 /nfs/dbraw/zinc/30/65/96/557306596.db2.gz ZBBGTHLZTQZNQY-NRFANRHFSA-N 0 0 413.514 3.879 50 30 HHEARN COc1ccc(OC)c(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccccc2)c1 ZINC000002269652 557332932 /nfs/dbraw/zinc/33/29/32/557332932.db2.gz CLTYQFQWDZNVII-UHFFFAOYSA-N 0 0 405.458 3.640 50 30 HHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002501507 557352871 /nfs/dbraw/zinc/35/28/71/557352871.db2.gz ZTDDRTJILKTRFB-UWJYYQICSA-N 0 0 411.498 3.718 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002925715 557427536 /nfs/dbraw/zinc/42/75/36/557427536.db2.gz LYSOIDAIHOGYHN-HXUWFJFHSA-N 0 0 415.511 3.680 50 30 HHEARN COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000003097426 557446312 /nfs/dbraw/zinc/44/63/12/557446312.db2.gz SKMLHGYDGWQPTJ-HZHRSRAPSA-N 0 0 424.478 3.535 50 30 HHEARN COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000003372188 557480535 /nfs/dbraw/zinc/48/05/35/557480535.db2.gz WPPJEUYELFOJND-UHFFFAOYSA-N 0 0 406.442 3.742 50 30 HHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1Cl ZINC000004114961 557515343 /nfs/dbraw/zinc/51/53/43/557515343.db2.gz MMLYCMQVBKVQJR-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN Oc1cccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)c1 ZINC000004118883 557516184 /nfs/dbraw/zinc/51/61/84/557516184.db2.gz OWTSNJVRUONOGR-OEAKJJBVSA-N 0 0 407.453 3.896 50 30 HHEARN CCOc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000004170828 557523852 /nfs/dbraw/zinc/52/38/52/557523852.db2.gz ROHHVYAUVWCJSQ-GCJKJVERSA-N 0 0 411.498 3.775 50 30 HHEARN C/C(=N\OCC(=O)ONC(=N)COc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000004361813 557546724 /nfs/dbraw/zinc/54/67/24/557546724.db2.gz ANIGSZZXXYJCQA-WSDLNYQXSA-N 0 0 410.257 3.628 50 30 HHEARN N=C(NOC(=O)CCOc1ccc(F)cc1)c1ccc(C2SCCS2)cc1 ZINC000004389585 557550616 /nfs/dbraw/zinc/55/06/16/557550616.db2.gz HEQNFAFTNQMNCA-UHFFFAOYSA-N 0 0 406.504 3.937 50 30 HHEARN Cc1cc(OCC(=O)ONC(=N)c2ccccc2Cl)cc(C)c1Br ZINC000004690357 557581563 /nfs/dbraw/zinc/58/15/63/557581563.db2.gz ZQYRZVWZDINQRU-UHFFFAOYSA-N 0 0 411.683 3.962 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1 ZINC000004766981 557596247 /nfs/dbraw/zinc/59/62/47/557596247.db2.gz VMUJPIKXVDBYJJ-UTLVKMTRSA-N 0 0 417.527 3.621 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)c1 ZINC000004987487 557621661 /nfs/dbraw/zinc/62/16/61/557621661.db2.gz KFLKJPQLBMDJKL-HNAYVOBHSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@@H]2CC(=O)NC2=O)cc1OC ZINC000005028835 557627815 /nfs/dbraw/zinc/62/78/15/557627815.db2.gz SRSAVYUBXZFYRF-GOSISDBHSA-N 0 0 413.499 3.512 50 30 HHEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000005348883 557646215 /nfs/dbraw/zinc/64/62/15/557646215.db2.gz RPYYAWRBDGJLSK-SFHVURJKSA-N 0 0 400.394 3.621 50 30 HHEARN O=C1N/C(=N/N=C/c2cccc3ccccc23)S[C@H]1Cc1cccc([N+](=O)[O-])c1 ZINC000005650279 557666663 /nfs/dbraw/zinc/66/66/63/557666663.db2.gz RDCPVGKFSSVVFZ-MEGCXXLRSA-N 0 0 404.451 3.912 50 30 HHEARN COc1cc(C=NN2C(=S)N=NC2c2cccc(Cl)c2)cc(OC)c1OC ZINC000006004470 557683910 /nfs/dbraw/zinc/68/39/10/557683910.db2.gz FLECGHYHBVPMOL-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(Cl)cc1 ZINC000006025496 557684586 /nfs/dbraw/zinc/68/45/86/557684586.db2.gz QDMQTSOGWUYXCQ-LJQANCHMSA-N 0 0 405.841 3.909 50 30 HHEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002385253 557701181 /nfs/dbraw/zinc/70/11/81/557701181.db2.gz JZLALOGEOCDNNJ-WYMPLXKRSA-N 0 0 406.515 3.886 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000006407174 557701584 /nfs/dbraw/zinc/70/15/84/557701584.db2.gz KVNIYTZHGOYWQT-OAQYLSRUSA-N 0 0 409.482 3.927 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000006786102 557721199 /nfs/dbraw/zinc/72/11/99/557721199.db2.gz YLUVTZVPVNETEG-NRFANRHFSA-N 0 0 407.466 3.866 50 30 HHEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(Br)s1 ZINC000002715630 557750007 /nfs/dbraw/zinc/75/00/07/557750007.db2.gz DTRVITGVFDLNCO-VLGSPTGOSA-N 0 0 407.314 3.910 50 30 HHEARN CCCS(=O)(=O)c1csc(C(=O)OC)c1N=NCc1c(F)cccc1Cl ZINC000008637187 557798033 /nfs/dbraw/zinc/79/80/33/557798033.db2.gz XOVILVBKCDZSIZ-UWVJOHFNSA-N 0 0 418.899 3.957 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@H]2c1cccnc1 ZINC000009433827 557843172 /nfs/dbraw/zinc/84/31/72/557843172.db2.gz RXCTVESGNAMEGE-SFHVURJKSA-N 0 0 424.464 3.749 50 30 HHEARN CC(C)N1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1 ZINC000020470074 558374066 /nfs/dbraw/zinc/37/40/66/558374066.db2.gz ZJFXITULSIZOET-NDILIQOGSA-N 0 0 405.450 3.904 50 30 HHEARN C=CCn1c(S[C@@H](CCC)C(=O)OCC)nnc1-c1cc(OC)cc(OC)c1 ZINC000004346111 558427288 /nfs/dbraw/zinc/42/72/88/558427288.db2.gz AZEBLFIKLWCPAX-KRWDZBQOSA-N 0 0 405.520 3.972 50 30 HHEARN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc3c(c1)OCO3)C1c3ccccc3C2c2ccccc21 ZINC000012628251 558440528 /nfs/dbraw/zinc/44/05/28/558440528.db2.gz ZXYBMGMQCWYLKX-YGUFBJEVSA-N 0 0 422.440 3.641 50 30 HHEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C2CCCC2)cc1 ZINC000012649421 558443642 /nfs/dbraw/zinc/44/36/42/558443642.db2.gz ISQCDQOXHJAZES-UCQKPKSFSA-N 0 0 403.479 3.657 50 30 HHEARN COc1ccc(CN=Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1OC ZINC000013482115 558534221 /nfs/dbraw/zinc/53/42/21/558534221.db2.gz GBBYQXDTKYAJRR-LPYMAVHISA-N 0 0 422.445 3.924 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC ZINC000013482328 558534444 /nfs/dbraw/zinc/53/44/44/558534444.db2.gz IPBSQTWWNGINBA-YIILKADPSA-N 0 0 422.481 3.935 50 30 HHEARN O=C(Nc1ccc(Br)cc1)[C@@H]1CC(=O)N/C(=N\c2ccccc2)S1 ZINC000013552494 558539633 /nfs/dbraw/zinc/53/96/33/558539633.db2.gz HZZXBKZULHHEDR-AWEZNQCLSA-N 0 0 404.289 3.697 50 30 HHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc(Br)s1 ZINC000024050199 558586886 /nfs/dbraw/zinc/58/68/86/558586886.db2.gz ZMJMNTKOIFUTSD-UHFFFAOYSA-N 0 0 409.353 3.829 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc2cc(F)ccc2s1 ZINC000014123070 558622512 /nfs/dbraw/zinc/62/25/12/558622512.db2.gz NXHUDPAXGSSBIL-UHFFFAOYSA-N 0 0 417.487 3.763 50 30 HHEARN C=CCn1c(S[C@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCCCC3 ZINC000010989403 558641953 /nfs/dbraw/zinc/64/19/53/558641953.db2.gz GJGWLXLGIGGTFS-HNNXBMFYSA-N 0 0 403.573 3.674 50 30 HHEARN Cc1nc2cc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc2n1-c1ccccc1 ZINC000010992659 558645734 /nfs/dbraw/zinc/64/57/34/558645734.db2.gz UJGVLNJZGOLJAG-FYSMJZIKSA-N 0 0 418.497 3.934 50 30 HHEARN CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccco1 ZINC000004523903 558652500 /nfs/dbraw/zinc/65/25/00/558652500.db2.gz XSRIIEQWKVLDBR-RGVLZGJSSA-N 0 0 422.507 3.937 50 30 HHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)cc4)CC3=Nc3ncnn32)cc1 ZINC000015830558 558755214 /nfs/dbraw/zinc/75/52/14/558755214.db2.gz ZLTHJNBNGLAJKR-AOMKIAJQSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc(C2=NN(C(=O)CN(CCC#N)CC3CC3)[C@H](c3ccco3)C2)cc1 ZINC000072308445 558769324 /nfs/dbraw/zinc/76/93/24/558769324.db2.gz SQHBKASUFUGYBM-NRFANRHFSA-N 0 0 406.486 3.592 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000016741324 558803537 /nfs/dbraw/zinc/80/35/37/558803537.db2.gz FKUJOYILTXFXAH-NRFANRHFSA-N 0 0 421.449 3.730 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c(C)c1 ZINC000017044823 558812965 /nfs/dbraw/zinc/81/29/65/558812965.db2.gz SUUNMDYJHXWDEJ-OAQYLSRUSA-N 0 0 424.497 3.794 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccs1 ZINC000017045948 558812979 /nfs/dbraw/zinc/81/29/79/558812979.db2.gz WYXQFKYNBUVMLY-SFHVURJKSA-N 0 0 401.484 3.680 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccs1 ZINC000017045950 558812989 /nfs/dbraw/zinc/81/29/89/558812989.db2.gz WYXQFKYNBUVMLY-GOSISDBHSA-N 0 0 401.484 3.680 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC ZINC000017092978 558821399 /nfs/dbraw/zinc/82/13/99/558821399.db2.gz GUCVVXLQCXVZEN-NVXWUHKLSA-N 0 0 422.437 3.616 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000017092984 558821406 /nfs/dbraw/zinc/82/14/06/558821406.db2.gz SKEOOAINIBETOE-KDOFPFPSSA-N 0 0 422.437 3.616 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1 ZINC000018009208 558829457 /nfs/dbraw/zinc/82/94/57/558829457.db2.gz GMQGMELXLNGIBD-YCRPNKLZSA-N 0 0 407.466 3.625 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000018009061 558829521 /nfs/dbraw/zinc/82/95/21/558829521.db2.gz ZCQQLOJAXBBSRR-HXUWFJFHSA-N 0 0 423.419 3.830 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000018144188 558832081 /nfs/dbraw/zinc/83/20/81/558832081.db2.gz JZAGDTBLZBMHHR-HXUWFJFHSA-N 0 0 417.527 3.665 50 30 HHEARN C=CCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 ZINC000299763788 558841590 /nfs/dbraw/zinc/84/15/90/558841590.db2.gz RXDKTGBUTJNCTE-SFHVURJKSA-N 0 0 423.557 3.914 50 30 HHEARN C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@@H](c3nc(C#N)c(C#N)nc31)C2(C)C ZINC000013555567 558842800 /nfs/dbraw/zinc/84/28/00/558842800.db2.gz GPUKJBWKCSSIMY-JQEJTAMCSA-N 0 0 415.472 3.882 50 30 HHEARN CCN(CC)c1ccc2cc(C(=O)NC(C)=O)/c(=N/c3ccc(C#N)cc3)oc2c1 ZINC000004614644 558852420 /nfs/dbraw/zinc/85/24/20/558852420.db2.gz ZNSMVWHQLODNOJ-RWEWTDSWSA-N 0 0 402.454 3.659 50 30 HHEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000013690574 558855567 /nfs/dbraw/zinc/85/55/67/558855567.db2.gz YMUFBTZSGVYLAV-LJQANCHMSA-N 0 0 422.872 3.853 50 30 HHEARN CCCCC(=O)N1CCN(c2nc(CC)c3c(c2C#N)CC(C)(C)SC3)CC1 ZINC000013764370 558865487 /nfs/dbraw/zinc/86/54/87/558865487.db2.gz LINGTWDEQWBICB-UHFFFAOYSA-N 0 0 400.592 3.922 50 30 HHEARN c1ccc2c(c1)nc(CCCCc1nc3ccccc3n1C[C@H]1CO1)n2C[C@H]1CO1 ZINC000013814444 558884652 /nfs/dbraw/zinc/88/46/52/558884652.db2.gz GYTBTFCDLXZQGF-ROUUACIJSA-N 0 0 402.498 3.749 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(Cl)c1 ZINC000004718089 558916011 /nfs/dbraw/zinc/91/60/11/558916011.db2.gz RMXZRUKMPOTRDY-AVYPCKFXSA-N 0 0 413.857 3.727 50 30 HHEARN CCOC(=O)C1=C(NC(=O)[C@H]2COc3ccccc3O2)Nc2ccccc2N=C1C ZINC000058403044 558924144 /nfs/dbraw/zinc/92/41/44/558924144.db2.gz OBZMQYMEKHXHIH-GOSISDBHSA-N 0 0 407.426 3.776 50 30 HHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000021799484 558951678 /nfs/dbraw/zinc/95/16/78/558951678.db2.gz CFDBRMNMFAHFLQ-MDZDMXLPSA-N 0 0 402.429 3.818 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c(F)c1 ZINC000097166184 558998724 /nfs/dbraw/zinc/99/87/24/558998724.db2.gz CMHXMSITKVEJNV-QGZVFWFLSA-N 0 0 401.488 3.974 50 30 HHEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nccs1 ZINC000004735903 559035143 /nfs/dbraw/zinc/03/51/43/559035143.db2.gz RRGVNMACBPRFTD-UHFFFAOYSA-N 0 0 415.544 3.847 50 30 HHEARN COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC3CCCC3)n2C)c1 ZINC000004735983 559035301 /nfs/dbraw/zinc/03/53/01/559035301.db2.gz LNAIELOBXSUDIU-UHFFFAOYSA-N 0 0 403.508 3.646 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000085902139 559057830 /nfs/dbraw/zinc/05/78/30/559057830.db2.gz KCJNCXYLDXVKQF-NRFANRHFSA-N 0 0 419.456 3.999 50 30 HHEARN CC(=[NH+]C[C@H]1CCCO1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000004786057 559063906 /nfs/dbraw/zinc/06/39/06/559063906.db2.gz YXSKUQYORQJZQY-WMJRALALSA-N 0 0 410.421 3.782 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000095393470 559080837 /nfs/dbraw/zinc/08/08/37/559080837.db2.gz OPIUQFIMTHKVSE-NRFANRHFSA-N 0 0 401.466 3.860 50 30 HHEARN COc1ccccc1C(=O)O/N=C(/C)c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1 ZINC000100880597 559141557 /nfs/dbraw/zinc/14/15/57/559141557.db2.gz GAMNYFGZINSAQE-SMTYBQBFSA-N 0 0 420.465 3.956 50 30 HHEARN O=C1C[C@@H](c2cc(Br)ccc2F)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000100209237 559177615 /nfs/dbraw/zinc/17/76/15/559177615.db2.gz RHWMOAZFJLMXNC-ZDUSSCGKSA-N 0 0 401.187 3.952 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1 ZINC000004959770 559216900 /nfs/dbraw/zinc/21/69/00/559216900.db2.gz NKNHTJQLDSYCIU-LJQANCHMSA-N 0 0 409.511 3.975 50 30 HHEARN C=CCOC(=O)c1c(N)n(-c2ccc(OC)cc2OC)c2nc3ccccc3nc21 ZINC000004995723 559225919 /nfs/dbraw/zinc/22/59/19/559225919.db2.gz VYMZTPMZUKMPEY-UHFFFAOYSA-N 0 0 404.426 3.516 50 30 HHEARN COc1ccccc1-c1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@@H]3c1ccco1 ZINC000005345528 560569904 /nfs/dbraw/zinc/56/99/04/560569904.db2.gz XYUNLULFIQFGRF-SFHVURJKSA-N 0 0 402.410 3.780 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)c1 ZINC000005408619 560583640 /nfs/dbraw/zinc/58/36/40/560583640.db2.gz FZTGHKGYXKNMOX-HXUWFJFHSA-N 0 0 404.422 3.852 50 30 HHEARN C[C@H]1c2cc3c(cc2CCN1CC(=O)Nc1cc(Cl)ccc1C#N)OCCCO3 ZINC000005450742 560590093 /nfs/dbraw/zinc/59/00/93/560590093.db2.gz WXQLORWPBXGBAE-AWEZNQCLSA-N 0 0 411.889 3.931 50 30 HHEARN N#CC1(NC(=O)COc2ccc(Br)cc2Br)CCCCC1 ZINC000003424139 560594459 /nfs/dbraw/zinc/59/44/59/560594459.db2.gz NCGUSUYHWYCWGA-UHFFFAOYSA-N 0 0 416.113 3.933 50 30 HHEARN C=C(C)CSc1nnc2n1-c1sc3c(c1-c1nc(C)nn1-2)CC(C)(C)OC3 ZINC000005477900 560594919 /nfs/dbraw/zinc/59/49/19/560594919.db2.gz RNQYGHSKASDTDR-UHFFFAOYSA-N 0 0 400.533 3.718 50 30 HHEARN CCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(-c1cc(C)cc(C)c1)c2=O ZINC000017286216 560705681 /nfs/dbraw/zinc/70/56/81/560705681.db2.gz WFZCCSCCPSFBFI-UHFFFAOYSA-N 0 0 406.511 3.758 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973388 560764571 /nfs/dbraw/zinc/76/45/71/560764571.db2.gz VVAFHFALZUQBCW-RABLAQOOSA-N 0 0 414.508 3.542 50 30 HHEARN COc1ccc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)c(OC)c1 ZINC000018241850 560785315 /nfs/dbraw/zinc/78/53/15/560785315.db2.gz NUKBJPVYAKSUOW-UHFFFAOYSA-N 0 0 400.482 3.778 50 30 HHEARN CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1 ZINC000005694524 560786525 /nfs/dbraw/zinc/78/65/25/560786525.db2.gz CRAPIWMDTZWTGC-HXUWFJFHSA-N 0 0 411.889 3.687 50 30 HHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101284742 560790634 /nfs/dbraw/zinc/79/06/34/560790634.db2.gz BFAHQNMWYZPRLT-GOSISDBHSA-N 0 0 414.466 3.774 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102510604 560815121 /nfs/dbraw/zinc/81/51/21/560815121.db2.gz WILPJHOPGGQEPX-WOOAAIBNSA-N 0 0 415.873 3.807 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102526524 560816326 /nfs/dbraw/zinc/81/63/26/560816326.db2.gz RUOLHLHPXOZJIH-JBCNATCCSA-N 0 0 419.433 3.919 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102571591 560816769 /nfs/dbraw/zinc/81/67/69/560816769.db2.gz FWNBAZWHZFVRPR-SELCWUDQSA-N 0 0 420.446 3.541 50 30 HHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000102682823 560821267 /nfs/dbraw/zinc/82/12/67/560821267.db2.gz CBALFVVIWBBBOK-ICSRJNTNSA-N 0 0 413.525 3.832 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccs1 ZINC000102713203 560823097 /nfs/dbraw/zinc/82/30/97/560823097.db2.gz IZIQOBBFXRACGI-SELCWUDQSA-N 0 0 401.484 3.523 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102797428 560827959 /nfs/dbraw/zinc/82/79/59/560827959.db2.gz XVISSIVSXSIGBW-NHFXJNLRSA-N 0 0 404.422 3.695 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102873895 560830302 /nfs/dbraw/zinc/83/03/02/560830302.db2.gz QPWSWOKURGEOSP-JBCNATCCSA-N 0 0 409.482 3.634 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000102865566 560832561 /nfs/dbraw/zinc/83/25/61/560832561.db2.gz LNGDTNCTJHUYTM-SELCWUDQSA-N 0 0 403.837 3.937 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)o1 ZINC000102894994 560833290 /nfs/dbraw/zinc/83/32/90/560833290.db2.gz XCLKRSUZPGJWCL-NHFXJNLRSA-N 0 0 421.405 3.574 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000103031628 560836539 /nfs/dbraw/zinc/83/65/39/560836539.db2.gz ZONFCUUPHKDTAC-LFIBNONCSA-N 0 0 412.423 3.757 50 30 HHEARN COc1ccc(OC)c([C@@H]2C/C(=N/O)[C@@H](C)[C@@H](c3cc(OC)ccc3OC)N2)c1 ZINC000103540696 560843065 /nfs/dbraw/zinc/84/30/65/560843065.db2.gz DGORHNKKUOXTDZ-RAVWRYBNSA-N 0 0 400.475 3.963 50 30 HHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2cccs2)n1N ZINC000004500316 560897018 /nfs/dbraw/zinc/89/70/18/560897018.db2.gz XZIQEOUDUPWROK-BOPFTXTBSA-N 0 0 411.556 3.693 50 30 HHEARN N#Cc1ccc(S(=O)(=O)Nc2c(=O)oc3ccccc3c2NC2CCCC2)cc1 ZINC000045962176 568422980 /nfs/dbraw/zinc/42/29/80/568422980.db2.gz VLXWFNAOSUEVPT-UHFFFAOYSA-N 0 0 409.467 3.820 50 30 HHEARN COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2)cc1 ZINC000046125790 568428522 /nfs/dbraw/zinc/42/85/22/568428522.db2.gz GQANZIGVPBYOLC-UHFFFAOYSA-N 0 0 402.454 3.575 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2cccc(OC)c2)NCc2cccnc2)cc1 ZINC000046127118 568428823 /nfs/dbraw/zinc/42/88/23/568428823.db2.gz ZRRAKEBJJXMEDF-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)c1 ZINC000046128289 568429025 /nfs/dbraw/zinc/42/90/25/568429025.db2.gz CWFVNDVLTHVHAZ-UHFFFAOYSA-N 0 0 405.433 3.577 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2C)c1 ZINC000046130185 568429196 /nfs/dbraw/zinc/42/91/96/568429196.db2.gz LHKIZRAFXGKZMW-FQEVSTJZSA-N 0 0 408.502 3.639 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2C)ccc1C ZINC000046130091 568429214 /nfs/dbraw/zinc/42/92/14/568429214.db2.gz UKZWAIYYALGKML-FQEVSTJZSA-N 0 0 422.529 3.947 50 30 HHEARN C[C@@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1 ZINC000048253433 568434421 /nfs/dbraw/zinc/43/44/21/568434421.db2.gz YEKCXWYZXFFVNO-KDOFPFPSSA-N 0 0 415.415 3.803 50 30 HHEARN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 ZINC000002789029 568459938 /nfs/dbraw/zinc/45/99/38/568459938.db2.gz MWYDPVZCGSWVFH-UYRXBGFRSA-N 0 0 406.463 3.682 50 30 HHEARN CC(=O)c1ccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CCC3)cc1 ZINC000012324195 568471638 /nfs/dbraw/zinc/47/16/38/568471638.db2.gz JQLSANQSABANLJ-UHFFFAOYSA-N 0 0 401.422 3.922 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000022732359 568499999 /nfs/dbraw/zinc/49/99/99/568499999.db2.gz DZHQWXAAAHSTJW-HNNXBMFYSA-N 0 0 423.947 3.845 50 30 HHEARN CC[C@@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)Nc1cc(C)on1 ZINC000020506611 568618264 /nfs/dbraw/zinc/61/82/64/568618264.db2.gz IJOPMKPDIQGURT-MRXNPFEDSA-N 0 0 418.482 3.880 50 30 HHEARN COc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CCCCC2)c(NC(=O)C(C)(C)C)c1 ZINC000095466253 568624120 /nfs/dbraw/zinc/62/41/20/568624120.db2.gz FXQGWEYOQPXQNV-NRFANRHFSA-N 0 0 421.563 3.821 50 30 HHEARN CN(C[C@@H](c1cccs1)N1CCOCC1)c1ccc(C#N)cc1Br ZINC000095976207 568672769 /nfs/dbraw/zinc/67/27/69/568672769.db2.gz MIOAFMFQDQXMQX-KRWDZBQOSA-N 0 0 406.349 3.892 50 30 HHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000000849263 568710869 /nfs/dbraw/zinc/71/08/69/568710869.db2.gz SOTBQONRVKIDSB-NKWDDMGQSA-N 0 0 413.499 3.684 50 30 HHEARN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccco2)CC1 ZINC000012418627 568719175 /nfs/dbraw/zinc/71/91/75/568719175.db2.gz KRDIPKICFFRATD-VMPITWQZSA-N 0 0 408.845 3.925 50 30 HHEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000012418666 568719251 /nfs/dbraw/zinc/71/92/51/568719251.db2.gz BMAJCXKZVBQCPF-VMPITWQZSA-N 0 0 408.458 3.880 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1 ZINC000012421002 568720741 /nfs/dbraw/zinc/72/07/41/568720741.db2.gz WFWBCHROBVQXJQ-UHFFFAOYSA-N 0 0 416.890 3.729 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(C3CC3)CO4)C2=O)c(OC)c1OC ZINC000012442509 568724550 /nfs/dbraw/zinc/72/45/50/568724550.db2.gz OVEDLFIBHPDIJA-GRSHGNNSSA-N 0 0 409.438 3.643 50 30 HHEARN N#Cc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000025157493 568753565 /nfs/dbraw/zinc/75/35/65/568753565.db2.gz FDQANGYQDPGGIL-UHFFFAOYSA-N 0 0 411.505 3.871 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCCC3 ZINC000001094049 568769282 /nfs/dbraw/zinc/76/92/82/568769282.db2.gz DJHPJYNZJFHTAB-UHFFFAOYSA-N 0 0 416.528 3.550 50 30 HHEARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1C ZINC000001103732 568771650 /nfs/dbraw/zinc/77/16/50/568771650.db2.gz FOXKJWPENKIXTL-LSCMLXDISA-N 0 0 423.538 3.852 50 30 HHEARN CCCCc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)NC2=O)cc1 ZINC000002670946 568800351 /nfs/dbraw/zinc/80/03/51/568800351.db2.gz JTGFGJXHEZBHPS-BTVXTAIASA-N 0 0 411.527 3.908 50 30 HHEARN Cc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000001176298 568821424 /nfs/dbraw/zinc/82/14/24/568821424.db2.gz POMYKYZQIJZFCF-HZHRSRAPSA-N 0 0 408.479 3.835 50 30 HHEARN O=C(NCc1cccs1)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000005903472 568829040 /nfs/dbraw/zinc/82/90/40/568829040.db2.gz RWDCIFURAAIJSC-UHFFFAOYSA-N 0 0 414.914 3.606 50 30 HHEARN COCCn1c2ccccc2nc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000012551050 568853116 /nfs/dbraw/zinc/85/31/16/568853116.db2.gz RVEVQFVLRLLTOR-UHFFFAOYSA-N 0 0 412.540 3.835 50 30 HHEARN Fc1nc(F)c(F)c(NNC(=S)Nc2ccc(OC(F)(F)F)cc2)c1F ZINC000003771017 568868254 /nfs/dbraw/zinc/86/82/54/568868254.db2.gz OIBKXSOBFMCUAG-UHFFFAOYSA-N 0 0 400.279 3.850 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(OC)cc3)S2)c1 ZINC000057999356 568873609 /nfs/dbraw/zinc/87/36/09/568873609.db2.gz BGOUJHKTLDWGDB-QCLNCQLRSA-N 0 0 413.499 3.684 50 30 HHEARN N#Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)c1 ZINC000003322368 568880632 /nfs/dbraw/zinc/88/06/32/568880632.db2.gz GKQVMEPXVNHWHA-UHFFFAOYSA-N 0 0 414.288 3.837 50 30 HHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2 ZINC000003399551 568895834 /nfs/dbraw/zinc/89/58/34/568895834.db2.gz WEKBASSWXCNUHI-HNNXBMFYSA-N 0 0 412.511 3.985 50 30 HHEARN CC(C)Cn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1ccco1 ZINC000003436718 568902687 /nfs/dbraw/zinc/90/26/87/568902687.db2.gz UMZCWAXXAQJMLX-UHFFFAOYSA-N 0 0 420.498 3.720 50 30 HHEARN C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1cccc(C#N)c1 ZINC000003451819 568905812 /nfs/dbraw/zinc/90/58/12/568905812.db2.gz JVAPMWKVUSUJCZ-GFCCVEGCSA-N 0 0 424.551 3.995 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc2c(cccc2F)s1 ZINC000012681445 568907944 /nfs/dbraw/zinc/90/79/44/568907944.db2.gz HLEGKUCSEBOOLI-UHFFFAOYSA-N 0 0 417.487 3.763 50 30 HHEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCCO2 ZINC000217774750 568911301 /nfs/dbraw/zinc/91/13/01/568911301.db2.gz BHHIWQANUDTQNG-CQSZACIVSA-N 0 0 408.406 3.776 50 30 biogenic HHEARN CNC(=S)N/N=C/c1ccc(OCCCOc2c(C)cccc2C)c(OC)c1 ZINC000004576265 568924864 /nfs/dbraw/zinc/92/48/64/568924864.db2.gz XEHXZPLNQSFHHZ-OEAKJJBVSA-N 0 0 401.532 3.588 50 30 HHEARN C=CCN(CC=C)C(=O)COC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 ZINC000012739663 568926841 /nfs/dbraw/zinc/92/68/41/568926841.db2.gz DEXFMTJEKYNXBY-JOCHJYFZSA-N 0 0 403.482 3.738 50 30 HHEARN C=CCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CC)C2=O)SC1=S ZINC000016730259 568937290 /nfs/dbraw/zinc/93/72/90/568937290.db2.gz NQJJBMGAQOTDQE-SEYXRHQNSA-N 0 0 409.330 3.573 50 30 HHEARN CN(C)N1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@@H](c1ccccc1)CC2=O ZINC000001429713 568939953 /nfs/dbraw/zinc/93/99/53/568939953.db2.gz XVDKCIXFWXDYJZ-MJGOQNOKSA-N 0 0 405.454 3.788 50 30 HHEARN Cc1ccc(NC(=O)N2CCN(c3c(C#N)nnc4ccccc43)CC2)cc1Cl ZINC000084183021 568943016 /nfs/dbraw/zinc/94/30/16/568943016.db2.gz ARFLYGJHYBACAX-UHFFFAOYSA-N 0 0 406.877 3.817 50 30 HHEARN N#Cc1cccnc1N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1 ZINC000059275064 568949126 /nfs/dbraw/zinc/94/91/26/568949126.db2.gz JJRJSKZMOBPRHG-UHFFFAOYSA-N 0 0 421.504 3.919 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(F)c1 ZINC000014944703 568957600 /nfs/dbraw/zinc/95/76/00/568957600.db2.gz KKUUBILUKHOVEW-HMFYCAOWSA-N 0 0 407.441 3.619 50 30 HHEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1 ZINC000004276274 568958143 /nfs/dbraw/zinc/95/81/43/568958143.db2.gz FMTYAJVROJCCLG-ZIAGYGMSSA-N 0 0 403.529 3.539 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1 ZINC000004312667 568961158 /nfs/dbraw/zinc/96/11/58/568961158.db2.gz BNWPGURVQQYTIV-IBGZPJMESA-N 0 0 406.463 3.930 50 30 HHEARN C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)OC ZINC000004318250 568962887 /nfs/dbraw/zinc/96/28/87/568962887.db2.gz FIPSLHZSIRKZAS-UHFFFAOYSA-N 0 0 404.879 3.510 50 30 HHEARN C=CCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004183189 568963426 /nfs/dbraw/zinc/96/34/26/568963426.db2.gz MRPBJNKLKVFMPM-OAQYLSRUSA-N 0 0 413.539 3.643 50 30 HHEARN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC ZINC000006007686 568966259 /nfs/dbraw/zinc/96/62/59/568966259.db2.gz MCQODTNUMRSADS-ATVHPVEESA-N 0 0 412.898 3.965 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2 ZINC000008132284 568976735 /nfs/dbraw/zinc/97/67/35/568976735.db2.gz ZNHYASOLVWRFQJ-OAHLLOKOSA-N 0 0 401.463 3.582 50 30 HHEARN N#Cc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000008150714 568977495 /nfs/dbraw/zinc/97/74/95/568977495.db2.gz BUHJKDYOVWMDBB-UHFFFAOYSA-N 0 0 409.442 3.531 50 30 HHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000008346014 568978509 /nfs/dbraw/zinc/97/85/09/568978509.db2.gz BUUKSFSDYNCLQG-INIZCTEOSA-N 0 0 415.490 3.972 50 30 HHEARN COc1ccccc1NC(=NCCc1c[nH]c2ccccc12)NC(=O)c1cccnc1 ZINC000015728918 568979442 /nfs/dbraw/zinc/97/94/42/568979442.db2.gz XCECEUMERDZBLJ-UHFFFAOYSA-N 0 0 413.481 3.821 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O ZINC000008282448 568987467 /nfs/dbraw/zinc/98/74/67/568987467.db2.gz SELRSLQCVLBBJX-CYBMUJFWSA-N 0 0 410.455 3.610 50 30 HHEARN COC(=O)c1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1 ZINC000006052571 568988321 /nfs/dbraw/zinc/98/83/21/568988321.db2.gz PVVYUTPYPHRHPN-KRWDZBQOSA-N 0 0 400.887 3.802 50 30 HHEARN N#CCc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1 ZINC000008316517 568990195 /nfs/dbraw/zinc/99/01/95/568990195.db2.gz VTBSHKVHFSWGAK-UHFFFAOYSA-N 0 0 406.492 3.891 50 30 HHEARN C=CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl ZINC000008316841 568990532 /nfs/dbraw/zinc/99/05/32/568990532.db2.gz FAQFSFLTZQZSAP-UHFFFAOYSA-N 0 0 403.262 3.849 50 30 HHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(C)c(OC)c3)n2)n[nH]c1=S ZINC000012791177 568996266 /nfs/dbraw/zinc/99/62/66/568996266.db2.gz GXAHDHOEVMKBFN-UHFFFAOYSA-N 0 0 401.517 3.743 50 30 HHEARN CCCCN1C(=O)C[C@@H](C(=O)OCc2ccc(C#N)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000006082927 568996485 /nfs/dbraw/zinc/99/64/85/568996485.db2.gz SCGQUQFRKGJBAK-GGAORHGYSA-N 0 0 406.482 4.000 50 30 HHEARN N#Cc1c(=N)n2c(cc1-c1ccc([N+](=O)[O-])cc1)-c1cc3c(cc1CC2)OCCCO3 ZINC000101370136 569000103 /nfs/dbraw/zinc/00/01/03/569000103.db2.gz HAEGVRJAFIKKKH-UHFFFAOYSA-N 0 0 414.421 3.799 50 30 HHEARN C=CCOc1ccc(CN(C)CN2c3cccc(Br)c3C(=O)C2=O)cc1 ZINC000014189775 569001918 /nfs/dbraw/zinc/00/19/18/569001918.db2.gz JFBJNSRFSOUBHU-UHFFFAOYSA-N 0 0 415.287 3.633 50 30 HHEARN O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(C#Cc2ccccc2)cc1 ZINC000014198796 569002209 /nfs/dbraw/zinc/00/22/09/569002209.db2.gz XSFQCHRGXKMFEA-HSZRJFAPSA-N 0 0 416.546 3.951 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC1=S ZINC000016138345 569005278 /nfs/dbraw/zinc/00/52/78/569005278.db2.gz CGRMEMHDYZZUCJ-UVTDQMKNSA-N 0 0 417.284 3.522 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)N=C1SCC(=O)Nc1ccccc1 ZINC000000625438 569005928 /nfs/dbraw/zinc/00/59/28/569005928.db2.gz MZBCBGYCGNMKKT-HMMYKYKNSA-N 0 0 420.538 3.850 50 30 HHEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)NCc1ccccc1 ZINC000000721923 569006072 /nfs/dbraw/zinc/00/60/72/569006072.db2.gz FSEUCZSIOZMMNV-UHFFFAOYSA-N 0 0 417.538 3.945 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)coc2C)C1=O ZINC000001110414 569006416 /nfs/dbraw/zinc/00/64/16/569006416.db2.gz BZWWDGCRQNCQCD-IBGZPJMESA-N 0 0 404.260 3.652 50 30 HHEARN COc1ccc2cc(CN(C)C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)ccc2c1 ZINC000012856996 569011108 /nfs/dbraw/zinc/01/11/08/569011108.db2.gz VENVWTVHXAUAOC-UHFFFAOYSA-N 0 0 403.482 3.616 50 30 HHEARN CCOC(=O)C1=C2CC(C)(C)[C@H](CCCS(=O)(=O)c3ccccc3)[C@H]2CC1=O ZINC000071786063 569013088 /nfs/dbraw/zinc/01/30/88/569013088.db2.gz XJPDANUWRTVSJC-FUHWJXTLSA-N 0 0 404.528 3.735 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006149729 569015076 /nfs/dbraw/zinc/01/50/76/569015076.db2.gz CTFOSDYBIGIEHS-IBGZPJMESA-N 0 0 410.426 3.982 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000006149717 569015087 /nfs/dbraw/zinc/01/50/87/569015087.db2.gz GYXJYKMCHBFJSW-LJQANCHMSA-N 0 0 410.426 3.982 50 30 HHEARN Cc1cc2c3c(c1)-c1c(ssc1=S)C(C)(C)N3C(=O)/C2=N/NC(N)=S ZINC000006167666 569016104 /nfs/dbraw/zinc/01/61/04/569016104.db2.gz YUHFMGADUZGFED-VCHYOVAHSA-N 0 0 406.583 3.647 50 30 HHEARN CCCCCCCc1ccc([C@H](O)CC[N+](C)(C)CCCS(=O)(=O)[O-])cc1 ZINC000100656360 569016866 /nfs/dbraw/zinc/01/68/66/569016866.db2.gz FUPYROAFYPQUSH-OAQYLSRUSA-O 0 0 400.605 3.977 50 30 HHEARN COc1ccc(C(NC(=O)COc2ccc(C#N)cc2)c2ccc(OC)cc2)cc1 ZINC000012938876 569028102 /nfs/dbraw/zinc/02/81/02/569028102.db2.gz VKVOCJLXAIWETH-UHFFFAOYSA-N 0 0 402.450 3.860 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1 ZINC000006197066 569031434 /nfs/dbraw/zinc/03/14/34/569031434.db2.gz MWKUSLOEFBCAIM-FQEVSTJZSA-N 0 0 421.453 3.543 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000012970078 569039671 /nfs/dbraw/zinc/03/96/71/569039671.db2.gz RRVLTZAFAAMDRA-AZUAARDMSA-N 0 0 411.429 3.592 50 30 HHEARN COc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1OC ZINC000090610479 569042654 /nfs/dbraw/zinc/04/26/54/569042654.db2.gz OJOCEIJRDNQUHT-UHFFFAOYSA-N 0 0 422.403 3.604 50 30 HHEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCCC(=O)N1CCOCC1 ZINC000006457439 569053288 /nfs/dbraw/zinc/05/32/88/569053288.db2.gz RQGNSJYILJJWSY-UHFFFAOYSA-N 0 0 421.444 3.980 50 30 HHEARN O=C(Nc1nnc(N=Cc2ccc([N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000001883229 569056949 /nfs/dbraw/zinc/05/69/49/569056949.db2.gz QLOPXZWMVIHERL-VIZOYTHASA-N 0 0 404.389 3.803 50 30 HHEARN COc1cc(C=NNc2ccccc2)cc(I)c1OCC#N ZINC000006490548 569059843 /nfs/dbraw/zinc/05/98/43/569059843.db2.gz RMXGOPFGHUPDDZ-YBFXNURJSA-N 0 0 407.211 3.648 50 30 HHEARN COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000064473864 569063604 /nfs/dbraw/zinc/06/36/04/569063604.db2.gz XAXGUDBYSXTQII-UHFFFAOYSA-N 0 0 414.509 3.956 50 30 HHEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)N2CCSCC2)CC1 ZINC000064473762 569063896 /nfs/dbraw/zinc/06/38/96/569063896.db2.gz JHWRYHMXIWCSCJ-UHFFFAOYSA-N 0 0 400.935 3.552 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(OC)cc3)c(=O)oc2c1 ZINC000006624053 569075410 /nfs/dbraw/zinc/07/54/10/569075410.db2.gz BERGHNGXQBZZQS-UHFFFAOYSA-N 0 0 421.493 3.966 50 30 biogenic HHEARN CCc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000006719727 569098029 /nfs/dbraw/zinc/09/80/29/569098029.db2.gz SKPPOFJVGGVVNT-UHFFFAOYSA-N 0 0 404.495 3.859 50 30 HHEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167217 569102994 /nfs/dbraw/zinc/10/29/94/569102994.db2.gz WYLCFSJMRMMFLU-DEOSSOPVSA-N 0 0 417.534 3.942 50 30 HHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C2CCCC2)cc1 ZINC000006908240 569178759 /nfs/dbraw/zinc/17/87/59/569178759.db2.gz BWIMNUHOCLGNAV-FQEVSTJZSA-N 0 0 405.450 3.994 50 30 HHEARN C[C@@H](CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000006930611 569183948 /nfs/dbraw/zinc/18/39/48/569183948.db2.gz LTTBNNLCZSFABX-JTQLQIEISA-N 0 0 410.398 3.786 50 30 HHEARN CSc1c(C)c(C#N)c(=O)n(NC(=O)C(c2ccccc2)c2ccccc2)c1C ZINC000006999953 569196942 /nfs/dbraw/zinc/19/69/42/569196942.db2.gz SOVBKKRFWXULKI-UHFFFAOYSA-N 0 0 403.507 3.961 50 30 HHEARN CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000036627740 569212176 /nfs/dbraw/zinc/21/21/76/569212176.db2.gz PXJQRVSUFSKZHB-OAHLLOKOSA-N 0 0 402.520 3.988 50 30 HHEARN O=C(NCCOc1ccc(F)c(F)c1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000170630112 569250656 /nfs/dbraw/zinc/25/06/56/569250656.db2.gz FEIXFGHPOXFPMA-UHFFFAOYSA-N 0 0 406.273 3.870 50 30 HHEARN CCOC(=O)Nc1ccc(NC(=O)Nc2cccc(CN3CCCC3=O)c2)cc1C#N ZINC000089984757 569270937 /nfs/dbraw/zinc/27/09/37/569270937.db2.gz BRQCBKRRJRPIPL-UHFFFAOYSA-N 0 0 421.457 3.893 50 30 HHEARN COc1ccc(N=C2S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C)cc1 ZINC000252592708 569295779 /nfs/dbraw/zinc/29/57/79/569295779.db2.gz BFMMORNCIMBGPN-MRXNPFEDSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1 ZINC000252612978 569300677 /nfs/dbraw/zinc/30/06/77/569300677.db2.gz IYGASNNFQCVNJB-UHFFFAOYSA-N 0 0 406.530 3.728 50 30 HHEARN COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000007717937 569302136 /nfs/dbraw/zinc/30/21/36/569302136.db2.gz UKWZMXFXOAMVDP-SFHVURJKSA-N 0 0 411.527 3.901 50 30 HHEARN N#Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 ZINC000007737527 569304882 /nfs/dbraw/zinc/30/48/82/569304882.db2.gz XIXQAWPCJQDYFS-UHFFFAOYSA-N 0 0 408.845 3.832 50 30 HHEARN Cc1sc2nc(C)n(N=Cc3ccccc3I)c(=O)c2c1C ZINC000252640001 569317788 /nfs/dbraw/zinc/31/77/88/569317788.db2.gz YPGLHUWLRUCOTJ-UHFFFAOYSA-N 0 0 423.279 3.870 50 30 HHEARN COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000253472628 569381598 /nfs/dbraw/zinc/38/15/98/569381598.db2.gz NYNICDLREUMFCK-UHFFFAOYSA-N 0 0 413.477 3.544 50 30 HHEARN CC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)N1 ZINC000000652909 569383998 /nfs/dbraw/zinc/38/39/98/569383998.db2.gz GDQDXDDOYQFKQU-LJQANCHMSA-N 0 0 403.360 3.610 50 30 HHEARN COc1cc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCc1ccccc1F ZINC000011990348 569399262 /nfs/dbraw/zinc/39/92/62/569399262.db2.gz RIFOBUBOCYBURY-NRFANRHFSA-N 0 0 408.433 3.883 50 30 HHEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)c1 ZINC000012418469 569400997 /nfs/dbraw/zinc/40/09/97/569400997.db2.gz XNSHXGYUICQXJA-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nncs2)c1C#N ZINC000012806314 569403658 /nfs/dbraw/zinc/40/36/58/569403658.db2.gz OFNIMFXCZOVTNI-UHFFFAOYSA-N 0 0 401.492 3.746 50 30 HHEARN COc1cc(C#N)ccc1OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000012801611 569403662 /nfs/dbraw/zinc/40/36/62/569403662.db2.gz BZVFELSFXLDGIU-UHFFFAOYSA-N 0 0 401.397 3.984 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(CCO)cc3)c(=O)oc2c1 ZINC000008764871 571114976 /nfs/dbraw/zinc/11/49/76/571114976.db2.gz ZVRRMHKLFWCOCC-UHFFFAOYSA-N 0 0 407.466 3.772 50 30 biogenic HHEARN N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NCCc2ccc(F)cc2)CC1 ZINC000040072390 571152832 /nfs/dbraw/zinc/15/28/32/571152832.db2.gz OTZCNQKLVLNKLN-UHFFFAOYSA-N 0 0 408.433 3.521 50 30 HHEARN Cc1ccc(Nc2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)s2)cc1C ZINC000040114185 571171812 /nfs/dbraw/zinc/17/18/12/571171812.db2.gz ZTPNHPIODBDOBG-UHFFFAOYSA-N 0 0 409.500 3.811 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000040129457 571180523 /nfs/dbraw/zinc/18/05/23/571180523.db2.gz CVSQODKTKNZMPA-UHFFFAOYSA-N 0 0 402.475 3.683 50 30 HHEARN C=CCN1c2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2OCC(C)(C)C1=O ZINC000008958789 571181893 /nfs/dbraw/zinc/18/18/93/571181893.db2.gz OTFZKVVUOJSBBL-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1 ZINC000040130320 571182324 /nfs/dbraw/zinc/18/23/24/571182324.db2.gz KMWBLDOJZWEMAL-GFCCVEGCSA-N 0 0 411.310 3.657 50 30 HHEARN C=CCN1c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2OCC(C)(C)C1=O ZINC000008959580 571183057 /nfs/dbraw/zinc/18/30/57/571183057.db2.gz VIMDVIPIZJRCSH-UHFFFAOYSA-N 0 0 418.449 3.983 50 30 HHEARN Cc1c2c(ccc1OC(=O)N1CCOCC1)C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000008993629 571207862 /nfs/dbraw/zinc/20/78/62/571207862.db2.gz FGIFYOZXZOMAPD-FYJGNVAPSA-N 0 0 418.449 3.934 50 30 HHEARN CC(=O)c1ccc(NC(=O)CN2CCC(COCc3ccc(C#N)cc3)CC2)cc1 ZINC000077191664 571312269 /nfs/dbraw/zinc/31/22/69/571312269.db2.gz NBXPIJZDCNQCGN-UHFFFAOYSA-N 0 0 405.498 3.628 50 30 HHEARN Cc1ccc(-c2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)n2N)cc1 ZINC000003271583 960480989 /nfs/dbraw/zinc/48/09/89/960480989.db2.gz DELCBGQHHFFYHB-DEDYPNTBSA-N 0 0 419.554 3.940 50 30 HHEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCCC)C1=O ZINC000005866763 960792493 /nfs/dbraw/zinc/79/24/93/960792493.db2.gz XKBUHGHZBGSNTP-NTCAYCPXSA-N 0 0 414.556 3.602 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000006904980 960952346 /nfs/dbraw/zinc/95/23/46/960952346.db2.gz NISSWAMEIZADJU-LFYBBSHMSA-N 0 0 407.382 3.966 50 30 HHEARN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O ZINC000012200406 962252445 /nfs/dbraw/zinc/25/24/45/962252445.db2.gz IYEYDWDCXKXVJP-HSZRJFAPSA-N 0 0 409.486 3.562 50 30 HHEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccco2)n1C ZINC000012279654 962266903 /nfs/dbraw/zinc/26/69/03/962266903.db2.gz JKPLDVZYQCSSEU-OAHLLOKOSA-N 0 0 402.907 3.967 50 30 HHEARN CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1OCC(=O)N(C)C ZINC000013058297 962362381 /nfs/dbraw/zinc/36/23/81/962362381.db2.gz RBJQPSGANOLIQE-BJMVGYQFSA-N 0 0 403.862 3.807 50 30 HHEARN COc1ccc(CCNC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1OC ZINC000018062489 963259140 /nfs/dbraw/zinc/25/91/40/963259140.db2.gz YSRONXZYDOACAX-UHFFFAOYSA-N 0 0 424.522 3.672 50 30 HHEARN O=C(CC1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)NCc1ccccc1 ZINC000018077907 963262144 /nfs/dbraw/zinc/26/21/44/963262144.db2.gz WRMWRIUSHBCYOF-HNNXBMFYSA-N 0 0 407.417 3.631 50 30 HHEARN CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1nc[nH]n1 ZINC000022018785 963578184 /nfs/dbraw/zinc/57/81/84/963578184.db2.gz HUWLNVNYFRMEKG-CHRNVFDFSA-N 0 0 416.532 3.588 50 30 HHEARN CCN1C/C(=C\c2ccc(NC(C)=O)cc2)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)C1 ZINC000035077739 966417502 /nfs/dbraw/zinc/41/75/02/966417502.db2.gz KPDYYDBJYHMKQL-JFMUQQRKSA-N 0 0 417.509 3.975 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)/C=C\c3ccc(Br)s3)CC2)cc1 ZINC000096585417 969047156 /nfs/dbraw/zinc/04/71/56/969047156.db2.gz XMRZUKHPONURRS-VURMDHGXSA-N 0 0 416.344 3.740 50 30 HHEARN CCOc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(Cl)c1OCC(=O)N(C)C ZINC000096930463 969057091 /nfs/dbraw/zinc/05/70/91/969057091.db2.gz XPJXMQJGFMEVFI-CAOOACKPSA-N 0 0 417.845 3.528 50 30 HHEARN O=C(/C=C\c1cnc2ccc(Br)cn12)c1ccc(N2CCOCC2)cc1 ZINC000098012559 969186285 /nfs/dbraw/zinc/18/62/85/969186285.db2.gz APMZOHHNTUPFOX-SREVYHEPSA-N 0 0 412.287 3.830 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1 ZINC000102787673 969198890 /nfs/dbraw/zinc/19/88/90/969198890.db2.gz YDPHMICYYKPEAV-OQKWZONESA-N 0 0 409.870 3.544 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000103436529 969200104 /nfs/dbraw/zinc/20/01/04/969200104.db2.gz XZMJUNARTYWBNP-CJLVFECKSA-N 0 0 410.539 3.965 50 30 HHEARN C[C@@H](NC(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)c1ccccc1 ZINC000104591101 969203443 /nfs/dbraw/zinc/20/34/43/969203443.db2.gz KAUQXQQUEMVBQX-XMXAVACDSA-N 0 0 420.387 3.778 50 30 HHEARN C/C(=C\C(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F ZINC000221678128 970099089 /nfs/dbraw/zinc/09/90/89/970099089.db2.gz IHMDHLNDNUOASR-DXMRDYEFSA-N 0 0 423.419 3.563 50 30 HHEARN N#CC(C#N)=c1sc(=Cc2ccc(-c3ccccc3Cl)s2)c(=O)n1C1CC1 ZINC000254293871 970569817 /nfs/dbraw/zinc/56/98/17/970569817.db2.gz PJZHRGZTMKKHHP-UHFFFAOYSA-N 0 0 409.923 3.653 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 ZINC000254402676 970572129 /nfs/dbraw/zinc/57/21/29/970572129.db2.gz IBCVVLREJSTTMP-KSSFIOAISA-N 0 0 409.964 3.665 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12 ZINC000254402669 970572274 /nfs/dbraw/zinc/57/22/74/970572274.db2.gz IBCVVLREJSTTMP-KBXCAEBGSA-N 0 0 409.964 3.665 50 30 HHEARN Cc1c(NN=C(C#N)c2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C ZINC000254484477 970573026 /nfs/dbraw/zinc/57/30/26/970573026.db2.gz BNUBQYYZKUZEIR-UHFFFAOYSA-N 0 0 414.494 3.948 50 30 HHEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC[C@H](C)c1ccccc1 ZINC000254566730 970575173 /nfs/dbraw/zinc/57/51/73/970575173.db2.gz MAKUUJWVJWIQDZ-HNNXBMFYSA-N 0 0 404.492 3.827 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1 ZINC000254606782 970575583 /nfs/dbraw/zinc/57/55/83/970575583.db2.gz JSYSIHPCWGPBTD-RTBURBONSA-N 0 0 414.552 3.527 50 30 HHEARN O=S(=O)(NN=Cc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000254740599 970577848 /nfs/dbraw/zinc/57/78/48/970577848.db2.gz WUCGXOPDEAGWME-UHFFFAOYSA-N 0 0 418.110 3.524 50 30 HHEARN CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254804102 970580149 /nfs/dbraw/zinc/58/01/49/970580149.db2.gz NEDYYSGWPQXVJU-UHFFFAOYSA-N 0 0 422.507 3.815 50 30 HHEARN Cn1c(Cl)c(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)c2ccccc21 ZINC000254826613 970580392 /nfs/dbraw/zinc/58/03/92/970580392.db2.gz FUHLQJYDPNLTML-UHFFFAOYSA-N 0 0 421.913 3.988 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C\c1cc(Cl)c2c(c1)OCCCO2 ZINC000254818123 970580419 /nfs/dbraw/zinc/58/04/19/970580419.db2.gz HSHZLJFXBCQZAV-GJMCSBQKSA-N 0 0 420.893 3.501 50 30 HHEARN Cc1ccc(C)c(N=C2SCCCN2C(=O)c2nn(C)c(=O)c3ccccc32)c1 ZINC000254870115 970581083 /nfs/dbraw/zinc/58/10/83/970581083.db2.gz XNJDKDXYMIDPHD-UHFFFAOYSA-N 0 0 406.511 3.817 50 30 HHEARN COc1ccc(C)cc1N=C1SCCCN1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254874079 970581462 /nfs/dbraw/zinc/58/14/62/970581462.db2.gz CSVFOPWZEYJLTA-UHFFFAOYSA-N 0 0 422.510 3.517 50 30 HHEARN Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=S)NC1CCCCC1 ZINC000254840375 970581587 /nfs/dbraw/zinc/58/15/87/970581587.db2.gz COZQOLJQRBAOMY-UHFFFAOYSA-N 0 0 410.591 3.912 50 30 HHEARN c1[nH]c2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004199554 132273063 /nfs/dbraw/zinc/27/30/63/132273063.db2.gz HIHIGEUVECSANJ-LFVJCYFKSA-N 0 0 404.522 3.780 50 30 HHEARN CCCCCCCNC(=O)c1ccc(N2CCC3(CC2)OCCO3)c([N+](=O)[O-])c1 ZINC000008682966 132332189 /nfs/dbraw/zinc/33/21/89/132332189.db2.gz DYPVSPFEZVHKNK-UHFFFAOYSA-N 0 0 405.495 3.638 50 30 HHEARN COC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)N[C@H]1c1ccc(OC(F)F)cc1 ZINC000011561901 132348348 /nfs/dbraw/zinc/34/83/48/132348348.db2.gz RWUKCGOMIYLBKQ-SFHVURJKSA-N 0 0 413.380 3.878 50 30 HHEARN CC(=O)c1ccc(N2CSc3nc(-c4ccc(F)cc4)c(C#N)c(=O)n3C2)cc1 ZINC000012321086 132358481 /nfs/dbraw/zinc/35/84/81/132358481.db2.gz WOHZOEHCVROQSW-UHFFFAOYSA-N 0 0 406.442 3.651 50 30 HHEARN CC(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C#N)CC2)cc1 ZINC000012552410 132363205 /nfs/dbraw/zinc/36/32/05/132363205.db2.gz CSTPGPJRTXMBQV-UHFFFAOYSA-N 0 0 403.935 3.846 50 30 HHEARN CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21 ZINC000106171011 517804609 /nfs/dbraw/zinc/80/46/09/517804609.db2.gz HNDPMLFETDRIHF-NLWGTHIKSA-N 0 0 410.562 3.626 50 30 HHEARN C#CCN1c2cc(F)ccc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032095157 518270046 /nfs/dbraw/zinc/27/00/46/518270046.db2.gz WSSMYQLIGRNQRW-QHCPKHFHSA-N 0 0 400.413 3.577 50 30 HHEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1 ZINC000012598870 518289701 /nfs/dbraw/zinc/28/97/01/518289701.db2.gz VSMLQLADTFEEDY-GOSISDBHSA-N 0 0 418.518 3.756 50 30 HHEARN C=C(C)CN1CCN(c2c3ccccc3n(-c3ccccc3)c(=O)c2[N+](=O)[O-])CC1 ZINC000055501564 518607184 /nfs/dbraw/zinc/60/71/84/518607184.db2.gz OKNMIXRGRSNFIX-UHFFFAOYSA-N 0 0 404.470 3.597 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1 ZINC000024451399 518790353 /nfs/dbraw/zinc/79/03/53/518790353.db2.gz PGFSVOQOGLSBBZ-UHFFFAOYSA-N 0 0 404.557 3.797 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)SC1=S ZINC000033692927 518833806 /nfs/dbraw/zinc/83/38/06/518833806.db2.gz KBAQOQMORQUDEX-GXDHUFHOSA-N 0 0 416.509 3.923 50 30 HHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(OCC)cc4)on3)cc21 ZINC000032593401 518836025 /nfs/dbraw/zinc/83/60/25/518836025.db2.gz UOWQRWKGZNTGGQ-UHFFFAOYSA-N 0 0 419.437 3.904 50 30 HHEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1 ZINC000024099095 518852172 /nfs/dbraw/zinc/85/21/72/518852172.db2.gz PPCRIEKOSQTJSE-OPAMFIHVSA-N 0 0 423.513 3.693 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O ZINC000033320896 518872357 /nfs/dbraw/zinc/87/23/57/518872357.db2.gz GYQDGLPUFPGBLF-UXHICEINSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)c(C)c2)CC1=O ZINC000033320900 518872544 /nfs/dbraw/zinc/87/25/44/518872544.db2.gz XRYJUVBFGFECFD-UXHICEINSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O ZINC000016903081 518873267 /nfs/dbraw/zinc/87/32/67/518873267.db2.gz NVWOUTJNJBQBIU-UXHICEINSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc2OCC(C)(C)C1=O ZINC000009167291 518876012 /nfs/dbraw/zinc/87/60/12/518876012.db2.gz MSRIUUKHCBZQKB-UHFFFAOYSA-N 0 0 418.490 3.705 50 30 HHEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1 ZINC000033310244 518918354 /nfs/dbraw/zinc/91/83/54/518918354.db2.gz LCCKLDJYNKMIQY-QGZVFWFLSA-N 0 0 421.501 3.877 50 30 HHEARN C=CCNC(=O)c1ccc(Nc2cc(CCC)nc3nc(-c4cccnc4)nn32)cc1 ZINC000064791561 518935729 /nfs/dbraw/zinc/93/57/29/518935729.db2.gz LMOFBPHXLCJEMQ-UHFFFAOYSA-N 0 0 413.485 3.798 50 30 HHEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br ZINC000031710782 518941353 /nfs/dbraw/zinc/94/13/53/518941353.db2.gz IHRNHPDFGDNMIM-LBPRGKRZSA-N 0 0 421.266 3.910 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000028290263 518972948 /nfs/dbraw/zinc/97/29/48/518972948.db2.gz ACUPXOLAVISWCU-NRFANRHFSA-N 0 0 424.522 3.796 50 30 HHEARN C=CCSc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000023409227 519081726 /nfs/dbraw/zinc/08/17/26/519081726.db2.gz UUUUZVKOMHOMJH-UHFFFAOYSA-N 0 0 406.555 3.659 50 30 HHEARN C=CCSc1nnc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)s1 ZINC000021351780 519089535 /nfs/dbraw/zinc/08/95/35/519089535.db2.gz BCBKANDTQJDXIK-UHFFFAOYSA-N 0 0 424.301 3.937 50 30 HHEARN C=CCc1ccccc1OC[C@H](O)Cn1cnc2c1ncnc2NCc1ccccc1 ZINC000069489118 519147068 /nfs/dbraw/zinc/14/70/68/519147068.db2.gz BTXXXPQYPDUTRT-HXUWFJFHSA-N 0 0 415.497 3.607 50 30 HHEARN C=CCn1c(-c2occc2C)nn(CN2Cc3ccccc3C[C@@H]2C(=O)OC)c1=S ZINC000035515144 519150027 /nfs/dbraw/zinc/15/00/27/519150027.db2.gz HEXRYGUCKFYCJX-GOSISDBHSA-N 0 0 424.526 3.726 50 30 HHEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)NCc2c(F)cccc2F)c1 ZINC000009663202 519283010 /nfs/dbraw/zinc/28/30/10/519283010.db2.gz OYAXOOHXQUDSJP-UHFFFAOYSA-N 0 0 420.419 3.533 50 30 HHEARN CC(=O)C1=C(OC(=O)c2ccco2)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000020893926 519370582 /nfs/dbraw/zinc/37/05/82/519370582.db2.gz MXZVIOZWDWBNHJ-UHFFFAOYSA-N 0 0 423.446 3.599 50 30 HHEARN CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000020573495 519458329 /nfs/dbraw/zinc/45/83/29/519458329.db2.gz CDSSYFXFQZZHEM-UHFFFAOYSA-N 0 0 402.542 3.993 50 30 HHEARN CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnnn1-c1ccc(C)cc1 ZINC000033345262 520397063 /nfs/dbraw/zinc/39/70/63/520397063.db2.gz VEOOCUQEWHQPGM-LTGZKZEYSA-N 0 0 416.894 3.705 50 30 HHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(O)ccc2O)C1=O ZINC000036257827 520535734 /nfs/dbraw/zinc/53/57/34/520535734.db2.gz DIYXIDDJOINPBM-GZTJUZNOSA-N 0 0 413.451 3.650 50 30 HHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020610933 520741725 /nfs/dbraw/zinc/74/17/25/520741725.db2.gz HMTZTHPKFKUEJG-UNOMPAQXSA-N 0 0 413.470 3.876 50 30 biogenic HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000019774530 520823601 /nfs/dbraw/zinc/82/36/01/520823601.db2.gz PFUPXITXGPXMHX-QFIPXVFZSA-N 0 0 404.466 3.672 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1C ZINC000102708186 520852505 /nfs/dbraw/zinc/85/25/05/520852505.db2.gz QTMWRVLDYMLJGZ-MRJHHRETSA-N 0 0 424.497 3.637 50 30 HHEARN COCCn1c2ccccc2nc1SCC(=O)N(C)C1(C#N)CCC(C)CC1 ZINC000008710119 522075636 /nfs/dbraw/zinc/07/56/36/522075636.db2.gz ZOEZMGJXRQORLO-UHFFFAOYSA-N 0 0 400.548 3.706 50 30 HHEARN CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccco1)CC2 ZINC000033467759 522667751 /nfs/dbraw/zinc/66/77/51/522667751.db2.gz GXGGKRHOVUZRQG-PEZBUJJGSA-N 0 0 415.449 3.843 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC ZINC000001107215 522877848 /nfs/dbraw/zinc/87/78/48/522877848.db2.gz GQTAKHZAYOMMGM-KRWDZBQOSA-N 0 0 406.276 3.599 50 30 HHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000036257135 522894874 /nfs/dbraw/zinc/89/48/74/522894874.db2.gz VIPWMSOEJDKZRO-XNTDXEJSSA-N 0 0 401.415 3.693 50 30 HHEARN COCc1cc(C)nc(N=NCc2cc(Br)c(OC)cc2OC)c1C#N ZINC000032116950 522916460 /nfs/dbraw/zinc/91/64/60/522916460.db2.gz LHCWFSSNFOQCPD-NKVSQWTQSA-N 0 0 419.279 3.634 50 30 HHEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000006786458 522918657 /nfs/dbraw/zinc/91/86/57/522918657.db2.gz IMRGRLGJYXHSTJ-HXUWFJFHSA-N 0 0 405.406 3.772 50 30 HHEARN COC(=O)CSCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 ZINC000328589937 523242367 /nfs/dbraw/zinc/24/23/67/523242367.db2.gz UXVLAGYRQZDWDT-UHFFFAOYSA-N 0 0 416.322 3.852 50 30 HHEARN CN(Cc1cccc(C#N)c1)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 ZINC000044485544 523294548 /nfs/dbraw/zinc/29/45/48/523294548.db2.gz PESPJYIFIXRPPX-UHFFFAOYSA-N 0 0 404.491 3.804 50 30 HHEARN CCn1nc(C)c(-c2cc(C(=O)Nc3ccc(CC#N)cc3)c3cnn(C)c3n2)c1C ZINC000036616431 523621574 /nfs/dbraw/zinc/62/15/74/523621574.db2.gz IJKYJBQOSULAAA-UHFFFAOYSA-N 0 0 413.485 3.787 50 30 HHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cccc(OC)c2)c1C ZINC000032973196 523635553 /nfs/dbraw/zinc/63/55/53/523635553.db2.gz QOOYHBFLYATDDV-UHFFFAOYSA-N 0 0 419.529 3.969 50 30 HHEARN Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1 ZINC000100902424 524159177 /nfs/dbraw/zinc/15/91/77/524159177.db2.gz SCCVBVDBZZPXOQ-GFGLJSBJSA-N 0 0 420.943 3.564 50 30 HHEARN Cc1cc(C)nc(NC(=N)N(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)n1 ZINC000018155828 524575609 /nfs/dbraw/zinc/57/56/09/524575609.db2.gz JKBAOOOCMHJDER-UHFFFAOYSA-N 0 0 409.515 3.552 50 30 HHEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C#N)cnn32)cc1 ZINC000040268720 525385495 /nfs/dbraw/zinc/38/54/95/525385495.db2.gz VJWDUIPKPAMEEL-NRFANRHFSA-N 0 0 415.453 3.700 50 30 HHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2c1 ZINC000044166843 525682307 /nfs/dbraw/zinc/68/23/07/525682307.db2.gz MNWDAHPOAGLUOM-UHFFFAOYSA-N 0 0 414.509 3.956 50 30 HHEARN C[C@@]1(c2cc(F)ccc2F)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O ZINC000022224613 525887648 /nfs/dbraw/zinc/88/76/48/525887648.db2.gz SYLLTOYHXLGBNU-KRWDZBQOSA-N 0 0 406.257 3.628 50 30 HHEARN Cc1noc(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3cccc(Cl)c3)cc2)n1 ZINC000022989430 526449804 /nfs/dbraw/zinc/44/98/04/526449804.db2.gz FUQJYMYZCARYRE-UHFFFAOYSA-N 0 0 424.844 3.802 50 30 HHEARN Cc1oc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N1CCCCC1 ZINC000040286949 526753023 /nfs/dbraw/zinc/75/30/23/526753023.db2.gz WVUNZURZTFDZPZ-UHFFFAOYSA-N 0 0 418.519 3.670 50 30 HHEARN N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccc(Br)cc2F)CC1 ZINC000032827789 526785925 /nfs/dbraw/zinc/78/59/25/526785925.db2.gz WCRJNIYPCXEQII-UHFFFAOYSA-N 0 0 405.271 3.647 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1cccc(F)c1 ZINC000032973749 527622001 /nfs/dbraw/zinc/62/20/01/527622001.db2.gz OAKWUFKKFKBMBD-UHFFFAOYSA-N 0 0 411.456 3.756 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000000626405 557022751 /nfs/dbraw/zinc/02/27/51/557022751.db2.gz QXRVWQFDFHBSRE-UZUQRXQVSA-N 0 0 419.477 3.935 50 30 HHEARN N#Cc1c2c(sc1/N=C/c1cccn1-c1ccc(S(N)(=O)=O)cc1)CCCC2 ZINC000000678082 557054125 /nfs/dbraw/zinc/05/41/25/557054125.db2.gz XQSPACMEHLOYFG-YDZHTSKRSA-N 0 0 410.524 3.687 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000000836126 557096445 /nfs/dbraw/zinc/09/64/45/557096445.db2.gz TYLKDVCGOAPAML-INIZCTEOSA-N 0 0 417.215 3.846 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000836121 557096495 /nfs/dbraw/zinc/09/64/95/557096495.db2.gz FJVQIMJEJXUNJW-MRXNPFEDSA-N 0 0 417.215 3.846 50 30 HHEARN COc1ccc(Br)cc1/C=N/N1CCN(c2ccccc2OC)CC1 ZINC000000946030 557122793 /nfs/dbraw/zinc/12/27/93/557122793.db2.gz KHFWSJLQSRIXJN-KGENOOAVSA-N 0 0 404.308 3.622 50 30 HHEARN COc1cccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(Br)cc2)c1 ZINC000001220780 557248467 /nfs/dbraw/zinc/24/84/67/557248467.db2.gz DETFQSRLQYWBCC-QGZVFWFLSA-N 0 0 402.244 3.947 50 30 HHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC ZINC000002055346 557302471 /nfs/dbraw/zinc/30/24/71/557302471.db2.gz DDRAPBWIUAMBCC-OAQYLSRUSA-N 0 0 413.514 3.879 50 30 HHEARN CCOC(=O)C(=NNc1ccccc1)C(=O)CSc1ccc(C(F)(F)F)cn1 ZINC000002154448 557320142 /nfs/dbraw/zinc/32/01/42/557320142.db2.gz VAPKTFKASLZGSH-LFVJCYFKSA-N 0 0 411.405 3.793 50 30 HHEARN COc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2[N+](=O)[O-])cc1OC ZINC000002193772 557325489 /nfs/dbraw/zinc/32/54/89/557325489.db2.gz BNDDPQPWKISGFC-YVUBOPQPSA-N 0 0 411.443 3.707 50 30 HHEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc21 ZINC000002253602 557331661 /nfs/dbraw/zinc/33/16/61/557331661.db2.gz QKWVETZXEMGCHA-JFLMPSFJSA-N 0 0 415.501 3.754 50 30 HHEARN COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OC ZINC000002597285 557359117 /nfs/dbraw/zinc/35/91/17/557359117.db2.gz CUTNTQFMSBPNGS-UITAMQMPSA-N 0 0 421.281 3.642 50 30 HHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 ZINC000002775510 557385183 /nfs/dbraw/zinc/38/51/83/557385183.db2.gz GOFSVBPCVQNJBW-NRFANRHFSA-N 0 0 413.514 3.966 50 30 HHEARN Cc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000003097440 557446233 /nfs/dbraw/zinc/44/62/33/557446233.db2.gz TXEMFCVFFIBQEL-HZHRSRAPSA-N 0 0 408.479 3.835 50 30 HHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000003630908 557495161 /nfs/dbraw/zinc/49/51/61/557495161.db2.gz TWMAGIJXGXMLPB-ZDUSSCGKSA-N 0 0 418.316 3.819 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000003631460 557495424 /nfs/dbraw/zinc/49/54/24/557495424.db2.gz UJNPDSQLJPFCOY-XNAIMREJSA-N 0 0 417.889 3.516 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1 ZINC000004261214 557532993 /nfs/dbraw/zinc/53/29/93/557532993.db2.gz IKIOWUKNDOBQOJ-OEAKJJBVSA-N 0 0 412.442 3.666 50 30 HHEARN N=C(NOC(=O)c1cccs1)c1nccnc1Oc1cccc(C(F)(F)F)c1 ZINC000004362525 557546774 /nfs/dbraw/zinc/54/67/74/557546774.db2.gz DMPHPSHGWNYPAH-UHFFFAOYSA-N 0 0 408.361 3.827 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c(OC)c1 ZINC000004716074 557586092 /nfs/dbraw/zinc/58/60/92/557586092.db2.gz CBFWWQCWCPJSDF-QGZVFWFLSA-N 0 0 400.504 3.675 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1C ZINC000004765106 557596166 /nfs/dbraw/zinc/59/61/66/557596166.db2.gz BDVMCORHCJYCBE-WNYOCNMUSA-N 0 0 411.498 3.560 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1 ZINC000004766987 557596251 /nfs/dbraw/zinc/59/62/51/557596251.db2.gz VMUJPIKXVDBYJJ-DQNAHFDYSA-N 0 0 417.527 3.621 50 30 HHEARN COc1cc(Br)c([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000004912490 557612843 /nfs/dbraw/zinc/61/28/43/557612843.db2.gz KDIWQPRGYNIYFK-NSHDSACASA-N 0 0 408.292 3.713 50 30 HHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000004915243 557613654 /nfs/dbraw/zinc/61/36/54/557613654.db2.gz FMTYPUJNVVCXDJ-WMZOPIPTSA-N 0 0 407.466 3.717 50 30 HHEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1cccc([N+](=O)[O-])c1 ZINC000004997037 557622723 /nfs/dbraw/zinc/62/27/23/557622723.db2.gz UDJXSUBGDFHACB-PCLIKHOPSA-N 0 0 424.509 3.597 50 30 HHEARN C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccccc1OC ZINC000005048126 557629632 /nfs/dbraw/zinc/62/96/32/557629632.db2.gz SSDXNXKFOMOXIA-WZFXERHHSA-N 0 0 409.511 3.766 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)ccc1O ZINC000005445631 557654191 /nfs/dbraw/zinc/65/41/91/557654191.db2.gz QCDYLNIOAOLICA-FQEVSTJZSA-N 0 0 402.406 3.579 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005817921 557676318 /nfs/dbraw/zinc/67/63/18/557676318.db2.gz URDNHOLFMKVITJ-UYAOXDASSA-N 0 0 411.429 3.592 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1 ZINC000006621779 557710636 /nfs/dbraw/zinc/71/06/36/557710636.db2.gz GMQGMELXLNGIBD-BTYIYWSLSA-N 0 0 407.466 3.625 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006813813 557724690 /nfs/dbraw/zinc/72/46/90/557724690.db2.gz DCAYZFRMBMTTFG-LJQANCHMSA-N 0 0 401.378 3.773 50 30 HHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC ZINC000006820445 557725179 /nfs/dbraw/zinc/72/51/79/557725179.db2.gz DZLZNRHWMOXNJE-ZIAGYGMSSA-N 0 0 413.495 3.778 50 30 HHEARN N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1ccc(Cl)cc1 ZINC000006975022 557732017 /nfs/dbraw/zinc/73/20/17/557732017.db2.gz BJTLUIVRTUGQKN-UHFFFAOYSA-N 0 0 418.074 3.998 50 30 HHEARN N=C(NOC(=O)COc1ccc(Br)cc1Cl)c1ccc(Cl)cc1 ZINC000006975023 557732126 /nfs/dbraw/zinc/73/21/26/557732126.db2.gz SFNWEYHPADZXKV-UHFFFAOYSA-N 0 0 418.074 3.998 50 30 HHEARN Cc1nn(C)cc1C(=O)C1C(C(F)(F)F)=Nc2ncnn2[C@@H]1c1ccc(Cl)cc1 ZINC000002731631 557754479 /nfs/dbraw/zinc/75/44/79/557754479.db2.gz KMPHSWIXNNAQBQ-CQSZACIVSA-N 0 0 422.798 3.688 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000097385901 557771606 /nfs/dbraw/zinc/77/16/06/557771606.db2.gz QYIWLYVPXGBCQA-YFHOEESVSA-N 0 0 411.439 3.602 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000008827517 557810954 /nfs/dbraw/zinc/81/09/54/557810954.db2.gz HFYLXCZOPNBZRR-IBGZPJMESA-N 0 0 420.421 3.783 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3)C2)c(OC)c1 ZINC000008995513 557818064 /nfs/dbraw/zinc/81/80/64/557818064.db2.gz PTBOGLXAAOWGJC-OYHNWAKOSA-N 0 0 402.454 3.711 50 30 HHEARN C[C@H]1CCN(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2S1 ZINC000022781777 557820852 /nfs/dbraw/zinc/82/08/52/557820852.db2.gz BETPKBGUTBAKML-IBGZPJMESA-N 0 0 420.582 3.593 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Br)c1 ZINC000009339529 557837909 /nfs/dbraw/zinc/83/79/09/557837909.db2.gz TUYZKAHKCXUXHE-OAHLLOKOSA-N 0 0 422.300 3.735 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000019770140 558279236 /nfs/dbraw/zinc/27/92/36/558279236.db2.gz RWXXNOBIUKOFAW-SBUREZEXSA-N 0 0 419.477 3.935 50 30 HHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC ZINC000019770480 558279368 /nfs/dbraw/zinc/27/93/68/558279368.db2.gz WBTYEFXDTNTMAF-HXUWFJFHSA-N 0 0 401.528 3.959 50 30 HHEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000020028822 558323064 /nfs/dbraw/zinc/32/30/64/558323064.db2.gz HYPUTOJLNCCZPD-HXUWFJFHSA-N 0 0 414.933 3.803 50 30 HHEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1 ZINC000012195195 558349166 /nfs/dbraw/zinc/34/91/66/558349166.db2.gz VTELDJRYVDPNLH-AXMNZLFYSA-N 0 0 420.494 3.760 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccco1 ZINC000020375136 558358821 /nfs/dbraw/zinc/35/88/21/558358821.db2.gz LETWJWVCPVBTPB-WAIKUNEKSA-N 0 0 406.482 3.880 50 30 HHEARN Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCOCC3)c3ccccc23)cc1 ZINC000020533230 558384153 /nfs/dbraw/zinc/38/41/53/558384153.db2.gz CMPJKITVKSXEMH-NEQMZLFVSA-N 0 0 404.510 3.539 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000012417613 558402641 /nfs/dbraw/zinc/40/26/41/558402641.db2.gz SMSXCNSRDBBQBP-JDNHERCYSA-N 0 0 408.380 3.582 50 30 HHEARN COc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c(OC)c1OC ZINC000012561023 558428084 /nfs/dbraw/zinc/42/80/84/558428084.db2.gz YTUOONGMAKUCRO-OEAKJJBVSA-N 0 0 403.910 3.518 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)c1 ZINC000012631513 558442086 /nfs/dbraw/zinc/44/20/86/558442086.db2.gz BGOUJHKTLDWGDB-GLEDVZQVSA-N 0 0 413.499 3.684 50 30 HHEARN CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC1(C#N)CCCCC1 ZINC000012975936 558491424 /nfs/dbraw/zinc/49/14/24/558491424.db2.gz JDWSQESELXWKSX-UHFFFAOYSA-N 0 0 416.543 3.893 50 30 HHEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000004422756 558533990 /nfs/dbraw/zinc/53/39/90/558533990.db2.gz ZABNQQJHHCFYIA-ZMOGYAJESA-N 0 0 421.501 3.804 50 30 HHEARN C=CCn1c2ccccc2nc1SCC(=O)NCC(=O)Nc1cccc(C)c1C ZINC000004485687 558603814 /nfs/dbraw/zinc/60/38/14/558603814.db2.gz UOOXUJPPGSKXBO-UHFFFAOYSA-N 0 0 408.527 3.686 50 30 HHEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000025686582 558647891 /nfs/dbraw/zinc/64/78/91/558647891.db2.gz UCWSAKJBALMKIF-UHFFFAOYSA-N 0 0 417.534 3.732 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(Cl)cc1Cl ZINC000015554019 558743585 /nfs/dbraw/zinc/74/35/85/558743585.db2.gz OTAYEMMXYAPPOU-UHFFFAOYSA-N 0 0 412.298 3.716 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1OC ZINC000015659972 558748063 /nfs/dbraw/zinc/74/80/63/558748063.db2.gz HDTARIFGHXVREB-LASGFXPTSA-N 0 0 403.891 3.521 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000015830554 558755260 /nfs/dbraw/zinc/75/52/60/558755260.db2.gz ZLTHJNBNGLAJKR-KSFYIVLOSA-N 0 0 402.454 3.711 50 30 HHEARN N#Cc1ccc(N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)o1 ZINC000072307768 558766787 /nfs/dbraw/zinc/76/67/87/558766787.db2.gz ORFYZKJTPXDYPF-UHFFFAOYSA-N 0 0 412.799 3.584 50 30 HHEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)c1 ZINC000016749888 558804463 /nfs/dbraw/zinc/80/44/63/558804463.db2.gz RHBOKUUSUNKTFL-GOSISDBHSA-N 0 0 401.484 3.762 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000017015067 558811598 /nfs/dbraw/zinc/81/15/98/558811598.db2.gz QJIUIIHOJHPTEO-RDTXWAMCSA-N 0 0 424.884 3.824 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1 ZINC000017160093 558824401 /nfs/dbraw/zinc/82/44/01/558824401.db2.gz FPQMJVZCLBWXDE-IBGZPJMESA-N 0 0 423.494 3.622 50 30 HHEARN CCOC(=O)Cc1ccc(/N=C2/c3ccccc3N(CN3CCC(C)CC3)C2=O)cc1 ZINC000004594043 558831701 /nfs/dbraw/zinc/83/17/01/558831701.db2.gz DIDFHONGYQGADI-LCUIJRPUSA-N 0 0 419.525 3.949 50 30 HHEARN COc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccc(Br)cc2)S1 ZINC000018209050 558833552 /nfs/dbraw/zinc/83/35/52/558833552.db2.gz GPARCQKSMNKFBX-YODDIOPGSA-N 0 0 418.316 3.622 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3OC)C2)cc1 ZINC000018222934 558834164 /nfs/dbraw/zinc/83/41/64/558834164.db2.gz AQOJRIXMLFYRIZ-NYHFZMIOSA-N 0 0 402.454 3.711 50 30 HHEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2ccccc2O)s1 ZINC000004599278 558835046 /nfs/dbraw/zinc/83/50/46/558835046.db2.gz QVRCDWFAEXYNKZ-ZVBGSRNCSA-N 0 0 408.395 3.976 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O ZINC000097954731 558865464 /nfs/dbraw/zinc/86/54/64/558865464.db2.gz YSMUJBNPEYWMDD-UHFFFAOYSA-N 0 0 409.534 3.717 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O ZINC000097954235 558865572 /nfs/dbraw/zinc/86/55/72/558865572.db2.gz IRPDYEVQQWUKNS-GOSISDBHSA-N 0 0 423.561 3.963 50 30 HHEARN COC(=O)/C=C1/S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004699813 558907637 /nfs/dbraw/zinc/90/76/37/558907637.db2.gz XAFGVYACSTZPFE-HBAVDNSESA-N 0 0 402.422 3.653 50 30 HHEARN NC(=NOCC(=O)NCc1cccc(Cl)c1)c1ccccc1OCc1ccccc1 ZINC000058198354 558911180 /nfs/dbraw/zinc/91/11/80/558911180.db2.gz LSIJZNZZDPGNDJ-UHFFFAOYSA-N 0 0 423.900 3.872 50 30 HHEARN N#CCCN(Cc1ccco1)C(=O)CSc1n[nH]c(C=Cc2ccc(F)cc2)n1 ZINC000098003822 559016630 /nfs/dbraw/zinc/01/66/30/559016630.db2.gz UGFYDHJPJAGPAQ-TWGQIWQCSA-N 0 0 411.462 3.742 50 30 HHEARN Cc1nnc(=O)[nH]c1NN=Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000004749526 559047503 /nfs/dbraw/zinc/04/75/03/559047503.db2.gz XXFWMQDTXKDGBA-ZVBGSRNCSA-N 0 0 404.257 3.805 50 30 HHEARN N#Cc1ccc(OCCOC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000011458681 559077099 /nfs/dbraw/zinc/07/70/99/559077099.db2.gz QAZZISYKOYTUED-SFHVURJKSA-N 0 0 412.873 3.686 50 30 HHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1F ZINC000100193021 559131692 /nfs/dbraw/zinc/13/16/92/559131692.db2.gz RUZBYXADHZWUKR-BWORXHKJSA-N 0 0 416.434 3.714 50 30 HHEARN COc1cc(/C=N/N2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1 ZINC000100573901 559136792 /nfs/dbraw/zinc/13/67/92/559136792.db2.gz XILOWLXOFRBKKY-NLRVBDNBSA-N 0 0 402.498 3.825 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1 ZINC000100745576 559139697 /nfs/dbraw/zinc/13/96/97/559139697.db2.gz PGEQXBVYWKTQPQ-WAIKUNEKSA-N 0 0 419.477 3.935 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccncc1 ZINC000014068993 559148614 /nfs/dbraw/zinc/14/86/14/559148614.db2.gz CAODIHXFVHCUFB-INIZCTEOSA-N 0 0 405.527 3.986 50 30 HHEARN CC[C@H](C)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100154782 559165909 /nfs/dbraw/zinc/16/59/09/559165909.db2.gz ABFNWNIQFVRSHT-HNNXBMFYSA-N 0 0 410.514 3.663 50 30 HHEARN N#Cc1c(NC(=O)CN2C(=O)c3cccc4cccc(c43)C2=O)sc2c1CCCC2 ZINC000004866501 559193590 /nfs/dbraw/zinc/19/35/90/559193590.db2.gz UWBNXMXXCBBASR-UHFFFAOYSA-N 0 0 415.474 3.886 50 30 HHEARN COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1 ZINC000100631604 559247068 /nfs/dbraw/zinc/24/70/68/559247068.db2.gz WCECIMGLNDZTIE-YJYMSZOUSA-N 0 0 407.495 3.511 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCC4)C2=O)cc1 ZINC000100631674 559247090 /nfs/dbraw/zinc/24/70/90/559247090.db2.gz HEXSHSFRTUARQJ-LJQANCHMSA-N 0 0 407.495 3.655 50 30 HHEARN CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2 ZINC000005156301 559258518 /nfs/dbraw/zinc/25/85/18/559258518.db2.gz IHXVLMIOLKKUPZ-LJQANCHMSA-N 0 0 402.457 3.591 50 30 HHEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)c1 ZINC000011916937 559268318 /nfs/dbraw/zinc/26/83/18/559268318.db2.gz SSYYHXYAEQMRPT-OAQYLSRUSA-N 0 0 405.450 3.594 50 30 HHEARN COc1cccc([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3ncnn32)c1OC ZINC000005203418 560538373 /nfs/dbraw/zinc/53/83/73/560538373.db2.gz UQWXAIIGKYETIF-VFNWGFHPSA-N 0 0 402.454 3.711 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 ZINC000005212689 560542625 /nfs/dbraw/zinc/54/26/25/560542625.db2.gz QLMVIXYJKXVWKH-LBPRGKRZSA-N 0 0 415.540 3.523 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(OC)cc1 ZINC000005482792 560596342 /nfs/dbraw/zinc/59/63/42/560596342.db2.gz PGXMZPXCQMQIHO-UHFFFAOYSA-N 0 0 413.861 3.992 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1nn(-c3cccc(Cl)c3)ccc1=O)CCCC2 ZINC000005484330 560596864 /nfs/dbraw/zinc/59/68/64/560596864.db2.gz DDFTYXNLOPFCSA-UHFFFAOYSA-N 0 0 410.886 3.950 50 30 HHEARN C=CCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1OC ZINC000005662129 560733127 /nfs/dbraw/zinc/73/31/27/560733127.db2.gz ANFOXGNEKOWGDD-LGMDPLHJSA-N 0 0 415.287 3.531 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1OC ZINC000004736364 560736120 /nfs/dbraw/zinc/73/61/20/560736120.db2.gz ZJCFLIVUDFXCDD-LBPRGKRZSA-N 0 0 401.517 3.716 50 30 HHEARN C#CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100875882 560761638 /nfs/dbraw/zinc/76/16/38/560761638.db2.gz NQEWZLIQRQMFSJ-ZZEZOPTASA-N 0 0 401.285 3.848 50 30 HHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973551 560764574 /nfs/dbraw/zinc/76/45/74/560764574.db2.gz ICLGWIDZFHTGLT-HATACVMWSA-N 0 0 404.488 3.815 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974369 560765333 /nfs/dbraw/zinc/76/53/33/560765333.db2.gz JURCUCZLSHZEBI-MYRHIGEGSA-N 0 0 408.501 3.734 50 30 HHEARN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3cccs3)C(=O)N2CC)cc1 ZINC000100974306 560765337 /nfs/dbraw/zinc/76/53/37/560765337.db2.gz RAELYXDSJSUXQF-MPOVVXLQSA-N 0 0 406.554 3.992 50 30 HHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccc(O)cc3)C12 ZINC000018198789 560783619 /nfs/dbraw/zinc/78/36/19/560783619.db2.gz LDBVOVKNBBLPNX-IBGZPJMESA-N 0 0 405.483 3.693 50 30 HHEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1 ZINC000018265184 560785728 /nfs/dbraw/zinc/78/57/28/560785728.db2.gz DWTMLYTXNCKLHD-IUXPMGMMSA-N 0 0 413.411 3.614 50 30 HHEARN CCCCc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101667072 560798228 /nfs/dbraw/zinc/79/82/28/560798228.db2.gz LNWJNKQXTRWWGS-OOADYSHXSA-N 0 0 408.589 3.677 50 30 HHEARN O=C(NC1=C(NCc2ccco2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000102231875 560808763 /nfs/dbraw/zinc/80/87/63/560808763.db2.gz KGOBERGWYBKRFR-UHFFFAOYSA-N 0 0 406.825 3.743 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102503585 560812739 /nfs/dbraw/zinc/81/27/39/560812739.db2.gz ULQRWZAEBYBTLW-MOBKVPTQSA-N 0 0 422.525 3.549 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000102539835 560813989 /nfs/dbraw/zinc/81/39/89/560813989.db2.gz QYWKNEJRTHUVMX-MRJHHRETSA-N 0 0 419.433 3.919 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000102578748 560816853 /nfs/dbraw/zinc/81/68/53/560816853.db2.gz XQJIRJHSTSEWRV-LFVOPCPISA-N 0 0 404.378 3.810 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102610038 560818816 /nfs/dbraw/zinc/81/88/16/560818816.db2.gz MVMUHCGEOQLQRM-NHFXJNLRSA-N 0 0 405.406 3.616 50 30 HHEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000102744054 560823811 /nfs/dbraw/zinc/82/38/11/560823811.db2.gz YEAKMHICROJYOS-JBCNATCCSA-N 0 0 403.482 3.541 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102803225 560826490 /nfs/dbraw/zinc/82/64/90/560826490.db2.gz OLQPAVLKFIDSLE-WOOAAIBNSA-N 0 0 401.378 3.616 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 ZINC000102925228 560834332 /nfs/dbraw/zinc/83/43/32/560834332.db2.gz YKFWELSENZIPIG-UYTDBDHRSA-N 0 0 420.259 3.500 50 30 HHEARN CCCCCCCCC1OCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CO1 ZINC000102997340 560836226 /nfs/dbraw/zinc/83/62/26/560836226.db2.gz HWIABMVNMUPPNH-UHFFFAOYSA-N 0 0 401.481 3.792 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1 ZINC000104183690 560849317 /nfs/dbraw/zinc/84/93/17/560849317.db2.gz KECMGTXPUAPFFM-JBCNATCCSA-N 0 0 418.424 3.851 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C[C@H](C)O1 ZINC000012416236 560884526 /nfs/dbraw/zinc/88/45/26/560884526.db2.gz HJECZIZLOJKVJV-SCTDSRPQSA-N 0 0 416.481 3.594 50 30 HHEARN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC#N)cc3)C2=O)cc1 ZINC000005751726 560892507 /nfs/dbraw/zinc/89/25/07/560892507.db2.gz ASXZIYNYUMJXOX-LDADJPATSA-N 0 0 407.451 3.572 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)c(F)c1)NC[C@@H]1CCCO1 ZINC000046132221 568428394 /nfs/dbraw/zinc/42/83/94/568428394.db2.gz RQPSCIURKRAXIN-HNNXBMFYSA-N 0 0 403.429 3.659 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1 ZINC000046126518 568428677 /nfs/dbraw/zinc/42/86/77/568428677.db2.gz CMYALUWGUPBCSQ-UHFFFAOYSA-N 0 0 418.453 3.525 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc(C(=O)OC)cc2)NCc2ccccn2)cc1 ZINC000046127001 568428812 /nfs/dbraw/zinc/42/88/12/568428812.db2.gz HNJDVGHFQDBXAQ-UHFFFAOYSA-N 0 0 416.481 3.829 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCc2cccnc2)cc1 ZINC000046127583 568428906 /nfs/dbraw/zinc/42/89/06/568428906.db2.gz ZRYZTTRRQYXGII-UHFFFAOYSA-N 0 0 420.444 3.796 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)ccc1C ZINC000046128293 568428975 /nfs/dbraw/zinc/42/89/75/568428975.db2.gz ZNLASHKRFFCAKO-UHFFFAOYSA-N 0 0 419.460 3.886 50 30 HHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(Br)cc1)c1ccccc1 ZINC000046129436 568429090 /nfs/dbraw/zinc/42/90/90/568429090.db2.gz MDOFGTDYRVUMQS-QGZVFWFLSA-N 0 0 402.292 3.826 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2C)c1 ZINC000046130190 568429199 /nfs/dbraw/zinc/42/91/99/568429199.db2.gz LHKIZRAFXGKZMW-HXUWFJFHSA-N 0 0 408.502 3.639 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)cc(C)c2)cc1 ZINC000046131492 568429405 /nfs/dbraw/zinc/42/94/05/568429405.db2.gz QGNVCFLVIZSMPJ-NRFANRHFSA-N 0 0 408.502 3.639 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(C)cc2)N=C1SCC(=O)NCc1ccccc1 ZINC000000625437 568455931 /nfs/dbraw/zinc/45/59/31/568455931.db2.gz SCLLUASYLAFNSW-ZHZULCJRSA-N 0 0 405.523 3.770 50 30 HHEARN CCOc1cc(C#N)c(Br)cc1OCC(=O)Nc1ccccc1OC ZINC000000696106 568462299 /nfs/dbraw/zinc/46/22/99/568462299.db2.gz FAKMIDPWTUTUGA-UHFFFAOYSA-N 0 0 405.248 3.746 50 30 HHEARN O=C1c2ccc([N+](=O)[O-])cc2N[C@H](c2ccccc2O)N1/N=C/c1ccccc1O ZINC000000719891 568466124 /nfs/dbraw/zinc/46/61/24/568466124.db2.gz DABGSCBQCYLNRO-CNSRZQHFSA-N 0 0 404.382 3.607 50 30 HHEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)c(CC)c(C)c3C#N)C2=O)cc1 ZINC000000778153 568473714 /nfs/dbraw/zinc/47/37/14/568473714.db2.gz BMOJAIUTMXLPGF-LJQANCHMSA-N 0 0 409.511 3.955 50 30 HHEARN O=C1N/C(=N\N=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=C\c1ccc(O)cc1 ZINC000020075480 568587728 /nfs/dbraw/zinc/58/77/28/568587728.db2.gz BNAXBUCZXAQJNZ-UVKJQNLVSA-N 0 0 402.819 3.548 50 30 HHEARN CSc1c(C#N)c(N)nc(SCC(=O)c2ccc(OC(F)F)cc2)c1C#N ZINC000020458730 568609769 /nfs/dbraw/zinc/60/97/69/568609769.db2.gz IUQFKIOKMNWQGA-UHFFFAOYSA-N 0 0 406.439 3.705 50 30 HHEARN Cn1cnnc1Sc1ccc(C(=O)Nc2scc(Cl)c2C#N)cc1[N+](=O)[O-] ZINC000095450505 568614035 /nfs/dbraw/zinc/61/40/35/568614035.db2.gz HBZPUTFBFMTYRZ-UHFFFAOYSA-N 0 0 420.863 3.713 50 30 HHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCC[C@@H]2c2ncc[nH]2)c1C#N ZINC000095459760 568619867 /nfs/dbraw/zinc/61/98/67/568619867.db2.gz JANPUHGHEDKVRK-LJQANCHMSA-N 0 0 406.465 3.604 50 30 HHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(OC)cc1OC ZINC000024980616 568693760 /nfs/dbraw/zinc/69/37/60/568693760.db2.gz SAJAFVWJOYPAKU-UHFFFAOYSA-N 0 0 406.232 3.956 50 30 HHEARN O=C1C[C@H](c2cccs2)CC2=Nc3nonc3N[C@@H](c3ccc4c(c3)OCCO4)C12 ZINC000012390508 568694852 /nfs/dbraw/zinc/69/48/52/568694852.db2.gz JMJFPNHVPNITAX-BLVKFPJESA-N 0 0 422.466 3.882 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)N[C@H](Cc2ccccc2)C(=O)OCC)cc1OC ZINC000096133864 568701801 /nfs/dbraw/zinc/70/18/01/568701801.db2.gz ASYSJDSZRLARJE-XYELWLDHSA-N 0 0 409.482 3.564 50 30 HHEARN C=CCn1c(=O)c2c(ncn2[C@@H](C)c2ccccc2)n(-c2ccc(Cl)cc2)c1=O ZINC000096281325 568718821 /nfs/dbraw/zinc/71/88/21/568718821.db2.gz FXWMXXWCOMCJHP-HNNXBMFYSA-N 0 0 406.873 3.798 50 30 HHEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccccc1 ZINC000012421153 568720070 /nfs/dbraw/zinc/72/00/70/568720070.db2.gz HCHCRGHEEGBSEH-UHFFFAOYSA-N 0 0 408.483 3.610 50 30 HHEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000028405503 568784738 /nfs/dbraw/zinc/78/47/38/568784738.db2.gz YYOXNAMOSVSIOG-UHFFFAOYSA-N 0 0 423.904 3.538 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2sc(CC)cc2c1=O ZINC000002622772 568788186 /nfs/dbraw/zinc/78/81/86/568788186.db2.gz LMZYCCZPWLFKHF-UHFFFAOYSA-N 0 0 424.551 3.815 50 30 HHEARN CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c1C#N ZINC000215706762 568792888 /nfs/dbraw/zinc/79/28/88/568792888.db2.gz UQYMFFNLHZPHLN-UHFFFAOYSA-N 0 0 420.420 3.675 50 30 HHEARN CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000002726345 568803878 /nfs/dbraw/zinc/80/38/78/568803878.db2.gz YZAFCXIHEXGWSQ-UHFFFAOYSA-N 0 0 411.483 3.643 50 30 HHEARN Cc1nn(CSc2nnc(C)n2/N=C/c2c(F)cccc2Cl)c(C)c1[N+](=O)[O-] ZINC000002733113 568805151 /nfs/dbraw/zinc/80/51/51/568805151.db2.gz VGVJSMRPHZDNIO-FBCYGCLPSA-N 0 0 423.861 3.733 50 30 HHEARN CCCCOc1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000005861869 568826471 /nfs/dbraw/zinc/82/64/71/568826471.db2.gz QBBCLQFBBDEKGD-XQNSMLJCSA-N 0 0 410.499 3.564 50 30 HHEARN COc1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(C)cc3)n2C)c1 ZINC000005978964 568833924 /nfs/dbraw/zinc/83/39/24/568833924.db2.gz FGXAGPHNGJPGFC-UHFFFAOYSA-N 0 0 421.526 3.838 50 30 HHEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3SCCC(=O)N32)cc1OC ZINC000003206290 568846152 /nfs/dbraw/zinc/84/61/52/568846152.db2.gz WCRXHTVYBYBHAZ-LJQANCHMSA-N 0 0 400.500 3.723 50 30 HHEARN C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)N(C)C1(C#N)CCCCC1 ZINC000057524993 568850311 /nfs/dbraw/zinc/85/03/11/568850311.db2.gz XUTXIURLXJYSQZ-HNNXBMFYSA-N 0 0 402.926 3.952 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000003279074 568850779 /nfs/dbraw/zinc/85/07/79/568850779.db2.gz YJGXBHOPEKGOSJ-UHFFFAOYSA-N 0 0 406.463 3.695 50 30 HHEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)n1 ZINC000030013597 568855889 /nfs/dbraw/zinc/85/58/89/568855889.db2.gz IJUHSXMRUKDZRT-UHFFFAOYSA-N 0 0 414.962 3.660 50 30 HHEARN Cc1c2cc(F)ccc2oc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012569299 568861347 /nfs/dbraw/zinc/86/13/47/568861347.db2.gz YMPMADIAJUWONP-UHFFFAOYSA-N 0 0 415.446 3.603 50 30 HHEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCC3 ZINC000003319866 568880084 /nfs/dbraw/zinc/88/00/84/568880084.db2.gz ZOTPDWJDJLDRFF-DZGCQCFKSA-N 0 0 417.600 3.920 50 30 HHEARN C=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccc(F)cc3)CC2)c1=S ZINC000073822722 568886111 /nfs/dbraw/zinc/88/61/11/568886111.db2.gz REIHIFYUKMTZHV-UHFFFAOYSA-N 0 0 410.522 3.581 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1 ZINC000003386230 568893314 /nfs/dbraw/zinc/89/33/14/568893314.db2.gz FUPADYJROSJXJB-VBKZILBWSA-N 0 0 401.511 3.805 50 30 HHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1 ZINC000003598354 568918798 /nfs/dbraw/zinc/91/87/98/568918798.db2.gz XBNVNUAVETWFKK-UHFFFAOYSA-N 0 0 406.507 3.998 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCCC1(C2OCCO2)CCCCCC1 ZINC000083967436 568928787 /nfs/dbraw/zinc/92/87/87/568928787.db2.gz QGDYPQKCGCHSRR-GOSISDBHSA-N 0 0 400.519 3.935 50 30 HHEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2coc(-c3ccc(Cl)cc3)n2)C1=O ZINC000031633620 568928911 /nfs/dbraw/zinc/92/89/11/568928911.db2.gz ALBVVXPYMAFDSE-OAQYLSRUSA-N 0 0 406.829 3.834 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(Cl)c(Cl)c1 ZINC000012772500 568952599 /nfs/dbraw/zinc/95/25/99/568952599.db2.gz QRDZFTRZWPAGET-UHFFFAOYSA-N 0 0 412.298 3.716 50 30 HHEARN COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sccc3C#N)c2)cc1 ZINC000004270374 568956614 /nfs/dbraw/zinc/95/66/14/568956614.db2.gz JUMFUIKUBRFYPN-UHFFFAOYSA-N 0 0 413.480 3.681 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccccc1F ZINC000004814795 568964275 /nfs/dbraw/zinc/96/42/75/568964275.db2.gz HCSWEFDXWCAQFZ-UHFFFAOYSA-N 0 0 416.507 3.730 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(C)cc1 ZINC000004814694 568964440 /nfs/dbraw/zinc/96/44/40/568964440.db2.gz XWYGVUFYNJXQJH-UHFFFAOYSA-N 0 0 400.533 3.584 50 30 HHEARN C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC ZINC000005875181 568965898 /nfs/dbraw/zinc/96/58/98/568965898.db2.gz DPQLIJBLLLEKMZ-VVBXCHJUSA-N 0 0 419.499 3.810 50 30 HHEARN C=CCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000006780787 568968842 /nfs/dbraw/zinc/96/88/42/568968842.db2.gz BDPDSORVRLAYTE-UYRXBGFRSA-N 0 0 401.491 3.914 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000008132288 568976714 /nfs/dbraw/zinc/97/67/14/568976714.db2.gz DMAVFVTVRQUYCE-INIZCTEOSA-N 0 0 415.490 3.970 50 30 HHEARN CC#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 ZINC000011717956 568992261 /nfs/dbraw/zinc/99/22/61/568992261.db2.gz NUDUKYVLZSMEEN-UHFFFAOYSA-N 0 0 420.509 3.725 50 30 HHEARN COc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)C2)c1 ZINC000011774023 568992280 /nfs/dbraw/zinc/99/22/80/568992280.db2.gz WENGPTDSZYIVHT-OAQYLSRUSA-N 0 0 405.494 3.553 50 30 HHEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1 ZINC000026022856 569000323 /nfs/dbraw/zinc/00/03/23/569000323.db2.gz JAGVSPIPDKYNJE-FGSXEWAUSA-N 0 0 401.526 3.823 50 30 HHEARN C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O ZINC000013881580 569000910 /nfs/dbraw/zinc/00/09/10/569000910.db2.gz KJGWRADXTWMFFS-ZROIWOOFSA-N 0 0 411.863 3.513 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1 ZINC000006096891 569001275 /nfs/dbraw/zinc/00/12/75/569001275.db2.gz FUPADYJROSJXJB-VLIAUNLRSA-N 0 0 401.511 3.805 50 30 HHEARN C=CCOc1ccc(CN(C)CN2c3cc(Br)ccc3C(=O)C2=O)cc1 ZINC000014189777 569001981 /nfs/dbraw/zinc/00/19/81/569001981.db2.gz DTCNSUVBVPXVKO-UHFFFAOYSA-N 0 0 415.287 3.633 50 30 HHEARN C=CCN(CC(=O)NCCc1ccc(OC)cc1)Cc1ccc(Br)s1 ZINC000014251879 569002381 /nfs/dbraw/zinc/00/23/81/569002381.db2.gz BTLDYOXWZOHPBO-UHFFFAOYSA-N 0 0 423.376 3.866 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000017159544 569005103 /nfs/dbraw/zinc/00/51/03/569005103.db2.gz QQPMKLNAFKRXNU-OXJNMPFZSA-N 0 0 411.429 3.592 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)cc2C1=O ZINC000015641408 569005129 /nfs/dbraw/zinc/00/51/29/569005129.db2.gz VCOFBTWFAQQCSN-UHFFFAOYSA-N 0 0 420.856 3.619 50 30 HHEARN COc1ccc(N2CCN(C(=O)c3ccc(C#CC4(O)CCCCC4)cc3)CC2)cc1 ZINC000000709771 569005982 /nfs/dbraw/zinc/00/59/82/569005982.db2.gz DDBMDCKKAVXPHB-UHFFFAOYSA-N 0 0 418.537 3.704 50 30 HHEARN C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O ZINC000000982464 569006186 /nfs/dbraw/zinc/00/61/86/569006186.db2.gz UTQDRWCVHGIIHY-KPKJPENVSA-N 0 0 402.255 3.768 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000001074381 569006215 /nfs/dbraw/zinc/00/62/15/569006215.db2.gz OVWLIWVOQXBWHZ-UHFFFAOYSA-N 0 0 412.490 3.933 50 30 HHEARN O=C(N/C(=N/c1ccc2c(c1)OCCO2)NCc1cccnc1)c1ccc(Cl)cc1 ZINC000015828101 569011771 /nfs/dbraw/zinc/01/17/71/569011771.db2.gz UBDXVPQWUCWNAE-UHFFFAOYSA-N 0 0 422.872 3.714 50 30 HHEARN N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000012926831 569023889 /nfs/dbraw/zinc/02/38/89/569023889.db2.gz POQBMRPQFZVBJZ-UHFFFAOYSA-N 0 0 411.527 3.694 50 30 HHEARN C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000012930938 569024652 /nfs/dbraw/zinc/02/46/52/569024652.db2.gz BIBPJXMIGGMTCB-HNNXBMFYSA-N 0 0 424.467 3.649 50 30 HHEARN N#CCCN(C(=O)CSc1nncn1CCc1cccs1)c1ccc(F)cc1 ZINC000012950805 569029597 /nfs/dbraw/zinc/02/95/97/569029597.db2.gz LISRYCSFAQFDMR-UHFFFAOYSA-N 0 0 415.519 3.760 50 30 HHEARN COc1ccc(/N=C2\c3cccc4c3N(C2=O)C(C)(C)C=C4CN2CCOCC2)cc1 ZINC000575473288 569029996 /nfs/dbraw/zinc/02/99/96/569029996.db2.gz RYONKIKLGHOOHK-XTCLZLMSSA-N 0 0 417.509 3.670 50 30 HHEARN CCN(CC(=O)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1C#N ZINC000006246315 569034631 /nfs/dbraw/zinc/03/46/31/569034631.db2.gz PLSGIJOBXDFNQQ-UHFFFAOYSA-N 0 0 403.236 3.694 50 30 HHEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC(C)CC4)CC3)c2c1 ZINC000035457584 569037817 /nfs/dbraw/zinc/03/78/17/569037817.db2.gz PRUNTJGRIURFIS-UHFFFAOYSA-N 0 0 406.530 3.980 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 ZINC000006308028 569038569 /nfs/dbraw/zinc/03/85/69/569038569.db2.gz VZHVQDKVVYQYGA-LJQANCHMSA-N 0 0 404.532 3.642 50 30 HHEARN N#Cc1ccc(NC(=O)CN2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000026602732 569042931 /nfs/dbraw/zinc/04/29/31/569042931.db2.gz UTJKHOYUEMXYRY-SFHVURJKSA-N 0 0 417.296 3.907 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 ZINC000102787591 569050313 /nfs/dbraw/zinc/05/03/13/569050313.db2.gz VGOVCKYAGZAWNF-FCDQGJHFSA-N 0 0 419.934 3.724 50 30 HHEARN COc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)ccc43)CC2)c1 ZINC000064473668 569063807 /nfs/dbraw/zinc/06/38/07/569063807.db2.gz UWXMVZLVTQKITB-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN CCOCCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N ZINC000016687981 569070542 /nfs/dbraw/zinc/07/05/42/569070542.db2.gz OTEYVHUBFRBQOE-UHFFFAOYSA-N 0 0 413.421 3.867 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006720093 569098030 /nfs/dbraw/zinc/09/80/30/569098030.db2.gz IZMGQBARCXJMRY-LJQANCHMSA-N 0 0 404.378 3.966 50 30 HHEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)cc2)C2C(=O)CCCC2=N3)cc1 ZINC000006732471 569103515 /nfs/dbraw/zinc/10/35/15/569103515.db2.gz NUVOEUGVDKDVGL-OAQYLSRUSA-N 0 0 402.454 3.984 50 30 HHEARN Cc1noc(-c2ccc(C)c(S(=O)(=O)CCC(=O)Nc3cccc(C#N)c3)c2)c1C ZINC000064867235 569111146 /nfs/dbraw/zinc/11/11/46/569111146.db2.gz CBPQPIUJXVPKRC-UHFFFAOYSA-N 0 0 423.494 3.941 50 30 HHEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000006758928 569113040 /nfs/dbraw/zinc/11/30/40/569113040.db2.gz KPNUJRVCRINDSF-UHFFFAOYSA-N 0 0 410.836 3.968 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(OC)c1 ZINC000006759705 569113283 /nfs/dbraw/zinc/11/32/83/569113283.db2.gz WSCSQBNPKHNUGE-UHFFFAOYSA-N 0 0 409.442 3.591 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C3CCCCC3)n2N)c1 ZINC000006785528 569121619 /nfs/dbraw/zinc/12/16/19/569121619.db2.gz BWFJSYJQHHQDRP-UHFFFAOYSA-N 0 0 412.563 3.695 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1 ZINC000064929977 569123996 /nfs/dbraw/zinc/12/39/96/569123996.db2.gz NFMIFNPGAIEAKD-KRWDZBQOSA-N 0 0 421.457 3.778 50 30 HHEARN C=CCN(C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O)c1ccccc1 ZINC000006802098 569129594 /nfs/dbraw/zinc/12/95/94/569129594.db2.gz BEJFPLQFUBDZSW-UHFFFAOYSA-N 0 0 410.477 3.602 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006812727 569136653 /nfs/dbraw/zinc/13/66/53/569136653.db2.gz HYCSXHSMNDFCNL-APWZRJJASA-N 0 0 412.511 3.571 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006812726 569136675 /nfs/dbraw/zinc/13/66/75/569136675.db2.gz HYCSXHSMNDFCNL-LPHOPBHVSA-N 0 0 412.511 3.571 50 30 HHEARN N#Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000007239854 569230347 /nfs/dbraw/zinc/23/03/47/569230347.db2.gz WUDGJATXXHQVEJ-IBGZPJMESA-N 0 0 422.554 3.852 50 30 HHEARN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccc(Br)cc1 ZINC000007268010 569231075 /nfs/dbraw/zinc/23/10/75/569231075.db2.gz VBHGUAXJUZALBU-AWEZNQCLSA-N 0 0 402.292 3.659 50 30 HHEARN Cc1[nH]c2c(cccc2C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)c1C ZINC000065589262 569236514 /nfs/dbraw/zinc/23/65/14/569236514.db2.gz CGQJBDLANRWVSW-LKUDQCMESA-N 0 0 424.526 3.850 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(F)c2)cc1 ZINC000006308981 569279786 /nfs/dbraw/zinc/27/97/86/569279786.db2.gz UINUZKOKQXVXPM-FQEVSTJZSA-N 0 0 411.429 3.615 50 30 HHEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cccs1 ZINC000002396422 569282764 /nfs/dbraw/zinc/28/27/64/569282764.db2.gz JBYNKRXSPMSSID-UHFFFAOYSA-N 0 0 416.528 3.941 50 30 HHEARN COc1ccc(NC(=NO)C(C)=NN=C(C)C(=NO)Nc2ccc(OC)cc2)cc1 ZINC000252602901 569297252 /nfs/dbraw/zinc/29/72/52/569297252.db2.gz FLXZDGASVSLIRL-UHFFFAOYSA-N 0 0 412.450 3.640 50 30 HHEARN CCOC(=O)C1CCN(CN2c3ccccc3C(=Nc3ccc(CC)cc3)C2=O)CC1 ZINC000252617295 569301434 /nfs/dbraw/zinc/30/14/34/569301434.db2.gz KPVYPDLNDMFHSV-UHFFFAOYSA-N 0 0 419.525 3.949 50 30 HHEARN Cc1ccc(C2N=NC(=S)N2N=Cc2ccc(OCC(=O)OC(C)C)cc2)cc1 ZINC000252616820 569301509 /nfs/dbraw/zinc/30/15/09/569301509.db2.gz KGDXCSUEFXOVNE-UHFFFAOYSA-N 0 0 410.499 3.755 50 30 HHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000007715583 569301984 /nfs/dbraw/zinc/30/19/84/569301984.db2.gz QBVJQLAVNXVVIY-ZDUSSCGKSA-N 0 0 407.451 3.859 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)SC1=Nc1ccc(OC)cc1 ZINC000252628812 569311325 /nfs/dbraw/zinc/31/13/25/569311325.db2.gz SYIIZPCVRKNDEO-GOSISDBHSA-N 0 0 413.499 3.684 50 30 HHEARN O=C(NCCCOCC(F)(F)F)c1cnn(-c2ccccc2F)c1C(F)(F)F ZINC000195540298 569312148 /nfs/dbraw/zinc/31/21/48/569312148.db2.gz CXHCHQORGVKOBO-UHFFFAOYSA-N 0 0 413.293 3.729 50 30 HHEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)SC1=Nc1ccccc1 ZINC000252633321 569314292 /nfs/dbraw/zinc/31/42/92/569314292.db2.gz WCFBJPSLLFMDOX-LJQANCHMSA-N 0 0 411.527 3.992 50 30 HHEARN COc1ccc(N=C2S/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000252634438 569315683 /nfs/dbraw/zinc/31/56/83/569315683.db2.gz WNSLSAAEFAWGMS-NLUKZUHQSA-N 0 0 414.483 3.955 50 30 HHEARN CN1c2ccccc2C(c2ccccc2)=N[C@H](NC(=O)Nc2cccc(C#N)c2)C1=O ZINC000027433245 569323601 /nfs/dbraw/zinc/32/36/01/569323601.db2.gz VTSJQRLMWJWFHV-JOCHJYFZSA-N 0 0 409.449 3.520 50 30 HHEARN C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 ZINC000002275052 569327768 /nfs/dbraw/zinc/32/77/68/569327768.db2.gz QKJTXMHRFVCUGM-GFCCVEGCSA-N 0 0 405.589 3.763 50 30 HHEARN N#Cc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1 ZINC000000676743 569384078 /nfs/dbraw/zinc/38/40/78/569384078.db2.gz KLIGIEBFCMKDLU-UHFFFAOYSA-N 0 0 424.707 3.866 50 30 HHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000002382137 569391056 /nfs/dbraw/zinc/39/10/56/569391056.db2.gz FZTOFVWUSFKZJT-SQAVSUBZSA-N 0 0 400.486 3.886 50 30 HHEARN COc1ccc(-c2nc(C#N)c(NC[C@@H](c3cccs3)N3CCOCC3)o2)cc1 ZINC000027794230 569395308 /nfs/dbraw/zinc/39/53/08/569395308.db2.gz FYKOSDHLWTZPRN-SFHVURJKSA-N 0 0 410.499 3.769 50 30 HHEARN CCCNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 ZINC000078878838 569395677 /nfs/dbraw/zinc/39/56/77/569395677.db2.gz KFIHSFQPBGINII-HNNXBMFYSA-N 0 0 414.531 3.709 50 30 HHEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002415328 569397284 /nfs/dbraw/zinc/39/72/84/569397284.db2.gz JBYSBBJUTXQRLJ-GOSISDBHSA-N 0 0 409.534 3.502 50 30 HHEARN COc1cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCc1ccccc1F ZINC000011990347 569399269 /nfs/dbraw/zinc/39/92/69/569399269.db2.gz RIFOBUBOCYBURY-OAQYLSRUSA-N 0 0 408.433 3.883 50 30 HHEARN CN(C)/C=C(\C=N\OCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000012861173 569404156 /nfs/dbraw/zinc/40/41/56/569404156.db2.gz ALCCWWDVKAQWEQ-NDNPDCFHSA-N 0 0 402.838 3.835 50 30 HHEARN COc1cc(CCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(OC)c1 ZINC000012894847 569404580 /nfs/dbraw/zinc/40/45/80/569404580.db2.gz VOTDXUZGEWQKTQ-UHFFFAOYSA-N 0 0 414.527 3.609 50 30 HHEARN COc1ccc(CNC(=O)Cn2c(=O)oc3ccc(Br)c(C)c32)cc1 ZINC000328593571 569415496 /nfs/dbraw/zinc/41/54/96/569415496.db2.gz KEVCXXZAGKWQOH-UHFFFAOYSA-N 0 0 405.248 3.831 50 30 HHEARN CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(C#N)cc1F ZINC000078758214 569420378 /nfs/dbraw/zinc/42/03/78/569420378.db2.gz OGOIROICNJCXEO-MHZGPWMTSA-N 0 0 411.521 3.671 50 30 HHEARN Cc1cc(C)n(-c2ccc(C(N)=NO[C@@H](C)c3ncc(-c4ccccc4)o3)cn2)n1 ZINC000078991573 569423053 /nfs/dbraw/zinc/42/30/53/569423053.db2.gz OOVKTBBYRPHZQM-INIZCTEOSA-N 0 0 402.458 3.937 50 30 HHEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccncc4)sc3C)cc21 ZINC000019820251 569430757 /nfs/dbraw/zinc/43/07/57/569430757.db2.gz DNDQUHMOZYLXOH-UHFFFAOYSA-N 0 0 406.467 3.677 50 30 HHEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccccc2F)CC1 ZINC000038653613 571052525 /nfs/dbraw/zinc/05/25/25/571052525.db2.gz GKEKJASXAWRQOC-UHFFFAOYSA-N 0 0 406.436 3.917 50 30 HHEARN Cc1cccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)c1 ZINC000008559002 571080807 /nfs/dbraw/zinc/08/08/07/571080807.db2.gz INNHQERXZBQDAL-MRXNPFEDSA-N 0 0 400.891 3.599 50 30 HHEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1OC ZINC000008583955 571082695 /nfs/dbraw/zinc/08/26/95/571082695.db2.gz IKZNNLUFGNREGF-FQEVSTJZSA-N 0 0 405.450 3.835 50 30 HHEARN N#Cc1ccc(S(=O)(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000008613118 571095382 /nfs/dbraw/zinc/09/53/82/571095382.db2.gz GBFDPMNLFMVEMD-UHFFFAOYSA-N 0 0 410.417 3.809 50 30 HHEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000039404166 571131988 /nfs/dbraw/zinc/13/19/88/571131988.db2.gz CBZQYXDJIALUGY-UHFFFAOYSA-N 0 0 416.481 3.883 50 30 HHEARN COc1cc(C#N)ccc1OC(=O)Cn1c2ccccc2n(C2=CCCCC2)c1=O ZINC000040129778 571180800 /nfs/dbraw/zinc/18/08/00/571180800.db2.gz IRQOXKVUXQFCGA-UHFFFAOYSA-N 0 0 403.438 3.704 50 30 HHEARN C=CCN1c2ccc(NC(=O)COc3ccccc3OC)cc2OCC(C)(C)C1=O ZINC000008958817 571181830 /nfs/dbraw/zinc/18/18/30/571181830.db2.gz LOEZWBHYQMIRLG-UHFFFAOYSA-N 0 0 410.470 3.650 50 30 HHEARN C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1 ZINC000040130318 571182300 /nfs/dbraw/zinc/18/23/00/571182300.db2.gz KMWBLDOJZWEMAL-LBPRGKRZSA-N 0 0 411.310 3.657 50 30 HHEARN CC(C)N(C[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1)C(=O)OC(C)(C)C ZINC000040152919 571200523 /nfs/dbraw/zinc/20/05/23/571200523.db2.gz FSYYMECMLZHPPO-GOSISDBHSA-N 0 0 421.563 3.604 50 30 HHEARN C[C@@H](NC(=O)Nc1cccc(OCCCC#N)c1)c1ccccc1NS(C)(=O)=O ZINC000069380774 571225055 /nfs/dbraw/zinc/22/50/55/571225055.db2.gz ITHKOSASHHXCNL-OAHLLOKOSA-N 0 0 416.503 3.623 50 30 HHEARN N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)CSc2ccccc2Cl)cc1 ZINC000069379446 571225094 /nfs/dbraw/zinc/22/50/94/571225094.db2.gz FVFNBTCRPKQUNN-INIZCTEOSA-N 0 0 417.943 3.844 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc2OCC(C)(C)C1=O ZINC000009166751 571232883 /nfs/dbraw/zinc/23/28/83/571232883.db2.gz CXMHDYNYRDXYPZ-UHFFFAOYSA-N 0 0 414.527 3.987 50 30 HHEARN C=CCN1c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2OCC(C)(C)C1=O ZINC000009166935 571232954 /nfs/dbraw/zinc/23/29/54/571232954.db2.gz XZOOTJPRBNOQKG-UHFFFAOYSA-N 0 0 400.500 3.733 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290050 571245510 /nfs/dbraw/zinc/24/55/10/571245510.db2.gz KUGQBIKVPYXNQR-UHFFFAOYSA-N 0 0 424.482 3.599 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009312556 571247214 /nfs/dbraw/zinc/24/72/14/571247214.db2.gz XHJAATCWQOMMKD-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(OC)c3)C2)cc1 ZINC000009319825 571247981 /nfs/dbraw/zinc/24/79/81/571247981.db2.gz HQDIJHVTILIPTN-KSFYIVLOSA-N 0 0 402.454 3.711 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009329839 571248598 /nfs/dbraw/zinc/24/85/98/571248598.db2.gz BGDOVNMZZRPIHA-SFHVURJKSA-N 0 0 420.446 3.697 50 30 HHEARN COc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000009385543 571254104 /nfs/dbraw/zinc/25/41/04/571254104.db2.gz ICIULHVHADUMLL-JOCHJYFZSA-N 0 0 407.514 3.949 50 30 HHEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)n1C1CC1 ZINC000009482141 571262129 /nfs/dbraw/zinc/26/21/29/571262129.db2.gz YQOALNSQVHBUJU-UHFFFAOYSA-N 0 0 410.503 3.584 50 30 HHEARN CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009486061 571262409 /nfs/dbraw/zinc/26/24/09/571262409.db2.gz JYXAEKSHYPJMDB-IDUWFGFVSA-N 0 0 401.802 3.883 50 30 HHEARN C=CCN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009508560 571263897 /nfs/dbraw/zinc/26/38/97/571263897.db2.gz SXITXZOOHXFUEW-UHFFFAOYSA-N 0 0 417.289 3.948 50 30 HHEARN N#Cc1ccc(NC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1 ZINC000009608057 571273394 /nfs/dbraw/zinc/27/33/94/571273394.db2.gz HITHYSFGFVODLW-UHFFFAOYSA-N 0 0 422.444 3.992 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000010446308 571302902 /nfs/dbraw/zinc/30/29/02/571302902.db2.gz QVYDTGWFWZBGQF-UHFFFAOYSA-N 0 0 402.454 3.741 50 30 HHEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1c[nH]c2ccccc12 ZINC000005591606 960749955 /nfs/dbraw/zinc/74/99/55/960749955.db2.gz CNCKFVYCOFTIIW-UHFFFAOYSA-N 0 0 415.475 3.553 50 30 HHEARN CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000007688890 961285067 /nfs/dbraw/zinc/28/50/67/961285067.db2.gz CPLUDGFUWIPARY-GYHWCHFESA-N 0 0 421.522 3.583 50 30 HHEARN N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 ZINC000025685622 964334914 /nfs/dbraw/zinc/33/49/14/964334914.db2.gz BDAJOTIWBABKRV-VMPITWQZSA-N 0 0 416.344 3.740 50 30 HHEARN CCOc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(Cl)c1O ZINC000033476437 966408343 /nfs/dbraw/zinc/40/83/43/966408343.db2.gz MTGJEBDFRTZCCT-YHYXMXQVSA-N 0 0 409.891 3.591 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(NC)c([N+](=O)[O-])c2)cc1 ZINC000033671098 966411838 /nfs/dbraw/zinc/41/18/38/966411838.db2.gz UOQCXJQRBPPHGT-QPEQYQDCSA-N 0 0 417.487 3.563 50 30 HHEARN COC(=O)c1ccc(COc2ccc(/C=C3/CCc4[nH]c(=O)ccc4C3=O)cc2)cc1 ZINC000095971193 969041253 /nfs/dbraw/zinc/04/12/53/969041253.db2.gz XYJPAYZXLDNCNG-RGEXLXHISA-N 0 0 415.445 3.953 50 30 HHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2ccc(F)c(Br)c2)cc1 ZINC000096765459 969051036 /nfs/dbraw/zinc/05/10/36/969051036.db2.gz URBHTJBOLCEYRO-WMZJFQQLSA-N 0 0 406.251 3.951 50 30 HHEARN CCOc1cc(/C=C2/CCOc3c(C)cccc3C2=O)ccc1OCC(=O)N(C)C ZINC000096988718 969071073 /nfs/dbraw/zinc/07/10/73/969071073.db2.gz XECLRSSLJYNCEL-AQTBWJFISA-N 0 0 409.482 3.910 50 30 HHEARN CCN(C(C)=O)c1nc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)cs1 ZINC000097073534 969087098 /nfs/dbraw/zinc/08/70/98/969087098.db2.gz YOZFNJLUXPNMSV-KHPPLWFESA-N 0 0 400.504 3.942 50 30 HHEARN CCOC(=O)c1nn(-c2ccccc2)cc1/C=C\C(=O)c1ccc2c(c1)OCCO2 ZINC000098008774 969186447 /nfs/dbraw/zinc/18/64/47/969186447.db2.gz AOIFJMBEDHUUCP-NTMALXAHSA-N 0 0 404.422 3.716 50 30 HHEARN O=C(/C=C\c1ccc(OCCN2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000098056585 969187299 /nfs/dbraw/zinc/18/72/99/969187299.db2.gz CBNOLHMDJOEDAU-XFSBKJJWSA-N 0 0 416.861 3.855 50 30 HHEARN CCCNS(=O)(=O)c1ccc(C=CC(=O)[C@H](C#N)c2nc(C(C)C)cs2)cc1 ZINC000098056676 969187327 /nfs/dbraw/zinc/18/73/27/969187327.db2.gz KHYJLKWFZMACEN-JEZWAEDTSA-N 0 0 417.556 3.844 50 30 HHEARN CCOCCC/N=C1\SCC(C)(C)N1C(=O)/C=C\c1ccc(OC)c(OC)c1 ZINC000102926030 969199165 /nfs/dbraw/zinc/19/91/65/969199165.db2.gz IPBNVQJPZUYKIW-ITLPCMBPSA-N 0 0 406.548 3.854 50 30 HHEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 ZINC000103298612 969200229 /nfs/dbraw/zinc/20/02/29/969200229.db2.gz RKZXSJVRUZVFFT-XLNRJJMWSA-N 0 0 409.870 3.544 50 30 HHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1Cc1cccs1 ZINC000105014875 969217545 /nfs/dbraw/zinc/21/75/45/969217545.db2.gz MADBVGOEGSONKP-WOJGMQOQSA-N 0 0 411.556 3.756 50 30 HHEARN CCOC(=O)c1nn(-c2ccccc2)cc1/C=C\C(=O)c1cn(-c2ccccc2)nn1 ZINC000221866200 970099609 /nfs/dbraw/zinc/09/96/09/970099609.db2.gz UESQKHFNOJHYHD-YPKPFQOOSA-N 0 0 413.437 3.526 50 30 HHEARN C[C@@H](NC(=O)c1ccccc1NC(=O)CON=C(N)c1cccs1)c1ccccc1 ZINC000170138559 970487726 /nfs/dbraw/zinc/48/77/26/970487726.db2.gz OZBPPZMZXHBABC-OAHLLOKOSA-N 0 0 422.510 3.515 50 30 HHEARN C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCCSC1=Nc1ccccc1Cl)CS2 ZINC000254447334 970572692 /nfs/dbraw/zinc/57/26/92/970572692.db2.gz BDTJSXBMMAKPPW-KDOFPFPSSA-N 0 0 409.964 3.747 50 30 HHEARN CCn1cc(C(=O)N2CCCSC2=Nc2ccccc2)c(=O)c2ccc(C)nc21 ZINC000254480161 970573315 /nfs/dbraw/zinc/57/33/15/970573315.db2.gz HACFOKYVZYJNAV-UHFFFAOYSA-N 0 0 406.511 3.992 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)CN1C(=O)c2ccccc2C1=O ZINC000254571600 970575782 /nfs/dbraw/zinc/57/57/82/970575782.db2.gz DNOWBFJTSBIQIV-UHFFFAOYSA-N 0 0 413.886 3.508 50 30 HHEARN Cc1nc2ccccc2c(=O)n1N=Cc1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000254764051 970579454 /nfs/dbraw/zinc/57/94/54/970579454.db2.gz BBCUBCIAJZDBBA-UHFFFAOYSA-N 0 0 406.449 3.835 50 30 HHEARN Cc1cccn2c(=O)c(C=NN=c3[nH]c4ccccc4s3)c(N3CCCC3)nc12 ZINC000254866085 970581194 /nfs/dbraw/zinc/58/11/94/970581194.db2.gz YPTRXFICZPLYCL-UHFFFAOYSA-N 0 0 404.499 3.659 50 30 HHEARN CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1 ZINC000001404276 132245782 /nfs/dbraw/zinc/24/57/82/132245782.db2.gz JZKXGDVUHZCZAG-UHFFFAOYSA-N 0 0 413.481 3.519 50 30 HHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2cccc(Cl)c2)c2ccccc21 ZINC000020733261 518266870 /nfs/dbraw/zinc/26/68/70/518266870.db2.gz HLMATTRSWAOHFJ-QFIPXVFZSA-N 0 0 402.841 3.783 50 30 HHEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000012196188 518688461 /nfs/dbraw/zinc/68/84/61/518688461.db2.gz CLZCSMITLPSWTC-JTSKRJEESA-N 0 0 418.965 3.700 50 30 HHEARN C=CCN(C(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1nc2c(s1)CCCC2 ZINC000032904944 518730117 /nfs/dbraw/zinc/73/01/17/518730117.db2.gz LGHXKSUTWYXHRC-UHFFFAOYSA-N 0 0 422.554 3.958 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(C)=O ZINC000036119260 518752442 /nfs/dbraw/zinc/75/24/42/518752442.db2.gz WWXUISPUTJYTJL-HXUWFJFHSA-N 0 0 412.555 3.904 50 30 HHEARN C=CCN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(OCC)cc1 ZINC000032957891 518757873 /nfs/dbraw/zinc/75/78/73/518757873.db2.gz VBRVKPKEDUYANS-UHFFFAOYSA-N 0 0 402.516 3.518 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S ZINC000022276082 518824798 /nfs/dbraw/zinc/82/47/98/518824798.db2.gz DXRIQHHBOPOSFG-WQLSENKSSA-N 0 0 400.319 3.854 50 30 HHEARN C=CCN1C(=O)[C@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1 ZINC000020677709 518848152 /nfs/dbraw/zinc/84/81/52/518848152.db2.gz CERRYZNFCOZWAY-IBGZPJMESA-N 0 0 421.806 3.803 50 30 HHEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O ZINC000016903585 518869784 /nfs/dbraw/zinc/86/97/84/518869784.db2.gz PNMOONNAJHXUDH-PMACEKPBSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CC1)CC2 ZINC000037281539 518895916 /nfs/dbraw/zinc/89/59/16/518895916.db2.gz QTJMIQXVJSFTHP-DEOSSOPVSA-N 0 0 404.510 3.560 50 30 HHEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)C(C)C)CC2 ZINC000037604730 518913559 /nfs/dbraw/zinc/91/35/59/518913559.db2.gz FZMDIQHBCPATIZ-WZONZLPQSA-N 0 0 406.526 3.886 50 30 HHEARN C=CCNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 ZINC000010360679 518934384 /nfs/dbraw/zinc/93/43/84/518934384.db2.gz FKPOZJSWBDAMLF-UHFFFAOYSA-N 0 0 413.326 3.875 50 30 HHEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2cccc3c2CCCC3)ccc1Cl ZINC000024865383 518955766 /nfs/dbraw/zinc/95/57/66/518955766.db2.gz WPMBNUVOIOSDNF-UHFFFAOYSA-N 0 0 404.919 3.935 50 30 HHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCCCCC)c(OC)c1 ZINC000028291251 518972171 /nfs/dbraw/zinc/97/21/71/518972171.db2.gz GYCLXAGAPLKHOG-LJQANCHMSA-N 0 0 404.532 3.786 50 30 HHEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCCN1CCOCC1 ZINC000021868803 519154645 /nfs/dbraw/zinc/15/46/45/519154645.db2.gz AMMIJLYKSRQYTB-UHFFFAOYSA-N 0 0 419.597 3.797 50 30 HHEARN CC(=O)N[C@H](CC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C)c1ccccc1 ZINC000032910701 519697168 /nfs/dbraw/zinc/69/71/68/519697168.db2.gz AYCICYKFNVNTBT-VLDJDNEVSA-N 0 0 420.509 3.678 50 30 HHEARN CCCCCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000102772895 520055847 /nfs/dbraw/zinc/05/58/47/520055847.db2.gz NASFOFWADQEXCP-UHFFFAOYSA-N 0 0 418.559 3.874 50 30 biogenic HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 ZINC000034853443 520212547 /nfs/dbraw/zinc/21/25/47/520212547.db2.gz CNGYIJUOEZJSSY-DJKXOVBDSA-N 0 0 411.498 3.561 50 30 HHEARN CCOc1c(Br)cc(Cl)cc1NCC(=O)NC1(C#N)CCCC1 ZINC000040039049 520594786 /nfs/dbraw/zinc/59/47/86/520594786.db2.gz SRVAANARKSIGNK-UHFFFAOYSA-N 0 0 400.704 3.866 50 30 HHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020611312 520742062 /nfs/dbraw/zinc/74/20/62/520742062.db2.gz VMZUVYWQYGCVKH-NHDPSOOVSA-N 0 0 413.470 3.876 50 30 biogenic HHEARN CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2cccc(Cl)c2)n1 ZINC000008882071 520912855 /nfs/dbraw/zinc/91/28/55/520912855.db2.gz CIRYGEZJKNHWMS-UHFFFAOYSA-N 0 0 423.947 3.941 50 30 HHEARN CCOC(=O)[C@@H](NC(=O)c1cccc(C#N)c1)c1c(C)nn(-c2ccc(F)cc2)c1C ZINC000040052591 521078965 /nfs/dbraw/zinc/07/89/65/521078965.db2.gz GHWBBPISXVFFNJ-NRFANRHFSA-N 0 0 420.444 3.534 50 30 HHEARN CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)C1 ZINC000024951919 521111771 /nfs/dbraw/zinc/11/17/71/521111771.db2.gz QBGSUPBDQHBWFK-GFCCVEGCSA-N 0 0 409.458 3.951 50 30 HHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C ZINC000008078882 521357776 /nfs/dbraw/zinc/35/77/76/521357776.db2.gz BVRZHWVIQKBBJU-BQYQJAHWSA-N 0 0 402.403 3.630 50 30 HHEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N\OC(=O)c1ccccc1)CCC2 ZINC000015636565 521418990 /nfs/dbraw/zinc/41/89/90/521418990.db2.gz PZVKUPMEZMEOLS-JCMHNJIXSA-N 0 0 400.456 3.781 50 30 HHEARN CCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)N(CC)CC)c(-c2ccco2)c1C#N ZINC000032741885 521743964 /nfs/dbraw/zinc/74/39/64/521743964.db2.gz XYRITAPRMLLNRG-CQSZACIVSA-N 0 0 414.531 3.620 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccco1 ZINC000020375132 522880316 /nfs/dbraw/zinc/88/03/16/522880316.db2.gz LETWJWVCPVBTPB-HJPURHCSSA-N 0 0 406.482 3.880 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)CCO2 ZINC000001032647 522883501 /nfs/dbraw/zinc/88/35/01/522883501.db2.gz OUIIKVHQFHQMDL-AOMKIAJQSA-N 0 0 405.450 3.749 50 30 HHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000036257398 522894705 /nfs/dbraw/zinc/89/47/05/522894705.db2.gz CEXQDRQXEDRJNH-LFIBNONCSA-N 0 0 413.451 3.563 50 30 HHEARN CN(Cc1ccccc1)C(=O)c1ccc(NN=C2C(=O)Nc3ccc(F)cc32)cc1 ZINC000023312548 523340539 /nfs/dbraw/zinc/34/05/39/523340539.db2.gz GFDQDAQHSXDBQX-UHFFFAOYSA-N 0 0 402.429 3.866 50 30 HHEARN CCn1cc([C@H]2C(C(=O)c3cccs3)C(C(F)(F)F)=Nc3ncnn32)c(C)n1 ZINC000020606580 523479527 /nfs/dbraw/zinc/47/95/27/523479527.db2.gz BMEVEZVIWRAICK-ZDUSSCGKSA-N 0 0 408.409 3.579 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1F ZINC000026459143 523566201 /nfs/dbraw/zinc/56/62/01/523566201.db2.gz VMWSQIWTLANVEN-IBGZPJMESA-N 0 0 408.385 3.601 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000016956207 523792585 /nfs/dbraw/zinc/79/25/85/523792585.db2.gz RXGDVBFNQKQBHT-NRFANRHFSA-N 0 0 409.482 3.946 50 30 HHEARN COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC ZINC000001429623 524173843 /nfs/dbraw/zinc/17/38/43/524173843.db2.gz HZIUUBCXQAFSCC-PKOBYXMFSA-N 0 0 420.509 3.897 50 30 HHEARN COc1ccccc1/C=C(\C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1 ZINC000096481878 524311342 /nfs/dbraw/zinc/31/13/42/524311342.db2.gz FBJZXMPUYXKLDA-HAKLDRHFSA-N 0 0 406.482 3.833 50 30 HHEARN COc1ccc(OC)c(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c1 ZINC000006786204 524803289 /nfs/dbraw/zinc/80/32/89/524803289.db2.gz NDQPWOTUEGHCFR-CIAFOILYSA-N 0 0 406.471 3.523 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000000702710 525218951 /nfs/dbraw/zinc/21/89/51/525218951.db2.gz XNAYWQXMTJUYAE-HXUWFJFHSA-N 0 0 423.421 3.977 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000009319822 525399820 /nfs/dbraw/zinc/39/98/20/525399820.db2.gz HQDIJHVTILIPTN-ZHRRBRCNSA-N 0 0 402.454 3.711 50 30 HHEARN Cc1[nH]c2ccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2c1C ZINC000035351420 525424977 /nfs/dbraw/zinc/42/49/77/525424977.db2.gz YWKPRJVGIZGJBR-UHFFFAOYSA-N 0 0 410.499 3.508 50 30 HHEARN COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3OC)C2=O)c1OC ZINC000023230546 525766428 /nfs/dbraw/zinc/76/64/28/525766428.db2.gz GOTYVKVDEGBWAX-KLCVKJMQSA-N 0 0 409.482 3.703 50 30 HHEARN Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1C ZINC000032594129 525911601 /nfs/dbraw/zinc/91/16/01/525911601.db2.gz OLUZPMBQFDESFE-UHFFFAOYSA-N 0 0 404.495 3.914 50 30 HHEARN COc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973544 526135787 /nfs/dbraw/zinc/13/57/87/526135787.db2.gz CBLVKGJYXCFSST-UHFFFAOYSA-N 0 0 423.492 3.625 50 30 HHEARN COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)s2)c1 ZINC000006784856 526213623 /nfs/dbraw/zinc/21/36/23/526213623.db2.gz AUPFRMXHNLYWAE-KPZWWZAWSA-N 0 0 405.549 3.825 50 30 HHEARN N#CCCN(C(=O)COC(=O)/C=C\c1cccc(Br)c1)c1ccccc1 ZINC000096465795 526449588 /nfs/dbraw/zinc/44/95/88/526449588.db2.gz ZOVPKRPKAXKQRB-KHPPLWFESA-N 0 0 413.271 3.952 50 30 HHEARN N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)S2)CC1 ZINC000026770352 526459650 /nfs/dbraw/zinc/45/96/50/526459650.db2.gz SYBKSMSMQLCVAZ-RGEXLXHISA-N 0 0 410.474 3.587 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000040266639 526752838 /nfs/dbraw/zinc/75/28/38/526752838.db2.gz IEMOPNCIXOHRDD-UHFFFAOYSA-N 0 0 412.471 3.510 50 30 HHEARN N=C(NOC(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1ccc(Cl)cc1 ZINC000041156128 526807023 /nfs/dbraw/zinc/80/70/23/526807023.db2.gz IGORWWJGLVICPG-UHFFFAOYSA-N 0 0 402.813 3.716 50 30 HHEARN Cc1sc2ncn(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)c(=O)c2c1C ZINC000032788758 526897615 /nfs/dbraw/zinc/89/76/15/526897615.db2.gz XMJAGVBIUYTOJS-UHFFFAOYSA-N 0 0 414.918 3.984 50 30 HHEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNC1CCCC1 ZINC000020575824 527138011 /nfs/dbraw/zinc/13/80/11/527138011.db2.gz KJCRNEUYWAUSMT-BOPFTXTBSA-N 0 0 406.504 3.794 50 30 HHEARN O=S(=O)(N/N=C/c1ccccc1C(F)(F)F)c1ccc(Br)cc1 ZINC000001218486 527203743 /nfs/dbraw/zinc/20/37/43/527203743.db2.gz LCIUWVJDHRVPIM-DJKKODMXSA-N 0 0 407.211 3.780 50 30 HHEARN CC[C@@H]1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1 ZINC000023479856 535923839 /nfs/dbraw/zinc/92/38/39/535923839.db2.gz QFEBPVPXADBZHT-CQSZACIVSA-N 0 0 420.517 3.549 50 30 HHEARN CCCCN1C(=O)C[C@H](C(=O)OCc2ccc(C#N)cc2)[C@H]1c1ccc(OC)cc1 ZINC000006082929 557016341 /nfs/dbraw/zinc/01/63/41/557016341.db2.gz SCGQUQFRKGJBAK-JTHBVZDNSA-N 0 0 406.482 4.000 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1F ZINC000000664325 557044781 /nfs/dbraw/zinc/04/47/81/557044781.db2.gz WYLCJVYWSKVIOI-CQSZACIVSA-N 0 0 424.266 3.689 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Cl)c2)o1 ZINC000000702757 557062412 /nfs/dbraw/zinc/06/24/12/557062412.db2.gz PATGTGZENOSISQ-YJBOKZPZSA-N 0 0 401.846 3.999 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1 ZINC000000792593 557081935 /nfs/dbraw/zinc/08/19/35/557081935.db2.gz SQELANIHQTYYDQ-CQSZACIVSA-N 0 0 412.305 3.673 50 30 HHEARN O=C1c2ccccc2N[C@@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2 ZINC000000849530 557100376 /nfs/dbraw/zinc/10/03/76/557100376.db2.gz BIGXJXFHZFXUEC-IBYPTGSDSA-N 0 0 415.405 3.745 50 30 HHEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1 ZINC000001217045 557246329 /nfs/dbraw/zinc/24/63/29/557246329.db2.gz PERWBISHJRHRBQ-YBFXNURJSA-N 0 0 405.819 3.821 50 30 HHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1 ZINC000002077397 557308264 /nfs/dbraw/zinc/30/82/64/557308264.db2.gz INGRJUJUHNUPNM-HZHRSRAPSA-N 0 0 424.478 3.535 50 30 HHEARN O=C(Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1 ZINC000002529734 557354976 /nfs/dbraw/zinc/35/49/76/557354976.db2.gz LAZDTUCWOHVYGT-HYARGMPZSA-N 0 0 414.870 3.872 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1 ZINC000002568419 557357207 /nfs/dbraw/zinc/35/72/07/557357207.db2.gz WBTSWSAOFUQUOO-HZHRSRAPSA-N 0 0 408.479 3.835 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002776429 557385461 /nfs/dbraw/zinc/38/54/61/557385461.db2.gz KEWXTNAHZFBBNJ-IBGZPJMESA-N 0 0 415.486 3.634 50 30 HHEARN O=S(=O)(NCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccc(Cl)cc1 ZINC000003181783 557453879 /nfs/dbraw/zinc/45/38/79/557453879.db2.gz RDQUAELJFLZZPP-UHFFFAOYSA-N 0 0 405.694 3.789 50 30 HHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(O)cc2)C1=O ZINC000004321369 557540610 /nfs/dbraw/zinc/54/06/10/557540610.db2.gz KKNBBDJQRWJSGG-WJDWOHSUSA-N 0 0 412.423 3.844 50 30 HHEARN COc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1OC1CCCC1 ZINC000004363905 557547046 /nfs/dbraw/zinc/54/70/46/557547046.db2.gz MBUSWXGDHBIZRH-UHFFFAOYSA-N 0 0 404.488 3.714 50 30 HHEARN CN(C)c1ccc(C=[NH+][N-]c2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004548856 557565924 /nfs/dbraw/zinc/56/59/24/557565924.db2.gz VRDCAUIMWFGFPN-HKOYGPOVSA-N 0 0 407.566 3.969 50 30 HHEARN O=C1CN(/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)N1 ZINC000004735214 557589019 /nfs/dbraw/zinc/58/90/19/557589019.db2.gz NRFYPZMOGVHSMO-AFUMVMLFSA-N 0 0 415.449 3.730 50 30 HHEARN Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004810318 557600147 /nfs/dbraw/zinc/60/01/47/557600147.db2.gz DNPRUJAAIQIUEP-UHFFFAOYSA-N 0 0 400.778 3.689 50 30 HHEARN C=CCOc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC ZINC000004820944 557602861 /nfs/dbraw/zinc/60/28/61/557602861.db2.gz LOVJFBDHGZOHAQ-INIZCTEOSA-N 0 0 409.280 3.630 50 30 HHEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc(OC)c1OC ZINC000004987429 557621721 /nfs/dbraw/zinc/62/17/21/557621721.db2.gz DEAUDTCDHQTNCH-WBVHZDCISA-N 0 0 407.466 3.717 50 30 HHEARN CC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2[C@H]1c1ccc(Br)cc1 ZINC000005020240 557626580 /nfs/dbraw/zinc/62/65/80/557626580.db2.gz OEXKLBJDXMKPJD-LBPRGKRZSA-N 0 0 406.305 3.612 50 30 HHEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(COc4ccccc4)nn3cnc1O2 ZINC000005350571 557646510 /nfs/dbraw/zinc/64/65/10/557646510.db2.gz SHIFFFGYYYJSMN-FQEVSTJZSA-N 0 0 414.421 3.828 50 30 HHEARN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000005595694 557664125 /nfs/dbraw/zinc/66/41/25/557664125.db2.gz VSABBQOKGMBAPR-QUCCMNQESA-N 0 0 411.429 3.592 50 30 HHEARN Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000006008333 557684137 /nfs/dbraw/zinc/68/41/37/557684137.db2.gz GYNZENQYLKZQRH-LPYMAVHISA-N 0 0 404.499 3.831 50 30 HHEARN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O ZINC000006145505 557691036 /nfs/dbraw/zinc/69/10/36/557691036.db2.gz FTMUCSMYBPUHHC-LZYBPNLTSA-N 0 0 403.391 3.643 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1 ZINC000006621751 557710672 /nfs/dbraw/zinc/71/06/72/557710672.db2.gz GMQGMELXLNGIBD-VFNWGFHPSA-N 0 0 407.466 3.625 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000006739576 557718461 /nfs/dbraw/zinc/71/84/61/557718461.db2.gz MZGAKNIAESXISW-NRFANRHFSA-N 0 0 407.466 3.785 50 30 HHEARN C=CCOc1ccc(-c2nc3s/c(=C\C=C\c4ccccc4OC)c(=O)n3n2)cc1 ZINC000002703785 557743052 /nfs/dbraw/zinc/74/30/52/557743052.db2.gz MJKQBUACGSMJHJ-RQIKSRJSSA-N 0 0 417.490 3.604 50 30 HHEARN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cn2)c1C ZINC000008741448 557803936 /nfs/dbraw/zinc/80/39/36/557803936.db2.gz ACKFSCDDFYEJCX-UFFVCSGVSA-N 0 0 410.390 3.760 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008743921 557804310 /nfs/dbraw/zinc/80/43/10/557804310.db2.gz ALWWPIJQBBEARY-FQEVSTJZSA-N 0 0 419.506 3.988 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@H]2c1cccnc1 ZINC000008970864 557816851 /nfs/dbraw/zinc/81/68/51/557816851.db2.gz YXAOAHBKJWLIKA-SFHVURJKSA-N 0 0 424.464 3.749 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1 ZINC000009270858 557834140 /nfs/dbraw/zinc/83/41/40/557834140.db2.gz BQGZJVOHTUOZDF-MRXNPFEDSA-N 0 0 420.259 3.575 50 30 HHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C ZINC000020029052 558323414 /nfs/dbraw/zinc/32/34/14/558323414.db2.gz JCPUYIVWTASPNE-BOUXLOLZSA-N 0 0 411.498 3.561 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccco1 ZINC000020375140 558358767 /nfs/dbraw/zinc/35/87/67/558358767.db2.gz LETWJWVCPVBTPB-MWTRTKDXSA-N 0 0 406.482 3.880 50 30 HHEARN CC[C@@]1(c2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2)CCCCN(C)C1=O ZINC000004343807 558424352 /nfs/dbraw/zinc/42/43/52/558424352.db2.gz PZBZTBWJXULYBP-QFIPXVFZSA-N 0 0 412.511 3.616 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)c1 ZINC000012631510 558442096 /nfs/dbraw/zinc/44/20/96/558442096.db2.gz BGOUJHKTLDWGDB-NKWDDMGQSA-N 0 0 413.499 3.684 50 30 HHEARN N#CCc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 ZINC000012791919 558466276 /nfs/dbraw/zinc/46/62/76/558466276.db2.gz ZHFSLYJLHQFNQK-SFHVURJKSA-N 0 0 417.490 3.631 50 30 HHEARN Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(Cl)cc3)c2c1C#N ZINC000004384552 558483651 /nfs/dbraw/zinc/48/36/51/558483651.db2.gz QXKCBGFBIXVXGV-QGZVFWFLSA-N 0 0 406.873 3.561 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000013137072 558521271 /nfs/dbraw/zinc/52/12/71/558521271.db2.gz GCWVHZJBZDBROL-SLDJAQPHSA-N 0 0 401.517 3.777 50 30 HHEARN COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N1C ZINC000013425277 558532373 /nfs/dbraw/zinc/53/23/73/558532373.db2.gz UJSBFVKJKSKVTP-VFOOBRQFSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1ccc(C(C)C)c(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)c1 ZINC000004512550 558627672 /nfs/dbraw/zinc/62/76/72/558627672.db2.gz LZMVBTOEWSGSLP-WSDLNYQXSA-N 0 0 416.503 3.652 50 30 HHEARN CCOc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccc(F)cc1 ZINC000004524417 558654049 /nfs/dbraw/zinc/65/40/49/558654049.db2.gz JXBXRFOYKQDCPV-YBFXNURJSA-N 0 0 414.458 3.910 50 30 HHEARN Cc1ccccc1C(=S)N/N=C1/c2ccccc2N(CN2CCCC[C@H]2C)C1=O ZINC000004545587 558664783 /nfs/dbraw/zinc/66/47/83/558664783.db2.gz MPNOTKWTMNJVEH-PJXFJRINSA-N 0 0 406.555 3.843 50 30 HHEARN C#Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OC)c2)c1 ZINC000072271988 558677100 /nfs/dbraw/zinc/67/71/00/558677100.db2.gz MXXCJDTYBLEYLZ-UHFFFAOYSA-N 0 0 405.475 3.850 50 30 HHEARN CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000004564960 558730346 /nfs/dbraw/zinc/73/03/46/558730346.db2.gz NVRYODXKQCSTAB-QBEKEKFNSA-N 0 0 412.471 3.965 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1OC ZINC000015659974 558748047 /nfs/dbraw/zinc/74/80/47/558748047.db2.gz HDTARIFGHXVREB-RYFGYPJOSA-N 0 0 403.891 3.521 50 30 HHEARN Cc1ccc(NC(=S)[C@@H](C#N)c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)cc1 ZINC000015979953 558765044 /nfs/dbraw/zinc/76/50/44/558765044.db2.gz IZCWMYDWUOLLFD-SFHVURJKSA-N 0 0 415.526 3.753 50 30 HHEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1 ZINC000016737208 558802782 /nfs/dbraw/zinc/80/27/82/558802782.db2.gz JMRPCTGAUHCJQH-FQEVSTJZSA-N 0 0 413.445 3.575 50 30 HHEARN COc1ccc([C@H]2CC(=O)c3cc(C#N)c(=O)n(-c4cccc(F)c4)c3C2)cc1OC ZINC000032985461 558805846 /nfs/dbraw/zinc/80/58/46/558805846.db2.gz XXVUVVYKEJXULO-OAHLLOKOSA-N 0 0 418.424 3.778 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3ccc(F)cc3)o2)c(C)c1 ZINC000017082375 558814430 /nfs/dbraw/zinc/81/44/30/558814430.db2.gz YAILDYUTJAPWNF-WSDLNYQXSA-N 0 0 402.447 3.927 50 30 HHEARN CCCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000017089259 558817928 /nfs/dbraw/zinc/81/79/28/558817928.db2.gz REKVKQAHXWLTGY-HAHDFKILSA-N 0 0 412.515 3.740 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1C ZINC000017138435 558823757 /nfs/dbraw/zinc/82/37/57/558823757.db2.gz ROPISAHFIWTSLS-OAQYLSRUSA-N 0 0 424.497 3.794 50 30 HHEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc1OC ZINC000018219472 558833990 /nfs/dbraw/zinc/83/39/90/558833990.db2.gz SZUXSPDFLHFXPC-QGZVFWFLSA-N 0 0 400.504 3.675 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3OC)C2)cc1 ZINC000018222931 558834075 /nfs/dbraw/zinc/83/40/75/558834075.db2.gz AQOJRIXMLFYRIZ-OYHNWAKOSA-N 0 0 402.454 3.711 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000018255951 558835004 /nfs/dbraw/zinc/83/50/04/558835004.db2.gz SCWPZQWSEPPJTP-HXUWFJFHSA-N 0 0 404.422 3.770 50 30 HHEARN CSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1C(=O)C[C@@H](c3ccccc3O)CC1=N2 ZINC000013555019 558843374 /nfs/dbraw/zinc/84/33/74/558843374.db2.gz ZKCQLHKENOVCJO-RNODOKPDSA-N 0 0 420.494 3.827 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(c4cccc(C(C)=O)c4)CC3=O)n2)cc1 ZINC000013722176 558858994 /nfs/dbraw/zinc/85/89/94/558858994.db2.gz RQMBSRSQAFCYAU-UHFFFAOYSA-N 0 0 405.479 3.738 50 30 HHEARN COc1ccc(NC(=O)COc2nc(CC(C)C)c3c(c2C#N)CCC3)c(OC)c1 ZINC000013727711 558860779 /nfs/dbraw/zinc/86/07/79/558860779.db2.gz JOXBYXYFHDOHOX-UHFFFAOYSA-N 0 0 409.486 3.675 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019313848 558866918 /nfs/dbraw/zinc/86/69/18/558866918.db2.gz JHGDVEJWBIFNBE-UZUQRXQVSA-N 0 0 417.461 3.950 50 30 HHEARN O=C(O/N=C1\c2ccccc2N(C(=O)c2ccc(F)cc2)C1=O)c1ccc(F)cc1 ZINC000004680663 558894075 /nfs/dbraw/zinc/89/40/75/558894075.db2.gz OYNDAHXUGNRKAB-NCELDCMTSA-N 0 0 406.344 3.713 50 30 HHEARN Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000071606595 558905923 /nfs/dbraw/zinc/90/59/23/558905923.db2.gz JLWNIBRSVNTKHT-UHFFFAOYSA-N 0 0 403.500 3.749 50 30 HHEARN Cc1nc2ccccc2c(=O)n1N=Cc1c[nH]nc1-c1ccc(Br)cc1 ZINC000004727799 558984832 /nfs/dbraw/zinc/98/48/32/558984832.db2.gz XHTQBILAVJSYAD-SSDVNMTOSA-N 0 0 408.259 3.740 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1 ZINC000004728094 558985123 /nfs/dbraw/zinc/98/51/23/558985123.db2.gz KKUUBILUKHOVEW-SPEDKVCISA-N 0 0 407.441 3.619 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1cccc(C)c1 ZINC000004814822 559077744 /nfs/dbraw/zinc/07/77/44/559077744.db2.gz YDNWHVIVTFATBK-UHFFFAOYSA-N 0 0 414.560 3.974 50 30 HHEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCc2c[nH]cn2)n1 ZINC000004818560 559118230 /nfs/dbraw/zinc/11/82/30/559118230.db2.gz YJBONTCCULTVFX-UHFFFAOYSA-N 0 0 419.533 3.555 50 30 HHEARN CC1(C)CC(=O)C(C(c2cccc(O)c2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100003720 559128320 /nfs/dbraw/zinc/12/83/20/559128320.db2.gz LFMUVCJTXFHQRO-GOSISDBHSA-N 0 0 400.471 3.957 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(O)c1 ZINC000101315525 559145903 /nfs/dbraw/zinc/14/59/03/559145903.db2.gz OGRLJLSYBVESHM-SIJSFFJVSA-N 0 0 408.454 3.632 50 30 HHEARN COc1ccc(C(=O)C2CCN([C@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1 ZINC000014327909 559164095 /nfs/dbraw/zinc/16/40/95/559164095.db2.gz YFTWVJOYKFVYIL-LJQANCHMSA-N 0 0 419.525 3.925 50 30 HHEARN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 ZINC000014469768 559166892 /nfs/dbraw/zinc/16/68/92/559166892.db2.gz UBROIXFJFGWZEM-UHFFFAOYSA-N 0 0 422.462 3.611 50 30 HHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1 ZINC000100196384 559176769 /nfs/dbraw/zinc/17/67/69/559176769.db2.gz SWCSLSXPMMYSPH-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc12 ZINC000023883185 559181438 /nfs/dbraw/zinc/18/14/38/559181438.db2.gz KYAHQEKJMBHZST-UHFFFAOYSA-N 0 0 421.570 3.892 50 30 HHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N\c2ccc(Cl)cc2)S1 ZINC000100294660 559193023 /nfs/dbraw/zinc/19/30/23/559193023.db2.gz UCJQKRUPRQDTQW-QQMHEVNUSA-N 0 0 403.891 3.939 50 30 HHEARN O=c1c(C=[NH+]Cc2cccnc2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000100405503 559198961 /nfs/dbraw/zinc/19/89/61/559198961.db2.gz ALMNXFVOOZCMLA-RMORIDSASA-N 0 0 403.389 3.808 50 30 HHEARN COc1ccc(-c2n[nH]cc2-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1 ZINC000004908479 559200973 /nfs/dbraw/zinc/20/09/73/559200973.db2.gz NQELPTUAIYMSEO-UHFFFAOYSA-N 0 0 405.421 3.879 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cc2coc3cc(O)ccc23)c1 ZINC000004918073 559204519 /nfs/dbraw/zinc/20/45/19/559204519.db2.gz WWFUPFKOFWFJHX-UHFFFAOYSA-N 0 0 406.438 3.788 50 30 HHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000004943711 559214400 /nfs/dbraw/zinc/21/44/00/559214400.db2.gz OKRZALNKKURKQX-UHFFFAOYSA-N 0 0 409.442 3.591 50 30 HHEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccccc3F)n2)cc1 ZINC000004955668 559216584 /nfs/dbraw/zinc/21/65/84/559216584.db2.gz IDNITYIEFSUBNO-RGVLZGJSSA-N 0 0 404.492 3.646 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(C)c(C)c2c1=O ZINC000005017270 559228587 /nfs/dbraw/zinc/22/85/87/559228587.db2.gz XLGCEYBJKVMBHP-UHFFFAOYSA-N 0 0 401.513 3.697 50 30 HHEARN CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(/Cl)CC)cc1)C(F)(F)F ZINC000100678941 559254577 /nfs/dbraw/zinc/25/45/77/559254577.db2.gz XEHFWYXEEFGGSM-NGZBARDMSA-N 0 0 410.776 3.535 50 30 HHEARN CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2 ZINC000005156303 559258590 /nfs/dbraw/zinc/25/85/90/559258590.db2.gz IHXVLMIOLKKUPZ-IBGZPJMESA-N 0 0 402.457 3.591 50 30 HHEARN COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@H]1c1ccco1 ZINC000248235205 559269138 /nfs/dbraw/zinc/26/91/38/559269138.db2.gz BVOOUEWQWSAGKB-SMOZNVCYSA-N 0 0 404.466 3.946 50 30 HHEARN C=CCn1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nnc1-c1ccc(OC)cc1 ZINC000005209002 560538713 /nfs/dbraw/zinc/53/87/13/560538713.db2.gz MZJSKVUFOZXAPD-HZPDHXFCSA-N 0 0 400.548 3.736 50 30 HHEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000005270204 560560514 /nfs/dbraw/zinc/56/05/14/560560514.db2.gz YQFZAIUPLRFKOM-HYLQGWQCSA-N 0 0 412.964 3.522 50 30 HHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@@H]1c1ccco1 ZINC000005345121 560569672 /nfs/dbraw/zinc/56/96/72/560569672.db2.gz PGHDKBPINCWGCE-LJQANCHMSA-N 0 0 415.453 3.838 50 30 HHEARN CCOc1cc(C(=O)C=C2NCCc3cc4c(cc32)OCO4)ccc1OC(F)F ZINC000005428034 560585890 /nfs/dbraw/zinc/58/58/90/560585890.db2.gz QLISPKWAWHMTBT-GDNBJRDFSA-N 0 0 403.381 3.785 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005446212 560588208 /nfs/dbraw/zinc/58/82/08/560588208.db2.gz ZKZDQCTXWOHQBQ-TZIWHRDSSA-N 0 0 407.466 3.761 50 30 HHEARN Cc1cccc(NC(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c1 ZINC000003220344 560589738 /nfs/dbraw/zinc/58/97/38/560589738.db2.gz YDGRLSBBDAVEMQ-MDZDMXLPSA-N 0 0 406.360 3.848 50 30 HHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1 ZINC000005529531 560605831 /nfs/dbraw/zinc/60/58/31/560605831.db2.gz YJUDYOPKUHFMAL-BHIFYINESA-N 0 0 413.408 3.748 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1C ZINC000005779516 560627556 /nfs/dbraw/zinc/62/75/56/560627556.db2.gz QEPHXOXDOSVTDH-CMDGGOBGSA-N 0 0 413.470 3.756 50 30 HHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Cl)s1 ZINC000008355475 560636525 /nfs/dbraw/zinc/63/65/25/560636525.db2.gz KUGOITDNDRRTHB-UHFFFAOYSA-N 0 0 411.936 3.905 50 30 HHEARN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1 ZINC000017180107 560703037 /nfs/dbraw/zinc/70/30/37/560703037.db2.gz LPSQLVOLHMQEAC-NRFANRHFSA-N 0 0 400.434 3.869 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1 ZINC000000813826 560725817 /nfs/dbraw/zinc/72/58/17/560725817.db2.gz BXKIOXVIVSJNLB-UHFFFAOYSA-N 0 0 400.548 3.605 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(C(=O)c2ccccc2)s1 ZINC000206682623 560729607 /nfs/dbraw/zinc/72/96/07/560729607.db2.gz YYURLUUBIBYSOL-UHFFFAOYSA-N 0 0 423.881 3.759 50 30 HHEARN CC(=CC(=O)C(F)(F)F)Nc1ccccc1C(=O)N1NC(C)=C[C@@]1(O)C(F)(F)F ZINC000018285924 560786388 /nfs/dbraw/zinc/78/63/88/560786388.db2.gz CCYUKMGLRJJCFX-LOWQCSRCSA-N 0 0 423.313 3.606 50 30 HHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101284729 560790590 /nfs/dbraw/zinc/79/05/90/560790590.db2.gz XZRDWLCDCUCXCX-SFHVURJKSA-N 0 0 414.466 3.774 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000102434721 560811172 /nfs/dbraw/zinc/81/11/72/560811172.db2.gz ZTOQDOAFDUSVLF-MRJHHRETSA-N 0 0 409.482 3.770 50 30 HHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@@H]3C2=O)cc1 ZINC000102764311 560825084 /nfs/dbraw/zinc/82/50/84/560825084.db2.gz YJUDYOPKUHFMAL-FDFHNCONSA-N 0 0 413.408 3.748 50 30 HHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102804046 560826798 /nfs/dbraw/zinc/82/67/98/560826798.db2.gz LAGCCVACXVXKMZ-YDJIHCHBSA-N 0 0 404.422 3.926 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000102805134 560827081 /nfs/dbraw/zinc/82/70/81/560827081.db2.gz RUTRORKAMUGOJH-NHFXJNLRSA-N 0 0 420.421 3.627 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102800489 560828504 /nfs/dbraw/zinc/82/85/04/560828504.db2.gz RVJDXSPBZSXHFU-MRJHHRETSA-N 0 0 408.498 3.519 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Br)c1 ZINC000102800312 560828577 /nfs/dbraw/zinc/82/85/77/560828577.db2.gz LAGHPQZEZZSFJT-IDTYTIONSA-N 0 0 422.300 3.579 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102820414 560829518 /nfs/dbraw/zinc/82/95/18/560829518.db2.gz NEOSETPBSVMPER-YDJIHCHBSA-N 0 0 419.506 3.831 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 ZINC000102889954 560832927 /nfs/dbraw/zinc/83/29/27/560832927.db2.gz SOOHJTKFMIJYDL-WOOAAIBNSA-N 0 0 415.511 3.994 50 30 HHEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102926685 560834467 /nfs/dbraw/zinc/83/44/67/560834467.db2.gz WOZLCPMURISAQK-MRJHHRETSA-N 0 0 419.433 3.919 50 30 HHEARN C[C@@H]1C(=O)C(c2nc(-c3ccc(C#N)cc3)cs2)=C(N)N1Cc1cccc(F)c1 ZINC000103316765 560840788 /nfs/dbraw/zinc/84/07/88/560840788.db2.gz WQFPXTARIHNYAU-CYBMUJFWSA-N 0 0 404.470 3.922 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1 ZINC000100248507 560850269 /nfs/dbraw/zinc/85/02/69/560850269.db2.gz QGPVBOLNRLRVIC-QCLNCQLRSA-N 0 0 413.499 3.684 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NCc2ccncc2)cc1 ZINC000045939692 568421677 /nfs/dbraw/zinc/42/16/77/568421677.db2.gz LZQUFZSILAJFFB-UHFFFAOYSA-N 0 0 416.481 3.965 50 30 HHEARN CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)c1 ZINC000046125946 568428537 /nfs/dbraw/zinc/42/85/37/568428537.db2.gz FECQXABRHCIUGP-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2)cc1 ZINC000046125826 568428547 /nfs/dbraw/zinc/42/85/47/568428547.db2.gz UPFXFVCBXRHDHL-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2)c1 ZINC000046125798 568428551 /nfs/dbraw/zinc/42/85/51/568428551.db2.gz NHZDXRAZWQZOKE-UHFFFAOYSA-N 0 0 401.470 3.747 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NC[C@H]1CCCO1 ZINC000046131103 568429408 /nfs/dbraw/zinc/42/94/08/568429408.db2.gz PNFVDPWAVBTXAK-GOSISDBHSA-N 0 0 411.502 3.643 50 30 HHEARN CN(C)c1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046131693 568429517 /nfs/dbraw/zinc/42/95/17/568429517.db2.gz DOFIXFXMLJKLGY-KRWDZBQOSA-N 0 0 418.900 3.922 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@H]2CCCO2)cc1 ZINC000046133313 568429518 /nfs/dbraw/zinc/42/95/18/568429518.db2.gz NVRPUECYFFECDX-LJQANCHMSA-N 0 0 411.502 3.643 50 30 HHEARN C=CCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1c(C)c(C)sc12 ZINC000005695799 568453800 /nfs/dbraw/zinc/45/38/00/568453800.db2.gz NGLJVFLUKHUSAW-UHFFFAOYSA-N 0 0 404.451 3.898 50 30 HHEARN Cc1cc(C)n(NC(=O)c2ccc(COc3ccccc3Cl)cc2)c(=O)c1C#N ZINC000000654370 568459446 /nfs/dbraw/zinc/45/94/46/568459446.db2.gz UKNBYCPDBZMCDO-UHFFFAOYSA-N 0 0 407.857 3.953 50 30 HHEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000012348291 568495382 /nfs/dbraw/zinc/49/53/82/568495382.db2.gz NXENTKVCYCUSHO-FQEVSTJZSA-N 0 0 417.465 3.747 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CN1CCN(Cc3ccc(Cl)s3)CC1)CCC2 ZINC000022775811 568499523 /nfs/dbraw/zinc/49/95/23/568499523.db2.gz JSVKCUZTJAWNLC-UHFFFAOYSA-N 0 0 420.991 3.580 50 30 HHEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCCC)C2=C1C(=O)CC(C)(C)C2 ZINC000020069810 568587222 /nfs/dbraw/zinc/58/72/22/568587222.db2.gz BDGKNPSRPQMEOB-LJQANCHMSA-N 0 0 402.457 3.879 50 30 HHEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2 ZINC000020112789 568589253 /nfs/dbraw/zinc/58/92/53/568589253.db2.gz NXCVLNOBTPIZBZ-QGZVFWFLSA-N 0 0 413.857 3.501 50 30 biogenic HHEARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)[C@H]1CCC[N@@H+]1C1CCOCC1 ZINC000095455056 568616695 /nfs/dbraw/zinc/61/66/95/568616695.db2.gz HODQNDRFEFDZNR-GOSISDBHSA-N 0 0 408.564 3.581 50 30 HHEARN CCc1c(C#N)c(N)nc(SCC(=O)c2ccc(Br)cc2)c1C#N ZINC000020840909 568644470 /nfs/dbraw/zinc/64/44/70/568644470.db2.gz VXVDJUODHUHAPD-UHFFFAOYSA-N 0 0 401.289 3.707 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3ccc(O)cc3)C2)cc1 ZINC000012389296 568691189 /nfs/dbraw/zinc/69/11/89/568691189.db2.gz ABLXFKFCSRJBFC-XOBRGWDASA-N 0 0 404.426 3.763 50 30 HHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000000849261 568710858 /nfs/dbraw/zinc/71/08/58/568710858.db2.gz SOTBQONRVKIDSB-GLEDVZQVSA-N 0 0 413.499 3.684 50 30 HHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 ZINC000229940177 568715993 /nfs/dbraw/zinc/71/59/93/568715993.db2.gz AVIXOVHIYMFHQP-YCGMZMFZSA-N 0 0 417.527 3.703 50 30 HHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1 ZINC000012418413 568718744 /nfs/dbraw/zinc/71/87/44/568718744.db2.gz BUGPZVNBVLOGFC-UHFFFAOYSA-N 0 0 420.444 3.713 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 ZINC000012421046 568720782 /nfs/dbraw/zinc/72/07/82/568720782.db2.gz DSLNMQAZIQBNMH-UHFFFAOYSA-N 0 0 424.526 3.898 50 30 HHEARN N#Cc1ccc(NC2=C(C(=O)Nc3ccc(F)cc3)S(=O)(=O)c3ccccc32)cc1 ZINC000015019360 568744565 /nfs/dbraw/zinc/74/45/65/568744565.db2.gz ZPHHIZAEERGZSS-UHFFFAOYSA-N 0 0 419.437 3.904 50 30 HHEARN Cc1oc(C2CCN(C(=O)Nc3cccc(C#N)c3)CC2)nc1C(=O)N1CCCC1 ZINC000096397083 568745813 /nfs/dbraw/zinc/74/58/13/568745813.db2.gz KOCFLNUJPABKHU-UHFFFAOYSA-N 0 0 407.474 3.502 50 30 HHEARN COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 ZINC000001060237 568766280 /nfs/dbraw/zinc/76/62/80/568766280.db2.gz MSOOJAGDHLYXSV-OAQYLSRUSA-N 0 0 418.493 3.958 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 ZINC000001091389 568769084 /nfs/dbraw/zinc/76/90/84/568769084.db2.gz ISEXWGDFCNCGGU-PGAZUGQPSA-N 0 0 418.452 3.698 50 30 HHEARN Cc1cc(C)c(C#N)c(SC[C@H](O)CS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000001142095 568772319 /nfs/dbraw/zinc/77/23/19/568772319.db2.gz QELZQMGXQCWJCO-KRWDZBQOSA-N 0 0 418.584 3.795 50 30 HHEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000002480211 568774302 /nfs/dbraw/zinc/77/43/02/568774302.db2.gz ZXKYBZYNHXPEGZ-FBTHGLLTSA-N 0 0 423.538 3.934 50 30 HHEARN CN(CCOc1ccc(Br)cc1)C(=O)COc1ccc(C#N)cc1Cl ZINC000028141806 568780948 /nfs/dbraw/zinc/78/09/48/568780948.db2.gz XWBVKPNTTRUMKH-UHFFFAOYSA-N 0 0 423.694 3.890 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000002636353 568792194 /nfs/dbraw/zinc/79/21/94/568792194.db2.gz DYOOAALKCVOUOV-OAQYLSRUSA-N 0 0 409.515 3.733 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc(CC)cc2c1=O ZINC000002657526 568798140 /nfs/dbraw/zinc/79/81/40/568798140.db2.gz YQBXUXPJYXREJI-UHFFFAOYSA-N 0 0 411.552 3.888 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 ZINC000002660781 568799100 /nfs/dbraw/zinc/79/91/00/568799100.db2.gz IFOGKTNXVCLEEZ-JOCHJYFZSA-N 0 0 420.542 3.535 50 30 HHEARN COc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc(OC)c1OC ZINC000002748386 568805986 /nfs/dbraw/zinc/80/59/86/568805986.db2.gz UGELUHDXNSYGSK-UHFFFAOYSA-N 0 0 418.471 3.772 50 30 HHEARN COc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)cc1OCC#N ZINC000002772802 568808052 /nfs/dbraw/zinc/80/80/52/568808052.db2.gz PNNTVBZSCNMDSC-RGVLZGJSSA-N 0 0 419.304 3.681 50 30 HHEARN COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SCC(N)=O)n2)cc1 ZINC000002807437 568810976 /nfs/dbraw/zinc/81/09/76/568810976.db2.gz KEBHKCCJFBVFES-UHFFFAOYSA-N 0 0 405.479 3.882 50 30 HHEARN COc1ccc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001210654 568825898 /nfs/dbraw/zinc/82/58/98/568825898.db2.gz NRXCAFWOWAKAMN-BSYVCWPDSA-N 0 0 407.382 3.616 50 30 HHEARN C/C(=N\N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1cccs1 ZINC000005910182 568829240 /nfs/dbraw/zinc/82/92/40/568829240.db2.gz IMZVJWKGLWIICI-YVJZOELXSA-N 0 0 406.920 3.742 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005923814 568829736 /nfs/dbraw/zinc/82/97/36/568829736.db2.gz ZCKNMMFKKKFMFP-OAHLLOKOSA-N 0 0 412.471 3.745 50 30 HHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005923899 568829884 /nfs/dbraw/zinc/82/98/84/568829884.db2.gz UPZUXTKMTUWXTE-KRWDZBQOSA-N 0 0 410.543 3.903 50 30 HHEARN N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 ZINC000003221706 568863550 /nfs/dbraw/zinc/86/35/50/568863550.db2.gz FPWXQZKENGPEIJ-UHFFFAOYSA-N 0 0 403.891 3.639 50 30 HHEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc2ccccc21 ZINC000003646491 568866094 /nfs/dbraw/zinc/86/60/94/568866094.db2.gz AXNVEMSTUFUGAG-LJQANCHMSA-N 0 0 421.456 3.875 50 30 HHEARN COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1 ZINC000003378212 568891766 /nfs/dbraw/zinc/89/17/66/568891766.db2.gz SBTVYKIWRGGMQL-UHFFFAOYSA-N 0 0 400.438 3.870 50 30 HHEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)NC1CC1 ZINC000003450493 568905553 /nfs/dbraw/zinc/90/55/53/568905553.db2.gz JRUIXXGLYYLZIQ-UHFFFAOYSA-N 0 0 403.554 3.743 50 30 HHEARN COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OC ZINC000003585729 568917484 /nfs/dbraw/zinc/91/74/84/568917484.db2.gz YTVOQXOJTKBBEY-AWEZNQCLSA-N 0 0 413.543 3.832 50 30 HHEARN Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000058447263 568919287 /nfs/dbraw/zinc/91/92/87/568919287.db2.gz KSICOHAYPJMHPJ-UHFFFAOYSA-N 0 0 403.313 3.934 50 30 HHEARN N#Cc1cccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2)c1 ZINC000012730510 568922565 /nfs/dbraw/zinc/92/25/65/568922565.db2.gz YGOIMXGCHJJEES-UHFFFAOYSA-N 0 0 423.538 3.760 50 30 HHEARN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)C=CO)O1 ZINC000003985079 568931238 /nfs/dbraw/zinc/93/12/38/568931238.db2.gz YZBGWFSBZCVQPL-WNYNNKGASA-N 0 0 416.558 3.968 50 30 biogenic HHEARN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)c(=O)n(-c2ccccc2)n1C ZINC000004004571 568932992 /nfs/dbraw/zinc/93/29/92/568932992.db2.gz BMODBGRIOSAUCJ-HZHRSRAPSA-N 0 0 405.458 3.743 50 30 HHEARN CNC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1Cl ZINC000218507943 568935507 /nfs/dbraw/zinc/93/55/07/568935507.db2.gz BWFGTGUWGFSEFS-UHFFFAOYSA-N 0 0 424.913 3.540 50 30 HHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000016807944 568938076 /nfs/dbraw/zinc/93/80/76/568938076.db2.gz SCAIEJOTYAMZHM-VXLYETTFSA-N 0 0 418.866 3.772 50 30 HHEARN N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000004100224 568942622 /nfs/dbraw/zinc/94/26/22/568942622.db2.gz AKHJCAFYNPQDMG-UHFFFAOYSA-N 0 0 415.540 3.729 50 30 HHEARN CCN(CC)c1nc(N=NCc2ccc3c(c2)OCO3)nc(Nc2ccccc2)n1 ZINC000004179541 568949245 /nfs/dbraw/zinc/94/92/45/568949245.db2.gz XHTDNQKRLUAAKU-LPYMAVHISA-N 0 0 405.462 3.636 50 30 HHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN(C)[C@@H](C)c2ccc(F)cc2)c1C#N ZINC000229719056 568954790 /nfs/dbraw/zinc/95/47/90/568954790.db2.gz BUJQFBGKUBHXHP-FXAWDEMLSA-N 0 0 412.509 3.926 50 30 HHEARN C=CCOc1ccc(Br)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O ZINC000006300067 568967341 /nfs/dbraw/zinc/96/73/41/568967341.db2.gz WXRVSVHMLJABRF-UHFFFAOYSA-N 0 0 419.279 3.668 50 30 HHEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2cccc(NC(=O)C(C)(C)C)c2)C1=O ZINC000006686559 568968761 /nfs/dbraw/zinc/96/87/61/568968761.db2.gz UWSRVHNKGRMKTG-XMMPIXPASA-N 0 0 406.482 3.664 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000012811739 568985575 /nfs/dbraw/zinc/98/55/75/568985575.db2.gz WIXFJJKJWZZJTB-QGZVFWFLSA-N 0 0 402.454 3.767 50 30 HHEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 ZINC000010059138 568987770 /nfs/dbraw/zinc/98/77/70/568987770.db2.gz KVQJJCQXZXGJJJ-KRWDZBQOSA-N 0 0 424.703 3.604 50 30 HHEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(CC)cc3s2)c1 ZINC000014227131 569002365 /nfs/dbraw/zinc/00/23/65/569002365.db2.gz GNPSARQCXYOEGF-UHFFFAOYSA-N 0 0 401.513 3.575 50 30 HHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 ZINC000016788608 569005418 /nfs/dbraw/zinc/00/54/18/569005418.db2.gz SLHNCCHSBICNMR-UHFFFAOYSA-N 0 0 401.442 3.925 50 30 HHEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)ccc2C)CC1=O ZINC000016903591 569005474 /nfs/dbraw/zinc/00/54/74/569005474.db2.gz PNMOONNAJHXUDH-WOJBJXKFSA-N 0 0 419.525 3.595 50 30 HHEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001061132 569006233 /nfs/dbraw/zinc/00/62/33/569006233.db2.gz UFYWQMNONIJZSC-UHFFFAOYSA-N 0 0 424.482 3.947 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000001143518 569006350 /nfs/dbraw/zinc/00/63/50/569006350.db2.gz XLSZQJZQHPJHNN-UHFFFAOYSA-N 0 0 421.482 3.721 50 30 HHEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(C)c(C)c2c1=O ZINC000001772352 569006830 /nfs/dbraw/zinc/00/68/30/569006830.db2.gz JMNDDYJEKGENPY-UHFFFAOYSA-N 0 0 416.553 3.925 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1C ZINC000002323753 569007172 /nfs/dbraw/zinc/00/71/72/569007172.db2.gz UAHMBUMRPMJKDS-UHFFFAOYSA-N 0 0 422.510 3.942 50 30 HHEARN Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H](OS(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000101142140 569013175 /nfs/dbraw/zinc/01/31/75/569013175.db2.gz IENSZYUGMWSURL-HDICACEKSA-N 0 0 424.540 3.725 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000006149730 569015121 /nfs/dbraw/zinc/01/51/21/569015121.db2.gz GYXJYKMCHBFJSW-IBGZPJMESA-N 0 0 410.426 3.982 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N2 ZINC000017243126 569017201 /nfs/dbraw/zinc/01/72/01/569017201.db2.gz IBMNBURUYZEGMM-AWEZNQCLSA-N 0 0 403.529 3.893 50 30 HHEARN COCc1cc(C)nc(N=NCc2cc(OC)c(OC)cc2Br)c1C#N ZINC000006177736 569017532 /nfs/dbraw/zinc/01/75/32/569017532.db2.gz FCSXFEOILKPVJF-ZVBGSRNCSA-N 0 0 419.279 3.634 50 30 HHEARN C=CCN(C(=O)Cn1cc(C(=O)OC)c2ccccc21)c1nc2c(s1)CCCC2 ZINC000019295483 569017864 /nfs/dbraw/zinc/01/78/64/569017864.db2.gz CYZSCZZLUFPEES-UHFFFAOYSA-N 0 0 409.511 3.982 50 30 HHEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1Cl)N(C)C ZINC000012938379 569028012 /nfs/dbraw/zinc/02/80/12/569028012.db2.gz FUDSSPAICQFQBB-DNVCBOLYSA-N 0 0 423.904 3.778 50 30 HHEARN CC(=O)c1cc2c(cc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1)OCO2 ZINC000006235120 569034228 /nfs/dbraw/zinc/03/42/28/569034228.db2.gz UAOIJWUBRWNCFP-UHFFFAOYSA-N 0 0 422.462 3.866 50 30 HHEARN C#CCNC(=O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc21 ZINC000012999806 569049198 /nfs/dbraw/zinc/04/91/98/569049198.db2.gz QUMHUOFTSCLNJQ-UHFFFAOYSA-N 0 0 418.341 3.962 50 30 HHEARN CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000002050134 569071031 /nfs/dbraw/zinc/07/10/31/569071031.db2.gz VRZOKRZWVVZDNI-KRWDZBQOSA-N 0 0 419.469 3.887 50 30 HHEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)c3ccco3)C2=O)c1 ZINC000036166920 569102866 /nfs/dbraw/zinc/10/28/66/569102866.db2.gz NNLZDKUCSCBDPR-HSZRJFAPSA-N 0 0 415.474 3.740 50 30 HHEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)C3CCC3)C2=O)c1 ZINC000036166931 569102894 /nfs/dbraw/zinc/10/28/94/569102894.db2.gz DPYAQFPIWLBJSM-HSZRJFAPSA-N 0 0 403.507 3.633 50 30 HHEARN COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)c1 ZINC000006784857 569121227 /nfs/dbraw/zinc/12/12/27/569121227.db2.gz AUPFRMXHNLYWAE-SGTLLEGYSA-N 0 0 405.549 3.825 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C ZINC000006792643 569124698 /nfs/dbraw/zinc/12/46/98/569124698.db2.gz BYQNOQCHPODXNL-UHFFFAOYSA-N 0 0 411.458 3.839 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)c1C#N ZINC000036390026 569165623 /nfs/dbraw/zinc/16/56/23/569165623.db2.gz MLDPTQXFSUXVHH-XNJGSVPQSA-N 0 0 401.532 3.793 50 30 HHEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccc(F)cc1 ZINC000006913253 569179496 /nfs/dbraw/zinc/17/94/96/569179496.db2.gz PXYAGTLFYDYNTN-UHFFFAOYSA-N 0 0 413.503 3.774 50 30 HHEARN CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000007018205 569201303 /nfs/dbraw/zinc/20/13/03/569201303.db2.gz KHCNYVOZOPRDIT-UHFFFAOYSA-N 0 0 411.333 3.549 50 30 HHEARN Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000007338235 569234048 /nfs/dbraw/zinc/23/40/48/569234048.db2.gz FCYDMVQSHZYXKK-QGZVFWFLSA-N 0 0 402.454 3.767 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCCS(=O)(=O)c3ccccc3)sc2C1 ZINC000010218308 569253641 /nfs/dbraw/zinc/25/36/41/569253641.db2.gz GXRSMFQVDBQSQQ-AWEZNQCLSA-N 0 0 402.541 3.937 50 30 HHEARN N#Cc1ncn(CC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)n1 ZINC000014143630 569258755 /nfs/dbraw/zinc/25/87/55/569258755.db2.gz YZDARLHUSJHKOC-UHFFFAOYSA-N 0 0 418.457 3.646 50 30 HHEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2ccc(F)cc2F)c1 ZINC000016890329 569266821 /nfs/dbraw/zinc/26/68/21/569266821.db2.gz UQJAWDRBVGYRPQ-UHFFFAOYSA-N 0 0 406.392 3.855 50 30 HHEARN CCNC(=O)c1ccc(NC(=O)Nc2ccc(NC(=O)OCC)c(C#N)c2)c(C)c1 ZINC000089977504 569270579 /nfs/dbraw/zinc/27/05/79/569270579.db2.gz JMSQTMOQWJCWHV-UHFFFAOYSA-N 0 0 409.446 3.829 50 30 HHEARN CCOC(=O)Nc1ccc(NC(=O)Nc2ccccc2CN(C)C(C)=O)cc1C#N ZINC000089984758 569271096 /nfs/dbraw/zinc/27/10/96/569271096.db2.gz HSIRLTDRMIXJPV-UHFFFAOYSA-N 0 0 409.446 3.749 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000002187847 569293489 /nfs/dbraw/zinc/29/34/89/569293489.db2.gz QYIWLYVPXGBCQA-JXMROGBWSA-N 0 0 411.439 3.602 50 30 HHEARN N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 ZINC000002208775 569297122 /nfs/dbraw/zinc/29/71/22/569297122.db2.gz VOZLXRLVSNFPCI-UHFFFAOYSA-N 0 0 407.495 3.904 50 30 HHEARN c1[nH]c2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252608294 569297847 /nfs/dbraw/zinc/29/78/47/569297847.db2.gz HIHIGEUVECSANJ-UHFFFAOYSA-N 0 0 404.522 3.780 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2C1=O ZINC000007642014 569298256 /nfs/dbraw/zinc/29/82/56/569298256.db2.gz XZOWJIXMWULNKV-UHFFFAOYSA-N 0 0 407.426 3.984 50 30 HHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)Cc2ccc(C)c(C)c2)c1C#N ZINC000007653667 569299010 /nfs/dbraw/zinc/29/90/10/569299010.db2.gz YHYRRMFJIHPGJW-UHFFFAOYSA-N 0 0 419.481 3.959 50 30 HHEARN CC(C)NC(=O)c1ccccc1NC(=O)CON=Cc1ccc(Br)cc1 ZINC000252614594 569301292 /nfs/dbraw/zinc/30/12/92/569301292.db2.gz JKMWRDRFOGBPBY-UHFFFAOYSA-N 0 0 418.291 3.577 50 30 HHEARN Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1 ZINC000007718470 569302031 /nfs/dbraw/zinc/30/20/31/569302031.db2.gz JSYSIHPCWGPBTD-DQBSXFRDSA-N 0 0 414.552 3.527 50 30 HHEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000252624750 569309858 /nfs/dbraw/zinc/30/98/58/569309858.db2.gz PUJSMRIPTSOWRE-MRXNPFEDSA-N 0 0 417.874 3.659 50 30 HHEARN Cc1ccc2c(c1)O[C@H](C)CN2S(=O)(=O)c1cccc(Br)c1C#N ZINC000241684913 569310941 /nfs/dbraw/zinc/31/09/41/569310941.db2.gz QGKLJZLIUZYITF-GFCCVEGCSA-N 0 0 407.289 3.605 50 30 HHEARN N#Cc1ccsc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000007796915 569311108 /nfs/dbraw/zinc/31/11/08/569311108.db2.gz BGWLXAWQEMFDIJ-UHFFFAOYSA-N 0 0 409.492 3.623 50 30 HHEARN COc1ccc(N=C2S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000252634439 569315715 /nfs/dbraw/zinc/31/57/15/569315715.db2.gz WNSLSAAEFAWGMS-NVGQKUQCSA-N 0 0 414.483 3.955 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Br)cc1 ZINC000019927238 569363292 /nfs/dbraw/zinc/36/32/92/569363292.db2.gz KKMFPBYNZXHHKD-HNNXBMFYSA-N 0 0 422.300 3.735 50 30 HHEARN CC(=NNc1nc(O)c(CC(=O)Nc2cccc(C)c2C)s1)c1ccc(F)cc1 ZINC000005101350 569366720 /nfs/dbraw/zinc/36/67/20/569366720.db2.gz ZYQDQBKPGCZPQD-MJDKSPQASA-N 0 0 412.490 3.783 50 30 HHEARN C#Cc1cncc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)c1 ZINC000253425816 569368168 /nfs/dbraw/zinc/36/81/68/569368168.db2.gz DUJJUTLNLWAADX-UHFFFAOYSA-N 0 0 401.809 3.769 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COC(=O)/C=C/c1nc3ccccc3s1)CCC2 ZINC000007985854 569389403 /nfs/dbraw/zinc/38/94/03/569389403.db2.gz NHAOLVOHVQKZCB-CMDGGOBGSA-N 0 0 409.492 3.913 50 30 HHEARN N#Cc1c2c(sc1NC(=O)c1nn(-c3ccc(Cl)cc3)ccc1=O)CCCC2 ZINC000009304838 569392263 /nfs/dbraw/zinc/39/22/63/569392263.db2.gz XCVOWLQISGMFTO-UHFFFAOYSA-N 0 0 410.886 3.950 50 30 HHEARN C=CCNc1nc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cs1 ZINC000013096512 569408966 /nfs/dbraw/zinc/40/89/66/569408966.db2.gz WUZAHSZGXPFLRK-UHFFFAOYSA-N 0 0 421.276 3.911 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)c1 ZINC000013423924 569413914 /nfs/dbraw/zinc/41/39/14/569413914.db2.gz DZMKYARLJDECHZ-QCLNCQLRSA-N 0 0 413.499 3.684 50 30 HHEARN COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000038654336 571052941 /nfs/dbraw/zinc/05/29/41/571052941.db2.gz QUALGNVYOBQESF-UHFFFAOYSA-N 0 0 400.482 3.648 50 30 HHEARN CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)cc1 ZINC000008573472 571082383 /nfs/dbraw/zinc/08/23/83/571082383.db2.gz CDHHNYNBHGSGGC-QGZVFWFLSA-N 0 0 414.918 3.853 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008740967 571110664 /nfs/dbraw/zinc/11/06/64/571110664.db2.gz FNIVNFGWIUFXIN-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008740966 571110706 /nfs/dbraw/zinc/11/07/06/571110706.db2.gz FNIVNFGWIUFXIN-HXUWFJFHSA-N 0 0 420.421 3.783 50 30 HHEARN CCn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1ccc(Cl)cc1 ZINC000040114138 571171804 /nfs/dbraw/zinc/17/18/04/571171804.db2.gz PDPYFCTXSDNUMA-UHFFFAOYSA-N 0 0 411.878 3.531 50 30 HHEARN N#Cc1ccc(CN(CN2C(=O)NC3(CCCCCC3)C2=O)CC(F)(F)F)cc1 ZINC000040118696 571175069 /nfs/dbraw/zinc/17/50/69/571175069.db2.gz HZYVFSXJTMOONF-UHFFFAOYSA-N 0 0 408.424 3.525 50 30 HHEARN NC(=O)c1c2c(sc1N=CC=Nc1sc3c(c1C(N)=O)CCCC3)CCCC2 ZINC000245265395 571221869 /nfs/dbraw/zinc/22/18/69/571221869.db2.gz GTIQJNDKEZRELD-UHFFFAOYSA-N 0 0 414.556 3.870 50 30 HHEARN COC(=O)c1cc(-c2ccc(F)cc2)nc2c(C#N)c(Nc3ccc(OC)cc3)nn21 ZINC000009127010 571226750 /nfs/dbraw/zinc/22/67/50/571226750.db2.gz ZTTBLNJYXNGARS-UHFFFAOYSA-N 0 0 417.400 3.946 50 30 HHEARN N#Cc1ccc(N2CCC([C@H]3CCCCCN3S(=O)(=O)c3ccccc3)CC2)nc1 ZINC000069876175 571247948 /nfs/dbraw/zinc/24/79/48/571247948.db2.gz YGFFIWKZFLFEOP-JOCHJYFZSA-N 0 0 424.570 3.803 50 30 HHEARN Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(C#N)cc2)c1C(N)=O ZINC000009390694 571254451 /nfs/dbraw/zinc/25/44/51/571254451.db2.gz OYSJBRZQGWBHSM-UHFFFAOYSA-N 0 0 419.462 3.599 50 30 HHEARN CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009419987 571256835 /nfs/dbraw/zinc/25/68/35/571256835.db2.gz HWRLUAOOVCCYMP-XZHYIPMRSA-N 0 0 424.588 3.513 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000009662520 571277742 /nfs/dbraw/zinc/27/77/42/571277742.db2.gz YUNXJSGNFCLSRV-QFIPXVFZSA-N 0 0 424.501 3.671 50 30 HHEARN N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000009665101 571277924 /nfs/dbraw/zinc/27/79/24/571277924.db2.gz IIVXHIJUORMVRF-UHFFFAOYSA-N 0 0 412.751 3.791 50 30 HHEARN N#Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Br)cc1 ZINC000009666014 571278023 /nfs/dbraw/zinc/27/80/23/571278023.db2.gz KESSBAFVTBPEQG-UHFFFAOYSA-N 0 0 423.650 3.535 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Cl)s1 ZINC000009667246 571278211 /nfs/dbraw/zinc/27/82/11/571278211.db2.gz CWABUOSNESLJLF-YJORCELZSA-N 0 0 414.917 3.842 50 30 HHEARN CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1cccc(C#N)c1 ZINC000071327919 571292416 /nfs/dbraw/zinc/29/24/16/571292416.db2.gz UKRURYFYGMOIHF-UHFFFAOYSA-N 0 0 400.482 3.735 50 30 HHEARN C#CCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C ZINC000010141631 571295536 /nfs/dbraw/zinc/29/55/36/571295536.db2.gz JBBOHAOZQKNNKU-UHFFFAOYSA-N 0 0 417.581 3.684 50 30 HHEARN CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000010253090 571298452 /nfs/dbraw/zinc/29/84/52/571298452.db2.gz COPGQDZLQSJINW-CYBMUJFWSA-N 0 0 402.541 3.719 50 30 HHEARN COc1ccc(CN(C(=O)N2C[C@H](OC)C[C@@H]2C=O)c2ccc(Cl)cc2)cc1 ZINC000044126964 571317701 /nfs/dbraw/zinc/31/77/01/571317701.db2.gz GSRZGPLJULGGLN-UYAOXDASSA-N 0 0 402.878 3.763 50 30 HHEARN CC(=O)Nc1ccccc1NC=C1c2cc3oc(=O)ccc3cc2OC(C)(C)C1=O ZINC000002813712 960474753 /nfs/dbraw/zinc/47/47/53/960474753.db2.gz OZCBJEOCMSSPOM-VBKFSLOCSA-N 0 0 404.422 3.945 50 30 HHEARN COc1ccc(/C=C/C(=O)OCC#CCOC(=O)/C=C\c2ccc(OC)cc2)cc1 ZINC000006372906 960894847 /nfs/dbraw/zinc/89/48/47/960894847.db2.gz GKTMTBBCMQTGJR-CKOAPEAFSA-N 0 0 406.434 3.520 50 30 HHEARN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c(F)ccc(F)c3F)CC2)C1=O ZINC000011999119 962221688 /nfs/dbraw/zinc/22/16/88/962221688.db2.gz QDQBZHHDCUAPEX-NRFANRHFSA-N 0 0 409.452 3.593 50 30 HHEARN C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CCC)n1C[C@H]1CCCO1 ZINC000015070888 962647151 /nfs/dbraw/zinc/64/71/51/962647151.db2.gz DFXSNBGKWPFIMF-HXUWFJFHSA-N 0 0 421.607 3.733 50 30 HHEARN COc1ccc(/C=C\C(=O)OCC#CCOC(=O)/C=C\c2ccc(OC)cc2)cc1 ZINC000033719820 966412945 /nfs/dbraw/zinc/41/29/45/966412945.db2.gz GKTMTBBCMQTGJR-VULZFCBJSA-N 0 0 406.434 3.520 50 30 HHEARN C[C@H]1CCc2ccccc2N1C(=O)CON=C(N)c1cc(Br)cs1 ZINC000084705442 969037490 /nfs/dbraw/zinc/03/74/90/969037490.db2.gz DRNIDMPQLOOAII-NSHDSACASA-N 0 0 408.321 3.515 50 30 HHEARN Cc1cccc(N=C2S[C@@H](C)CN2C(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c1 ZINC000254305715 970569568 /nfs/dbraw/zinc/56/95/68/970569568.db2.gz WVVCSYJOVFUOEX-HNNXBMFYSA-N 0 0 418.522 3.916 50 30 HHEARN Cc1cc(CN=Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000254340469 970570675 /nfs/dbraw/zinc/57/06/75/970570675.db2.gz LJWUIXMRDMSGFT-UHFFFAOYSA-N 0 0 419.367 3.839 50 30 HHEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 ZINC000254402673 970572219 /nfs/dbraw/zinc/57/22/19/970572219.db2.gz IBCVVLREJSTTMP-KDOFPFPSSA-N 0 0 409.964 3.665 50 30 HHEARN O=C1N/C(=N\N=Cc2ccc(O)cc2O)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000254402237 970572258 /nfs/dbraw/zinc/57/22/58/970572258.db2.gz LOZYWJAVMAIMHU-HNNXBMFYSA-N 0 0 423.466 3.577 50 30 HHEARN CC(C)C(=O)N=C1N=C2C=CC(I)=CN2Cc2ccccc21 ZINC000254557984 970573909 /nfs/dbraw/zinc/57/39/09/970573909.db2.gz AYGQEFSLQCXSDU-UHFFFAOYSA-N 0 0 405.239 3.676 50 30 HHEARN Cc1cccc(C(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1 ZINC000254606770 970575011 /nfs/dbraw/zinc/57/50/11/970575011.db2.gz JSYSIHPCWGPBTD-MOPGFXCFSA-N 0 0 414.552 3.527 50 30 HHEARN COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)SC1=Nc1ccc(C)cc1 ZINC000263622100 970721270 /nfs/dbraw/zinc/72/12/70/970721270.db2.gz HZKXWBOZBVFOMU-SFHVURJKSA-N 0 0 415.490 3.741 50 30 HHEARN Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000003116849 132262925 /nfs/dbraw/zinc/26/29/25/132262925.db2.gz LBCWVSPVHLDTPT-UHFFFAOYSA-N 0 0 403.330 3.656 50 30 HHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)C1 ZINC000004325667 132275428 /nfs/dbraw/zinc/27/54/28/132275428.db2.gz WWWHUAIJESDEEB-OXQOHEQNSA-N 0 0 406.511 3.905 50 30 HHEARN CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000006710350 132313366 /nfs/dbraw/zinc/31/33/66/132313366.db2.gz CWZRCEHZHFQJTH-UHFFFAOYSA-N 0 0 408.477 3.644 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C1=O ZINC000000981420 518264594 /nfs/dbraw/zinc/26/45/94/518264594.db2.gz UKHYJIUHMIRKHJ-XDHOZWIPSA-N 0 0 408.479 3.859 50 30 HHEARN C#CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2cccc(F)c2)C1=O ZINC000032090855 518270126 /nfs/dbraw/zinc/27/01/26/518270126.db2.gz AAZDLVVGCMOFFO-HSZRJFAPSA-N 0 0 400.413 3.577 50 30 HHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC ZINC000032106183 518330905 /nfs/dbraw/zinc/33/09/05/518330905.db2.gz ALXIXIGIBHKRBV-CQSZACIVSA-N 0 0 423.860 3.768 50 30 HHEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)c1ccc(Cl)cc1 ZINC000100062450 518461015 /nfs/dbraw/zinc/46/10/15/518461015.db2.gz NNYHHEPKJJVAOL-BRUSPLQXSA-N 0 0 418.881 3.793 50 30 HHEARN C=CCCC(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@H]1CCCO1 ZINC000020323822 518692666 /nfs/dbraw/zinc/69/26/66/518692666.db2.gz XDIWRBPAPQHYPJ-GOSISDBHSA-N 0 0 411.502 3.503 50 30 HHEARN C=CCN(C(=O)c1ccc(F)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025734 518739125 /nfs/dbraw/zinc/73/91/25/518739125.db2.gz IHYZZWMHTOCOIG-MRXNPFEDSA-N 0 0 414.477 3.950 50 30 HHEARN C=CCN(C(=O)c1ccc(OC)cc1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003713 518739312 /nfs/dbraw/zinc/73/93/12/518739312.db2.gz QQMIRLMZCXLDDD-MRXNPFEDSA-N 0 0 412.486 3.716 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)CC ZINC000036121796 518749512 /nfs/dbraw/zinc/74/95/12/518749512.db2.gz ILSAEEHRFDOADA-IBGZPJMESA-N 0 0 416.518 3.817 50 30 HHEARN CC(C)(C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100168009 518753199 /nfs/dbraw/zinc/75/31/99/518753199.db2.gz VIKVZXXYMIRQKM-UHFFFAOYSA-N 0 0 410.514 3.663 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(CC)cc2)cc1 ZINC000001004096 518772618 /nfs/dbraw/zinc/77/26/18/518772618.db2.gz ACFIDJGAZMORJW-UHFFFAOYSA-N 0 0 414.527 3.629 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2C)cc1 ZINC000001004133 518773386 /nfs/dbraw/zinc/77/33/86/518773386.db2.gz QDXSWZNJRMDGRW-UHFFFAOYSA-N 0 0 414.527 3.684 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccc(CC)cc3)cc2C1=O ZINC000021599649 518851237 /nfs/dbraw/zinc/85/12/37/518851237.db2.gz NGLNQIFRMLRGEL-UHFFFAOYSA-N 0 0 414.465 3.528 50 30 HHEARN C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)C)c2ccccc2S1(=O)=O ZINC000021173480 518853386 /nfs/dbraw/zinc/85/33/86/518853386.db2.gz SVAIEFOFWYIIQY-UHFFFAOYSA-N 0 0 411.479 3.628 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)Cc3ccccc3)ccc2OCC(C)(C)C1=O ZINC000009171527 518873947 /nfs/dbraw/zinc/87/39/47/518873947.db2.gz BGAWZAYUIUNTCS-UHFFFAOYSA-N 0 0 400.500 3.566 50 30 HHEARN C=CCOc1cccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1 ZINC000055384214 519053087 /nfs/dbraw/zinc/05/30/87/519053087.db2.gz WHUOJVYBXJMAMC-NRFANRHFSA-N 0 0 423.532 3.817 50 30 HHEARN C=CCOc1cccc2c1cc(C(=O)NCCOC)n2Cc1ccc(F)c(F)c1 ZINC000035927756 519063759 /nfs/dbraw/zinc/06/37/59/519063759.db2.gz MOTRAHBRKVTQNX-UHFFFAOYSA-N 0 0 400.425 3.909 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2ccc(Cl)cc2)c1=O ZINC000037558104 519157701 /nfs/dbraw/zinc/15/77/01/519157701.db2.gz GZCNDUDTMIECET-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C)n(-c2ccccc2Cl)c1=O ZINC000037279631 519158018 /nfs/dbraw/zinc/15/80/18/519158018.db2.gz MYMDZFRPLKZXTQ-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccccc1 ZINC000001074807 519182054 /nfs/dbraw/zinc/18/20/54/519182054.db2.gz LUSWXAVTNWOLIL-UHFFFAOYSA-N 0 0 406.511 3.678 50 30 HHEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccccc2)c1C ZINC000021807189 519271106 /nfs/dbraw/zinc/27/11/06/519271106.db2.gz XITRIRYTAOFVNU-UHFFFAOYSA-N 0 0 413.481 3.624 50 30 HHEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2 ZINC000020069840 519913192 /nfs/dbraw/zinc/91/31/92/519913192.db2.gz NFBOTQBBUAQFAB-HXUWFJFHSA-N 0 0 408.420 3.643 50 30 HHEARN CCCCC(=O)OC1=C(C(C)=O)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000008654878 519916574 /nfs/dbraw/zinc/91/65/74/519916574.db2.gz OAAJAUAPXQRKDX-UHFFFAOYSA-N 0 0 413.495 3.882 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O ZINC000053368349 520072579 /nfs/dbraw/zinc/07/25/79/520072579.db2.gz AFMAXVYHYLNVMN-UHFFFAOYSA-N 0 0 409.534 3.581 50 30 HHEARN CCCOc1ccc(-c2nc(C#N)c(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)o2)cc1 ZINC000032124230 520316398 /nfs/dbraw/zinc/31/63/98/520316398.db2.gz LUVMCJDJFSFWDG-AEFFLSMTSA-N 0 0 416.481 3.787 50 30 biogenic HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Cl ZINC000020028906 520502533 /nfs/dbraw/zinc/50/25/33/520502533.db2.gz PYVYLBXBQYPKKM-LSKLOWJMSA-N 0 0 417.889 3.516 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000035877268 520503403 /nfs/dbraw/zinc/50/34/03/520503403.db2.gz NQIWCJXUGFQTPM-ONUMYQOESA-N 0 0 417.889 3.516 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000027533251 520530025 /nfs/dbraw/zinc/53/00/25/520530025.db2.gz YSOBLRBOCVEAFD-UTKZUKDTSA-N 0 0 419.477 3.943 50 30 HHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC ZINC000027533262 520530557 /nfs/dbraw/zinc/53/05/57/520530557.db2.gz KOKCRNQENBQNSA-IERDGZPVSA-N 0 0 419.477 3.943 50 30 HHEARN CCCCS(=O)(=O)c1nnc(NC(=O)c2ccccc2Br)s1 ZINC000027664687 520942600 /nfs/dbraw/zinc/94/26/00/520942600.db2.gz JIJLBLQHZWOVJI-UHFFFAOYSA-N 0 0 404.311 3.511 50 30 HHEARN CCOc1cccc2cc(C(=O)Nc3sc(C(=O)N(C)C)c(C)c3C#N)c(=N)oc21 ZINC000017093912 521434924 /nfs/dbraw/zinc/43/49/24/521434924.db2.gz HNPFTTZEYIGNLF-UHFFFAOYSA-N 0 0 424.482 3.507 50 30 HHEARN CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccccc2)cc1 ZINC000009849942 521462896 /nfs/dbraw/zinc/46/28/96/521462896.db2.gz QLQCEPXPYZDLGU-XUHQXNLQSA-N 0 0 424.478 3.683 50 30 HHEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000021173467 521542164 /nfs/dbraw/zinc/54/21/64/521542164.db2.gz JGQMWOWDYUWHOL-UHFFFAOYSA-N 0 0 423.446 3.712 50 30 HHEARN CCOc1ncccc1C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)OC(C)(C)C)CC2 ZINC000328593324 521615277 /nfs/dbraw/zinc/61/52/77/521615277.db2.gz QYQKNJIPFATHQP-LBPRGKRZSA-N 0 0 418.519 3.776 50 30 HHEARN CN(C)N1C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C1C[C@H](c1ccccc1)CC2=O ZINC000001429706 521942689 /nfs/dbraw/zinc/94/26/89/521942689.db2.gz XVDKCIXFWXDYJZ-PKOBYXMFSA-N 0 0 405.454 3.788 50 30 HHEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)cc(OC)c1OC ZINC000020624707 521967119 /nfs/dbraw/zinc/96/71/19/521967119.db2.gz AFTHERKINSIEDA-ZDLGFXPLSA-N 0 0 411.454 3.630 50 30 HHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000001117834 522249153 /nfs/dbraw/zinc/24/91/53/522249153.db2.gz QCOQSMIZCWYEQK-FPOVZHCZSA-N 0 0 424.472 3.649 50 30 HHEARN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl)OC ZINC000066088850 522531513 /nfs/dbraw/zinc/53/15/13/522531513.db2.gz QMIISFCCEMZLRL-SFHVURJKSA-N 0 0 401.846 3.537 50 30 HHEARN COC(=O)C(=O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)c1ccccc1 ZINC000019898245 522746356 /nfs/dbraw/zinc/74/63/56/522746356.db2.gz PXEAOWXHVUSAAR-GHRIWEEISA-N 0 0 405.362 3.863 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000019770142 522882924 /nfs/dbraw/zinc/88/29/24/522882924.db2.gz RWXXNOBIUKOFAW-HXOBKFHXSA-N 0 0 419.477 3.935 50 30 HHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036257107 522895970 /nfs/dbraw/zinc/89/59/70/522895970.db2.gz CRKODCLOAROFAS-LICLKQGHSA-N 0 0 415.442 3.996 50 30 HHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1 ZINC000001216988 523443141 /nfs/dbraw/zinc/44/31/41/523443141.db2.gz PKRJIBJHYHRHAA-HZHRSRAPSA-N 0 0 410.495 3.895 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1F ZINC000026458961 523564340 /nfs/dbraw/zinc/56/43/40/523564340.db2.gz ZRRGQUFVBKCFIQ-HXUWFJFHSA-N 0 0 423.396 3.911 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC ZINC000012385050 523664575 /nfs/dbraw/zinc/66/45/75/523664575.db2.gz JWJXLFHPQPNNPD-JYYJXNPCSA-N 0 0 422.481 3.935 50 30 HHEARN CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1 ZINC000040146457 523790547 /nfs/dbraw/zinc/79/05/47/523790547.db2.gz QUHHMIZDGUOVAM-JTLHHVISSA-N 0 0 401.488 3.525 50 30 HHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000102873896 524051745 /nfs/dbraw/zinc/05/17/45/524051745.db2.gz QPWSWOKURGEOSP-MRJHHRETSA-N 0 0 409.482 3.634 50 30 HHEARN Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(COc3ccc(C#N)cc3)o2)c1 ZINC000017088248 524186122 /nfs/dbraw/zinc/18/61/22/524186122.db2.gz GAQOYKKQMZMMKY-YDZHTSKRSA-N 0 0 409.467 3.660 50 30 HHEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1 ZINC000013689308 524295304 /nfs/dbraw/zinc/29/53/04/524295304.db2.gz UPJNJKNWXLRSMU-LJQANCHMSA-N 0 0 408.385 3.601 50 30 HHEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1 ZINC000027532964 525020475 /nfs/dbraw/zinc/02/04/75/525020475.db2.gz KEFNKNFXYKMYHO-OAQYLSRUSA-N 0 0 418.453 3.905 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000018101727 525387731 /nfs/dbraw/zinc/38/77/31/525387731.db2.gz SCWPZQWSEPPJTP-FQEVSTJZSA-N 0 0 404.422 3.770 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(F)cc3)C2)cc1OC ZINC000008970167 525399716 /nfs/dbraw/zinc/39/97/16/525399716.db2.gz HDWHUKHLXXLNLN-IVZQSRNASA-N 0 0 420.444 3.850 50 30 HHEARN Cc1cc2nc(C)c(CCC(=O)NCC#Cc3cccc(C(F)(F)F)c3)c(C)n2n1 ZINC000024507312 525670902 /nfs/dbraw/zinc/67/09/02/525670902.db2.gz VZULBTYEAYOXRL-UHFFFAOYSA-N 0 0 414.431 3.774 50 30 HHEARN C[C@H](Oc1ccc2ccccc2c1)C(=O)NNC(=O)C(C)(C)S(=O)(=O)C1CC1 ZINC000328590347 525940876 /nfs/dbraw/zinc/94/08/76/525940876.db2.gz PUXUJBYXDSFIIG-ZDUSSCGKSA-N 0 0 404.488 3.791 50 30 HHEARN Cc1cc(C(=O)CCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)s1 ZINC000015127521 526200526 /nfs/dbraw/zinc/20/05/26/526200526.db2.gz AJMWJBQFBUOWCK-UHFFFAOYSA-N 0 0 416.474 3.957 50 30 HHEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(F)c(Cl)c1 ZINC000044027431 526307098 /nfs/dbraw/zinc/30/70/98/526307098.db2.gz MSGRXXOLRYVACZ-PYEVWLCESA-N 0 0 417.289 3.893 50 30 HHEARN O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000040129555 526458622 /nfs/dbraw/zinc/45/86/22/526458622.db2.gz FYRJKUGQLRZMEG-UHFFFAOYSA-N 0 0 413.543 3.899 50 30 HHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000015989594 526502086 /nfs/dbraw/zinc/50/20/86/526502086.db2.gz AKTWYVVKDWVAPK-YDZRNGNQSA-N 0 0 409.367 3.744 50 30 HHEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNc1ccc(C(F)(F)F)cn1 ZINC000040149291 526526791 /nfs/dbraw/zinc/52/67/91/526526791.db2.gz SKRUNHADQRYABF-UHFFFAOYSA-N 0 0 404.371 3.924 50 30 HHEARN N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccccc32)cc1 ZINC000032926498 526685338 /nfs/dbraw/zinc/68/53/38/526685338.db2.gz UEJGHVICLHDIHB-UHFFFAOYSA-N 0 0 405.479 3.565 50 30 HHEARN Cc1oc(-c2ccc(C)cc2)nc1CN1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000032951511 526730038 /nfs/dbraw/zinc/73/00/38/526730038.db2.gz KQZSUELPQHJMQV-UHFFFAOYSA-N 0 0 400.482 3.788 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2 ZINC000102889842 526955546 /nfs/dbraw/zinc/95/55/46/526955546.db2.gz OLNMYUOYEAVHGW-MRJHHRETSA-N 0 0 417.417 3.673 50 30 HHEARN O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1ccccc1 ZINC000056949797 527478102 /nfs/dbraw/zinc/47/81/02/527478102.db2.gz URVHVVCJZNBWOI-UHFFFAOYSA-N 0 0 419.481 3.629 50 30 HHEARN COc1ccc(Br)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O ZINC000001007428 557141348 /nfs/dbraw/zinc/14/13/48/557141348.db2.gz LSIPROADVZJENO-GOSISDBHSA-N 0 0 417.328 3.977 50 30 HHEARN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000001174212 557226370 /nfs/dbraw/zinc/22/63/70/557226370.db2.gz QGCXARFPXFCJBU-JJIBRWJFSA-N 0 0 407.495 3.950 50 30 HHEARN COc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccc(Br)cc1 ZINC000001420909 557260514 /nfs/dbraw/zinc/26/05/14/557260514.db2.gz AJFBQYRWIPOIFW-UDWIEESQSA-N 0 0 419.300 3.923 50 30 HHEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000002247145 557330655 /nfs/dbraw/zinc/33/06/55/557330655.db2.gz CKVNQYMVLRRYTD-AFUMVMLFSA-N 0 0 404.474 3.952 50 30 HHEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000002669026 557366328 /nfs/dbraw/zinc/36/63/28/557366328.db2.gz CRBSQWNFRXNHMX-MBTVCVBTSA-N 0 0 418.316 3.622 50 30 HHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)ccc2O1 ZINC000002705092 557369037 /nfs/dbraw/zinc/36/90/37/557369037.db2.gz PLEJOFOVDWGRHB-LHSJRXKWSA-N 0 0 416.433 3.777 50 30 HHEARN C=CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000002898267 557424329 /nfs/dbraw/zinc/42/43/29/557424329.db2.gz XIQBBHJAMUHBEJ-XDHOZWIPSA-N 0 0 409.305 3.635 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O ZINC000004667384 557578952 /nfs/dbraw/zinc/57/89/52/557578952.db2.gz BXRBGOJTQNIZTB-JXMROGBWSA-N 0 0 404.260 3.764 50 30 HHEARN COCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1 ZINC000004694895 557582157 /nfs/dbraw/zinc/58/21/57/557582157.db2.gz RZXKDLREZRPZSY-PQDITWEDSA-N 0 0 413.455 3.854 50 30 HHEARN CCOc1ccc(C(=O)ONC(=N)c2cccc(Br)c2)cc1OCC ZINC000004821345 557603093 /nfs/dbraw/zinc/60/30/93/557603093.db2.gz WVWROAWJPVWYFE-UHFFFAOYSA-N 0 0 407.264 3.724 50 30 HHEARN COc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000004870270 557608615 /nfs/dbraw/zinc/60/86/15/557608615.db2.gz GMODKEHPDRIRNK-KRWDZBQOSA-N 0 0 402.244 3.947 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)c1 ZINC000004914146 557613234 /nfs/dbraw/zinc/61/32/34/557613234.db2.gz BTYUXGDRFAQNFD-RDTXWAMCSA-N 0 0 407.466 3.717 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1 ZINC000004986745 557621051 /nfs/dbraw/zinc/62/10/51/557621051.db2.gz IKAXMMKNSKDALU-AEFFLSMTSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)c1 ZINC000004987485 557621672 /nfs/dbraw/zinc/62/16/72/557621672.db2.gz KFLKJPQLBMDJKL-DNVCBOLYSA-N 0 0 407.466 3.717 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000005045093 557629271 /nfs/dbraw/zinc/62/92/71/557629271.db2.gz XIBFWNGTSSFDDN-GOSISDBHSA-N 0 0 401.846 3.573 50 30 HHEARN COc1ccc(C(=N)NOC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1OC ZINC000005065476 557633615 /nfs/dbraw/zinc/63/36/15/557633615.db2.gz FJFWQYDQGYBHBK-CQSZACIVSA-N 0 0 400.475 3.632 50 30 HHEARN O=C1Nc2ccccc2/C1=N\c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1[N+](=O)[O-] ZINC000005685299 557668800 /nfs/dbraw/zinc/66/88/00/557668800.db2.gz VQUGZLPGBWQJRM-UHFFFAOYSA-N 0 0 411.377 3.741 50 30 HHEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)ccc2O1 ZINC000005931761 557681348 /nfs/dbraw/zinc/68/13/48/557681348.db2.gz PLEJOFOVDWGRHB-QKKBWIMNSA-N 0 0 416.433 3.777 50 30 HHEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1cccc(Cl)c1 ZINC000006004335 557683930 /nfs/dbraw/zinc/68/39/30/557683930.db2.gz VNJHBBCEBYGTPJ-KEBDBYFISA-N 0 0 404.879 3.795 50 30 HHEARN Clc1ccccc1/C=N/OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1 ZINC000002366028 557698235 /nfs/dbraw/zinc/69/82/35/557698235.db2.gz VKDRSSFTIQOISE-KIBLKLHPSA-N 0 0 417.860 3.726 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006813749 557724545 /nfs/dbraw/zinc/72/45/45/557724545.db2.gz DCAYZFRMBMTTFG-IBGZPJMESA-N 0 0 401.378 3.773 50 30 HHEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)c1 ZINC000002704498 557743475 /nfs/dbraw/zinc/74/34/75/557743475.db2.gz KHTZBYNTMOYIHM-FQEVSTJZSA-N 0 0 409.413 3.689 50 30 HHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1cc(F)ccc1[N+](=O)[O-] ZINC000002793192 557764855 /nfs/dbraw/zinc/76/48/55/557764855.db2.gz DQMMEIUWENMGFV-AWQFTUOYSA-N 0 0 417.422 3.766 50 30 HHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000008418198 557787451 /nfs/dbraw/zinc/78/74/51/557787451.db2.gz QZVUYFKSADELKS-HXUWFJFHSA-N 0 0 404.397 3.705 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)c1 ZINC000008914724 557813849 /nfs/dbraw/zinc/81/38/49/557813849.db2.gz ZWJQRHPUNNPIQA-FQEVSTJZSA-N 0 0 420.421 3.783 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1 ZINC000009270855 557834110 /nfs/dbraw/zinc/83/41/10/557834110.db2.gz BQGZJVOHTUOZDF-INIZCTEOSA-N 0 0 420.259 3.575 50 30 HHEARN O=C1N/C(=N\N=C\c2cccc3ccccc23)S[C@@H]1Cc1ccccc1[N+](=O)[O-] ZINC000009356746 557839100 /nfs/dbraw/zinc/83/91/00/557839100.db2.gz UWXMDPPQTRITEM-PPRFWAEMSA-N 0 0 404.451 3.912 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@@H]2c1cccnc1 ZINC000009433847 557843261 /nfs/dbraw/zinc/84/32/61/557843261.db2.gz MINDHMDZYSQEBC-GOSISDBHSA-N 0 0 424.464 3.749 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000009669265 557848264 /nfs/dbraw/zinc/84/82/64/557848264.db2.gz NEEBPSMKJOHBIB-PKOBYXMFSA-N 0 0 413.857 3.803 50 30 HHEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3cccc(Cl)c3Cl)CC2)cc1 ZINC000022917712 557857750 /nfs/dbraw/zinc/85/77/50/557857750.db2.gz RRRINEYDFQWFQR-UHFFFAOYSA-N 0 0 403.313 3.621 50 30 HHEARN CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(Cl)c1 ZINC000004335529 558261924 /nfs/dbraw/zinc/26/19/24/558261924.db2.gz NCMPFEUUIDBJRI-UHFFFAOYSA-N 0 0 417.918 3.912 50 30 HHEARN Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 ZINC000019771343 558279706 /nfs/dbraw/zinc/27/97/06/558279706.db2.gz DBESJYCBRRQKGA-CIAFOILYSA-N 0 0 408.727 3.960 50 30 HHEARN COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000019773273 558280513 /nfs/dbraw/zinc/28/05/13/558280513.db2.gz AGYJTCVCVZVNPD-OEAKJJBVSA-N 0 0 403.910 3.518 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(Cl)cc2c1=O ZINC000019781815 558281152 /nfs/dbraw/zinc/28/11/52/558281152.db2.gz GYIXNBCVNMWGLQ-IBGZPJMESA-N 0 0 413.857 3.977 50 30 biogenic HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1 ZINC000013004838 558501818 /nfs/dbraw/zinc/50/18/18/558501818.db2.gz WUNPHSSKFHUTLA-NRFANRHFSA-N 0 0 424.497 3.650 50 30 HHEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)c1 ZINC000013119688 558517103 /nfs/dbraw/zinc/51/71/03/558517103.db2.gz UNOPOWALCNACJU-HXUWFJFHSA-N 0 0 404.422 3.852 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)c(OC)c1 ZINC000013130245 558519901 /nfs/dbraw/zinc/51/99/01/558519901.db2.gz KPMBNYSTTVXBJY-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C ZINC000013142350 558522414 /nfs/dbraw/zinc/52/24/14/558522414.db2.gz LNLHPTFHZJRLNA-REIAIGDLSA-N 0 0 423.608 3.726 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000013423923 558532158 /nfs/dbraw/zinc/53/21/58/558532158.db2.gz LBARNWZTRUEFDE-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN Cc1cc(C)n(-c2ccc(SCc3c(C#N)c(C)nn3-c3ccccc3)nn2)n1 ZINC000010882840 558537821 /nfs/dbraw/zinc/53/78/21/558537821.db2.gz MKBMNQKLQIQFNJ-UHFFFAOYSA-N 0 0 401.499 3.937 50 30 HHEARN C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O)c1ccccc1 ZINC000013550973 558538923 /nfs/dbraw/zinc/53/89/23/558538923.db2.gz IBNYNKGIOIQPPU-UQDLVMFPSA-N 0 0 412.449 3.925 50 30 HHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4cccs4)CC3=O)n2)cc1OC ZINC000013731404 558586775 /nfs/dbraw/zinc/58/67/75/558586775.db2.gz URTHJCDBFGAGGS-UHFFFAOYSA-N 0 0 413.524 3.601 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013843562 558597368 /nfs/dbraw/zinc/59/73/68/558597368.db2.gz IGOASJXECFEQFW-GTFONSFASA-N 0 0 416.499 3.981 50 30 HHEARN CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1[C@H](CC)N(C)C ZINC000004494772 558610209 /nfs/dbraw/zinc/61/02/09/558610209.db2.gz CSHCOXPBMBQTDY-KRWDZBQOSA-N 0 0 400.552 3.693 50 30 HHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CCSc3ccc(F)cc3)sc2C1 ZINC000004496854 558611282 /nfs/dbraw/zinc/61/12/82/558611282.db2.gz FWGSQRSILZJUOR-UHFFFAOYSA-N 0 0 403.504 3.784 50 30 HHEARN N#CCSc1ccccc1NC(=O)CNc1cccc(C(=O)NCC(F)(F)F)c1 ZINC000011048245 558712686 /nfs/dbraw/zinc/71/26/86/558712686.db2.gz JSTHATWMYADJFQ-UHFFFAOYSA-N 0 0 422.432 3.645 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)cc3)C2)cc1 ZINC000015830556 558755184 /nfs/dbraw/zinc/75/51/84/558755184.db2.gz ZLTHJNBNGLAJKR-OPAMFIHVSA-N 0 0 402.454 3.711 50 30 HHEARN COc1cc(CCC(=O)N(CCC#N)CC(F)(F)F)ccc1OCC(F)(F)F ZINC000072306447 558765905 /nfs/dbraw/zinc/76/59/05/558765905.db2.gz GWIXLMWVIOGGBR-UHFFFAOYSA-N 0 0 412.330 3.873 50 30 HHEARN COc1cc(/C=N/O)cc(I)c1OCc1ccc(F)cc1 ZINC000016156456 558774035 /nfs/dbraw/zinc/77/40/35/558774035.db2.gz IOUMJWXDPFRCPE-QGMBQPNBSA-N 0 0 401.175 3.826 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1C ZINC000017044931 558813005 /nfs/dbraw/zinc/81/30/05/558813005.db2.gz MYGHLRSDUVSONM-OAQYLSRUSA-N 0 0 424.497 3.794 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1C ZINC000017057806 558813321 /nfs/dbraw/zinc/81/33/21/558813321.db2.gz WAVDQVNUBQNHJC-NRFANRHFSA-N 0 0 415.449 3.572 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(Nc2nc(C)cc(C)n2)Nc2ccccc2F)c1 ZINC000017195609 558825376 /nfs/dbraw/zinc/82/53/76/558825376.db2.gz CLJCERMIWMQKKC-UHFFFAOYSA-N 0 0 423.448 3.970 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(Cl)c2)cc1 ZINC000018169289 558832591 /nfs/dbraw/zinc/83/25/91/558832591.db2.gz OXVDZJSMELHLSB-KDOFPFPSSA-N 0 0 424.884 3.824 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O ZINC000097954577 558865548 /nfs/dbraw/zinc/86/55/48/558865548.db2.gz DRUGLMXBTLXFEY-GOSISDBHSA-N 0 0 423.561 3.963 50 30 HHEARN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c1 ZINC000072333062 558891646 /nfs/dbraw/zinc/89/16/46/558891646.db2.gz CFKHAGWKARTTQM-OYHNWAKOSA-N 0 0 402.454 3.711 50 30 HHEARN CCCC/N=C1\S/C(=C\C(=O)Nc2ccc(C(=O)OC)cc2)C(=O)N1CCCC ZINC000004704097 558913437 /nfs/dbraw/zinc/91/34/37/558913437.db2.gz IZGSYAAMIWGUBX-QSXLHURESA-N 0 0 417.531 3.827 50 30 HHEARN CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3N=C(SC)NN32)c(OC)c1 ZINC000004716069 558915465 /nfs/dbraw/zinc/91/54/65/558915465.db2.gz ZWBJTJQXXSKRDT-GOSISDBHSA-N 0 0 414.531 3.687 50 30 HHEARN CCOC(=O)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1 ZINC000004725656 558930476 /nfs/dbraw/zinc/93/04/76/558930476.db2.gz HTCKTWVCTVGMKT-ORWNMUSCSA-N 0 0 415.902 3.681 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc2c(c1)OCO2 ZINC000004736416 559035814 /nfs/dbraw/zinc/03/58/14/559035814.db2.gz OCTHRRFMLGGSAM-UHFFFAOYSA-N 0 0 412.446 3.730 50 30 HHEARN N#Cc1ccc(C(=O)N2CCC[C@@H](COc3cccc(C(=O)N4CCCC4)c3)C2)cc1 ZINC000033311488 559054479 /nfs/dbraw/zinc/05/44/79/559054479.db2.gz SFAUDVBKFYFUNC-HXUWFJFHSA-N 0 0 417.509 3.725 50 30 HHEARN CN1CC(C#N)(C#N)C2(c3ccccc3-c3ccccc32)[C@]12c1ccccc1NC2=O ZINC000085425696 559056971 /nfs/dbraw/zinc/05/69/71/559056971.db2.gz QQCMBVBYUQQDQX-AREMUKBSSA-N 0 0 402.457 3.780 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000004795066 559066327 /nfs/dbraw/zinc/06/63/27/559066327.db2.gz SHYDPHWMDYNOHF-RVZJCZPVSA-N 0 0 407.565 3.587 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)cc1 ZINC000004814607 559077331 /nfs/dbraw/zinc/07/73/31/559077331.db2.gz BALSVDIEXQLPRP-GFCCVEGCSA-N 0 0 401.517 3.716 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096300440 559108953 /nfs/dbraw/zinc/10/89/53/559108953.db2.gz OOACPXDVCXQTAT-OAQYLSRUSA-N 0 0 401.466 3.860 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000096471182 559110503 /nfs/dbraw/zinc/11/05/03/559110503.db2.gz TUKKSHVYUAHYOH-SFHVURJKSA-N 0 0 411.845 3.798 50 30 HHEARN CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccco2)cc1)N1C(=O)c2ccccc2C1=O ZINC000100518958 559136187 /nfs/dbraw/zinc/13/61/87/559136187.db2.gz UDUGBGAHHOTOLP-XAOCGEIJSA-N 0 0 416.433 3.801 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913093 559141658 /nfs/dbraw/zinc/14/16/58/559141658.db2.gz XFIGXQLATSLTPE-WMUNDEBQSA-N 0 0 402.472 3.673 50 30 HHEARN N#Cc1ccc(CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1 ZINC000023438030 559174335 /nfs/dbraw/zinc/17/43/35/559174335.db2.gz IKYVIWYQJUEVSB-UHFFFAOYSA-N 0 0 411.509 3.579 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N/c1nnc(CC)s1 ZINC000004859704 559192733 /nfs/dbraw/zinc/19/27/33/559192733.db2.gz KZNWUFIUXXVKQN-VJUOCIDTSA-N 0 0 400.485 3.619 50 30 HHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1OC ZINC000004889379 559197836 /nfs/dbraw/zinc/19/78/36/559197836.db2.gz GCADHMVFHWSQTD-SSKYUAFRSA-N 0 0 401.463 3.697 50 30 HHEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=C1Br ZINC000100568618 559228597 /nfs/dbraw/zinc/22/85/97/559228597.db2.gz IESXDPKQJPXYRP-CYVLTUHYSA-N 0 0 410.676 3.993 50 30 HHEARN CCOc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000000848029 559286498 /nfs/dbraw/zinc/28/64/98/559286498.db2.gz JQNQTGRLOVVQBR-ZHRRBRCNSA-N 0 0 411.498 3.775 50 30 biogenic HHEARN C=CCn1c(C)cc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C ZINC000005212270 560542577 /nfs/dbraw/zinc/54/25/77/560542577.db2.gz VLVNEXYVMPIMSV-UHFFFAOYSA-N 0 0 423.513 3.961 50 30 HHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000005270213 560560540 /nfs/dbraw/zinc/56/05/40/560560540.db2.gz YQFZAIUPLRFKOM-YUMLTWSLSA-N 0 0 412.964 3.522 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(OC)c1 ZINC000005484647 560597034 /nfs/dbraw/zinc/59/70/34/560597034.db2.gz UQVABEWNELQSKN-UHFFFAOYSA-N 0 0 423.542 3.937 50 30 HHEARN CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1ccccc1C#N ZINC000005509664 560600926 /nfs/dbraw/zinc/60/09/26/560600926.db2.gz NPRAKVMRPCDYEK-UNOMPAQXSA-N 0 0 421.522 3.956 50 30 HHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000005565242 560615939 /nfs/dbraw/zinc/61/59/39/560615939.db2.gz KWJLPMPHUTVPLL-HOGKFDNTSA-N 0 0 422.525 3.767 50 30 HHEARN C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)C1 ZINC000004980346 560622908 /nfs/dbraw/zinc/62/29/08/560622908.db2.gz LYSPEWAQMDSEGE-BXPXOOBPSA-N 0 0 410.495 3.671 50 30 HHEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000007779605 560635919 /nfs/dbraw/zinc/63/59/19/560635919.db2.gz ORCSTYDBMMJHBE-NYYWCZLTSA-N 0 0 414.483 3.912 50 30 HHEARN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C)cc1 ZINC000009582695 560759599 /nfs/dbraw/zinc/75/95/99/560759599.db2.gz JCPHEOBBZRFKKI-UHFFFAOYSA-N 0 0 424.501 3.817 50 30 HHEARN C=CCn1c2ccc(C)cc2s/c1=N\C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000100874075 560761375 /nfs/dbraw/zinc/76/13/75/560761375.db2.gz YFABLLXBNXWOPS-FCQUAONHSA-N 0 0 405.479 3.592 50 30 HHEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100874918 560761554 /nfs/dbraw/zinc/76/15/54/560761554.db2.gz AZFHACYRUDADOR-SZMIEORPSA-N 0 0 422.466 3.896 50 30 HHEARN Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1 ZINC000100902427 560762427 /nfs/dbraw/zinc/76/24/27/560762427.db2.gz SCCVBVDBZZPXOQ-SFEXGQDGSA-N 0 0 420.943 3.564 50 30 HHEARN O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000005683546 560781394 /nfs/dbraw/zinc/78/13/94/560781394.db2.gz QBKWBSRVFDRWJU-CYVLTUHYSA-N 0 0 405.431 3.799 50 30 HHEARN CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N ZINC000018178660 560781549 /nfs/dbraw/zinc/78/15/49/560781549.db2.gz XVPDYXAGXFYVDG-UHFFFAOYSA-N 0 0 403.515 3.817 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])o1 ZINC000018195857 560782442 /nfs/dbraw/zinc/78/24/42/560782442.db2.gz GKQRZYQEMSECPQ-GOSISDBHSA-N 0 0 420.425 3.867 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C)o2)cc1OC ZINC000018200516 560783080 /nfs/dbraw/zinc/78/30/80/560783080.db2.gz OFMPRNLPVAPUSU-RBZFPXEDSA-N 0 0 421.453 3.992 50 30 HHEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)c(Cl)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201201 560783228 /nfs/dbraw/zinc/78/32/28/560783228.db2.gz BEMIGXRJYIZZRF-ZDUSSCGKSA-N 0 0 412.232 3.535 50 30 HHEARN Cc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccc2c(c1)OCO2 ZINC000101469485 560796808 /nfs/dbraw/zinc/79/68/08/560796808.db2.gz OUNYECGEXBSXAV-OAQYLSRUSA-N 0 0 413.437 3.720 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000102505492 560812884 /nfs/dbraw/zinc/81/28/84/560812884.db2.gz PEPAQRMDBWWAOT-WOOAAIBNSA-N 0 0 415.873 3.807 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102534519 560813685 /nfs/dbraw/zinc/81/36/85/560813685.db2.gz NQJYHQBWUXYUAH-YDJIHCHBSA-N 0 0 415.405 3.612 50 30 HHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccccc1F ZINC000013567169 560813869 /nfs/dbraw/zinc/81/38/69/560813869.db2.gz DGPUEGJLYVQDNW-UHFFFAOYSA-N 0 0 408.502 3.947 50 30 HHEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@]2(O)c2ccccc2)cc1 ZINC000102519429 560815606 /nfs/dbraw/zinc/81/56/06/560815606.db2.gz JTECMHGRDGPSFT-NKLSIUMESA-N 0 0 415.445 3.816 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000102578752 560816861 /nfs/dbraw/zinc/81/68/61/560816861.db2.gz XQJIRJHSTSEWRV-WOOAAIBNSA-N 0 0 404.378 3.810 50 30 HHEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)cc1 ZINC000102550551 560817901 /nfs/dbraw/zinc/81/79/01/560817901.db2.gz FXWHBDDKBBMUHR-WOOAAIBNSA-N 0 0 414.527 3.519 50 30 HHEARN CCn1ncc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1C ZINC000102631699 560818587 /nfs/dbraw/zinc/81/85/87/560818587.db2.gz MNKZDRNDZZYPLR-OAQYLSRUSA-N 0 0 405.502 3.521 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102865379 560832565 /nfs/dbraw/zinc/83/25/65/560832565.db2.gz YFZPMCXQUKQUSF-MRJHHRETSA-N 0 0 418.424 3.851 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102894499 560833172 /nfs/dbraw/zinc/83/31/72/560833172.db2.gz PFKLDUAOKDJOQX-NHFXJNLRSA-N 0 0 404.422 3.926 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102879426 560833646 /nfs/dbraw/zinc/83/36/46/560833646.db2.gz BLNSJFQATRYDIB-XGALWYBDSA-N 0 0 407.466 3.604 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1 ZINC000102886243 560834194 /nfs/dbraw/zinc/83/41/94/560834194.db2.gz KUUDJWSFWFVNJF-JBCNATCCSA-N 0 0 424.497 3.719 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000102928227 560834559 /nfs/dbraw/zinc/83/45/59/560834559.db2.gz DJLZFBKBCREURD-YDJIHCHBSA-N 0 0 413.445 3.601 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000103992920 560846571 /nfs/dbraw/zinc/84/65/71/560846571.db2.gz UAORQAOVLGAMOZ-NHFXJNLRSA-N 0 0 416.389 3.927 50 30 HHEARN O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000104081721 560848022 /nfs/dbraw/zinc/84/80/22/560848022.db2.gz JAGWWPNQILGWSB-YDJIHCHBSA-N 0 0 416.389 3.927 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000104182417 560849299 /nfs/dbraw/zinc/84/92/99/560849299.db2.gz KCQRCUASVFUAIC-WOOAAIBNSA-N 0 0 405.841 3.752 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000104185675 560849378 /nfs/dbraw/zinc/84/93/78/560849378.db2.gz TVVGXGACCBNJOX-YDJIHCHBSA-N 0 0 405.429 3.534 50 30 HHEARN C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000012063452 560888225 /nfs/dbraw/zinc/88/82/25/560888225.db2.gz DLDJTVHUCURBAC-QFIPXVFZSA-N 0 0 405.454 3.839 50 30 HHEARN O=C(N=C(NCc1ccccn1)Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1 ZINC000046126652 568428684 /nfs/dbraw/zinc/42/86/84/568428684.db2.gz MBLSJZPQTWPKSS-UHFFFAOYSA-N 0 0 422.872 3.904 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2)c1 ZINC000046127634 568428922 /nfs/dbraw/zinc/42/89/22/568428922.db2.gz DHAOQTVIEBQDPD-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)c1 ZINC000046129737 568429187 /nfs/dbraw/zinc/42/91/87/568429187.db2.gz HGIZYUFLXZQMDS-OAQYLSRUSA-N 0 0 408.502 3.639 50 30 HHEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2C)cc1OC ZINC000046130124 568429194 /nfs/dbraw/zinc/42/91/94/568429194.db2.gz ULVZNJBEWPMGME-SFHVURJKSA-N 0 0 411.502 3.698 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2C)ccc1C ZINC000046130199 568429207 /nfs/dbraw/zinc/42/92/07/568429207.db2.gz AWQPLEDEYZZRJC-HXUWFJFHSA-N 0 0 422.529 3.947 50 30 HHEARN CCOc1ccc(C#N)cc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C ZINC000048354933 568441368 /nfs/dbraw/zinc/44/13/68/568441368.db2.gz FSSQJLJPOKNJSK-UHFFFAOYSA-N 0 0 415.515 3.548 50 30 HHEARN Cc1cc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)ccc1F ZINC000049420987 568450339 /nfs/dbraw/zinc/45/03/39/568450339.db2.gz SNJPIHLNEAIYQP-UHFFFAOYSA-N 0 0 422.441 3.863 50 30 HHEARN C=CCNC(=O)c1c(NC(=O)COc2ccccc2OC)sc2c1CCCC2 ZINC000002677502 568454353 /nfs/dbraw/zinc/45/43/53/568454353.db2.gz FYOHNBNJGUUUDC-UHFFFAOYSA-N 0 0 400.500 3.569 50 30 HHEARN CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000805853 568487310 /nfs/dbraw/zinc/48/73/10/568487310.db2.gz IGZWWFHRBRLZIM-LJQANCHMSA-N 0 0 403.475 3.527 50 30 HHEARN C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)c1ccccc1 ZINC000002868592 568509867 /nfs/dbraw/zinc/50/98/67/568509867.db2.gz MMVFBINAHDVARZ-UHFFFAOYSA-N 0 0 422.510 3.629 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(C)c1 ZINC000002854665 568510004 /nfs/dbraw/zinc/51/00/04/568510004.db2.gz XUAVGCXTMJSXAX-UHFFFAOYSA-N 0 0 422.510 3.957 50 30 HHEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2[O-])[C@@H]1c1ccc(C)cc1 ZINC000020310638 568598578 /nfs/dbraw/zinc/59/85/78/568598578.db2.gz FVDTXQOQDGXEBS-NRFANRHFSA-N 0 0 408.498 3.621 50 30 HHEARN CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2cccc(F)c2)s1 ZINC000020486729 568613115 /nfs/dbraw/zinc/61/31/15/568613115.db2.gz HBULQVILVBRLES-UHFFFAOYSA-N 0 0 420.491 3.837 50 30 HHEARN C=CCOc1ccc(CN[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)cc1Cl ZINC000095450118 568613951 /nfs/dbraw/zinc/61/39/51/568613951.db2.gz PXSLOUDYXDLCFO-OAHLLOKOSA-N 0 0 402.886 3.950 50 30 HHEARN N#Cc1ccccc1OCc1ccc(C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)o1 ZINC000095456365 568617774 /nfs/dbraw/zinc/61/77/74/568617774.db2.gz HTOJCRCTQWZRAI-SFHVURJKSA-N 0 0 415.449 3.545 50 30 HHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1 ZINC000000849283 568710820 /nfs/dbraw/zinc/71/08/20/568710820.db2.gz VWMLWZJTNLBSLC-DVCONVQISA-N 0 0 401.463 3.815 50 30 HHEARN COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)c1 ZINC000012418466 568719022 /nfs/dbraw/zinc/71/90/22/568719022.db2.gz VLXNWAGGHNGWPJ-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012418655 568719170 /nfs/dbraw/zinc/71/91/70/568719170.db2.gz AMHFBLPOJGJERU-XCVCLJGOSA-N 0 0 420.419 3.957 50 30 HHEARN C=CCNc1nnc(SCc2cc3c(cc2Br)OCCO3)s1 ZINC000005783260 568719994 /nfs/dbraw/zinc/71/99/94/568719994.db2.gz NDCFZZLNFBJAEO-UHFFFAOYSA-N 0 0 400.323 3.962 50 30 HHEARN Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c43)C2=O)c1C ZINC000002881752 568726472 /nfs/dbraw/zinc/72/64/72/568726472.db2.gz MFJHBKHYMLFHNA-UHFFFAOYSA-N 0 0 409.463 3.990 50 30 HHEARN O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000096320578 568728517 /nfs/dbraw/zinc/72/85/17/568728517.db2.gz GXFSGKQBMVFDCW-WZUFQYTHSA-N 0 0 401.484 3.559 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C\c2ccc(F)cc2)cc1 ZINC000005789312 568733318 /nfs/dbraw/zinc/73/33/18/568733318.db2.gz FTDXVERAJGYCCM-AUWJEWJLSA-N 0 0 400.475 3.840 50 30 HHEARN COc1ccc2cc(CNC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)ccc2c1 ZINC000025065804 568742613 /nfs/dbraw/zinc/74/26/13/568742613.db2.gz WFAWLMUYUQNBSH-UHFFFAOYSA-N 0 0 414.509 3.747 50 30 HHEARN Cc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1 ZINC000096386841 568743554 /nfs/dbraw/zinc/74/35/54/568743554.db2.gz ZVOAACXHJJCJHI-UHFFFAOYSA-N 0 0 406.511 3.825 50 30 HHEARN COc1ccc(OCc2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 ZINC000000934587 568751713 /nfs/dbraw/zinc/75/17/13/568751713.db2.gz HOSMFHYJRWHAKI-UHFFFAOYSA-N 0 0 409.442 3.806 50 30 HHEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccccc1 ZINC000000968854 568758774 /nfs/dbraw/zinc/75/87/74/568758774.db2.gz QHQACWJKXDATRO-UHFFFAOYSA-N 0 0 403.463 3.757 50 30 HHEARN COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C ZINC000000979572 568760158 /nfs/dbraw/zinc/76/01/58/568760158.db2.gz SVCQVWACPAZSFY-AWQFTUOYSA-N 0 0 408.321 3.512 50 30 HHEARN N#Cc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 ZINC000025261181 568761011 /nfs/dbraw/zinc/76/10/11/568761011.db2.gz HMMLYLKWYJUGCG-UHFFFAOYSA-N 0 0 413.405 3.890 50 30 HHEARN CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000001092972 568769090 /nfs/dbraw/zinc/76/90/90/568769090.db2.gz TXIYWLPFZMIPQM-AYIBLLACSA-N 0 0 418.452 3.698 50 30 HHEARN CC[C@@H](C)n1cnc(S(=O)(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)c1 ZINC000097164888 568769375 /nfs/dbraw/zinc/76/93/75/568769375.db2.gz JCKCOBVSBBOQQE-CYBMUJFWSA-N 0 0 400.426 3.982 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)cc1 ZINC000002485868 568775166 /nfs/dbraw/zinc/77/51/66/568775166.db2.gz FSFKUUPFEXRRNL-HXUWFJFHSA-N 0 0 423.440 3.869 50 30 HHEARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000002593420 568785240 /nfs/dbraw/zinc/78/52/40/568785240.db2.gz GKAAQTOOHJLZDC-UHFFFAOYSA-N 0 0 410.524 3.661 50 30 HHEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2cccs2)o1 ZINC000002625463 568789033 /nfs/dbraw/zinc/78/90/33/568789033.db2.gz DSLJMCFLGXEVFN-UHFFFAOYSA-N 0 0 400.485 3.846 50 30 HHEARN C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)C1 ZINC000215682078 568790240 /nfs/dbraw/zinc/79/02/40/568790240.db2.gz XOJQKZPVXGCGQL-HUUCEWRRSA-N 0 0 405.527 3.671 50 30 HHEARN CSc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002635119 568791911 /nfs/dbraw/zinc/79/19/11/568791911.db2.gz XXSQBAUIMZTANN-LLVKDONJSA-N 0 0 401.513 3.657 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1C1CCCCC1 ZINC000002664097 568799904 /nfs/dbraw/zinc/79/99/04/568799904.db2.gz VFXSMVVHDJUBHK-UHFFFAOYSA-N 0 0 412.515 3.818 50 30 HHEARN CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002783749 568808348 /nfs/dbraw/zinc/80/83/48/568808348.db2.gz COWHODSSMYYRCO-INIZCTEOSA-N 0 0 424.555 3.984 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005860982 568826277 /nfs/dbraw/zinc/82/62/77/568826277.db2.gz HDGBDYTWGZXONF-HNNXBMFYSA-N 0 0 412.471 3.743 50 30 HHEARN COc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1OC ZINC000057315467 568826786 /nfs/dbraw/zinc/82/67/86/568826786.db2.gz BQRFIJVOWZPMCL-UHFFFAOYSA-N 0 0 404.470 3.553 50 30 HHEARN N#Cc1ccccc1N1CCN2c3ccccc3C[C@H](C(=O)NCc3ccccc3)[C@@H]2C1 ZINC000230127134 568849633 /nfs/dbraw/zinc/84/96/33/568849633.db2.gz JEDKGLQXLUJRHM-OZXSUGGESA-N 0 0 422.532 3.742 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C ZINC000003283119 568851636 /nfs/dbraw/zinc/85/16/36/568851636.db2.gz YRLVSFJHIYFGRW-UHFFFAOYSA-N 0 0 415.486 3.675 50 30 HHEARN CCOC(=O)Cc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000003171586 568859487 /nfs/dbraw/zinc/85/94/87/568859487.db2.gz ANXLNQHNDHEPFF-UHFFFAOYSA-N 0 0 419.506 3.632 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)cc1OC ZINC000058004926 568874580 /nfs/dbraw/zinc/87/45/80/568874580.db2.gz ASYSJDSZRLARJE-PKHIPVCBSA-N 0 0 409.482 3.564 50 30 HHEARN C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000003382628 568892924 /nfs/dbraw/zinc/89/29/24/568892924.db2.gz PYVBFNCZYNCPNA-AWEZNQCLSA-N 0 0 420.604 3.562 50 30 HHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)c1nc(-c2ccc(F)cc2)no1 ZINC000058172411 568896320 /nfs/dbraw/zinc/89/63/20/568896320.db2.gz GKTPMEDAFVLJRU-GFCCVEGCSA-N 0 0 405.389 3.931 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 ZINC000003483632 568908697 /nfs/dbraw/zinc/90/86/97/568908697.db2.gz ZWSVFIXPCUJFIT-UHFFFAOYSA-N 0 0 423.812 3.852 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000003490974 568909358 /nfs/dbraw/zinc/90/93/58/568909358.db2.gz VSJZHVWTTIQKON-HSZRJFAPSA-N 0 0 420.538 3.591 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000003490975 568909383 /nfs/dbraw/zinc/90/93/83/568909383.db2.gz VSJZHVWTTIQKON-QHCPKHFHSA-N 0 0 420.538 3.591 50 30 HHEARN C=CCn1c(-c2sc(NC(=O)CCc3c(C)noc3C)nc2C)n[nH]c1=S ZINC000012731040 568922388 /nfs/dbraw/zinc/92/23/88/568922388.db2.gz IQCPTZCWASQGKN-UHFFFAOYSA-N 0 0 404.521 3.735 50 30 HHEARN C=CCc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc(OC)c1OC ZINC000012732247 568922803 /nfs/dbraw/zinc/92/28/03/568922803.db2.gz NSMDXCVBXNJCMF-UHFFFAOYSA-N 0 0 424.497 3.629 50 30 HHEARN O=C(C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1)N1CCc2ccccc21 ZINC000001390287 568924440 /nfs/dbraw/zinc/92/44/40/568924440.db2.gz RSONCEGUBVVOHZ-UHFFFAOYSA-N 0 0 420.896 3.817 50 30 HHEARN COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1 ZINC000001404359 568927631 /nfs/dbraw/zinc/92/76/31/568927631.db2.gz SVLNDUCDIUXWFJ-UHFFFAOYSA-N 0 0 410.426 3.791 50 30 HHEARN N#Cc1c(NC(=O)COc2ccccc2I)sc2c1CCC2 ZINC000031656363 568928880 /nfs/dbraw/zinc/92/88/80/568928880.db2.gz YLTJXZGZVUZDBI-UHFFFAOYSA-N 0 0 424.263 3.731 50 30 HHEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(C)C)cc2)N2NN=NC2=N1 ZINC000001417463 568935022 /nfs/dbraw/zinc/93/50/22/568935022.db2.gz UTLJWBCQCOOPFM-LJQANCHMSA-N 0 0 403.442 3.718 50 30 HHEARN CCOC(=O)N(C)CCc1cc2c(c(OC)c1/C=C/C(=O)c1ccccc1)OCO2 ZINC000004082555 568939312 /nfs/dbraw/zinc/93/93/12/568939312.db2.gz UEEDMXXKVSXILL-ZHACJKMWSA-N 0 0 411.454 3.951 50 30 biogenic HHEARN CCCCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000004180447 568949200 /nfs/dbraw/zinc/94/92/00/568949200.db2.gz QAQNEJHAGOPDOZ-RCCKNPSSSA-N 0 0 418.519 3.842 50 30 HHEARN Cc1ccc(Nc2nc(N=NC(C)c3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000004180519 568949234 /nfs/dbraw/zinc/94/92/34/568949234.db2.gz NNUQWVRDEPXDAE-WPWMEQJKSA-N 0 0 403.490 3.596 50 30 HHEARN CCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@@H]1c1ccco1 ZINC000084792449 568959671 /nfs/dbraw/zinc/95/96/71/568959671.db2.gz YQBPUBXXJZVKLK-QGZVFWFLSA-N 0 0 417.874 3.768 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1 ZINC000004312965 568961373 /nfs/dbraw/zinc/96/13/73/568961373.db2.gz KHMOANOOPDOELL-JFIYKMOQSA-N 0 0 408.502 3.726 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(OC)c1 ZINC000004736507 568964274 /nfs/dbraw/zinc/96/42/74/568964274.db2.gz FZNACQVOLOCPTO-LBPRGKRZSA-N 0 0 401.517 3.716 50 30 HHEARN C=CCNc1nc(C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cs1 ZINC000007986401 568964748 /nfs/dbraw/zinc/96/47/48/568964748.db2.gz UIRWOSRNBMVNJM-UHFFFAOYSA-N 0 0 401.275 3.547 50 30 HHEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000006168154 568967179 /nfs/dbraw/zinc/96/71/79/568967179.db2.gz OEEGPNSVXGLNLM-NWFCWYBLSA-N 0 0 414.556 3.601 50 30 HHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2CCCC2)c1 ZINC000008081798 568972958 /nfs/dbraw/zinc/97/29/58/568972958.db2.gz QQPMOEUSDKZGKR-UHFFFAOYSA-N 0 0 414.527 3.749 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1 ZINC000009304421 568986269 /nfs/dbraw/zinc/98/62/69/568986269.db2.gz KZQAWINDJJKMQI-UHFFFAOYSA-N 0 0 408.512 3.867 50 30 HHEARN C=CCn1c(C)cc(C(=O)COc2c(C(=O)OCC)cnn2-c2ccccc2)c1C ZINC000012813221 568986768 /nfs/dbraw/zinc/98/67/68/568986768.db2.gz NCZJMGFWKWKGJW-UHFFFAOYSA-N 0 0 407.470 3.915 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c[nH]nc3c2)nnc1-c1ccc(OC)cc1 ZINC000009540489 568986948 /nfs/dbraw/zinc/98/69/48/568986948.db2.gz WTJHPSWXIDDWCM-UHFFFAOYSA-N 0 0 420.498 3.747 50 30 HHEARN COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)cc1Cl ZINC000012052953 568993174 /nfs/dbraw/zinc/99/31/74/568993174.db2.gz PTXHYVPEMHTTQM-IBGZPJMESA-N 0 0 422.912 3.968 50 30 HHEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000012196182 568993499 /nfs/dbraw/zinc/99/34/99/568993499.db2.gz CLZCSMITLPSWTC-VGSWGCGISA-N 0 0 418.965 3.700 50 30 HHEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@](CO)(CCc3ccccc3)C2)c1 ZINC000012442746 568995188 /nfs/dbraw/zinc/99/51/88/568995188.db2.gz UCPZBDLKNWVMCG-AREMUKBSSA-N 0 0 405.538 3.657 50 30 HHEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)c1 ZINC000008378557 568996005 /nfs/dbraw/zinc/99/60/05/568996005.db2.gz JKQHQSNRXUJVRD-NRFANRHFSA-N 0 0 405.450 3.940 50 30 HHEARN N#CCn1c(CSc2ncnc3sc4c(c32)CCC4)nc2ccccc2c1=O ZINC000006083298 568996811 /nfs/dbraw/zinc/99/68/11/568996811.db2.gz HEICMXFSRQYEIT-UHFFFAOYSA-N 0 0 405.508 3.706 50 30 HHEARN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CNCc2ccc(C)o2)c1=O ZINC000014981289 569004001 /nfs/dbraw/zinc/00/40/01/569004001.db2.gz IVTPAVGIYKDJQY-UHFFFAOYSA-N 0 0 402.878 3.962 50 30 HHEARN C=CCNC(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C ZINC000015004546 569004125 /nfs/dbraw/zinc/00/41/25/569004125.db2.gz RMUABSRYPXZVJD-UHFFFAOYSA-N 0 0 412.515 3.587 50 30 HHEARN C=CCc1cccc2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)oc21 ZINC000000830896 569006106 /nfs/dbraw/zinc/00/61/06/569006106.db2.gz XLLMYKVGEMUTNW-UHFFFAOYSA-N 0 0 415.449 3.572 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(C)=O)c1 ZINC000001125001 569006365 /nfs/dbraw/zinc/00/63/65/569006365.db2.gz GIVNNLAZDKQFKH-UHFFFAOYSA-N 0 0 422.510 3.977 50 30 HHEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002380232 569007181 /nfs/dbraw/zinc/00/71/81/569007181.db2.gz IBRCTOCLUVRCFW-IBGZPJMESA-N 0 0 407.422 3.550 50 30 biogenic HHEARN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000012852382 569010513 /nfs/dbraw/zinc/01/05/13/569010513.db2.gz MAZBKMILEUITCK-MNEFBYGVSA-N 0 0 400.475 3.700 50 30 HHEARN CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1 ZINC000015912365 569020707 /nfs/dbraw/zinc/02/07/07/569020707.db2.gz OWQNAVGRYHRFBZ-UHFFFAOYSA-N 0 0 402.545 3.655 50 30 HHEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCn1ccnc1 ZINC000006192029 569030960 /nfs/dbraw/zinc/03/09/60/569030960.db2.gz JJKGOYARSNYAIG-UHFFFAOYSA-N 0 0 402.252 3.586 50 30 HHEARN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000137590469 569033027 /nfs/dbraw/zinc/03/30/27/569033027.db2.gz JIYBIUMRFZYGLJ-YTFSRNRJSA-N 0 0 409.445 3.918 50 30 HHEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C(F)(F)F ZINC000006223868 569033535 /nfs/dbraw/zinc/03/35/35/569033535.db2.gz PCAJWJWSRSIWBO-UHFFFAOYSA-N 0 0 415.466 3.767 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCC[C@H]2C(=O)OCC)nnc1C1CCCCC1 ZINC000012985567 569047737 /nfs/dbraw/zinc/04/77/37/569047737.db2.gz AETLIHIFINJBDV-KRWDZBQOSA-N 0 0 420.579 3.548 50 30 HHEARN Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(C#N)c1C ZINC000013015867 569050843 /nfs/dbraw/zinc/05/08/43/569050843.db2.gz OMZLXPRVRAXGEG-UHFFFAOYSA-N 0 0 403.529 3.664 50 30 HHEARN COc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc43)CC2)c1 ZINC000064473578 569063800 /nfs/dbraw/zinc/06/38/00/569063800.db2.gz MQSIJLPEMZKWAR-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3cccc(OC)c3)c(=O)oc2c1 ZINC000006670058 569086632 /nfs/dbraw/zinc/08/66/32/569086632.db2.gz CIQJUHUFHDZQFQ-UHFFFAOYSA-N 0 0 407.466 3.924 50 30 HHEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@]3(SCCN3C(=O)C3CCC3)C2=O)c1 ZINC000036167322 569102989 /nfs/dbraw/zinc/10/29/89/569102989.db2.gz VZNCYQIGPUFMFI-QHCPKHFHSA-N 0 0 421.497 3.772 50 30 HHEARN CCC(=O)N1CCS[C@]12c1cc(Cl)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167410 569103052 /nfs/dbraw/zinc/10/30/52/569103052.db2.gz CDRLPBWQBOGPHJ-NRFANRHFSA-N 0 0 411.914 3.897 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000006813801 569137253 /nfs/dbraw/zinc/13/72/53/569137253.db2.gz OHCRMFNVNAYNOW-LJQANCHMSA-N 0 0 404.378 3.966 50 30 HHEARN CCOc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1OCC(C)C ZINC000007249005 569230368 /nfs/dbraw/zinc/23/03/68/569230368.db2.gz GHGJIXYLQALRLT-UHFFFAOYSA-N 0 0 402.491 3.620 50 30 HHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000007407339 569236913 /nfs/dbraw/zinc/23/69/13/569236913.db2.gz HDLOIFUBSXIWAB-MRXNPFEDSA-N 0 0 401.470 3.949 50 30 HHEARN C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(N2CCCC2)c(C#N)c1 ZINC000170601127 569243162 /nfs/dbraw/zinc/24/31/62/569243162.db2.gz MULWUJBQEZUSTN-VQIMIIECSA-N 0 0 412.534 3.534 50 30 HHEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccc(OC)cc1 ZINC000014083232 569258524 /nfs/dbraw/zinc/25/85/24/569258524.db2.gz CQNUJCFVWZFSAC-UHFFFAOYSA-N 0 0 411.512 3.501 50 30 HHEARN O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000089787713 569264374 /nfs/dbraw/zinc/26/43/74/569264374.db2.gz ITRCUOSUOFMJGK-RPWUZVMVSA-N 0 0 407.485 3.746 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000016956529 569268663 /nfs/dbraw/zinc/26/86/63/569268663.db2.gz KAWQBLRMEYSWOG-NRFANRHFSA-N 0 0 408.498 3.676 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccnc1 ZINC000006194361 569279614 /nfs/dbraw/zinc/27/96/14/569279614.db2.gz MOSOVGGUQMHJNF-NRFANRHFSA-N 0 0 424.497 3.792 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1 ZINC000006308925 569279735 /nfs/dbraw/zinc/27/97/35/569279735.db2.gz PHPFBQOXESKIQL-OAQYLSRUSA-N 0 0 407.466 3.866 50 30 HHEARN CCCCCCCCCNC(=O)N[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000002140063 569287725 /nfs/dbraw/zinc/28/77/25/569287725.db2.gz BARGXDSYDJLKHB-NRFANRHFSA-N 0 0 405.539 3.960 50 30 biogenic HHEARN C=CCn1c(Cc2csc(-c3ccc(F)cc3)n2)nnc1N(C)Cc1cnn(C)c1 ZINC000252507783 569291249 /nfs/dbraw/zinc/29/12/49/569291249.db2.gz WTWNUJITWKHUMS-UHFFFAOYSA-N 0 0 423.521 3.687 50 30 HHEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1 ZINC000252636370 569317232 /nfs/dbraw/zinc/31/72/32/569317232.db2.gz XIKOYMQMFSPEGP-UHFFFAOYSA-N 0 0 424.478 3.535 50 30 HHEARN CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C(=Nc2cccc(Cl)c2)S1 ZINC000252638079 569317504 /nfs/dbraw/zinc/31/75/04/569317504.db2.gz XZEIAKSFKPOQIQ-KRWDZBQOSA-N 0 0 401.919 3.650 50 30 HHEARN COc1ccc([C@H]2C=C(c3ccccc3)N=C3NC(NC(=O)c4ccco4)=NN32)cc1 ZINC000002251684 569324077 /nfs/dbraw/zinc/32/40/77/569324077.db2.gz JXIOLNGDGKNRDE-LJQANCHMSA-N 0 0 413.437 3.921 50 30 HHEARN C=CCN=c1sc(COC(C)(C)C)nn1CC(=O)c1ccc(Br)cc1 ZINC000019898887 569357427 /nfs/dbraw/zinc/35/74/27/569357427.db2.gz ILLVVLWSNLHMTH-JZJYNLBNSA-N 0 0 424.364 3.992 50 30 HHEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002299777 569370037 /nfs/dbraw/zinc/37/00/37/569370037.db2.gz RBUHMMRXSGCPJP-IBGZPJMESA-N 0 0 415.497 3.552 50 30 HHEARN Cc1ccc(-n2ncc3c4nc(CO/N=C/c5ccccc5Cl)nn4cnc32)cc1 ZINC000002343354 569376476 /nfs/dbraw/zinc/37/64/76/569376476.db2.gz OOVDNKHTADERRC-KIBLKLHPSA-N 0 0 417.860 3.976 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C ZINC000000688852 569384034 /nfs/dbraw/zinc/38/40/34/569384034.db2.gz AETGPYAOVCWRGB-UHFFFAOYSA-N 0 0 401.488 3.680 50 30 HHEARN N#Cc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 ZINC000006888853 569387524 /nfs/dbraw/zinc/38/75/24/569387524.db2.gz YCJPARBQGCJUEP-JLHYYAGUSA-N 0 0 409.511 3.775 50 30 HHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2cccnc2Cl)c1C#N ZINC000012823337 569403838 /nfs/dbraw/zinc/40/38/38/569403838.db2.gz FKWRFCLPFPTVHG-UHFFFAOYSA-N 0 0 408.845 3.810 50 30 HHEARN C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000012879333 569404382 /nfs/dbraw/zinc/40/43/82/569404382.db2.gz ZPLFTSHDSUOVSG-VUZLNAKASA-N 0 0 419.433 3.841 50 30 biogenic HHEARN O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)N=C(NN=Cc2ccco2)S1 ZINC000013140511 569409860 /nfs/dbraw/zinc/40/98/60/569409860.db2.gz WZYNWVLMUUPGDS-YPPWBJDHSA-N 0 0 411.270 3.537 50 30 HHEARN O=C(CCc1nnc(-c2ccsc2)o1)N[C@H]1CCCN(C(=O)Cc2ccccc2)C1 ZINC000328589580 569414721 /nfs/dbraw/zinc/41/47/21/569414721.db2.gz CFEFVQRBEGTWOR-SFHVURJKSA-N 0 0 424.526 3.921 50 30 HHEARN CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(C#N)cc1F ZINC000078758222 569420452 /nfs/dbraw/zinc/42/04/52/569420452.db2.gz OGOIROICNJCXEO-WWKNUYBVSA-N 0 0 411.521 3.671 50 30 HHEARN CSc1nc(NCCN2CCOCC2)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 ZINC000019820424 569430800 /nfs/dbraw/zinc/43/08/00/569430800.db2.gz XYTDOBYVWOLITE-UHFFFAOYSA-N 0 0 411.575 3.779 50 30 HHEARN CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N ZINC000019848288 569431067 /nfs/dbraw/zinc/43/10/67/569431067.db2.gz HHCAFATZJAYVMW-UHFFFAOYSA-N 0 0 404.451 3.612 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1cccc(Br)c1 ZINC000002463618 569433205 /nfs/dbraw/zinc/43/32/05/569433205.db2.gz RQYHRXGJSUTFGM-XHDPSFHLSA-N 0 0 421.316 3.827 50 30 HHEARN Cc1cccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3)S2)c1 ZINC000008575280 571082441 /nfs/dbraw/zinc/08/24/41/571082441.db2.gz INNHQERXZBQDAL-INIZCTEOSA-N 0 0 400.891 3.599 50 30 HHEARN Cc1nc(NC(N)=NC(=O)c2ccccc2NC(=O)c2ccccc2)nc2ccccc12 ZINC000008752794 571112348 /nfs/dbraw/zinc/11/23/48/571112348.db2.gz LVERFRRECKWLIW-UHFFFAOYSA-N 0 0 424.464 3.758 50 30 HHEARN C=C(C)CNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000008767023 571115634 /nfs/dbraw/zinc/11/56/34/571115634.db2.gz LIRCZDBTWZVTIA-UHFFFAOYSA-N 0 0 409.559 3.562 50 30 HHEARN C[C@H]1CCC[C@H](C)C12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O ZINC000040118703 571175058 /nfs/dbraw/zinc/17/50/58/571175058.db2.gz XUWNXMKBRPUPRC-GJZGRUSLSA-N 0 0 422.451 3.627 50 30 HHEARN C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000040123034 571178705 /nfs/dbraw/zinc/17/87/05/571178705.db2.gz WOTDGVYBESDRGN-INIZCTEOSA-N 0 0 402.458 3.519 50 30 HHEARN C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000040123035 571178793 /nfs/dbraw/zinc/17/87/93/571178793.db2.gz WOTDGVYBESDRGN-MRXNPFEDSA-N 0 0 402.458 3.519 50 30 HHEARN C=CCN1c2cc(NC(=O)COc3ccccc3OC)ccc2OCC(C)(C)C1=O ZINC000008959623 571183050 /nfs/dbraw/zinc/18/30/50/571183050.db2.gz JPQLUEICQDCXCI-UHFFFAOYSA-N 0 0 410.470 3.650 50 30 HHEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H](c2ccccc2)c2ccc(F)cc2)cc1 ZINC000040132991 571185744 /nfs/dbraw/zinc/18/57/44/571185744.db2.gz LGSVQGILOWDSEY-HSZRJFAPSA-N 0 0 422.481 3.518 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(CCCc2ccccc2)/C1=C/c1ccccn1 ZINC000008990901 571206862 /nfs/dbraw/zinc/20/68/62/571206862.db2.gz FJAFYQKAXOLXFQ-HEHNFIMWSA-N 0 0 404.491 3.943 50 30 HHEARN CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2ccccc2)s1 ZINC000009012439 571210616 /nfs/dbraw/zinc/21/06/16/571210616.db2.gz JRIJKMBMMAYPPW-CQSZACIVSA-N 0 0 413.480 3.944 50 30 HHEARN Cc1oc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040267115 571214006 /nfs/dbraw/zinc/21/40/06/571214006.db2.gz VKCIELAMBCTTMU-UHFFFAOYSA-N 0 0 404.492 3.644 50 30 HHEARN C[C@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000069416950 571227779 /nfs/dbraw/zinc/22/77/79/571227779.db2.gz CVDRGRQHAGHKLF-YOEHRIQHSA-N 0 0 422.554 3.695 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000009161260 571232295 /nfs/dbraw/zinc/23/22/95/571232295.db2.gz XNGOCAXWCZNQQO-CHQSNSNVSA-N 0 0 419.484 3.933 50 30 HHEARN N#C[C@@H](C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1nc2ccccc2s1 ZINC000069814597 571245637 /nfs/dbraw/zinc/24/56/37/571245637.db2.gz JMZGLZDTOFPSLS-HNNXBMFYSA-N 0 0 401.455 3.531 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000009428682 571258001 /nfs/dbraw/zinc/25/80/01/571258001.db2.gz ZAMBNLBNAHKCCC-IBGZPJMESA-N 0 0 420.377 3.672 50 30 HHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000009662511 571277708 /nfs/dbraw/zinc/27/77/08/571277708.db2.gz DHDNNWFNPYQLAI-JOCHJYFZSA-N 0 0 424.501 3.671 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCC2 ZINC000009670392 571278556 /nfs/dbraw/zinc/27/85/56/571278556.db2.gz YLYQGKFBUFMSNW-UHFFFAOYSA-N 0 0 419.846 3.856 50 30 HHEARN COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn32)cc1OC ZINC000009744387 571283799 /nfs/dbraw/zinc/28/37/99/571283799.db2.gz AKRXQKNUBVSIPE-UHFFFAOYSA-N 0 0 422.445 3.567 50 30 HHEARN Cc1ccc(-c2nn(CCC#N)cc2/C=C2\NC(=S)N(c3ccccc3)C2=O)o1 ZINC000003188445 960476766 /nfs/dbraw/zinc/47/67/66/960476766.db2.gz YTJNQYPJFMPHBQ-ATVHPVEESA-N 0 0 403.467 3.627 50 30 HHEARN CC#CC(=O)NCc1nc(-c2ccc(NC(=O)c3ccc(COC)s3)cc2)oc1C ZINC000014888475 962598934 /nfs/dbraw/zinc/59/89/34/962598934.db2.gz ZZJSIWQHESUOTA-UHFFFAOYSA-N 0 0 423.494 3.750 50 30 HHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1/C=C\c1ccccc1OC ZINC000033612027 966410801 /nfs/dbraw/zinc/41/08/01/966410801.db2.gz OSJGPDPQZVCQTN-SEYXRHQNSA-N 0 0 409.482 3.934 50 30 HHEARN N#Cc1c(NC(=O)COC(=O)/C=C\c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000034718639 966415883 /nfs/dbraw/zinc/41/58/83/966415883.db2.gz SKJMTTZTVHGDAY-HJWRWDBZSA-N 0 0 411.439 3.602 50 30 HHEARN CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)/C=C\c2ccco2)c1 ZINC000047194219 968085116 /nfs/dbraw/zinc/08/51/16/968085116.db2.gz QUHHMIZDGUOVAM-DDPMDZRLSA-N 0 0 401.488 3.525 50 30 HHEARN Cc1cccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000097985832 969182057 /nfs/dbraw/zinc/18/20/57/969182057.db2.gz HPDFFXBVFRTJJC-SEYXRHQNSA-N 0 0 411.527 3.898 50 30 HHEARN CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 ZINC000102787703 969198886 /nfs/dbraw/zinc/19/88/86/969198886.db2.gz HQKXFJNFULYEER-DARPEHSRSA-N 0 0 407.495 3.905 50 30 HHEARN C=CCNC(=S)NN=CC1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1 ZINC000245283798 970469400 /nfs/dbraw/zinc/46/94/00/970469400.db2.gz OXQKSQPWJCZCCG-KVTHRKOLSA-N 0 0 416.978 3.739 50 30 HHEARN Cc1ccc(S(=O)(=O)NN=CC(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] ZINC000254347441 970570768 /nfs/dbraw/zinc/57/07/68/970570768.db2.gz DAXHMRHURJMPRI-UHFFFAOYSA-N 0 0 409.467 3.999 50 30 HHEARN C[C@]12CCC(=O)N1[C@H](C(=O)N1CCCSC1=Nc1ccccc1Cl)CS2 ZINC000254447335 970573086 /nfs/dbraw/zinc/57/30/86/970573086.db2.gz BDTJSXBMMAKPPW-KSSFIOAISA-N 0 0 409.964 3.747 50 30 HHEARN CCN=c1scc(-c2cc(OC)ccc2OC)n1N=Cc1cc(OC)ccc1O ZINC000254533904 970573921 /nfs/dbraw/zinc/57/39/21/970573921.db2.gz VYXRZHXTPHWVNS-UHFFFAOYSA-N 0 0 413.499 3.751 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccccc2OC(F)F)nc1 ZINC000254743202 970577649 /nfs/dbraw/zinc/57/76/49/970577649.db2.gz SHWPKFJFZXOXHD-UHFFFAOYSA-N 0 0 412.462 3.550 50 30 HHEARN CC[C@H]1CSC(=Nc2ccc(OC)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254870474 970581068 /nfs/dbraw/zinc/58/10/68/970581068.db2.gz YKGMGJBUSGBERX-HNNXBMFYSA-N 0 0 422.510 3.597 50 30 HHEARN CCOC(=O)c1sc2ncn(N=Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1C ZINC000254875394 970582740 /nfs/dbraw/zinc/58/27/40/970582740.db2.gz SEIOOOHDPVTHOV-UHFFFAOYSA-N 0 0 409.389 3.844 50 30 HHEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(=O)c2ccco2)CC1 ZINC000001261577 132243269 /nfs/dbraw/zinc/24/32/69/132243269.db2.gz MEVMJNFHUZRWBQ-UHFFFAOYSA-N 0 0 413.481 3.785 50 30 HHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1 ZINC000021725418 518331769 /nfs/dbraw/zinc/33/17/69/518331769.db2.gz PKDSBMNZJANLIG-MRXNPFEDSA-N 0 0 400.463 3.968 50 30 HHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(C)=O ZINC000036119262 518749546 /nfs/dbraw/zinc/74/95/46/518749546.db2.gz WWXUISPUTJYTJL-FQEVSTJZSA-N 0 0 412.555 3.904 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000033294773 518833884 /nfs/dbraw/zinc/83/38/84/518833884.db2.gz XFIGXQLATSLTPE-MNVZFQSXSA-N 0 0 402.472 3.673 50 30 HHEARN C=CCN1c2cc(NC(=O)c3c(OC)cccc3OC)ccc2OCC(C)(C)C1=O ZINC000008959547 518874588 /nfs/dbraw/zinc/87/45/88/518874588.db2.gz SZFYXUOBOBCZRX-UHFFFAOYSA-N 0 0 410.470 3.894 50 30 HHEARN C=CCNC(=O)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc21 ZINC000034838426 518947024 /nfs/dbraw/zinc/94/70/24/518947024.db2.gz AJDYSGIJCFXVAY-UHFFFAOYSA-N 0 0 407.905 3.526 50 30 HHEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC ZINC000021523539 519044286 /nfs/dbraw/zinc/04/42/86/519044286.db2.gz WUKCCEPDBKJKSR-KRWDZBQOSA-N 0 0 419.485 3.635 50 30 HHEARN CC(C)(C)c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000032575577 519044406 /nfs/dbraw/zinc/04/44/06/519044406.db2.gz PZPBSUWWKZGRKX-QRVIBDJDSA-N 0 0 400.479 3.826 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C)cc2)n(-c2cccc(Cl)c2)c1=O ZINC000037279729 519156492 /nfs/dbraw/zinc/15/64/92/519156492.db2.gz HRRLCBMXGGWWSZ-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(=O)c2ccccc2nc1SCc1cc(=O)n2cc(Cl)ccc2n1 ZINC000026718326 519160452 /nfs/dbraw/zinc/16/04/52/519160452.db2.gz KIXBRQPLLBCSCV-UHFFFAOYSA-N 0 0 410.886 3.536 50 30 HHEARN CC(C)OP(=O)(OC(C)C)C(=NOC(=O)Nc1ccc(Cl)cc1)C(N)=O ZINC000254816107 519776703 /nfs/dbraw/zinc/77/67/03/519776703.db2.gz BKUGZTTXHVAMHL-UHFFFAOYSA-N 0 0 405.775 3.730 50 30 HHEARN CC(C)n1ncc2c1nc(-c1ccc3c(c1)OCCO3)cc2C(=O)OCCCC#N ZINC000036735194 520079470 /nfs/dbraw/zinc/07/94/70/520079470.db2.gz KTKKGIZHLJLPHL-UHFFFAOYSA-N 0 0 406.442 3.911 50 30 HHEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1 ZINC000102886241 520852488 /nfs/dbraw/zinc/85/24/88/520852488.db2.gz KUUDJWSFWFVNJF-MRJHHRETSA-N 0 0 424.497 3.719 50 30 HHEARN CCOC(=O)c1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1 ZINC000024506484 521429525 /nfs/dbraw/zinc/42/95/25/521429525.db2.gz KVALYKNCSOJRGY-UHFFFAOYSA-N 0 0 420.343 3.572 50 30 HHEARN CCN1C/C(=C\c2ccc(NC(C)=O)cc2)C(=O)/C(=C\c2ccc(NC(C)=O)cc2)C1 ZINC000012617249 521541960 /nfs/dbraw/zinc/54/19/60/521541960.db2.gz KPDYYDBJYHMKQL-VOKWCDJLSA-N 0 0 417.509 3.975 50 30 HHEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)C)c2ccccc2S1(=O)=O ZINC000033316558 521703210 /nfs/dbraw/zinc/70/32/10/521703210.db2.gz NIEGICNAYMMEGD-UHFFFAOYSA-N 0 0 413.495 3.852 50 30 HHEARN COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000001185011 522005363 /nfs/dbraw/zinc/00/53/63/522005363.db2.gz RWHLBNGFXOBNFS-GZIVZEMBSA-N 0 0 405.227 3.650 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C\c2cc(OC)ccc2OC)c1=O ZINC000097474773 522578067 /nfs/dbraw/zinc/57/80/67/522578067.db2.gz LMDHMXMMSHLMOX-YWEYNIOJSA-N 0 0 404.260 3.764 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019313841 522879869 /nfs/dbraw/zinc/87/98/69/522879869.db2.gz JHGDVEJWBIFNBE-GAJHUEQPSA-N 0 0 417.461 3.950 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000001085005 522892633 /nfs/dbraw/zinc/89/26/33/522892633.db2.gz OFTRQYKHKYYKHL-CQSZACIVSA-N 0 0 406.276 3.549 50 30 HHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036257160 522894264 /nfs/dbraw/zinc/89/42/64/522894264.db2.gz KDJWPTANXPMZPS-CXUHLZMHSA-N 0 0 401.415 3.693 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102931026 523377363 /nfs/dbraw/zinc/37/73/63/523377363.db2.gz DGJMVBWHZMPZCS-JBCNATCCSA-N 0 0 419.433 3.919 50 30 HHEARN COc1ccc(Br)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O ZINC000001007427 523510473 /nfs/dbraw/zinc/51/04/73/523510473.db2.gz LSIPROADVZJENO-SFHVURJKSA-N 0 0 417.328 3.977 50 30 HHEARN CCn1ncc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1C ZINC000102631702 523690875 /nfs/dbraw/zinc/69/08/75/523690875.db2.gz MNKZDRNDZZYPLR-NRFANRHFSA-N 0 0 405.502 3.521 50 30 HHEARN COc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000001210656 523769916 /nfs/dbraw/zinc/76/99/16/523769916.db2.gz NRXCAFWOWAKAMN-ATJXCDBQSA-N 0 0 407.382 3.616 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000006786356 523797137 /nfs/dbraw/zinc/79/71/37/523797137.db2.gz LXZJVTQHLRXFOU-KRWDZBQOSA-N 0 0 416.271 3.674 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(F)c1)NCc1c(C)nn(C)c1C ZINC000032972594 523817512 /nfs/dbraw/zinc/81/75/12/523817512.db2.gz KXFARBXWQLRPIO-UHFFFAOYSA-N 0 0 423.492 3.891 50 30 HHEARN CS(=O)(=O)c1ccc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)cc1 ZINC000032288652 525243084 /nfs/dbraw/zinc/24/30/84/525243084.db2.gz URLYANIOYFFOAN-UHFFFAOYSA-N 0 0 406.463 3.793 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000000702709 525386228 /nfs/dbraw/zinc/38/62/28/525386228.db2.gz XNAYWQXMTJUYAE-FQEVSTJZSA-N 0 0 423.421 3.977 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000009430274 525396341 /nfs/dbraw/zinc/39/63/41/525396341.db2.gz QJIUIIHOJHPTEO-KDOFPFPSSA-N 0 0 424.884 3.824 50 30 HHEARN COc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1 ZINC000020767336 525778085 /nfs/dbraw/zinc/77/80/85/525778085.db2.gz NTPWOTCXFWSVEF-UHFFFAOYSA-N 0 0 416.909 3.842 50 30 HHEARN Cc1ccc(/N=C2/S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1Cl ZINC000001123172 525970618 /nfs/dbraw/zinc/97/06/18/525970618.db2.gz VZISYFZBEWZVPQ-QAYQYMSWSA-N 0 0 415.946 3.959 50 30 HHEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1 ZINC000044167566 526256885 /nfs/dbraw/zinc/25/68/85/526256885.db2.gz FGAMIGZXHDVWKF-UHFFFAOYSA-N 0 0 414.465 3.999 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000017950037 526269040 /nfs/dbraw/zinc/26/90/40/526269040.db2.gz IIXUZCQCXQMGAA-FQEVSTJZSA-N 0 0 415.405 3.768 50 30 HHEARN N#CCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1F ZINC000020947716 526447544 /nfs/dbraw/zinc/44/75/44/526447544.db2.gz KHXJEQQSBUKNLP-LJQANCHMSA-N 0 0 409.461 3.681 50 30 HHEARN N#Cc1nc(=O)n(-c2cccc(C(F)(F)F)c2)c(N)c1N=Cc1cccc(Cl)c1 ZINC000100406770 526516304 /nfs/dbraw/zinc/51/63/04/526516304.db2.gz SINYWHUTATURBR-OXKZZOIYSA-N 0 0 417.778 3.940 50 30 HHEARN N#Cc1cccc(NC(=O)c2ccc(NC[C@@H](CO)Cc3ccco3)c([N+](=O)[O-])c2)c1 ZINC000032829390 526722262 /nfs/dbraw/zinc/72/22/62/526722262.db2.gz HWORFPSNVXSYJS-INIZCTEOSA-N 0 0 420.425 3.575 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102623737 526955521 /nfs/dbraw/zinc/95/55/21/526955521.db2.gz QYRCCLUZWFFGQG-WOOAAIBNSA-N 0 0 420.377 3.515 50 30 HHEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cc(O)c(O)c(Br)c1 ZINC000015015939 527042244 /nfs/dbraw/zinc/04/22/44/527042244.db2.gz SSKFTBQUHJUQLN-QPEQYQDCSA-N 0 0 409.236 3.891 50 30 HHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1 ZINC000032342878 527092061 /nfs/dbraw/zinc/09/20/61/527092061.db2.gz CCHNIXVYUZKAAC-HNNXBMFYSA-N 0 0 418.526 3.980 50 30 HHEARN O=C1c2ccccc2C2=C1[C@H](c1cccc(Cl)c1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201214 527133466 /nfs/dbraw/zinc/13/34/66/527133466.db2.gz VDBJXHSLPXISEK-LBPRGKRZSA-N 0 0 412.232 3.535 50 30 HHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C\c1c[nH]c2ccccc12 ZINC000032046741 527135198 /nfs/dbraw/zinc/13/51/98/527135198.db2.gz HLTXSGGNGZKFIU-BKUYFWCQSA-N 0 0 415.474 3.991 50 30 HHEARN O=[S@]1OC[C@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000257373214 527425734 /nfs/dbraw/zinc/42/57/34/527425734.db2.gz RDYMFSUJUZBWLH-KUGKFLLMSA-N 0 0 406.929 3.690 50 30 HHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccc(F)cc1 ZINC000032972300 527628920 /nfs/dbraw/zinc/62/89/20/527628920.db2.gz CDAODPYQMJSESN-UHFFFAOYSA-N 0 0 422.508 3.640 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(O)c(OC)c(OC)c1 ZINC000000627104 557023341 /nfs/dbraw/zinc/02/33/41/557023341.db2.gz CFVJECNPTPKARE-LJQANCHMSA-N 0 0 415.486 3.577 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(Cl)cc1 ZINC000000721210 557070536 /nfs/dbraw/zinc/07/05/36/557070536.db2.gz HIMZXLAHVUSIII-HNNXBMFYSA-N 0 0 407.651 3.987 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000000797807 557083643 /nfs/dbraw/zinc/08/36/43/557083643.db2.gz SZTVHLWNMURXND-KRWDZBQOSA-N 0 0 411.841 3.796 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC)c1OC ZINC000000921932 557119538 /nfs/dbraw/zinc/11/95/38/557119538.db2.gz BIDQHUGMMJUTAS-IBGZPJMESA-N 0 0 405.450 3.835 50 30 HHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC)c1OC ZINC000000921935 557119610 /nfs/dbraw/zinc/11/96/10/557119610.db2.gz BIDQHUGMMJUTAS-LJQANCHMSA-N 0 0 405.450 3.835 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000002058519 557303491 /nfs/dbraw/zinc/30/34/91/557303491.db2.gz MYGJTHTZZLMFRU-LJQANCHMSA-N 0 0 401.846 3.766 50 30 HHEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002251918 557331299 /nfs/dbraw/zinc/33/12/99/557331299.db2.gz KVHBAGASCUNSPQ-JFLMPSFJSA-N 0 0 424.464 3.614 50 30 HHEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1C ZINC000002542575 557355491 /nfs/dbraw/zinc/35/54/91/557355491.db2.gz STKMXJTUIORVBE-SRZZPIQSSA-N 0 0 420.332 3.795 50 30 HHEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)ccc2O1 ZINC000002705099 557369272 /nfs/dbraw/zinc/36/92/72/557369272.db2.gz PLEJOFOVDWGRHB-SPLOXXLWSA-N 0 0 416.433 3.777 50 30 HHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 ZINC000002775720 557385287 /nfs/dbraw/zinc/38/52/87/557385287.db2.gz LKHKXNKARBLAEW-FQEVSTJZSA-N 0 0 401.528 3.956 50 30 HHEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1 ZINC000002871681 557415164 /nfs/dbraw/zinc/41/51/64/557415164.db2.gz YAJUVUWSLQDWEM-OAQYLSRUSA-N 0 0 416.399 3.623 50 30 HHEARN CCCCC(C(=O)OCC)(C(=O)OCC)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000003624945 557495007 /nfs/dbraw/zinc/49/50/07/557495007.db2.gz OIQGWTIQTNUBOM-UHFFFAOYSA-N 0 0 406.862 3.861 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004060938 557508359 /nfs/dbraw/zinc/50/83/59/557508359.db2.gz SVZXGNUAPYDUBS-NRFANRHFSA-N 0 0 413.514 3.879 50 30 HHEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1 ZINC000004114980 557515373 /nfs/dbraw/zinc/51/53/73/557515373.db2.gz YTMUEDRHVNYOJV-WQFQCULDSA-N 0 0 419.477 3.767 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000004312175 557539324 /nfs/dbraw/zinc/53/93/24/557539324.db2.gz NEEBPSMKJOHBIB-HKUYNNGSSA-N 0 0 413.857 3.803 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000004312626 557539550 /nfs/dbraw/zinc/53/95/50/557539550.db2.gz XAENKYRFLRGFBO-OAQYLSRUSA-N 0 0 400.434 3.869 50 30 HHEARN CCSc1nc2n(n1)[C@H](c1ccc(O)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000004436361 557555356 /nfs/dbraw/zinc/55/53/56/557555356.db2.gz VRLTVXOZZQCPHM-QGZVFWFLSA-N 0 0 400.504 3.762 50 30 HHEARN CNc1ccc(Br)cc(C(=O)/C=C/c2cc(OC)ccc2OC)c1=O ZINC000004667387 557578897 /nfs/dbraw/zinc/57/88/97/557578897.db2.gz LMDHMXMMSHLMOX-XBXARRHUSA-N 0 0 404.260 3.764 50 30 HHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)c1 ZINC000004914130 557613228 /nfs/dbraw/zinc/61/32/28/557613228.db2.gz BTYUXGDRFAQNFD-KDOFPFPSSA-N 0 0 407.466 3.717 50 30 HHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O ZINC000004915010 557613621 /nfs/dbraw/zinc/61/36/21/557613621.db2.gz XJHZBVWQPPLCOM-NSHDSACASA-N 0 0 408.292 3.800 50 30 HHEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc(OC)c1OC ZINC000004987431 557621684 /nfs/dbraw/zinc/62/16/84/557621684.db2.gz DEAUDTCDHQTNCH-RDJZCZTQSA-N 0 0 407.466 3.717 50 30 HHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005041352 557628572 /nfs/dbraw/zinc/62/85/72/557628572.db2.gz ZYJBHCMYNMCYED-OAHLLOKOSA-N 0 0 410.455 3.521 50 30 HHEARN CCOC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005061222 557632784 /nfs/dbraw/zinc/63/27/84/557632784.db2.gz SORCGMGOLHXAQI-LBPRGKRZSA-N 0 0 402.266 3.774 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccc(F)cc1 ZINC000005595998 557664242 /nfs/dbraw/zinc/66/42/42/557664242.db2.gz BHXYMFVSOQTFBC-HXUWFJFHSA-N 0 0 405.429 3.691 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 ZINC000006786072 557721023 /nfs/dbraw/zinc/72/10/23/557721023.db2.gz JWXNNXPMPNSMPL-SFHVURJKSA-N 0 0 401.846 3.660 50 30 HHEARN COc1cc(CN=Nc2nnc(C)n2N)ccc1OCc1ccc(Cl)cc1Cl ZINC000008387330 557785407 /nfs/dbraw/zinc/78/54/07/557785407.db2.gz WZPVTQGGWHKPFK-LSFURLLWSA-N 0 0 421.288 3.641 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008739647 557803713 /nfs/dbraw/zinc/80/37/13/557803713.db2.gz PQXNPZRAQXQVDY-FQEVSTJZSA-N 0 0 421.453 3.543 50 30 HHEARN COc1cc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3Cl)S2)ccc1O ZINC000012197073 558350010 /nfs/dbraw/zinc/35/00/10/558350010.db2.gz RJNGPWUQQSVWQZ-MNPVBQOISA-N 0 0 424.309 3.872 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000012385046 558393955 /nfs/dbraw/zinc/39/39/55/558393955.db2.gz STQPJPZIRQQOBU-OPURJYLOSA-N 0 0 407.426 3.826 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)c1C#N ZINC000010711633 558425647 /nfs/dbraw/zinc/42/56/47/558425647.db2.gz DHLBIMXIHLKXHT-ZDUSSCGKSA-N 0 0 407.495 3.687 50 30 HHEARN O=C(Nc1ccccc1)C(=NNc1ccc2c(c1)OCCO2)C(=O)c1ccccc1 ZINC000012625288 558440103 /nfs/dbraw/zinc/44/01/03/558440103.db2.gz QZJUULHPINVYJH-QLYXXIJNSA-N 0 0 401.422 3.747 50 30 HHEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 ZINC000004368887 558462317 /nfs/dbraw/zinc/46/23/17/558462317.db2.gz RUTTYFHULWVWIJ-VXPUYCOJSA-N 0 0 404.466 3.647 50 30 HHEARN Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCCC[C@H]2C)C1=O ZINC000004404078 558500609 /nfs/dbraw/zinc/50/06/09/558500609.db2.gz WORKZFNDGSGHDP-PVCXERSVSA-N 0 0 421.570 3.864 50 30 HHEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)o1 ZINC000013131065 558520128 /nfs/dbraw/zinc/52/01/28/558520128.db2.gz LCROQSJMLFHUPT-QAPCUYQASA-N 0 0 401.846 3.999 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)c1 ZINC000013423925 558532128 /nfs/dbraw/zinc/53/21/28/558532128.db2.gz QGPVBOLNRLRVIC-GLEDVZQVSA-N 0 0 413.499 3.684 50 30 HHEARN O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-] ZINC000013477832 558534171 /nfs/dbraw/zinc/53/41/71/558534171.db2.gz WCEWQELAVHZBPJ-AWEZNQCLSA-N 0 0 406.261 3.819 50 30 HHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1 ZINC000013482293 558534255 /nfs/dbraw/zinc/53/42/55/558534255.db2.gz TVSVFLFXWQDJOI-VQUVXCFPSA-N 0 0 405.498 3.984 50 30 HHEARN N#CCCN(Cc1ccco1)C(=O)COC(=O)c1cccnc1Oc1ccccc1 ZINC000014641095 558662670 /nfs/dbraw/zinc/66/26/70/558662670.db2.gz PNPQYDQYNKEVHR-UHFFFAOYSA-N 0 0 405.410 3.566 50 30 HHEARN COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000004551314 558704032 /nfs/dbraw/zinc/70/40/32/558704032.db2.gz HRTJIGDCSORBRU-BHGWPJFGSA-N 0 0 400.866 3.897 50 30 HHEARN CCCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)[nH]1 ZINC000011034168 558704320 /nfs/dbraw/zinc/70/43/20/558704320.db2.gz XMVZSEJUEZSRJX-UHFFFAOYSA-N 0 0 424.530 3.776 50 30 HHEARN COc1cc(/C=C/C(=O)N[C@H](C)c2cccc(-n3ccnc3)c2)ccc1OCC#N ZINC000072303273 558756047 /nfs/dbraw/zinc/75/60/47/558756047.db2.gz QEDYRJOUMJQHDM-UGAXZCSASA-N 0 0 402.454 3.674 50 30 HHEARN Cc1ccc(NC(=S)[C@H](C#N)c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)cc1 ZINC000015979955 558765174 /nfs/dbraw/zinc/76/51/74/558765174.db2.gz IZCWMYDWUOLLFD-GOSISDBHSA-N 0 0 415.526 3.753 50 30 HHEARN CCSc1nnc2c(n1)O[C@@H](c1ccccc1C#N)N(C(C)=O)c1ccccc1-2 ZINC000032997277 558808467 /nfs/dbraw/zinc/80/84/67/558808467.db2.gz DCHCEESGQLLCOG-FQEVSTJZSA-N 0 0 403.467 3.966 50 30 HHEARN O=S(=O)(N/N=C(\c1ccccc1)c1ccccn1)c1ccc(Br)cc1 ZINC000017090502 558819129 /nfs/dbraw/zinc/81/91/29/558819129.db2.gz DCOGJBCSILHFRA-DYTRJAOYSA-N 0 0 416.300 3.575 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 ZINC000017161290 558824405 /nfs/dbraw/zinc/82/44/05/558824405.db2.gz LRRVOKNHDPQFDH-NRFANRHFSA-N 0 0 424.497 3.650 50 30 biogenic HHEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cc2cc(Cl)ccc2[nH]1 ZINC000033023782 558840566 /nfs/dbraw/zinc/84/05/66/558840566.db2.gz LGVVZURQDRHYHF-UHFFFAOYSA-N 0 0 418.888 3.823 50 30 HHEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O ZINC000097954236 558865558 /nfs/dbraw/zinc/86/55/58/558865558.db2.gz IRPDYEVQQWUKNS-SFHVURJKSA-N 0 0 423.561 3.963 50 30 HHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC[C@@H](c2nc3cc(C)ccc3[nH]2)C1 ZINC000058198349 558911183 /nfs/dbraw/zinc/91/11/83/558911183.db2.gz UILZJHWLNSUQCH-LJQANCHMSA-N 0 0 418.545 3.937 50 30 HHEARN COc1ccc(OC)c([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)c1 ZINC000004716075 558915471 /nfs/dbraw/zinc/91/54/71/558915471.db2.gz QVJZZKRWRCZHLX-KRWDZBQOSA-N 0 0 400.504 3.675 50 30 HHEARN Oc1ccc(Br)cc1CN=Nc1ccc2nnc(-c3ccccc3)n2n1 ZINC000004628991 558931549 /nfs/dbraw/zinc/93/15/49/558931549.db2.gz SCTLSHVNDJDOKQ-RGVLZGJSSA-N 0 0 409.247 3.705 50 30 HHEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 ZINC000097949785 558984048 /nfs/dbraw/zinc/98/40/48/558984048.db2.gz GMWWFIISOVGZOC-UHFFFAOYSA-N 0 0 400.548 3.843 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1 ZINC000004728100 558984839 /nfs/dbraw/zinc/98/48/39/558984839.db2.gz QOWQRCIKNWOAEA-SOZUMNATSA-N 0 0 401.509 3.603 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1 ZINC000004728096 558985108 /nfs/dbraw/zinc/98/51/08/558985108.db2.gz KKUUBILUKHOVEW-FGSXEWAUSA-N 0 0 407.441 3.619 50 30 HHEARN CCCCCCCCS(=O)(=O)N/N=C/c1cccc(I)c1 ZINC000097960181 558992819 /nfs/dbraw/zinc/99/28/19/558992819.db2.gz BTXWCWPWZMHJAF-GHRIWEEISA-N 0 0 422.332 3.905 50 30 HHEARN CCOc1cc(CO)cc(I)c1OCc1ccccc1C#N ZINC000004739245 559009673 /nfs/dbraw/zinc/00/96/73/559009673.db2.gz SNGBHJJXDLIDEN-UHFFFAOYSA-N 0 0 409.223 3.633 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000095393469 559080890 /nfs/dbraw/zinc/08/08/90/559080890.db2.gz OPIUQFIMTHKVSE-OAQYLSRUSA-N 0 0 401.466 3.860 50 30 HHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2 ZINC000096737101 559112189 /nfs/dbraw/zinc/11/21/89/559112189.db2.gz PUJSMRIPTSOWRE-QKDOTCOFSA-N 0 0 417.874 3.659 50 30 HHEARN O=[S@]1OC[C@H]2[C@@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl ZINC000103600794 559156480 /nfs/dbraw/zinc/15/64/80/559156480.db2.gz RDYMFSUJUZBWLH-HBJABFJCSA-N 0 0 406.929 3.690 50 30 HHEARN COc1cccc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000004872222 559194516 /nfs/dbraw/zinc/19/45/16/559194516.db2.gz AAADYFOPSANXTQ-CQSZACIVSA-N 0 0 413.499 3.650 50 30 HHEARN O=C1CCCC2=Nc3ncnn3[C@H](c3cc(Br)ccc3OC(F)F)C12 ZINC000004879248 559196057 /nfs/dbraw/zinc/19/60/57/559196057.db2.gz BBRVQXIIPCNVDF-CQSZACIVSA-N 0 0 411.206 3.664 50 30 HHEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(Cl)cc3)S2)cc1 ZINC000100361337 559197607 /nfs/dbraw/zinc/19/76/07/559197607.db2.gz HLDOHMYNYHGXEW-QKDOTCOFSA-N 0 0 403.891 3.939 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000004943718 559214369 /nfs/dbraw/zinc/21/43/69/559214369.db2.gz FYMOQAGUBRMXRM-UHFFFAOYSA-N 0 0 423.469 3.899 50 30 HHEARN Cc1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 ZINC000004953141 559215997 /nfs/dbraw/zinc/21/59/97/559215997.db2.gz FQTPXKDKHLMHCB-UDWIEESQSA-N 0 0 400.529 3.815 50 30 HHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)c1 ZINC000004996605 559226038 /nfs/dbraw/zinc/22/60/38/559226038.db2.gz DZMKYARLJDECHZ-MLSMKVKPSA-N 0 0 413.499 3.684 50 30 HHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005013186 559228160 /nfs/dbraw/zinc/22/81/60/559228160.db2.gz MQUWHMDIQWYUCW-LJQANCHMSA-N 0 0 410.426 3.982 50 30 HHEARN C=C(C)Cn1c(SCC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCC3 ZINC000005017259 559228599 /nfs/dbraw/zinc/22/85/99/559228599.db2.gz LONAPACPQCIMMS-UHFFFAOYSA-N 0 0 403.573 3.674 50 30 HHEARN CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000005069737 559240579 /nfs/dbraw/zinc/24/05/79/559240579.db2.gz CCIDEZDQNZCDIP-JFIYKMOQSA-N 0 0 410.518 3.830 50 30 HHEARN CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1cccc(C#N)c1 ZINC000005125640 559248260 /nfs/dbraw/zinc/24/82/60/559248260.db2.gz BYRVMQXBPLNKFZ-NMWGTECJSA-N 0 0 410.227 3.576 50 30 HHEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc1OC ZINC000005145758 559252462 /nfs/dbraw/zinc/25/24/62/559252462.db2.gz XSIBRLDRJXJYLK-NHDPSOOVSA-N 0 0 403.390 3.934 50 30 HHEARN COc1cc(OC)c(C2=CCN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)c(OC)c1 ZINC000011918453 559268083 /nfs/dbraw/zinc/26/80/83/559268083.db2.gz WKGNILDNGFWJEJ-MRXNPFEDSA-N 0 0 422.481 3.667 50 30 HHEARN COc1cccc([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3ncnn32)c1OC ZINC000005203410 560538344 /nfs/dbraw/zinc/53/83/44/560538344.db2.gz UQWXAIIGKYETIF-BTYIYWSLSA-N 0 0 402.454 3.711 50 30 HHEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1 ZINC000005241635 560549517 /nfs/dbraw/zinc/54/95/17/560549517.db2.gz CQLOXAKHFMNZFR-SKOAFDGASA-N 0 0 412.964 3.522 50 30 HHEARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000005244092 560550066 /nfs/dbraw/zinc/55/00/66/560550066.db2.gz JXXXPVWWMXXMKN-UHFFFAOYSA-N 0 0 407.451 3.867 50 30 HHEARN CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)CC1 ZINC000005252531 560551672 /nfs/dbraw/zinc/55/16/72/560551672.db2.gz MOHJTJLAIOMUDA-QGZVFWFLSA-N 0 0 412.540 3.966 50 30 HHEARN Cc1sc2nc(CS[C@@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c2c1C ZINC000005255025 560552243 /nfs/dbraw/zinc/55/22/43/560552243.db2.gz DCFMEQZSOUIARV-ZDUSSCGKSA-N 0 0 404.561 3.566 50 30 HHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccccc2Cl)c1=O ZINC000005269859 560560348 /nfs/dbraw/zinc/56/03/48/560560348.db2.gz GCAMHRORCCMITD-UHFFFAOYSA-N 0 0 408.801 3.582 50 30 HHEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000005298044 560562419 /nfs/dbraw/zinc/56/24/19/560562419.db2.gz KJIUIWMPLJPAED-YPAWHYETSA-N 0 0 413.408 3.748 50 30 HHEARN Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000005312694 560564280 /nfs/dbraw/zinc/56/42/80/560564280.db2.gz JSEORDMTPGFVDN-INIZCTEOSA-N 0 0 419.437 3.926 50 30 HHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@H]1c1ccco1 ZINC000005345118 560569655 /nfs/dbraw/zinc/56/96/55/560569655.db2.gz PGHDKBPINCWGCE-IBGZPJMESA-N 0 0 415.453 3.838 50 30 HHEARN CSc1nc(NCCOC(=O)c2ccncc2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000005607442 560629977 /nfs/dbraw/zinc/62/99/77/560629977.db2.gz SJWDOEUUBCQGMP-UHFFFAOYSA-N 0 0 405.483 3.710 50 30 HHEARN O=C1COC(=O)C1=C(Nc1ccccc1)SCc1cc2c(cc1Cl)OCO2 ZINC000100849295 560759949 /nfs/dbraw/zinc/75/99/49/560759949.db2.gz WPMHJHXKLSZYRZ-ZCXUNETKSA-N 0 0 403.843 3.752 50 30 HHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000010524133 560769873 /nfs/dbraw/zinc/76/98/73/560769873.db2.gz NUAAZKHDQAPVCZ-DHZHZOJOSA-N 0 0 408.479 3.868 50 30 HHEARN CC(C)[C@](C)(C#N)NC(=O)COc1ccc(Br)cc1Br ZINC000011035550 560771178 /nfs/dbraw/zinc/77/11/78/560771178.db2.gz BKBFTVILJWCVJH-AWEZNQCLSA-N 0 0 404.102 3.645 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000018120624 560777688 /nfs/dbraw/zinc/77/76/88/560777688.db2.gz BZGVEQBFFIMWEE-IBGZPJMESA-N 0 0 404.378 3.966 50 30 HHEARN CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000018125236 560778958 /nfs/dbraw/zinc/77/89/58/560778958.db2.gz BIMUHXBKVWHZMO-BEGRVCHPSA-N 0 0 421.500 3.979 50 30 HHEARN COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000018197201 560782753 /nfs/dbraw/zinc/78/27/53/560782753.db2.gz UQUFGPAMDVYNNW-NRFANRHFSA-N 0 0 411.454 3.991 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000018203394 560783966 /nfs/dbraw/zinc/78/39/66/560783966.db2.gz RRVLTZAFAAMDRA-QUCCMNQESA-N 0 0 411.429 3.592 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102374143 560810654 /nfs/dbraw/zinc/81/06/54/560810654.db2.gz SDRHMAAPPPWJSP-HOGKFDNTSA-N 0 0 422.525 3.766 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1 ZINC000102523599 560816050 /nfs/dbraw/zinc/81/60/50/560816050.db2.gz SECHBYVDDGOTOA-JBCNATCCSA-N 0 0 400.434 3.712 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000102603635 560817871 /nfs/dbraw/zinc/81/78/71/560817871.db2.gz RYOPTZALMQUEPU-LFVOPCPISA-N 0 0 422.368 3.949 50 30 HHEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1 ZINC000102694877 560820081 /nfs/dbraw/zinc/82/00/81/560820081.db2.gz YQFZAIUPLRFKOM-VFAFWLKOSA-N 0 0 412.964 3.522 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1 ZINC000102713752 560823111 /nfs/dbraw/zinc/82/31/11/560823111.db2.gz QSYLREMGTMFJBN-WOOAAIBNSA-N 0 0 401.422 3.502 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1 ZINC000102716081 560823290 /nfs/dbraw/zinc/82/32/90/560823290.db2.gz MTQMDWUGMWQVTM-GHNGSUTGSA-N 0 0 401.484 3.523 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)s1 ZINC000102751723 560825600 /nfs/dbraw/zinc/82/56/00/560825600.db2.gz LBISLHFKKGSOTB-SELCWUDQSA-N 0 0 423.469 3.916 50 30 HHEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102805541 560827087 /nfs/dbraw/zinc/82/70/87/560827087.db2.gz BAZKEVHFXZMCLD-NHFXJNLRSA-N 0 0 404.422 3.926 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 ZINC000102880103 560833674 /nfs/dbraw/zinc/83/36/74/560833674.db2.gz ZPOQONFBLSKBRG-SELCWUDQSA-N 0 0 401.846 3.504 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000102926201 560834358 /nfs/dbraw/zinc/83/43/58/560834358.db2.gz WOXCYOFWPJLTAN-GHNGSUTGSA-N 0 0 403.837 3.937 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c1 ZINC000102929133 560834689 /nfs/dbraw/zinc/83/46/89/560834689.db2.gz KSTKHVXDRDOYOJ-JBCNATCCSA-N 0 0 418.424 3.851 50 30 HHEARN CCOC(=O)c1sc(NC=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C ZINC000102915188 560835296 /nfs/dbraw/zinc/83/52/96/560835296.db2.gz SYZBOWLDWPOUTG-UHFFFAOYSA-N 0 0 407.488 3.664 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000104009389 560847593 /nfs/dbraw/zinc/84/75/93/560847593.db2.gz MPGILHYQGFZYOS-JBCNATCCSA-N 0 0 424.497 3.635 50 30 HHEARN C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1 ZINC000012416235 560884587 /nfs/dbraw/zinc/88/45/87/560884587.db2.gz HJECZIZLOJKVJV-LMMKCTJWSA-N 0 0 416.481 3.594 50 30 HHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000012111607 560889362 /nfs/dbraw/zinc/88/93/62/560889362.db2.gz KYKXUPGNGRQCBI-FQEVSTJZSA-N 0 0 421.449 3.858 50 30 HHEARN C=CCC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)CC(C)C ZINC000106601779 560892791 /nfs/dbraw/zinc/89/27/91/560892791.db2.gz QXBWSIXUXTWQJK-HOTGVXAUSA-N 0 0 403.592 3.895 50 30 HHEARN CCOc1ccccc1NC(=NCc1ccncc1)NC(=O)c1ccc(F)c(F)c1 ZINC000045939826 568421668 /nfs/dbraw/zinc/42/16/68/568421668.db2.gz CVPJMLNJVFFUDU-UHFFFAOYSA-N 0 0 410.424 3.966 50 30 HHEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccncc2)Nc2cccc(C)c2)c1 ZINC000045940647 568421992 /nfs/dbraw/zinc/42/19/92/568421992.db2.gz CRFBPECRQDBQKR-UHFFFAOYSA-N 0 0 404.470 3.805 50 30 HHEARN CCc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1 ZINC000046126106 568428602 /nfs/dbraw/zinc/42/86/02/568428602.db2.gz YIECVTMUNKQCRK-UHFFFAOYSA-N 0 0 402.454 3.771 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccccc2OC)cc1 ZINC000046126096 568428604 /nfs/dbraw/zinc/42/86/04/568428604.db2.gz IBSVXQNBBWRJJF-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)cc2)NCc2cccnc2)cc1 ZINC000046127596 568428925 /nfs/dbraw/zinc/42/89/25/568428925.db2.gz AJYGEHCUZKZACH-UHFFFAOYSA-N 0 0 416.481 3.965 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@H]2CCCO2)c1 ZINC000046131217 568429399 /nfs/dbraw/zinc/42/93/99/568429399.db2.gz INTWZFFQZFFCMR-GOSISDBHSA-N 0 0 415.877 3.504 50 30 HHEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@@H]2CCCO2)c1 ZINC000046131213 568429425 /nfs/dbraw/zinc/42/94/25/568429425.db2.gz INTWZFFQZFFCMR-SFHVURJKSA-N 0 0 415.877 3.504 50 30 HHEARN CC(C)(C)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2)cc1 ZINC000046133493 568429504 /nfs/dbraw/zinc/42/95/04/568429504.db2.gz LUMGXVJWCBJESS-UHFFFAOYSA-N 0 0 408.546 3.514 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@H]2CCCO2)cc1 ZINC000046133415 568429539 /nfs/dbraw/zinc/42/95/39/568429539.db2.gz BCAKMRCJEDHWTK-OAQYLSRUSA-N 0 0 422.529 3.893 50 30 HHEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCCCC(=O)c2ccccc2)CC1 ZINC000048250567 568434144 /nfs/dbraw/zinc/43/41/44/568434144.db2.gz SMUMBPZDFXOGHA-UHFFFAOYSA-N 0 0 406.486 3.516 50 30 HHEARN CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000048303020 568437948 /nfs/dbraw/zinc/43/79/48/568437948.db2.gz YLKNPDMLSZZDMU-UHFFFAOYSA-N 0 0 413.403 3.833 50 30 HHEARN CCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)C(F)(F)F)cc1 ZINC000006052929 568455017 /nfs/dbraw/zinc/45/50/17/568455017.db2.gz OUJKMSLASODJSF-UHFFFAOYSA-N 0 0 400.378 3.625 50 30 HHEARN COc1cc([C@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)cc(OC)c1OC ZINC000020150234 568590507 /nfs/dbraw/zinc/59/05/07/568590507.db2.gz PNTVRRBWIBANLT-LLVKDONJSA-N 0 0 424.482 3.559 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1-c1cccs1 ZINC000020406631 568604587 /nfs/dbraw/zinc/60/45/87/568604587.db2.gz XTLVINONLRCJCA-UHFFFAOYSA-N 0 0 420.475 3.839 50 30 HHEARN CCOc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)c1C#N ZINC000095444463 568611489 /nfs/dbraw/zinc/61/14/89/568611489.db2.gz OOHMWGLFEVHIMB-UHFFFAOYSA-N 0 0 421.544 3.610 50 30 HHEARN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[N@@H+]1C1CCOCC1 ZINC000095455055 568616751 /nfs/dbraw/zinc/61/67/51/568616751.db2.gz HODQNDRFEFDZNR-SFHVURJKSA-N 0 0 408.564 3.581 50 30 HHEARN C=CCc1ccc(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1 ZINC000015095969 568755586 /nfs/dbraw/zinc/75/55/86/568755586.db2.gz MXOYVEAWRXEJEI-KRWDZBQOSA-N 0 0 406.486 3.603 50 30 HHEARN N#Cc1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000021867428 568755848 /nfs/dbraw/zinc/75/58/48/568755848.db2.gz PDJUHQSUDYLSRB-UHFFFAOYSA-N 0 0 417.534 3.654 50 30 HHEARN N#CCCn1c2ccccc2nc1CCS(=O)(=O)c1ccc(Br)cc1 ZINC000096581378 568762452 /nfs/dbraw/zinc/76/24/52/568762452.db2.gz PDILHKNYJITRTM-UHFFFAOYSA-N 0 0 418.316 3.729 50 30 HHEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1O ZINC000096901048 568765041 /nfs/dbraw/zinc/76/50/41/568765041.db2.gz NWVUVOGEDPCEBQ-LJQANCHMSA-N 0 0 403.438 3.857 50 30 HHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC)cc1 ZINC000002484768 568775018 /nfs/dbraw/zinc/77/50/18/568775018.db2.gz DHKCZAPRZCAGJD-LJQANCHMSA-N 0 0 400.500 3.855 50 30 HHEARN C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O ZINC000002627422 568789627 /nfs/dbraw/zinc/78/96/27/568789627.db2.gz KAZQCXLQRVTLEL-UHFFFAOYSA-N 0 0 403.529 3.912 50 30 HHEARN Cc1cc(C)c(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)n1 ZINC000215747080 568797418 /nfs/dbraw/zinc/79/74/18/568797418.db2.gz QNCUUDDFRWKQNQ-UHFFFAOYSA-N 0 0 424.526 3.902 50 30 HHEARN CCn1cc([C@H]2C(C(=O)c3ccc(C)s3)C(C(F)(F)F)=Nc3ncnn32)cn1 ZINC000002732350 568804927 /nfs/dbraw/zinc/80/49/27/568804927.db2.gz TXNIVZXGDPEKAM-ZDUSSCGKSA-N 0 0 408.409 3.579 50 30 HHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000005860847 568826282 /nfs/dbraw/zinc/82/62/82/568826282.db2.gz HDGBDYTWGZXONF-OAHLLOKOSA-N 0 0 412.471 3.743 50 30 HHEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057411464 568832899 /nfs/dbraw/zinc/83/28/99/568832899.db2.gz KCCTUNZXRKCGHP-OAHLLOKOSA-N 0 0 402.420 3.726 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C ZINC000005991830 568834592 /nfs/dbraw/zinc/83/45/92/568834592.db2.gz CCMYPXYQUAJIHK-UHFFFAOYSA-N 0 0 409.438 3.511 50 30 HHEARN C=CCn1c(SCC(=O)NC2CC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000003277629 568871114 /nfs/dbraw/zinc/87/11/14/568871114.db2.gz SMKMEVTYBXZKGC-UHFFFAOYSA-N 0 0 411.552 3.990 50 30 HHEARN CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000057999379 568873546 /nfs/dbraw/zinc/87/35/46/568873546.db2.gz NOBKCJMWWDRNIK-OLRQPGBRSA-N 0 0 401.463 3.815 50 30 HHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000004035866 568879592 /nfs/dbraw/zinc/87/95/92/568879592.db2.gz DOEVIDRSAFGRKU-FQEVSTJZSA-N 0 0 420.494 3.958 50 30 HHEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCC3 ZINC000003319868 568880071 /nfs/dbraw/zinc/88/00/71/568880071.db2.gz ZOTPDWJDJLDRFF-ZFWWWQNUSA-N 0 0 417.600 3.920 50 30 HHEARN COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000003360925 568888196 /nfs/dbraw/zinc/88/81/96/568888196.db2.gz AVMYYLRGBAKZGJ-AWEZNQCLSA-N 0 0 412.511 3.868 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1 ZINC000003386226 568893281 /nfs/dbraw/zinc/89/32/81/568893281.db2.gz FUPADYJROSJXJB-JLTOFOAXSA-N 0 0 401.511 3.805 50 30 HHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C(F)(F)F)n3C)sc2C1 ZINC000003393051 568894747 /nfs/dbraw/zinc/89/47/47/568894747.db2.gz VKTJUOSESSTLNM-QMMMGPOBSA-N 0 0 415.466 3.623 50 30 HHEARN CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1OC ZINC000003410818 568898089 /nfs/dbraw/zinc/89/80/89/568898089.db2.gz CGNPFSOSSLIWMJ-HNNXBMFYSA-N 0 0 413.547 3.797 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2)ccc1C ZINC000046130572 568930948 /nfs/dbraw/zinc/93/09/48/568930948.db2.gz DZZANEMVMWZTAT-HXUWFJFHSA-N 0 0 408.502 3.639 50 30 HHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N2C1=S ZINC000004023321 568933748 /nfs/dbraw/zinc/93/37/48/568933748.db2.gz OKLQMOXZQSSISL-LAUBAEHRSA-N 0 0 417.490 3.526 50 30 biogenic HHEARN Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000015566088 568949590 /nfs/dbraw/zinc/94/95/90/568949590.db2.gz WHIRESHCUBNTFI-UHFFFAOYSA-N 0 0 424.570 3.871 50 30 HHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O ZINC000004472249 568963744 /nfs/dbraw/zinc/96/37/44/568963744.db2.gz VWSCXPGPPYAYLM-LDADJPATSA-N 0 0 410.426 3.513 50 30 HHEARN C=CCNc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-] ZINC000004688211 568964107 /nfs/dbraw/zinc/96/41/07/568964107.db2.gz YULDXYHAXIEEOT-UHFFFAOYSA-N 0 0 400.866 3.809 50 30 HHEARN C=CCSc1nnc(NC(=O)CSc2nc3cc(OCC)ccc3[nH]2)s1 ZINC000004912723 568964562 /nfs/dbraw/zinc/96/45/62/568964562.db2.gz COGAHEKITLYKIY-UHFFFAOYSA-N 0 0 407.546 3.822 50 30 HHEARN CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C ZINC000006046297 568981096 /nfs/dbraw/zinc/98/10/96/568981096.db2.gz ZLRGTQQVIXOWNW-UHFFFAOYSA-N 0 0 401.488 3.680 50 30 HHEARN C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2CCOC)c1C ZINC000008232167 568984523 /nfs/dbraw/zinc/98/45/23/568984523.db2.gz MYHWMXUQQFEXGK-UHFFFAOYSA-N 0 0 411.531 3.566 50 30 HHEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000001462347 568988828 /nfs/dbraw/zinc/98/88/28/568988828.db2.gz OOZNIJAHMWMJAP-FQEVSTJZSA-N 0 0 405.450 3.730 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)cc4)cs3)cc2C1=O ZINC000012805931 568996298 /nfs/dbraw/zinc/99/62/98/568996298.db2.gz IQKOTABKSQDODT-UHFFFAOYSA-N 0 0 419.462 3.853 50 30 HHEARN CCCCN1C(=O)C[C@H](C(=O)OCc2ccc(C#N)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000006082933 568996475 /nfs/dbraw/zinc/99/64/75/568996475.db2.gz SCGQUQFRKGJBAK-GMAHTHKFSA-N 0 0 406.482 4.000 50 30 HHEARN C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc(OCC)cc3)cc2C1=O ZINC000012980927 568997449 /nfs/dbraw/zinc/99/74/49/568997449.db2.gz SIYMXQQKWOWCJY-NRFANRHFSA-N 0 0 404.466 3.845 50 30 HHEARN C=CCN(Cc1cccs1)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O ZINC000014242777 569002400 /nfs/dbraw/zinc/00/24/00/569002400.db2.gz IKULBPVSOKXVBZ-UHFFFAOYSA-N 0 0 408.310 3.980 50 30 HHEARN C=CCOc1ccc(C(=O)N2CCN(Cc3cccc4cccnc43)CC2)cc1OC ZINC000014900662 569003797 /nfs/dbraw/zinc/00/37/97/569003797.db2.gz GNALESGJLSLZAZ-UHFFFAOYSA-N 0 0 417.509 3.766 50 30 HHEARN C=CCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000015063361 569004363 /nfs/dbraw/zinc/00/43/63/569004363.db2.gz OFMRPQNMPDZGTE-INIZCTEOSA-N 0 0 414.449 3.844 50 30 HHEARN C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccc(OC)cc1 ZINC000016865090 569005494 /nfs/dbraw/zinc/00/54/94/569005494.db2.gz MMQNXZYOGBGSCF-OAHLLOKOSA-N 0 0 424.526 3.734 50 30 HHEARN C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CCCC3 ZINC000000907763 569006162 /nfs/dbraw/zinc/00/61/62/569006162.db2.gz GMJBERODQCGRDI-UHFFFAOYSA-N 0 0 403.573 3.627 50 30 HHEARN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC=C)C2=O)cc1OC ZINC000002126642 569006966 /nfs/dbraw/zinc/00/69/66/569006966.db2.gz WBTQHYOQWKJSLE-OQLLNIDSSA-N 0 0 408.273 3.692 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1 ZINC000002430704 569007445 /nfs/dbraw/zinc/00/74/45/569007445.db2.gz HFVUWYFQUPQIPY-UHFFFAOYSA-N 0 0 412.446 3.730 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1 ZINC000012825545 569009286 /nfs/dbraw/zinc/00/92/86/569009286.db2.gz OQQDLFQOXKLNRX-UHFFFAOYSA-N 0 0 419.934 3.657 50 30 HHEARN CCCCc1ccc(CC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000012849713 569010377 /nfs/dbraw/zinc/01/03/77/569010377.db2.gz KYFWYGITRYRQNY-UHFFFAOYSA-N 0 0 415.541 3.960 50 30 HHEARN Cc1ccc(S(=O)(=O)N/N=C\[C@H]2CCCC3=CC4(CC[C@@]32C)OCCO4)cc1 ZINC000071786531 569013054 /nfs/dbraw/zinc/01/30/54/569013054.db2.gz UBMJWNVNKPSHAT-DOQGUUOESA-N 0 0 404.532 3.529 50 30 HHEARN COc1ccc(CCC(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1O ZINC000109838358 569027247 /nfs/dbraw/zinc/02/72/47/569027247.db2.gz SLVGYLOGZTYESY-UHFFFAOYSA-N 0 0 406.438 3.628 50 30 HHEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000006720064 569031082 /nfs/dbraw/zinc/03/10/82/569031082.db2.gz QJDPHYDLFBVSDD-FQEVSTJZSA-N 0 0 417.417 3.845 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C ZINC000012972988 569041708 /nfs/dbraw/zinc/04/17/08/569041708.db2.gz RXLXUJCVHJGVSE-UHFFFAOYSA-N 0 0 423.296 3.754 50 30 HHEARN Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1 ZINC000102787772 569050296 /nfs/dbraw/zinc/05/02/96/569050296.db2.gz BWOWAFLORCCDCZ-ZBJSNUHESA-N 0 0 417.556 3.539 50 30 HHEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)Nc1cccc(Cl)c1C ZINC000013016372 569050858 /nfs/dbraw/zinc/05/08/58/569050858.db2.gz QBSFLNPKOHGNLI-QFIPXVFZSA-N 0 0 409.873 3.752 50 30 HHEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000006553759 569065452 /nfs/dbraw/zinc/06/54/52/569065452.db2.gz YQXBUCFOYKTONZ-FPOVZHCZSA-N 0 0 407.466 3.761 50 30 HHEARN CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccs1 ZINC000006582961 569067960 /nfs/dbraw/zinc/06/79/60/569067960.db2.gz WDUCROICKFUJOJ-UHFFFAOYSA-N 0 0 408.512 3.552 50 30 HHEARN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSCc1ccccc1C#N ZINC000016695557 569070485 /nfs/dbraw/zinc/07/04/85/569070485.db2.gz SJZOKDRLFZQPLA-MRXNPFEDSA-N 0 0 412.515 3.509 50 30 HHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1F ZINC000005409129 569071951 /nfs/dbraw/zinc/07/19/51/569071951.db2.gz RFPQXZMWKGNGEC-FQEVSTJZSA-N 0 0 403.413 3.703 50 30 HHEARN C=C(C)COc1ccc2c(C)c(CC(=O)N=c3[nH]c4ccccc4[nH]3)c(=O)oc2c1 ZINC000006665178 569085967 /nfs/dbraw/zinc/08/59/67/569085967.db2.gz QUSIPTRNWIRGLS-UHFFFAOYSA-N 0 0 403.438 3.536 50 30 HHEARN COc1ccc(-c2csc(NC(=O)C3CCN(C(C)=O)CC3)c2C#N)cc1OC ZINC000006731114 569102811 /nfs/dbraw/zinc/10/28/11/569102811.db2.gz MKOUVEBSHASHRX-UHFFFAOYSA-N 0 0 413.499 3.501 50 30 HHEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)C3CCC3)C2=O)c1 ZINC000036166933 569102925 /nfs/dbraw/zinc/10/29/25/569102925.db2.gz DPYAQFPIWLBJSM-QHCPKHFHSA-N 0 0 403.507 3.633 50 30 HHEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167250 569103009 /nfs/dbraw/zinc/10/30/09/569103009.db2.gz YYEWEDUNVHMJRK-HSZRJFAPSA-N 0 0 403.507 3.552 50 30 HHEARN CCCN1C(=O)/C(=N\NC(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21 ZINC000006757594 569113311 /nfs/dbraw/zinc/11/33/11/569113311.db2.gz NJWGJAVTVXYYDD-XLNRJJMWSA-N 0 0 402.907 3.796 50 30 HHEARN C=CCSc1nnc(NC(=O)c2nn(CCCC)c(=O)c3ccccc32)s1 ZINC000006839401 569150287 /nfs/dbraw/zinc/15/02/87/569150287.db2.gz GKCBBGDELJNHPD-UHFFFAOYSA-N 0 0 401.517 3.579 50 30 HHEARN C=CCN(C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O)c1ccccc1 ZINC000006900032 569176105 /nfs/dbraw/zinc/17/61/05/569176105.db2.gz CBFYSKLWLHBCSC-UHFFFAOYSA-N 0 0 400.482 3.980 50 30 HHEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)Nc4cccc(F)c4)o3)c2)cc1 ZINC000065132320 569182720 /nfs/dbraw/zinc/18/27/20/569182720.db2.gz UKTYUSYIAZNHAA-UHFFFAOYSA-N 0 0 420.429 3.664 50 30 HHEARN C[C@H](CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000006930623 569184007 /nfs/dbraw/zinc/18/40/07/569184007.db2.gz LTTBNNLCZSFABX-SNVBAGLBSA-N 0 0 410.398 3.786 50 30 HHEARN CC(C)NC(=O)c1ccc(OCC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000065180267 569190703 /nfs/dbraw/zinc/19/07/03/569190703.db2.gz FHTPQKJPTUXZNU-UHFFFAOYSA-N 0 0 405.498 3.628 50 30 HHEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1 ZINC000036627649 569212161 /nfs/dbraw/zinc/21/21/61/569212161.db2.gz APPNJXPHHDRKAM-UHFFFAOYSA-N 0 0 402.520 3.988 50 30 HHEARN COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000007057108 569214532 /nfs/dbraw/zinc/21/45/32/569214532.db2.gz HGAYEIPOJQXQFK-UHFFFAOYSA-N 0 0 407.451 3.620 50 30 HHEARN C=CCNC(=O)[C@H](C)Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1 ZINC000007207337 569228518 /nfs/dbraw/zinc/22/85/18/569228518.db2.gz GEDVXMDWMDNWJL-HOTGVXAUSA-N 0 0 417.554 3.736 50 30 HHEARN N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2 ZINC000010219067 569253739 /nfs/dbraw/zinc/25/37/39/569253739.db2.gz XABGYLVEQQYPQE-UHFFFAOYSA-N 0 0 408.932 3.954 50 30 HHEARN COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000010219486 569253860 /nfs/dbraw/zinc/25/38/60/569253860.db2.gz UFUYCLXMDBNJPJ-CYBMUJFWSA-N 0 0 418.540 3.556 50 30 HHEARN Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O ZINC000016840884 569263775 /nfs/dbraw/zinc/26/37/75/569263775.db2.gz JPNXDAXVZITBPY-UHFFFAOYSA-N 0 0 415.478 3.531 50 30 HHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000017138608 569275431 /nfs/dbraw/zinc/27/54/31/569275431.db2.gz HNUCEVOYYOJETJ-AZUAARDMSA-N 0 0 411.429 3.592 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000017137799 569275463 /nfs/dbraw/zinc/27/54/63/569275463.db2.gz UMMMGUOOPQRKTC-HKUYNNGSSA-N 0 0 413.857 3.803 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(OC)cc3)S2)c1 ZINC000252592755 569295639 /nfs/dbraw/zinc/29/56/39/569295639.db2.gz BGOUJHKTLDWGDB-GOSISDBHSA-N 0 0 413.499 3.684 50 30 HHEARN CCOc1cccc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)c1O ZINC000252593085 569296092 /nfs/dbraw/zinc/29/60/92/569296092.db2.gz BJCULLSUMCXULB-YOTBKHOGSA-N 0 0 412.467 3.811 50 30 HHEARN COc1ccc(C(=O)Oc2ccc(C=NN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000252604622 569297364 /nfs/dbraw/zinc/29/73/64/569297364.db2.gz GBFKOSDWKSJSAR-UHFFFAOYSA-N 0 0 400.390 3.545 50 30 HHEARN Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc3c(c2)OCO3)c1C ZINC000252617959 569302321 /nfs/dbraw/zinc/30/23/21/569302321.db2.gz LCLKQTIOOLRXEH-UHFFFAOYSA-N 0 0 403.402 3.548 50 30 HHEARN C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)cc1 ZINC000252622757 569307929 /nfs/dbraw/zinc/30/79/29/569307929.db2.gz OBXJIPWPUNIICA-VUARGGTQSA-N 0 0 406.463 3.719 50 30 HHEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(C)cc1 ZINC000252623545 569308328 /nfs/dbraw/zinc/30/83/28/569308328.db2.gz OTQNBGXAMPPCAX-UHFFFAOYSA-N 0 0 424.478 3.535 50 30 HHEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000007778524 569308859 /nfs/dbraw/zinc/30/88/59/569308859.db2.gz CZGZMNMXCOIGJO-UHFFFAOYSA-N 0 0 411.439 3.737 50 30 HHEARN COc1cc(CN=Nc2nnc(C)n2N)ccc1OCc1ccc(Cl)cc1Cl ZINC000252635708 569317168 /nfs/dbraw/zinc/31/71/68/569317168.db2.gz WZPVTQGGWHKPFK-UHFFFAOYSA-N 0 0 421.288 3.641 50 30 HHEARN CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002228615 569317384 /nfs/dbraw/zinc/31/73/84/569317384.db2.gz SZVXXCCZOOQPRN-KRWDZBQOSA-N 0 0 407.495 3.902 50 30 HHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(C(=O)OC)cc3)C(=O)N2C)cc1 ZINC000002236268 569321916 /nfs/dbraw/zinc/32/19/16/569321916.db2.gz QYMKIYTWRIZUMC-DMYTXEOQSA-N 0 0 424.478 3.884 50 30 HHEARN CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=S)[C@H]2c1ccc(Br)cc1 ZINC000002259033 569325016 /nfs/dbraw/zinc/32/50/16/569325016.db2.gz HSNSPYAXXXDITF-ZDUSSCGKSA-N 0 0 407.333 3.663 50 30 HHEARN CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000002304482 569372292 /nfs/dbraw/zinc/37/22/92/569372292.db2.gz PSZLSWIRGPJCIQ-NIPOYBLHSA-N 0 0 400.435 3.978 50 30 HHEARN COCc1cc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)ccc1OC ZINC000002307109 569372543 /nfs/dbraw/zinc/37/25/43/569372543.db2.gz QTKHAXNMDJLHSU-AWQFTUOYSA-N 0 0 417.314 3.769 50 30 HHEARN Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Cl ZINC000000650009 569383956 /nfs/dbraw/zinc/38/39/56/569383956.db2.gz DVMHBTHADIGWQJ-QMMMGPOBSA-N 0 0 407.952 3.567 50 30 HHEARN N#Cc1cccc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)c1 ZINC000027720714 569391689 /nfs/dbraw/zinc/39/16/89/569391689.db2.gz RRHUXIBDRDJSMQ-UHFFFAOYSA-N 0 0 403.369 3.931 50 30 HHEARN C[C@H](Oc1ccccc1)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002420276 569398028 /nfs/dbraw/zinc/39/80/28/569398028.db2.gz XSRJOWHRMQXDBM-BLLLJJGKSA-N 0 0 411.849 3.919 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1 ZINC000007942248 569402016 /nfs/dbraw/zinc/40/20/16/569402016.db2.gz OYALLTXRVWOGNE-UHFFFAOYSA-N 0 0 403.486 3.511 50 30 HHEARN N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000225514538 569405632 /nfs/dbraw/zinc/40/56/32/569405632.db2.gz NLLIVITZHGUKPL-UHFFFAOYSA-N 0 0 400.413 3.710 50 30 HHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NCc3ccco3)s1)CCC2 ZINC000013127936 569409675 /nfs/dbraw/zinc/40/96/75/569409675.db2.gz NIMIIURZKJFRDO-UHFFFAOYSA-N 0 0 417.541 3.896 50 30 HHEARN O=C(NC[C@H](O)COc1ccc(F)c(F)c1)c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000328596326 569415997 /nfs/dbraw/zinc/41/59/97/569415997.db2.gz GPEFVCBSLVFZTB-VIFPVBQESA-N 0 0 421.183 3.924 50 30 HHEARN N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc(O)cc1 ZINC000019802758 569430500 /nfs/dbraw/zinc/43/05/00/569430500.db2.gz IOUTUIDARDHYNW-UHFFFAOYSA-N 0 0 404.426 3.894 50 30 HHEARN Cc1ccccc1N1C(=O)C[C@H](SC(=N)NN=Cc2ccc(Cl)cc2)C1=O ZINC000008575361 571082436 /nfs/dbraw/zinc/08/24/36/571082436.db2.gz INBQTTGXTNTEKQ-INIZCTEOSA-N 0 0 400.891 3.572 50 30 HHEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)o1 ZINC000008844474 571124901 /nfs/dbraw/zinc/12/49/01/571124901.db2.gz WIIQULSFJVRJOY-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)c1 ZINC000008844463 571124958 /nfs/dbraw/zinc/12/49/58/571124958.db2.gz AGMNQDSKNVVXDN-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c1C ZINC000008861732 571128680 /nfs/dbraw/zinc/12/86/80/571128680.db2.gz QHUOJZWFQMIESE-FQEVSTJZSA-N 0 0 424.526 3.907 50 30 HHEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc4ccccc4c3)CC2)cc1 ZINC000008884010 571141140 /nfs/dbraw/zinc/14/11/40/571141140.db2.gz VYIPQLWZDZLNKA-UHFFFAOYSA-N 0 0 420.490 3.718 50 30 HHEARN CN(C)c1ccc(CN=Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1 ZINC000008926192 571160299 /nfs/dbraw/zinc/16/02/99/571160299.db2.gz ZJYRPUMPKYZLIS-SRZZPIQSSA-N 0 0 424.306 3.791 50 30 HHEARN N#Cc1ccc(CN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC(F)(F)F)cc1 ZINC000040118700 571175112 /nfs/dbraw/zinc/17/51/12/571175112.db2.gz HRKPJENJRJLIHO-UHFFFAOYSA-N 0 0 406.339 3.536 50 30 HHEARN C[C@@]1(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)CC(=O)N=C2C=CC=CN21 ZINC000040158007 571204652 /nfs/dbraw/zinc/20/46/52/571204652.db2.gz XKZRAKVJMIUSDU-DEOSSOPVSA-N 0 0 412.449 3.549 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000009089253 571220346 /nfs/dbraw/zinc/22/03/46/571220346.db2.gz OEYASSQXCDSFCD-IBGZPJMESA-N 0 0 404.378 3.966 50 30 HHEARN C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000069416953 571227741 /nfs/dbraw/zinc/22/77/41/571227741.db2.gz CVDRGRQHAGHKLF-WMLDXEAASA-N 0 0 422.554 3.695 50 30 HHEARN C=CCN1c2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc2OCC(C)(C)C1=O ZINC000009171578 571233876 /nfs/dbraw/zinc/23/38/76/571233876.db2.gz WPTXWNMYUMCFGF-UHFFFAOYSA-N 0 0 418.490 3.705 50 30 HHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(OC)c3)C2)cc1 ZINC000009319820 571247939 /nfs/dbraw/zinc/24/79/39/571247939.db2.gz HQDIJHVTILIPTN-AOMKIAJQSA-N 0 0 402.454 3.711 50 30 HHEARN COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000009404822 571255319 /nfs/dbraw/zinc/25/53/19/571255319.db2.gz ZKXHEMSAYFMMOH-LLVKDONJSA-N 0 0 413.524 3.658 50 30 HHEARN C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1occc1C ZINC000009442222 571259305 /nfs/dbraw/zinc/25/93/05/571259305.db2.gz JGQXBKBCRRVRHK-UHFFFAOYSA-N 0 0 418.482 3.558 50 30 HHEARN COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C#N)cc3)c2)cc1 ZINC000009612815 571273727 /nfs/dbraw/zinc/27/37/27/571273727.db2.gz VEWZTELKAFFGSL-UHFFFAOYSA-N 0 0 421.478 3.928 50 30 HHEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(C)cc2)=C(C(C)=O)S3)cc1 ZINC000009737578 571283012 /nfs/dbraw/zinc/28/30/12/571283012.db2.gz FUGPMPBFWWSFQE-UHFFFAOYSA-N 0 0 420.494 3.810 50 30 HHEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnc3ccccn32)c1C#N ZINC000009866565 571288881 /nfs/dbraw/zinc/28/88/81/571288881.db2.gz DEZSYKKWFFSRFQ-UHFFFAOYSA-N 0 0 422.539 3.860 50 30 HHEARN C=CCN1C(=O)N[C@H](c2c(F)cccc2Cl)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354325 571301313 /nfs/dbraw/zinc/30/13/13/571301313.db2.gz HBNAQQDRVPSQGS-KRWDZBQOSA-N 0 0 404.829 3.941 50 30 HHEARN N#Cc1c2c(sc1NC(=O)COC(=O)/C=C/c1cnc3ccccc3n1)CCCC2 ZINC000002621067 960472227 /nfs/dbraw/zinc/47/22/27/960472227.db2.gz PIWVALYVMVZXSB-MDZDMXLPSA-N 0 0 418.478 3.637 50 30 HHEARN CCOc1ccc(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1CN1CCOCC1 ZINC000013002554 962360711 /nfs/dbraw/zinc/36/07/11/962360711.db2.gz BLYVCPBGEAXKRV-CSKARUKUSA-N 0 0 417.509 3.999 50 30 HHEARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000034889488 966417984 /nfs/dbraw/zinc/41/79/84/966417984.db2.gz JTEOTXKHQLNJNS-KQQLFIIESA-N 0 0 417.509 3.724 50 30 HHEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1)O[C@@H](C)C2 ZINC000096765463 969051027 /nfs/dbraw/zinc/05/10/27/969051027.db2.gz LWJVBTAUKRGTNX-CLOOOTJHSA-N 0 0 409.482 3.772 50 30 HHEARN C=CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1 ZINC000097655109 969179097 /nfs/dbraw/zinc/17/90/97/969179097.db2.gz PYUXGAHSHRXHEY-ACQAZONXSA-N 0 0 408.454 3.793 50 30 HHEARN CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000102825542 969199196 /nfs/dbraw/zinc/19/91/96/969199196.db2.gz MFXALGJYJABKLC-JVMBGAFUSA-N 0 0 409.511 3.544 50 30 HHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1cccnc1N1CCCC1 ZINC000104957667 969213941 /nfs/dbraw/zinc/21/39/41/969213941.db2.gz PYAJMYCUPNYXRK-RCCKNPSSSA-N 0 0 405.498 3.719 50 30 HHEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C=Cc1ccc(SC(F)(F)F)cc1 ZINC000222059074 970100852 /nfs/dbraw/zinc/10/08/52/970100852.db2.gz HZURRCUOKVEIHC-TWGQIWQCSA-N 0 0 409.437 3.580 50 30 HHEARN C/C(=C/C(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F ZINC000170689947 970493388 /nfs/dbraw/zinc/49/33/88/970493388.db2.gz IHMDHLNDNUOASR-YZDAGAGGSA-N 0 0 423.419 3.563 50 30 HHEARN COCCN=c1scc(-c2ccccc2Br)n1N=Cc1ccc[nH]1 ZINC000254393767 970570657 /nfs/dbraw/zinc/57/06/57/970570657.db2.gz OIMQULZFJAHFPV-UHFFFAOYSA-N 0 0 405.321 3.737 50 30 HHEARN CCCCNC(=S)N(C)N=Cc1ccccc1OCc1ccc(C(=O)OC)cc1 ZINC000254412756 970572212 /nfs/dbraw/zinc/57/22/12/970572212.db2.gz ZQAYQQPWKDQGNX-UHFFFAOYSA-N 0 0 413.543 3.993 50 30 HHEARN CCn1c(-c2cc(OC)ccc2OC)csc1=NN=Cc1ccc(O)c(OC)c1 ZINC000254494116 970573955 /nfs/dbraw/zinc/57/39/55/970573955.db2.gz XONFKQMVEQHGLI-UHFFFAOYSA-N 0 0 413.499 3.903 50 30 HHEARN CCN(Cc1ccccc1)C(=O)CON=CC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000254505045 970574210 /nfs/dbraw/zinc/57/42/10/970574210.db2.gz OXSGYYLGJKYQFC-UHFFFAOYSA-N 0 0 407.392 3.695 50 30 HHEARN CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000254623056 970576563 /nfs/dbraw/zinc/57/65/63/970576563.db2.gz QGCXARFPXFCJBU-UHFFFAOYSA-N 0 0 407.495 3.950 50 30 HHEARN COc1cc2c(cc1OC)CN(C(=O)CON=C(C)c1cc3ccccc3o1)CC2 ZINC000254627059 970576909 /nfs/dbraw/zinc/57/69/09/970576909.db2.gz MUQSKWZBXHOCBH-UHFFFAOYSA-N 0 0 408.454 3.776 50 30 HHEARN O=S(=O)(NN=Cc1c(O)ccc2ccccc21)c1ccc(Br)cc1 ZINC000263630154 970720931 /nfs/dbraw/zinc/72/09/31/970720931.db2.gz JPQWVUXJMLTVLY-UHFFFAOYSA-N 0 0 405.273 3.620 50 30 HHEARN COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)SC1=Nc1ccc(C)cc1 ZINC000263622099 970721167 /nfs/dbraw/zinc/72/11/67/970721167.db2.gz HZKXWBOZBVFOMU-GOSISDBHSA-N 0 0 415.490 3.741 50 30 HHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 ZINC000002361076 132253255 /nfs/dbraw/zinc/25/32/55/132253255.db2.gz LBVZZSIYJLGNTR-HXUWFJFHSA-N 0 0 406.511 3.967 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCCc3cc(C)ccc32)c1C#N ZINC000008194097 132328647 /nfs/dbraw/zinc/32/86/47/132328647.db2.gz VRJLZAOQMKJBMS-FQEVSTJZSA-N 0 0 406.530 3.855 50 30 HHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2c3ccccc3CC[C@H]2C)c1C#N ZINC000009945423 132344363 /nfs/dbraw/zinc/34/43/63/132344363.db2.gz PRMPYDXAKVGHSO-UZLBHIALSA-N 0 0 406.530 3.935 50 30 HHEARN N#Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(F)c1 ZINC000012860780 132367890 /nfs/dbraw/zinc/36/78/90/132367890.db2.gz NHGDFKBTFXQYQY-UHFFFAOYSA-N 0 0 422.338 3.587 50 30 HHEARN C#CCOc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccs2)cc1 ZINC000058017285 518323158 /nfs/dbraw/zinc/32/31/58/518323158.db2.gz UHVWHHVNZQOSEG-UHFFFAOYSA-N 0 0 404.491 3.985 50 30 HHEARN C#CCOc1ccccc1CN1CCN([C@H](C)c2nc(-c3ccccc3)no2)CC1 ZINC000097032702 518333840 /nfs/dbraw/zinc/33/38/40/518333840.db2.gz GMWUHVJIGHKXOC-LJQANCHMSA-N 0 0 402.498 3.627 50 30 HHEARN Cc1cc(=O)oc2cc(OCC(C)N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12 ZINC000030734232 518475612 /nfs/dbraw/zinc/47/56/12/518475612.db2.gz DCDIMBCKWUEFCQ-NDENLUEZSA-N 0 0 412.358 3.785 50 30 HHEARN C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1)C[C@H](O)CCC ZINC000036206605 518800255 /nfs/dbraw/zinc/80/02/55/518800255.db2.gz JUUXEZQYYHHVIH-OAHLLOKOSA-N 0 0 413.543 3.809 50 30 HHEARN C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O ZINC000000664957 518838768 /nfs/dbraw/zinc/83/87/68/518838768.db2.gz NMFROTAIPGEGOH-DEDYPNTBSA-N 0 0 414.465 3.667 50 30 HHEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000015669424 518853105 /nfs/dbraw/zinc/85/31/05/518853105.db2.gz FYIRNCIIZGPWGN-UHFFFAOYSA-N 0 0 417.870 3.645 50 30 HHEARN C=CCN1CCc2c(c(CN(C)C(=O)c3ccc(F)cc3)nn2-c2ccccc2F)C1 ZINC000035926243 518870182 /nfs/dbraw/zinc/87/01/82/518870182.db2.gz RFCQPXDULBAWEB-UHFFFAOYSA-N 0 0 422.479 3.967 50 30 HHEARN C=CCNC(=O)N1CCN([C@@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1 ZINC000036311063 518905476 /nfs/dbraw/zinc/90/54/76/518905476.db2.gz MGIJAGFKODDMHW-JOCHJYFZSA-N 0 0 412.578 3.821 50 30 HHEARN C=CCNC(=O)[C@H]1C[C@@H](c2cccc(C)c2)CN(C(=O)Nc2cccc(OC)c2)C1 ZINC000034710892 518929859 /nfs/dbraw/zinc/92/98/59/518929859.db2.gz FTDPXIPMRXOONC-UXHICEINSA-N 0 0 407.514 3.943 50 30 HHEARN C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccccc1 ZINC000021266902 518969242 /nfs/dbraw/zinc/96/92/42/518969242.db2.gz BZNXIOIJEJYNHI-OAQYLSRUSA-N 0 0 422.506 3.897 50 30 HHEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 ZINC000018037887 519046608 /nfs/dbraw/zinc/04/66/08/519046608.db2.gz JPHTYDBBOLHFQN-FQEVSTJZSA-N 0 0 411.454 3.768 50 30 HHEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C)c2)n(-c2cccc(Cl)c2)c1=O ZINC000037279731 519157759 /nfs/dbraw/zinc/15/77/59/519157759.db2.gz DLOJHSQRKZJYMT-UHFFFAOYSA-N 0 0 406.873 3.545 50 30 HHEARN C=CCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1C ZINC000032945263 519169198 /nfs/dbraw/zinc/16/91/98/519169198.db2.gz MRWAXFMKHKFUMW-UHFFFAOYSA-N 0 0 416.905 3.880 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc(=O)c2cccnc21 ZINC000033268498 519217972 /nfs/dbraw/zinc/21/79/72/519217972.db2.gz QBBWOTZGOWXZPO-UHFFFAOYSA-N 0 0 404.854 3.501 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1 ZINC000050590691 519220602 /nfs/dbraw/zinc/22/06/02/519220602.db2.gz JATXSCKWVHMQJM-UHFFFAOYSA-N 0 0 408.483 3.633 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1 ZINC000048512856 519251729 /nfs/dbraw/zinc/25/17/29/519251729.db2.gz OZJQSPITHLDKKB-ZDUSSCGKSA-N 0 0 400.533 3.719 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccoc1C ZINC000032986293 519253855 /nfs/dbraw/zinc/25/38/55/519253855.db2.gz XXBJLPYHWHBIRK-ZDUSSCGKSA-N 0 0 424.482 3.727 50 30 HHEARN CCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008426344 520071372 /nfs/dbraw/zinc/07/13/72/520071372.db2.gz PRRHONCSZDKKRR-UHFFFAOYSA-N 0 0 400.548 3.729 50 30 HHEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C\c3ccc4c(c3)OCO4)cc2)CC1 ZINC000033527638 521029683 /nfs/dbraw/zinc/02/96/83/521029683.db2.gz NPMWKSPVHSNERQ-WAPJZHGLSA-N 0 0 413.495 3.732 50 30 HHEARN CCOc1ccc(NC(=NS(C)(=O)=O)Nc2cc(C)c(Cl)cc2OC)cc1 ZINC000033116364 521032852 /nfs/dbraw/zinc/03/28/52/521032852.db2.gz RNMDGDULICBAKZ-UHFFFAOYSA-N 0 0 411.911 3.895 50 30 HHEARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)C1 ZINC000024951924 521298221 /nfs/dbraw/zinc/29/82/21/521298221.db2.gz QBGSUPBDQHBWFK-LBPRGKRZSA-N 0 0 409.458 3.951 50 30 HHEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1)NCCc1c(C)nn(C)c1C ZINC000032973514 521514873 /nfs/dbraw/zinc/51/48/73/521514873.db2.gz SIVHLYFPSYGQQJ-UHFFFAOYSA-N 0 0 419.529 3.876 50 30 HHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 ZINC000013388834 521532746 /nfs/dbraw/zinc/53/27/46/521532746.db2.gz RHLOGLCHSMRFDX-UNEBPCJRSA-N 0 0 412.471 3.883 50 30 HHEARN CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)s1 ZINC000051145001 522721931 /nfs/dbraw/zinc/72/19/31/522721931.db2.gz DGPLVCAJQBRFHQ-UHFFFAOYSA-N 0 0 402.549 3.695 50 30 HHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000019315007 522878354 /nfs/dbraw/zinc/87/83/54/522878354.db2.gz OVUKHWPTWVSJPQ-QGZVFWFLSA-N 0 0 406.276 3.599 50 30 HHEARN COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000018197203 522938317 /nfs/dbraw/zinc/93/83/17/522938317.db2.gz UQUFGPAMDVYNNW-OAQYLSRUSA-N 0 0 411.454 3.991 50 30 HHEARN COc1ccc(C(=O)N/C(=N/c2ccc(C)c(C)c2)NCc2ccncc2)cc1OC ZINC000015729809 523618107 /nfs/dbraw/zinc/61/81/07/523618107.db2.gz RNSOEFPHSSTFON-UHFFFAOYSA-N 0 0 418.497 3.923 50 30 HHEARN COc1ccc(C2=NN(C(=O)CN(CCC#N)CC3CC3)[C@@H](c3ccco3)C2)cc1 ZINC000072308446 523874872 /nfs/dbraw/zinc/87/48/72/523874872.db2.gz SQHBKASUFUGYBM-OAQYLSRUSA-N 0 0 406.486 3.592 50 30 HHEARN Cc1cc(C)n2nc(CCCNc3ncnc4sc5c(c43)CCC5)c(C#N)c2n1 ZINC000032913371 524569944 /nfs/dbraw/zinc/56/99/44/524569944.db2.gz GBSLGQROHUZGLG-UHFFFAOYSA-N 0 0 403.515 3.756 50 30 HHEARN Cc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(OCC#N)cc43)CC2)c(C)c1 ZINC000040284043 524966411 /nfs/dbraw/zinc/96/64/11/524966411.db2.gz WQNMPXBWUYOWAG-HSZRJFAPSA-N 0 0 418.497 3.635 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1OC ZINC000040287398 525215361 /nfs/dbraw/zinc/21/53/61/525215361.db2.gz GGAAQCWFNQTIHK-OAQYLSRUSA-N 0 0 415.453 3.700 50 30 HHEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1OC ZINC000040287397 525385266 /nfs/dbraw/zinc/38/52/66/525385266.db2.gz GGAAQCWFNQTIHK-NRFANRHFSA-N 0 0 415.453 3.700 50 30 HHEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccccc3F)c2c1 ZINC000008023853 525489983 /nfs/dbraw/zinc/48/99/83/525489983.db2.gz PXQFUYFJBIPRHW-OAQYLSRUSA-N 0 0 408.429 3.843 50 30 HHEARN Cc1c(/N=C/c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C ZINC000100845266 525521651 /nfs/dbraw/zinc/52/16/51/525521651.db2.gz BOFVSAQBGFAFKF-UDWIEESQSA-N 0 0 417.250 3.840 50 30 HHEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000027532973 525675304 /nfs/dbraw/zinc/67/53/04/525675304.db2.gz GPXMJGKLEZSPCL-NRFANRHFSA-N 0 0 418.453 3.905 50 30 HHEARN COc1cccc(-n2c(C)cc(C(=O)[C@@H](C#N)c3nnc4n3CCCCC4)c2C)c1 ZINC000054726837 525747414 /nfs/dbraw/zinc/74/74/14/525747414.db2.gz BSAZQKJQQFUTQI-HXUWFJFHSA-N 0 0 403.486 3.911 50 30 HHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1 ZINC000102501642 525758629 /nfs/dbraw/zinc/75/86/29/525758629.db2.gz JCGLMNAKIVTYQC-JBCNATCCSA-N 0 0 418.424 3.851 50 30 HHEARN Cc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1 ZINC000032923241 525966959 /nfs/dbraw/zinc/96/69/59/525966959.db2.gz SPBXAQTVCLOHRV-HMAPJEAMSA-N 0 0 418.461 3.878 50 30 HHEARN COc1cccc(NC(=NC(=O)c2cccc(F)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972584 526136701 /nfs/dbraw/zinc/13/67/01/526136701.db2.gz BBGUSLRVODKNLS-UHFFFAOYSA-N 0 0 409.465 3.583 50 30 HHEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1 ZINC000009483227 526209796 /nfs/dbraw/zinc/20/97/96/526209796.db2.gz QDFVELFJDGPZPV-INIZCTEOSA-N 0 0 404.514 3.662 50 30 HHEARN N#CC1(C#N)[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21 ZINC000035366035 526429122 /nfs/dbraw/zinc/42/91/22/526429122.db2.gz DONLKWKOBICIEE-OTWHNJEPSA-N 0 0 408.383 3.718 50 30 HHEARN N#CCN(C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1)c1ccccc1 ZINC000023107383 526469603 /nfs/dbraw/zinc/46/96/03/526469603.db2.gz DZOMPRZPFPBCLA-UHFFFAOYSA-N 0 0 416.506 3.776 50 30 HHEARN N#CCSc1ccccc1C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 ZINC000040122771 526477370 /nfs/dbraw/zinc/47/73/70/526477370.db2.gz XWQSQXXVBFHMBU-UHFFFAOYSA-N 0 0 412.490 3.868 50 30 HHEARN N#CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000016425972 526482457 /nfs/dbraw/zinc/48/24/57/526482457.db2.gz RAIPJURYICUHQD-UHFFFAOYSA-N 0 0 423.469 3.726 50 30 HHEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccc(F)cc2)C=C1Nc1ccc(O)cc1 ZINC000100822360 527126855 /nfs/dbraw/zinc/12/68/55/527126855.db2.gz CDNSSTAZYXBEAK-QQTULTPQSA-N 0 0 422.437 3.902 50 30 HHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccccc1C ZINC000032973525 527622785 /nfs/dbraw/zinc/62/27/85/527622785.db2.gz PPUOCAHNHJURMV-UHFFFAOYSA-N 0 0 407.493 3.925 50 30 HHEARN COc1ccc(N2CCN(c3oc(COc4ccccc4F)nc3C#N)CC2)cc1 ZINC000003646575 536703135 /nfs/dbraw/zinc/70/31/35/536703135.db2.gz BJVSCTPZVOWTRL-UHFFFAOYSA-N 0 0 408.433 3.600 50 30 HHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000836117 557096541 /nfs/dbraw/zinc/09/65/41/557096541.db2.gz FJVQIMJEJXUNJW-INIZCTEOSA-N 0 0 417.215 3.846 50 30 HHEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1 ZINC000002064247 557305261 /nfs/dbraw/zinc/30/52/61/557305261.db2.gz QPSLBEHWAYDYRU-QHCPKHFHSA-N 0 0 419.477 3.982 50 30 HHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002069368 557306608 /nfs/dbraw/zinc/30/66/08/557306608.db2.gz OLIIHJLDOYCMTD-OAQYLSRUSA-N 0 0 409.482 3.945 50 30 HHEARN CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002206509 557326586 /nfs/dbraw/zinc/32/65/86/557326586.db2.gz FTRXDISOAYOKBY-LJQANCHMSA-N 0 0 415.497 3.515 50 30 HHEARN COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC ZINC000004031484 557506203 /nfs/dbraw/zinc/50/62/03/557506203.db2.gz HUKWRBBUTLEXAL-BUVRLJJBSA-N 0 0 400.438 3.849 50 30 HHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000004312176 557539257 /nfs/dbraw/zinc/53/92/57/557539257.db2.gz NEEBPSMKJOHBIB-IEBWSBKVSA-N 0 0 413.857 3.803 50 30 HHEARN COC(=O)c1scc(S(=O)(=O)C(C)C)c1N=NCc1ccccc1Cl ZINC000004344876 557544553 /nfs/dbraw/zinc/54/45/53/557544553.db2.gz GVVNJTDXMGLEGT-QGMBQPNBSA-N 0 0 400.909 3.816 50 30 HHEARN Oc1csc(NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)n1 ZINC000004546975 557565652 /nfs/dbraw/zinc/56/56/52/557565652.db2.gz ROVKOTOOLDQZCX-DJKKODMXSA-N 0 0 404.289 3.581 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000004554748 557566793 /nfs/dbraw/zinc/56/67/93/557566793.db2.gz JYOJVSALGXIVCI-ZQAUEJBPSA-N 0 0 412.283 3.842 50 30 HHEARN CCSc1nc2n(n1)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1C(=O)CCCC1=N2 ZINC000004777004 557597019 /nfs/dbraw/zinc/59/70/19/557597019.db2.gz JCKQLLZPUITNJE-HNNXBMFYSA-N 0 0 405.867 3.974 50 30 HHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 ZINC000004915246 557613740 /nfs/dbraw/zinc/61/37/40/557613740.db2.gz FMTYPUJNVVCXDJ-FUHWJXTLSA-N 0 0 407.466 3.717 50 30 HHEARN COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1 ZINC000004987470 557621658 /nfs/dbraw/zinc/62/16/58/557621658.db2.gz OTNHQLWJIQUJCV-WMZOPIPTSA-N 0 0 407.466 3.717 50 30 HHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1 ZINC000005118807 557637178 /nfs/dbraw/zinc/63/71/78/557637178.db2.gz PHCWLLSJKPEIGF-OAQYLSRUSA-N 0 0 409.482 3.791 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(Cl)cc1 ZINC000005814198 557676002 /nfs/dbraw/zinc/67/60/02/557676002.db2.gz NPCULPNZQCNGDE-IBGZPJMESA-N 0 0 405.841 3.909 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006458866 557703503 /nfs/dbraw/zinc/70/35/03/557703503.db2.gz CEEGJYXWMZBNMV-LJQANCHMSA-N 0 0 422.393 3.566 50 30 HHEARN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)S2)cc1 ZINC000006517928 557706464 /nfs/dbraw/zinc/70/64/64/557706464.db2.gz OCQCSZURDOHSOZ-HMMYKYKNSA-N 0 0 409.511 3.814 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006786081 557720951 /nfs/dbraw/zinc/72/09/51/557720951.db2.gz LGWRASJSWMIJDN-IBGZPJMESA-N 0 0 415.873 3.963 50 30 HHEARN CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc([N+](=O)[O-])cc2)o1 ZINC000002791016 557761202 /nfs/dbraw/zinc/76/12/02/557761202.db2.gz VACSHWIMCABQMA-UFWORHAWSA-N 0 0 409.374 3.900 50 30 HHEARN CCCCCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008425700 557787717 /nfs/dbraw/zinc/78/77/17/557787717.db2.gz GWHKTUDXHFPZJW-INIZCTEOSA-N 0 0 424.611 3.817 50 30 HHEARN Cc1ccc(NC(=O)c2[nH]cnc2N=C2SC[C@](C)(O)N2c2ccccc2)cc1 ZINC000005800767 557796442 /nfs/dbraw/zinc/79/64/42/557796442.db2.gz BVHRUJINJGFAJZ-QFBZFQIZSA-N 0 0 407.499 3.920 50 30 HHEARN N#CCCN1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1 ZINC000020332543 558355877 /nfs/dbraw/zinc/35/58/77/558355877.db2.gz QERNRVHPRHPYOT-UHFFFAOYSA-N 0 0 404.879 3.715 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1C#N ZINC000010711152 558425658 /nfs/dbraw/zinc/42/56/58/558425658.db2.gz SBLLRYBSOVXHNZ-PBFPGSCMSA-N 0 0 401.532 3.650 50 30 HHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c1C#N ZINC000010711553 558425677 /nfs/dbraw/zinc/42/56/77/558425677.db2.gz MXPJKYHPSMDJTQ-CQSZACIVSA-N 0 0 421.522 3.683 50 30 HHEARN COc1ccccc1/N=C1\S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C ZINC000012631434 558442058 /nfs/dbraw/zinc/44/20/58/558442058.db2.gz YCCALGFHIHTVLB-VFOOBRQFSA-N 0 0 403.891 3.939 50 30 HHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1 ZINC000013095684 558512879 /nfs/dbraw/zinc/51/28/79/558512879.db2.gz MEXIJVNQXWTEOA-UHFFFAOYSA-N 0 0 412.921 3.774 50 30 HHEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)o1 ZINC000013131064 558520113 /nfs/dbraw/zinc/52/01/13/558520113.db2.gz LCROQSJMLFHUPT-MAUKXSAKSA-N 0 0 401.846 3.999 50 30 HHEARN COc1ccc(CN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC ZINC000013686690 558569918 /nfs/dbraw/zinc/56/99/18/558569918.db2.gz MXKONWWCFAXSRM-UHFFFAOYSA-N 0 0 407.495 3.540 50 30 HHEARN COc1ccc2nc(/C=C3\C(=O)c4ccccc4S(=O)(=O)N3C(C)C)ccc2c1 ZINC000013734374 558587934 /nfs/dbraw/zinc/58/79/34/558587934.db2.gz RZIHONYZLKXWBC-DEDYPNTBSA-N 0 0 408.479 3.880 50 30 HHEARN CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1)/C(=N\OC(C)=O)CCC2 ZINC000013941955 558604675 /nfs/dbraw/zinc/60/46/75/558604675.db2.gz UGXFHFRYCQKCFO-JCMHNJIXSA-N 0 0 400.456 3.781 50 30 HHEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000004537900 558661307 /nfs/dbraw/zinc/66/13/07/558661307.db2.gz MOERVOZRBXWSQE-MPOVVXLQSA-N 0 0 404.538 3.904 50 30 HHEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc43)CC2)cc1 ZINC000011074407 558748030 /nfs/dbraw/zinc/74/80/30/558748030.db2.gz JJGYPNPUVLRKHX-UHFFFAOYSA-N 0 0 421.522 3.562 50 30 HHEARN Cc1c(N/C(=N/O)P(=O)(OC(C)C)OC(C)C)c(=O)n(-c2ccccc2)n1C ZINC000015937637 558763070 /nfs/dbraw/zinc/76/30/70/558763070.db2.gz LCJAMFIPLIEYLR-UHFFFAOYSA-N 0 0 410.411 3.685 50 30 HHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1 ZINC000015951929 558763748 /nfs/dbraw/zinc/76/37/48/558763748.db2.gz CYDFENVTDMVTKF-QGZVFWFLSA-N 0 0 415.287 3.723 50 30 HHEARN COc1ccc2cc(CN(C)C(=O)CN(CCC#N)Cc3ccccn3)ccc2c1 ZINC000072308640 558769753 /nfs/dbraw/zinc/76/97/53/558769753.db2.gz GWFDGDJDVNNTGD-UHFFFAOYSA-N 0 0 402.498 3.618 50 30 HHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016741346 558803523 /nfs/dbraw/zinc/80/35/23/558803523.db2.gz LPIMLDPNABKDSD-HXUWFJFHSA-N 0 0 420.421 3.924 50 30 HHEARN O=[N+]([O-])c1cccc(-c2ccc(/C=N\NS(=O)(=O)c3ccc(Cl)cc3)o2)c1 ZINC000017083267 558815721 /nfs/dbraw/zinc/81/57/21/558815721.db2.gz MDWNJAAXAYZGMV-ODLFYWEKSA-N 0 0 405.819 3.821 50 30 HHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 ZINC000017092991 558821412 /nfs/dbraw/zinc/82/14/12/558821412.db2.gz FPSVFQFHJWDZKO-KBXCAEBGSA-N 0 0 422.437 3.616 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000018057736 558830204 /nfs/dbraw/zinc/83/02/04/558830204.db2.gz IIXUZCQCXQMGAA-HXUWFJFHSA-N 0 0 415.405 3.768 50 30 HHEARN CCCC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1 ZINC000033011576 558830963 /nfs/dbraw/zinc/83/09/63/558830963.db2.gz HIEZGNRLWJEXLI-UHFFFAOYSA-N 0 0 420.469 3.834 50 30 HHEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc(F)cc3)C2=O)cc1 ZINC000018125355 558831676 /nfs/dbraw/zinc/83/16/76/558831676.db2.gz SVOSHJSTUCNJRQ-GOSISDBHSA-N 0 0 415.490 3.887 50 30 HHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(F)cc(F)c3)C2)cc1 ZINC000018222424 558834126 /nfs/dbraw/zinc/83/41/26/558834126.db2.gz DIDFJVQPFNEISS-LRTDBIEQSA-N 0 0 408.408 3.981 50 30 HHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1 ZINC000018249869 558834520 /nfs/dbraw/zinc/83/45/20/558834520.db2.gz LBARNWZTRUEFDE-HLGQQVFSSA-N 0 0 401.463 3.815 50 30 HHEARN CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013510859 558835146 /nfs/dbraw/zinc/83/51/46/558835146.db2.gz AOQHPIGHSOOGCX-UHFFFAOYSA-N 0 0 422.529 3.703 50 30 HHEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)c(C)c4)o3)nc2C#N)CC1 ZINC000033026967 558848279 /nfs/dbraw/zinc/84/82/79/558848279.db2.gz FINIHBVNZAZNCU-UHFFFAOYSA-N 0 0 420.469 3.671 50 30 HHEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S ZINC000004718804 558916169 /nfs/dbraw/zinc/91/61/69/558916169.db2.gz QWOIGYPYIXVMEB-WJDWOHSUSA-N 0 0 401.465 3.895 50 30 HHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)cc3c2O[C@H](C)C3)C1=O ZINC000058308682 558918736 /nfs/dbraw/zinc/91/87/36/558918736.db2.gz IQLZTUSMFSHYIG-NFECSFHCSA-N 0 0 421.449 3.846 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000019637877 558947434 /nfs/dbraw/zinc/94/74/34/558947434.db2.gz AGJKYZNJMYHPFT-LJQANCHMSA-N 0 0 415.486 3.632 50 30 HHEARN CCCCCCCc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000097944403 558950983 /nfs/dbraw/zinc/95/09/83/558950983.db2.gz WIQGYUOTPBRZOL-UHFFFAOYSA-N 0 0 402.560 3.819 50 30 HHEARN Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000004646515 558957322 /nfs/dbraw/zinc/95/73/22/558957322.db2.gz QKKJJXNYGATORB-LBPRGKRZSA-N 0 0 401.492 3.823 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccc(OC)c1 ZINC000004735965 559035190 /nfs/dbraw/zinc/03/51/90/559035190.db2.gz MISQFEDIHSYDGM-UHFFFAOYSA-N 0 0 410.499 3.879 50 30 HHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(F)cc1 ZINC000004736244 559035403 /nfs/dbraw/zinc/03/54/03/559035403.db2.gz UVNLZRNRHRHTGP-UHFFFAOYSA-N 0 0 416.507 3.730 50 30 HHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1F ZINC000004736451 559035807 /nfs/dbraw/zinc/03/58/07/559035807.db2.gz HVVPOSKTDAYXPO-JTQLQIEISA-N 0 0 404.496 3.549 50 30 HHEARN C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O ZINC000033286871 559043708 /nfs/dbraw/zinc/04/37/08/559043708.db2.gz UTQDRWCVHGIIHY-GHXNOFRVSA-N 0 0 402.255 3.768 50 30 HHEARN CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000004795018 559066308 /nfs/dbraw/zinc/06/63/08/559066308.db2.gz XPNSTXAUTOYQKA-DORSJAEJSA-N 0 0 422.576 3.898 50 30 HHEARN N#Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1 ZINC000023271286 559076959 /nfs/dbraw/zinc/07/69/59/559076959.db2.gz KLZIXQHITSHONT-INIZCTEOSA-N 0 0 409.511 3.660 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000004814748 559077595 /nfs/dbraw/zinc/07/75/95/559077595.db2.gz NLOQSSPDWDXGBE-CQSZACIVSA-N 0 0 415.544 3.927 50 30 HHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000005030759 559230839 /nfs/dbraw/zinc/23/08/39/559230839.db2.gz QPWHHMHOAZEOBS-VULFUBBASA-N 0 0 416.485 3.587 50 30 HHEARN CCCCCCCCCCCC(=O)O[C@@H](CN1CCCC1=O)CN1CCOCC1 ZINC000100672926 559252140 /nfs/dbraw/zinc/25/21/40/559252140.db2.gz LZAQLGJRTUKQOQ-OAQYLSRUSA-N 0 0 410.599 3.774 50 30 HHEARN Oc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2Cl)CC1 ZINC000239038377 559271532 /nfs/dbraw/zinc/27/15/32/559271532.db2.gz DBESJYCBRRQKGA-UHFFFAOYSA-N 0 0 408.727 3.960 50 30 HHEARN COc1ccccc1C(=O)On1c(=O)c2ccccc2nc1-c1cccc(Cl)c1 ZINC000005199963 559292877 /nfs/dbraw/zinc/29/28/77/559292877.db2.gz PDKMIQFEMIYYCN-UHFFFAOYSA-N 0 0 406.825 3.995 50 30 HHEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3 ZINC000005212690 560542597 /nfs/dbraw/zinc/54/25/97/560542597.db2.gz QLMVIXYJKXVWKH-GFCCVEGCSA-N 0 0 415.540 3.523 50 30 HHEARN COc1ccc([C@H]2c3c4nc(-c5ccccn5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000005347505 560570781 /nfs/dbraw/zinc/57/07/81/560570781.db2.gz LWMMFMTUCHCDBF-LJQANCHMSA-N 0 0 413.437 3.582 50 30 HHEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N ZINC000003294855 560592592 /nfs/dbraw/zinc/59/25/92/560592592.db2.gz IAEMLCOPZZKZPO-UHFFFAOYSA-N 0 0 419.297 3.568 50 30 HHEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000005478080 560595002 /nfs/dbraw/zinc/59/50/02/560595002.db2.gz ZFOQTPPUNPWYRD-ZLNRFVROSA-N 0 0 409.445 3.605 50 30 HHEARN O=C(C[C@@H](c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccn1 ZINC000005604322 560629710 /nfs/dbraw/zinc/62/97/10/560629710.db2.gz IPTCFOUGLSEZCK-SFHVURJKSA-N 0 0 400.390 3.533 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1 ZINC000017208823 560703995 /nfs/dbraw/zinc/70/39/95/560703995.db2.gz XPHIWNCHMRYWTQ-SFHVURJKSA-N 0 0 401.484 3.760 50 30 HHEARN Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c1C#N ZINC000018246695 560785466 /nfs/dbraw/zinc/78/54/66/560785466.db2.gz RREIZNLFTACMII-QFIPXVFZSA-N 0 0 416.481 3.550 50 30 HHEARN CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC ZINC000101141013 560788426 /nfs/dbraw/zinc/78/84/26/560788426.db2.gz MUOXTIDIOFVLDJ-UHFFFAOYSA-N 0 0 415.449 3.865 50 30 biogenic HHEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1 ZINC000102374286 560810672 /nfs/dbraw/zinc/81/06/72/560810672.db2.gz FZJMWWRESAYDCF-MOBKVPTQSA-N 0 0 422.525 3.847 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000102434711 560811168 /nfs/dbraw/zinc/81/11/68/560811168.db2.gz ZTOQDOAFDUSVLF-JBCNATCCSA-N 0 0 409.482 3.770 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102488794 560811941 /nfs/dbraw/zinc/81/19/41/560811941.db2.gz KRULOHOKQPCVAI-NHFXJNLRSA-N 0 0 405.406 3.616 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000102511566 560815109 /nfs/dbraw/zinc/81/51/09/560815109.db2.gz ZUAIHJRFGMYVHX-GHNGSUTGSA-N 0 0 411.845 3.642 50 30 HHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000102511559 560815122 /nfs/dbraw/zinc/81/51/22/560815122.db2.gz ZUAIHJRFGMYVHX-SELCWUDQSA-N 0 0 411.845 3.642 50 30 HHEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1 ZINC000102667470 560819496 /nfs/dbraw/zinc/81/94/96/560819496.db2.gz MFIBFXQBWYXXGR-SJTPKYKMSA-N 0 0 412.964 3.522 50 30 HHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102727758 560822028 /nfs/dbraw/zinc/82/20/28/560822028.db2.gz DPKWRJFSNQMUEZ-LFVOPCPISA-N 0 0 415.873 3.807 50 30 HHEARN COc1ccc(OC)c([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1 ZINC000102733926 560822699 /nfs/dbraw/zinc/82/26/99/560822699.db2.gz RWSWXLUYOUEPKZ-LFVOPCPISA-N 0 0 424.409 3.528 50 30 HHEARN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000102718834 560823446 /nfs/dbraw/zinc/82/34/46/560823446.db2.gz HDBULFIFFWXRRK-WOOAAIBNSA-N 0 0 420.446 3.807 50 30 HHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)s1 ZINC000102751721 560825643 /nfs/dbraw/zinc/82/56/43/560825643.db2.gz LBISLHFKKGSOTB-GHNGSUTGSA-N 0 0 423.469 3.916 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102804841 560826994 /nfs/dbraw/zinc/82/69/94/560826994.db2.gz XRXCQHHDHYDLLT-LFVOPCPISA-N 0 0 406.463 3.774 50 30 HHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102799251 560828176 /nfs/dbraw/zinc/82/81/76/560828176.db2.gz XCRTXFRCCUWNRT-IBOXJLQUSA-N 0 0 410.253 3.963 50 30 HHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102875766 560830673 /nfs/dbraw/zinc/83/06/73/560830673.db2.gz DTRTYGZYEBXJRN-WOOAAIBNSA-N 0 0 404.378 3.810 50 30 HHEARN O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)C1=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000102889290 560832905 /nfs/dbraw/zinc/83/29/05/560832905.db2.gz KOADRYWWFMIPIZ-LFVOPCPISA-N 0 0 419.368 3.755 50 30 HHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000103527053 560842942 /nfs/dbraw/zinc/84/29/42/560842942.db2.gz ZDVZNGMFKKFHRR-SADKCHQCSA-N 0 0 416.433 3.725 50 30 HHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)c(F)c1)NC[C@H]1CCCO1 ZINC000046132225 568428384 /nfs/dbraw/zinc/42/83/84/568428384.db2.gz RQPSCIURKRAXIN-OAHLLOKOSA-N 0 0 403.429 3.659 50 30 HHEARN COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2ccccn2)cc1 ZINC000046125984 568428581 /nfs/dbraw/zinc/42/85/81/568428581.db2.gz ITDUXGSKKOBZKT-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)cc1OC ZINC000046126356 568428596 /nfs/dbraw/zinc/42/85/96/568428596.db2.gz QGQRIJMGQZGGHO-UHFFFAOYSA-N 0 0 408.433 3.636 50 30 HHEARN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(OC)c2)cc1 ZINC000046127348 568428828 /nfs/dbraw/zinc/42/88/28/568428828.db2.gz VNVSAYTVISGJKL-UHFFFAOYSA-N 0 0 404.470 3.887 50 30 HHEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(OC)c(OC)c2)c1 ZINC000046128379 568429072 /nfs/dbraw/zinc/42/90/72/568429072.db2.gz NNFIZVIBSQBOJA-UHFFFAOYSA-N 0 0 420.469 3.506 50 30 HHEARN CCOc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@@H]2CCCO2)cc1 ZINC000046128976 568429101 /nfs/dbraw/zinc/42/91/01/568429101.db2.gz VVZXUCLEKKFUPJ-NRFANRHFSA-N 0 0 410.518 3.528 50 30 HHEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)ccc1C ZINC000046129746 568429209 /nfs/dbraw/zinc/42/92/09/568429209.db2.gz JEHSAGZBRBYOPS-OAQYLSRUSA-N 0 0 422.529 3.947 50 30 HHEARN CCc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NC[C@@H]2CCCO2)cc1 ZINC000046133309 568429509 /nfs/dbraw/zinc/42/95/09/568429509.db2.gz NVRPUECYFFECDX-IBGZPJMESA-N 0 0 411.502 3.643 50 30 HHEARN C=CCN1C(=O)/C(=C\c2cccs2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000005846910 568454148 /nfs/dbraw/zinc/45/41/48/568454148.db2.gz KZZRHXKKXFBCII-FFAYTRQJSA-N 0 0 408.501 3.734 50 30 HHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(Cc2csc3ccccc23)CC1 ZINC000024746821 568460956 /nfs/dbraw/zinc/46/09/56/568460956.db2.gz GRHQBAUQPATZOU-QGZVFWFLSA-N 0 0 404.539 3.918 50 30 HHEARN CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1ccccc1C#N ZINC000000707672 568463677 /nfs/dbraw/zinc/46/36/77/568463677.db2.gz RGNDFRPQONJZTJ-KRWDZBQOSA-N 0 0 402.483 3.898 50 30 HHEARN COc1ccc(OC)c([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c1 ZINC000012348139 568496052 /nfs/dbraw/zinc/49/60/52/568496052.db2.gz CARDGKGCSNEBJR-FQEVSTJZSA-N 0 0 417.465 3.747 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1O ZINC000002855493 568510980 /nfs/dbraw/zinc/51/09/80/568510980.db2.gz BOACGOSHVOQISW-UHFFFAOYSA-N 0 0 410.499 3.966 50 30 HHEARN N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1 ZINC000020394478 568603756 /nfs/dbraw/zinc/60/37/56/568603756.db2.gz UKLIYYDIMLDEAZ-UHFFFAOYSA-N 0 0 404.470 3.536 50 30 HHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCC[C@H]2c2ncc[nH]2)c1C#N ZINC000095459761 568619686 /nfs/dbraw/zinc/61/96/86/568619686.db2.gz JANPUHGHEDKVRK-IBGZPJMESA-N 0 0 406.465 3.604 50 30 HHEARN N#C[C@H](C(=O)Cc1csc2ccc(Br)cc12)C(=O)Nc1ccccn1 ZINC000225472357 568641080 /nfs/dbraw/zinc/64/10/80/568641080.db2.gz HVTVLJWRYVAHNE-CQSZACIVSA-N 0 0 414.284 3.949 50 30 HHEARN N#CCCN(C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 ZINC000020897161 568649403 /nfs/dbraw/zinc/64/94/03/568649403.db2.gz HGYYFXACILXWBL-UHFFFAOYSA-N 0 0 409.427 3.684 50 30 HHEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1cc(F)ccc1C#N ZINC000095965809 568670808 /nfs/dbraw/zinc/67/08/08/568670808.db2.gz JCFQDNZTQYSQIA-UHFFFAOYSA-N 0 0 417.506 3.883 50 30 HHEARN COc1cc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(O)c(OC)c2)ccc1O ZINC000000849527 568711152 /nfs/dbraw/zinc/71/11/52/568711152.db2.gz ZEWGMZNEHSSRLO-YGPNGPECSA-N 0 0 419.437 3.716 50 30 HHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c(OC)c1 ZINC000012409123 568712435 /nfs/dbraw/zinc/71/24/35/568712435.db2.gz IVVCTVIXEQIJBU-JEOXALJRSA-N 0 0 408.414 3.659 50 30 HHEARN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000000858534 568713359 /nfs/dbraw/zinc/71/33/59/568713359.db2.gz NFJXJRUHLVFUQS-UHFFFAOYSA-N 0 0 401.513 3.643 50 30 HHEARN COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 ZINC000012418391 568718659 /nfs/dbraw/zinc/71/86/59/568718659.db2.gz MRFJEMBZVOEEKE-UHFFFAOYSA-N 0 0 422.872 3.838 50 30 HHEARN CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1 ZINC000012421068 568720630 /nfs/dbraw/zinc/72/06/30/568720630.db2.gz CBOWMLRGUGICTD-UHFFFAOYSA-N 0 0 414.531 3.624 50 30 HHEARN CC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc2)CC1 ZINC000096322026 568729501 /nfs/dbraw/zinc/72/95/01/568729501.db2.gz LBVGFZOMXCAGLD-UHFFFAOYSA-N 0 0 408.483 3.696 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000005800101 568735320 /nfs/dbraw/zinc/73/53/20/568735320.db2.gz KEJWGXSDJXLWTE-NRFANRHFSA-N 0 0 416.433 3.882 50 30 HHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCO)cc1 ZINC000096336441 568736848 /nfs/dbraw/zinc/73/68/48/568736848.db2.gz WHMIHRWTERNGQS-KRWDZBQOSA-N 0 0 422.264 3.573 50 30 HHEARN CCn1cc([C@@H]2C(C(=O)c3ccc(C)s3)C(C(F)(F)F)=Nc3ncnn32)cn1 ZINC000002732351 568805140 /nfs/dbraw/zinc/80/51/40/568805140.db2.gz TXNIVZXGDPEKAM-CYBMUJFWSA-N 0 0 408.409 3.579 50 30 HHEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COCC(F)(F)F ZINC000002790055 568809257 /nfs/dbraw/zinc/80/92/57/568809257.db2.gz MEUMTKBSVHOACG-AERZKKPOSA-N 0 0 410.368 3.907 50 30 HHEARN CCOC(=O)c1sc(NC(=O)c2ccc(OC(F)F)c(OC)c2)c(C#N)c1C ZINC000002793675 568809345 /nfs/dbraw/zinc/80/93/45/568809345.db2.gz MFTQXGFEFASWII-UHFFFAOYSA-N 0 0 410.398 3.967 50 30 HHEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226921582 568825245 /nfs/dbraw/zinc/82/52/45/568825245.db2.gz ZFOQTPPUNPWYRD-YTFSRNRJSA-N 0 0 409.445 3.605 50 30 HHEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 ZINC000005888243 568827884 /nfs/dbraw/zinc/82/78/84/568827884.db2.gz BWGUFCWRHYIXPU-UHFFFAOYSA-N 0 0 412.478 3.932 50 30 HHEARN C/C(=N\N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1cccs1 ZINC000005910199 568829261 /nfs/dbraw/zinc/82/92/61/568829261.db2.gz IMZVJWKGLWIICI-MNUWJXFPSA-N 0 0 406.920 3.742 50 30 HHEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000005997173 568834763 /nfs/dbraw/zinc/83/47/63/568834763.db2.gz UHQDJWOTLMCCBX-LJQANCHMSA-N 0 0 415.873 3.699 50 30 HHEARN N#Cc1cccc(NC(=O)CNc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c1 ZINC000012522541 568842202 /nfs/dbraw/zinc/84/22/02/568842202.db2.gz YYBANHZXHGLRKQ-UHFFFAOYSA-N 0 0 402.376 3.976 50 30 HHEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc2sc(Nc3ccccc3)nc2s1 ZINC000012547747 568851035 /nfs/dbraw/zinc/85/10/35/568851035.db2.gz FOLQUOPPEFQQFQ-UHFFFAOYSA-N 0 0 423.527 3.641 50 30 HHEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCC2 ZINC000003187578 568860079 /nfs/dbraw/zinc/86/00/79/568860079.db2.gz NNXBEJNXLKDNJY-UHFFFAOYSA-N 0 0 415.540 3.535 50 30 HHEARN CCCN1C(=O)[C@](NC(=O)c2ccccc2C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000003629218 568864904 /nfs/dbraw/zinc/86/49/04/568864904.db2.gz OSOXSOJKSBEXEX-NRFANRHFSA-N 0 0 422.447 3.921 50 30 HHEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1cn2cccnc2n1)CCCC3 ZINC000012601559 568870238 /nfs/dbraw/zinc/87/02/38/568870238.db2.gz HARGASQQSMGVEA-UHFFFAOYSA-N 0 0 409.540 3.858 50 30 HHEARN CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 ZINC000057999378 568873527 /nfs/dbraw/zinc/87/35/27/568873527.db2.gz NOBKCJMWWDRNIK-LRWZUSMTSA-N 0 0 401.463 3.815 50 30 HHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)SC1=Nc1ccc(OC)cc1 ZINC000083309530 568914068 /nfs/dbraw/zinc/91/40/68/568914068.db2.gz OAFYWZHATGGDBU-KRWDZBQOSA-N 0 0 401.463 3.815 50 30 HHEARN Cc1nn(C)cc1[C@H]1C(C(=O)Nc2cc(C)ccn2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000005615753 568936084 /nfs/dbraw/zinc/93/60/84/568936084.db2.gz IXVYULCMEWNRMN-NRFANRHFSA-N 0 0 419.529 3.675 50 30 HHEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(C)cc1 ZINC000004082502 568939182 /nfs/dbraw/zinc/93/91/82/568939182.db2.gz CSNCJGGNZBQKHY-FSJBWODESA-N 0 0 406.398 3.972 50 30 HHEARN FC(F)(F)c1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000004180134 568949197 /nfs/dbraw/zinc/94/91/97/568949197.db2.gz PIPITRMQERRTDN-YDZHTSKRSA-N 0 0 405.428 3.537 50 30 HHEARN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000004207692 568951754 /nfs/dbraw/zinc/95/17/54/568951754.db2.gz NFPYUSUKPZTBOY-SSDVNMTOSA-N 0 0 407.923 3.590 50 30 HHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(F)cc1 ZINC000014943826 568957585 /nfs/dbraw/zinc/95/75/85/568957585.db2.gz QYLGFGXBFNFZNH-SVMVAKDDSA-N 0 0 407.441 3.619 50 30 HHEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000004278847 568963567 /nfs/dbraw/zinc/96/35/67/568963567.db2.gz AVWDIOMTSYASAL-UHFFFAOYSA-N 0 0 409.467 3.843 50 30 HHEARN C=CCNc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] ZINC000004687614 568963903 /nfs/dbraw/zinc/96/39/03/568963903.db2.gz XWGIOVJLHAEWKG-UHFFFAOYSA-N 0 0 400.866 3.809 50 30 HHEARN C=CCn1c(SCCCn2c3ccccc3[nH]c2=O)nnc1-c1ccccc1OC ZINC000007987455 568965280 /nfs/dbraw/zinc/96/52/80/568965280.db2.gz SWPDKNACASGOTM-UHFFFAOYSA-N 0 0 421.526 3.965 50 30 HHEARN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OC(C)=O ZINC000008442165 568978902 /nfs/dbraw/zinc/97/89/02/568978902.db2.gz DIUXAGRJZMNTGY-MOSHPQCFSA-N 0 0 420.490 3.509 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1ccncc1 ZINC000010677439 568990085 /nfs/dbraw/zinc/99/00/85/568990085.db2.gz QXEPMUWJOYCZGF-UHFFFAOYSA-N 0 0 417.441 3.858 50 30 HHEARN C[C@@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008324050 568990703 /nfs/dbraw/zinc/99/07/03/568990703.db2.gz JYPBFUAHMLBFHL-LLVKDONJSA-N 0 0 404.565 3.749 50 30 HHEARN CN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000012464100 568994845 /nfs/dbraw/zinc/99/48/45/568994845.db2.gz KDXAVSNSNMLCRO-JOCHJYFZSA-N 0 0 408.517 3.685 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccsc2C(=O)OC)nnc1-c1cccs1 ZINC000012417711 568994864 /nfs/dbraw/zinc/99/48/64/568994864.db2.gz JWSZPOBZGZHNNB-UHFFFAOYSA-N 0 0 420.541 3.772 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(C)cc1 ZINC000013804555 569000719 /nfs/dbraw/zinc/00/07/19/569000719.db2.gz FGSVJVMVDFFGPF-UHFFFAOYSA-N 0 0 422.510 3.957 50 30 HHEARN C=CCOc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000014236089 569002407 /nfs/dbraw/zinc/00/24/07/569002407.db2.gz FXQPVRUIQRUUBT-UHFFFAOYSA-N 0 0 400.906 3.871 50 30 HHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc(C)cc2c1=O ZINC000000784835 569005991 /nfs/dbraw/zinc/00/59/91/569005991.db2.gz UDSKYAPFKYBNNS-UHFFFAOYSA-N 0 0 401.513 3.692 50 30 HHEARN C=CCN1c2ccc(Br)cc2[C@](O)([C@@H]2CCc3ccccc3C2=O)C1=O ZINC000001066381 569006222 /nfs/dbraw/zinc/00/62/22/569006222.db2.gz XVCHEWVBNQZVMA-IIBYNOLFSA-N 0 0 412.283 3.615 50 30 HHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1 ZINC000001004129 569006255 /nfs/dbraw/zinc/00/62/55/569006255.db2.gz DOLPQAKAXHWJJV-UHFFFAOYSA-N 0 0 414.527 3.684 50 30 HHEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@H](O)c1ccccc1 ZINC000001124040 569006392 /nfs/dbraw/zinc/00/63/92/569006392.db2.gz JTFXQIYULLMLBX-GOSISDBHSA-N 0 0 405.483 3.888 50 30 HHEARN Cc1ccccc1C(=O)OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000002231153 569007136 /nfs/dbraw/zinc/00/71/36/569007136.db2.gz JFKBMRISIDUDME-UHFFFAOYSA-N 0 0 409.423 3.906 50 30 HHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002453113 569007525 /nfs/dbraw/zinc/00/75/25/569007525.db2.gz HZDPUVQANUAEQA-UHFFFAOYSA-N 0 0 410.499 3.783 50 30 HHEARN CCCCCCn1c(N=NC(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005295178 569009415 /nfs/dbraw/zinc/00/94/15/569009415.db2.gz ZIQMLGKDGSEVGR-UQQQWYQISA-N 0 0 410.522 3.620 50 30 HHEARN C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn21 ZINC000012888472 569019760 /nfs/dbraw/zinc/01/97/60/569019760.db2.gz XUTKMEVVNLBZKM-UHFFFAOYSA-N 0 0 423.361 3.860 50 30 HHEARN Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3sc(C)c(C)c3C#N)C2)s1 ZINC000012899781 569020632 /nfs/dbraw/zinc/02/06/32/569020632.db2.gz LJWADYNKRAVXFE-CQSZACIVSA-N 0 0 423.585 3.646 50 30 HHEARN N#Cc1ccccc1NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl ZINC000026456558 569031863 /nfs/dbraw/zinc/03/18/63/569031863.db2.gz KBJSLBQMFPRGPU-SFHVURJKSA-N 0 0 417.296 3.907 50 30 HHEARN N#Cc1nc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)oc1N1CCCCC1 ZINC000006281644 569037329 /nfs/dbraw/zinc/03/73/29/569037329.db2.gz NNMFDGHAQJHKNS-WJDWOHSUSA-N 0 0 410.524 3.938 50 30 HHEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1 ZINC000006409361 569047109 /nfs/dbraw/zinc/04/71/09/569047109.db2.gz RCTODFURDRUVLG-QAXBGFEFSA-N 0 0 413.499 3.566 50 30 HHEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1 ZINC000064473859 569063592 /nfs/dbraw/zinc/06/35/92/569063592.db2.gz KPPRTWXHELUHPP-UHFFFAOYSA-N 0 0 414.509 3.956 50 30 HHEARN COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000064473502 569063774 /nfs/dbraw/zinc/06/37/74/569063774.db2.gz IAABLQIJVMOAKV-UHFFFAOYSA-N 0 0 416.481 3.979 50 30 HHEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccc(F)cc2)CC1 ZINC000064473694 569063828 /nfs/dbraw/zinc/06/38/28/569063828.db2.gz RLGAILDTBUWFES-UHFFFAOYSA-N 0 0 406.436 3.917 50 30 HHEARN COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NC(=O)Cc1ccc(C#N)cc1 ZINC000006602078 569069842 /nfs/dbraw/zinc/06/98/42/569069842.db2.gz LYMFQIPWHXXDHL-UHFFFAOYSA-N 0 0 410.433 3.872 50 30 HHEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167215 569102958 /nfs/dbraw/zinc/10/29/58/569102958.db2.gz WYLCFSJMRMMFLU-XMMPIXPASA-N 0 0 417.534 3.942 50 30 HHEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006784131 569121350 /nfs/dbraw/zinc/12/13/50/569121350.db2.gz TVISKPKKYLKPAZ-LPHOPBHVSA-N 0 0 413.495 3.904 50 30 HHEARN COc1cccc([C@H]2CC(=O)C3C(=Nc4nnnn4[C@@H]3c3ccc(Cl)cc3)C2)c1 ZINC000006787611 569122092 /nfs/dbraw/zinc/12/20/92/569122092.db2.gz RMCZUSZJBRSCAG-JLTOFOAXSA-N 0 0 407.861 3.751 50 30 HHEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1 ZINC000006822239 569140341 /nfs/dbraw/zinc/14/03/41/569140341.db2.gz ZUJFDVVJKQGRJY-SFHVURJKSA-N 0 0 409.511 3.797 50 30 HHEARN N#Cc1cccc(NC(=O)CN2CCc3[nH]c4c(F)c(Cl)ccc4c(=O)c3C2)c1 ZINC000065035019 569158621 /nfs/dbraw/zinc/15/86/21/569158621.db2.gz LQUGJRHBLGZQEB-UHFFFAOYSA-N 0 0 410.836 3.601 50 30 HHEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000065059855 569163822 /nfs/dbraw/zinc/16/38/22/569163822.db2.gz ZCTLTXRINANFOR-UHFFFAOYSA-N 0 0 409.467 3.591 50 30 HHEARN COc1cccc(-c2nc(C3CCN(C(=O)c4ccc(C#N)cc4F)CC3)no2)c1 ZINC000065076915 569170136 /nfs/dbraw/zinc/17/01/36/569170136.db2.gz YKMOLWRUVGNWQW-UHFFFAOYSA-N 0 0 406.417 3.776 50 30 HHEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C2CCCC2)cc1 ZINC000006908239 569178739 /nfs/dbraw/zinc/17/87/39/569178739.db2.gz BWIMNUHOCLGNAV-HXUWFJFHSA-N 0 0 405.450 3.994 50 30 HHEARN COc1ccccc1-c1nc([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3F)C2)no1 ZINC000065149549 569184701 /nfs/dbraw/zinc/18/47/01/569184701.db2.gz PJOLUWVBVJUYJR-OAHLLOKOSA-N 0 0 406.417 3.776 50 30 HHEARN C=CCNC(=O)[C@H](C)Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1 ZINC000007207338 569228559 /nfs/dbraw/zinc/22/85/59/569228559.db2.gz GEDVXMDWMDNWJL-CVEARBPZSA-N 0 0 417.554 3.736 50 30 HHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCCS(=O)(=O)c3ccccc3)sc2C1 ZINC000010218306 569253649 /nfs/dbraw/zinc/25/36/49/569253649.db2.gz GXRSMFQVDBQSQQ-CQSZACIVSA-N 0 0 402.541 3.937 50 30 HHEARN COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000010219487 569253909 /nfs/dbraw/zinc/25/39/09/569253909.db2.gz UFUYCLXMDBNJPJ-ZDUSSCGKSA-N 0 0 418.540 3.556 50 30 HHEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC[C@H]1CCCO1 ZINC000250523031 569258092 /nfs/dbraw/zinc/25/80/92/569258092.db2.gz DMCMPFBORDYPBA-GYCJOSAFSA-N 0 0 421.497 3.555 50 30 HHEARN CCOc1cc(C=NO)c(Br)cc1OCC(=O)Nc1ccccc1OC ZINC000252597026 569296551 /nfs/dbraw/zinc/29/65/51/569296551.db2.gz CNXGUGUHBCYARC-UHFFFAOYSA-N 0 0 423.263 3.682 50 30 HHEARN CC(=NOCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1 ZINC000252610063 569298145 /nfs/dbraw/zinc/29/81/45/569298145.db2.gz HYTADXZTHKYUMB-UHFFFAOYSA-N 0 0 401.466 3.996 50 30 HHEARN C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=Nc1nnc(CC)s1 ZINC000252617755 569301653 /nfs/dbraw/zinc/30/16/53/569301653.db2.gz KZNWUFIUXXVKQN-CTRWYEAXSA-N 0 0 400.485 3.619 50 30 HHEARN N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccccc1 ZINC000007797944 569311173 /nfs/dbraw/zinc/31/11/73/569311173.db2.gz LSXNNNBKIAEDER-UHFFFAOYSA-N 0 0 404.499 3.714 50 30 HHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(OC)cc3)S2)cc1 ZINC000252628382 569311337 /nfs/dbraw/zinc/31/13/37/569311337.db2.gz SOTBQONRVKIDSB-GOSISDBHSA-N 0 0 413.499 3.684 50 30 HHEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1 ZINC000002246093 569324238 /nfs/dbraw/zinc/32/42/38/569324238.db2.gz CFTTVXRZERVWAR-LGJNPRDNSA-N 0 0 400.486 3.743 50 30 HHEARN N#Cc1ccccc1OCC(=O)Nc1ccnn1Cc1ccc(Br)cc1 ZINC000007923358 569327274 /nfs/dbraw/zinc/32/72/74/569327274.db2.gz YKLKMMYAMCSIBL-UHFFFAOYSA-N 0 0 411.259 3.583 50 30 HHEARN O=C1C=CC(=O)[C@@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@H]4C3)C[C@@H]12 ZINC000101082883 569359226 /nfs/dbraw/zinc/35/92/26/569359226.db2.gz NXBLOLIOKMGRLM-URSFVKLHSA-N 0 0 400.474 3.932 50 30 HHEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C2=O)cc1O ZINC000253401009 569365516 /nfs/dbraw/zinc/36/55/16/569365516.db2.gz FHZXATUUDNOSEN-VBNMEBLOSA-N 0 0 415.401 3.853 50 30 biogenic HHEARN COC(=O)c1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N ZINC000000664226 569384096 /nfs/dbraw/zinc/38/40/96/569384096.db2.gz YBYMZEMVKCHVAI-UHFFFAOYSA-N 0 0 409.389 3.798 50 30 HHEARN CC1(C)Cc2c(sc3nc(SC[C@H]4CO4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000002372350 569389162 /nfs/dbraw/zinc/38/91/62/569389162.db2.gz YUJLXWLGBDLWDU-CYBMUJFWSA-N 0 0 400.525 3.789 50 30 HHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000008278091 569389697 /nfs/dbraw/zinc/38/96/97/569389697.db2.gz QPJRMOWDRSVUAS-UHFFFAOYSA-N 0 0 417.494 3.811 50 30 HHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000002379347 569389995 /nfs/dbraw/zinc/38/99/95/569389995.db2.gz FUXFCISUBSEUSS-XHCMJAMOSA-N 0 0 416.485 3.586 50 30 HHEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1 ZINC000002403732 569395797 /nfs/dbraw/zinc/39/57/97/569395797.db2.gz UKJRMADIIIWRNS-SFQUDFHCSA-N 0 0 412.492 3.503 50 30 HHEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002412622 569397110 /nfs/dbraw/zinc/39/71/10/569397110.db2.gz ZKEXVEVCNNYQNS-SRZZPIQSSA-N 0 0 423.479 3.536 50 30 HHEARN COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000002428048 569398703 /nfs/dbraw/zinc/39/87/03/569398703.db2.gz HDXUQZWSVJZACC-HOSQQKOLSA-N 0 0 407.422 3.699 50 30 HHEARN Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1 ZINC000013096112 569408907 /nfs/dbraw/zinc/40/89/07/569408907.db2.gz ORCMLTSHAVDHPI-UHFFFAOYSA-N 0 0 406.530 3.737 50 30 HHEARN CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013115628 569409196 /nfs/dbraw/zinc/40/91/96/569409196.db2.gz KFHGMDQXMFHRIX-UHFFFAOYSA-N 0 0 418.541 3.776 50 30 HHEARN COc1cc(F)c(S(=O)(=O)N2CCCc3cccc(NC(C)=O)c32)cc1OC ZINC000328591038 569414971 /nfs/dbraw/zinc/41/49/71/569414971.db2.gz TUCPWIRZSQAZAT-UHFFFAOYSA-N 0 0 408.451 3.592 50 30 HHEARN CCCn1ccnc1C(F)(F)C(=O)N1CSC[C@@H]1C(=O)Nc1cccc(F)c1 ZINC000328594515 569415797 /nfs/dbraw/zinc/41/57/97/569415797.db2.gz PSWUOMQBUQLENB-CQSZACIVSA-N 0 0 412.437 3.714 50 30 HHEARN CCc1c2c(N)c(C(=O)c3ccc(Br)cc3)sc2nc(N)c1C#N ZINC000019534952 569422349 /nfs/dbraw/zinc/42/23/49/569422349.db2.gz KHMLYNKPXYMATE-UHFFFAOYSA-N 0 0 401.289 3.888 50 30 HHEARN N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1 ZINC000019891914 569433212 /nfs/dbraw/zinc/43/32/12/569433212.db2.gz UZXMKVCLRLQEOW-UHFFFAOYSA-N 0 0 404.333 3.916 50 30 HHEARN Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(CCC(C)C)c(=O)c2[nH]1 ZINC000067238213 571050853 /nfs/dbraw/zinc/05/08/53/571050853.db2.gz BNRRVBLXMYQAEF-UHFFFAOYSA-N 0 0 409.515 3.682 50 30 HHEARN N#Cc1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1 ZINC000067245527 571053926 /nfs/dbraw/zinc/05/39/26/571053926.db2.gz CPHMTYFDDVDDSQ-UHFFFAOYSA-N 0 0 413.886 3.601 50 30 HHEARN CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1O ZINC000008672953 571100335 /nfs/dbraw/zinc/10/03/35/571100335.db2.gz PMRCEBXULLEFEN-ZVBGSRNCSA-N 0 0 419.279 3.721 50 30 HHEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008743639 571110844 /nfs/dbraw/zinc/11/08/44/571110844.db2.gz DSVMPONWIRSDCW-GHNGSUTGSA-N 0 0 419.308 3.977 50 30 HHEARN CC(C)Cn1c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nnc1-c1ccccc1F ZINC000040122847 571178444 /nfs/dbraw/zinc/17/84/44/571178444.db2.gz DURWADRCIMVMBN-UHFFFAOYSA-N 0 0 423.477 3.652 50 30 HHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)c1ccc(O)c(O)c1 ZINC000009085527 571219632 /nfs/dbraw/zinc/21/96/32/571219632.db2.gz XXQLTLVCSAVPNV-UHFFFAOYSA-N 0 0 402.859 3.622 50 30 HHEARN Cn1c2ccccc2nc1[C@H](C#N)c1cnn(-c2ccccc2)c(=O)c1Br ZINC000009137906 571229838 /nfs/dbraw/zinc/22/98/38/571229838.db2.gz SYALKOBYIRQAKT-CQSZACIVSA-N 0 0 420.270 3.537 50 30 HHEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccn3)c2ncn1-c1ccccc1 ZINC000009158231 571232112 /nfs/dbraw/zinc/23/21/12/571232112.db2.gz MYLQBFMIKHPBDJ-MZJWZYIUSA-N 0 0 417.432 3.561 50 30 HHEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000009161261 571232318 /nfs/dbraw/zinc/23/23/18/571232318.db2.gz XNGOCAXWCZNQQO-AALWMKDKSA-N 0 0 419.484 3.933 50 30 HHEARN C#CCOc1c(/C=C2/SC(=S)N(CC)C2=O)cc(Br)cc1OC ZINC000009233662 571239768 /nfs/dbraw/zinc/23/97/68/571239768.db2.gz PYBHYTWZJJDHGI-MDWZMJQESA-N 0 0 412.330 3.691 50 30 HHEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21 ZINC000009434461 571258731 /nfs/dbraw/zinc/25/87/31/571258731.db2.gz NBJSOMGYTREWKI-IBGZPJMESA-N 0 0 418.674 3.543 50 30 HHEARN CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C ZINC000009439561 571258946 /nfs/dbraw/zinc/25/89/46/571258946.db2.gz JVQKLMMFMSFZJM-UHFFFAOYSA-N 0 0 418.409 3.681 50 30 HHEARN CCc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)cc4)CC3=Nc3nnnn32)cc1 ZINC000009660445 571277168 /nfs/dbraw/zinc/27/71/68/571277168.db2.gz DKLBWWGBPRKZKE-VGOFRKELSA-N 0 0 401.470 3.660 50 30 HHEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000009661870 571277692 /nfs/dbraw/zinc/27/76/92/571277692.db2.gz QLQOJVXDYAXUMN-LJQANCHMSA-N 0 0 420.428 3.864 50 30 HHEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000009763866 571284744 /nfs/dbraw/zinc/28/47/44/571284744.db2.gz DVOXVOCLAGYZOC-SFHVURJKSA-N 0 0 422.462 3.949 50 30 HHEARN CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)s1)C1CC1 ZINC000009831855 571287519 /nfs/dbraw/zinc/28/75/19/571287519.db2.gz RLGAYPQIXFIVLJ-UHFFFAOYSA-N 0 0 421.935 3.699 50 30 HHEARN