smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C#Cc1ccccc1)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 ZINC000014997941 962621436 /nfs/dbraw/zinc/62/14/36/962621436.db2.gz SUNYFEDBMDDAKD-JOCHJYFZSA-N 0 3 406.501 3.507 50 30 HHEAHN C=C(C)CN(CC)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn21 ZINC000055227396 518599776 /nfs/dbraw/zinc/59/97/76/518599776.db2.gz OVCSCWHTWIHBTJ-UHFFFAOYSA-N 0 3 423.605 3.823 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000019938568 558312904 /nfs/dbraw/zinc/31/29/04/558312904.db2.gz KBZJXSSOQPMDMO-FQEVSTJZSA-N 0 3 414.452 3.885 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019938705 558313229 /nfs/dbraw/zinc/31/32/29/558313229.db2.gz ZZOZIGKXAXUKRB-QFIPXVFZSA-N 0 3 421.541 3.673 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019938705 558313230 /nfs/dbraw/zinc/31/32/30/558313230.db2.gz ZZOZIGKXAXUKRB-QFIPXVFZSA-N 0 3 421.541 3.673 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020119881 558337066 /nfs/dbraw/zinc/33/70/66/558337066.db2.gz CLIHBQOQPPOJSH-FQEVSTJZSA-N 0 3 414.452 3.885 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000020119881 558337068 /nfs/dbraw/zinc/33/70/68/558337068.db2.gz CLIHBQOQPPOJSH-FQEVSTJZSA-N 0 3 414.452 3.885 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccco1 ZINC000020149948 558340281 /nfs/dbraw/zinc/34/02/81/558340281.db2.gz MLBHKMHSKVLUHT-HXUWFJFHSA-N 0 3 408.454 3.946 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 ZINC000020190079 558344397 /nfs/dbraw/zinc/34/43/97/558344397.db2.gz JWDZDEUEIOLIQJ-SFHVURJKSA-N 0 3 402.878 3.853 50 30 HHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000020394356 558359693 /nfs/dbraw/zinc/35/96/93/558359693.db2.gz GVGUKNIQMIQROF-JOCHJYFZSA-N 0 3 422.525 3.959 50 30 HHEAHN C=CCn1c2cc3c(cc2cc(CNC[C@H]2COc4ccccc4O2)c1=O)CCC3 ZINC000299774346 558841640 /nfs/dbraw/zinc/84/16/40/558841640.db2.gz CFYWUOVTSUGLCC-NRFANRHFSA-N 0 3 402.494 3.606 50 30 HHEAHN NC(=NOCC(=O)Nc1ccc(Cl)cc1)c1ccccc1CN1CCCCC1 ZINC000058134896 558900861 /nfs/dbraw/zinc/90/08/61/558900861.db2.gz XSMJFBQVXFQXFP-UHFFFAOYSA-N 0 3 400.910 3.602 50 30 HHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4F)[C@@H]3C2=O)cc1 ZINC000136633035 560614609 /nfs/dbraw/zinc/61/46/09/560614609.db2.gz YJUDYOPKUHFMAL-BHDDXSALSA-N 0 3 413.408 3.748 50 30 HHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102582417 560817016 /nfs/dbraw/zinc/81/70/16/560817016.db2.gz YKKVDLBNEKUVOR-WOOAAIBNSA-N 0 3 410.426 3.825 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000102864263 560832495 /nfs/dbraw/zinc/83/24/95/560832495.db2.gz FTLZGDLYMYAWNJ-MOBKVPTQSA-N 0 3 422.525 3.685 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Cl)c1 ZINC000020502041 568619500 /nfs/dbraw/zinc/61/95/00/568619500.db2.gz QHDRAWZWCDRELL-IBGZPJMESA-N 0 3 413.905 3.655 50 30 HHEAHN CC[NH+](CC)CCNC(=O)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000001735827 569041087 /nfs/dbraw/zinc/04/10/87/569041087.db2.gz CBIPVPUIEFIXSX-OEAKJJBVSA-N 0 3 418.335 3.977 50 30 HHEAHN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C[C@H](C)O1 ZINC000006576880 569066774 /nfs/dbraw/zinc/06/67/74/569066774.db2.gz KHMOANOOPDOELL-JZXOWHBKSA-N 0 3 408.502 3.726 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1 ZINC000006787061 569121897 /nfs/dbraw/zinc/12/18/97/569121897.db2.gz LMXCBADXRACXKY-JBCNATCCSA-N 0 3 404.466 3.806 50 30 HHEAHN COc1ccc(/C=N/n2cnc3c4cc(C)ccc4[nH]c3c2=O)cc1CN1CCCC1 ZINC000002262829 569325434 /nfs/dbraw/zinc/32/54/34/569325434.db2.gz ITRRXRUPEHMBOX-LGJNPRDNSA-N 0 3 415.497 3.673 50 30 HHEAHN COc1ccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1CN1CCCC1 ZINC000002413571 569397097 /nfs/dbraw/zinc/39/70/97/569397097.db2.gz CLOIWLHDQFHECW-RPPGKUMJSA-N 0 3 419.460 3.504 50 30 HHEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1 ZINC000009015481 571211498 /nfs/dbraw/zinc/21/14/98/571211498.db2.gz IIARNICRJAWENJ-MOBKVPTQSA-N 0 3 422.525 3.849 50 30 HHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1 ZINC000009015481 571211500 /nfs/dbraw/zinc/21/15/00/571211500.db2.gz IIARNICRJAWENJ-MOBKVPTQSA-N 0 3 422.525 3.849 50 30 HHEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008739501 557803456 /nfs/dbraw/zinc/80/34/56/557803456.db2.gz TWMKBOJNDJIMFO-OAQYLSRUSA-N 0 3 408.498 3.534 50 30 HHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1C ZINC000019928745 558308852 /nfs/dbraw/zinc/30/88/52/558308852.db2.gz PWATYHDCLDEJHB-JOCHJYFZSA-N 0 3 420.509 3.700 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000020082255 558330934 /nfs/dbraw/zinc/33/09/34/558330934.db2.gz JMBHNVPOUQZHJO-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000020082255 558330936 /nfs/dbraw/zinc/33/09/36/558330936.db2.gz JMBHNVPOUQZHJO-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020189049 558344408 /nfs/dbraw/zinc/34/44/08/558344408.db2.gz FSIRCGYXCXUTQV-OAQYLSRUSA-N 0 3 424.472 3.530 50 30 HHEAHN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C[C@H](C)O1 ZINC000012416233 558402336 /nfs/dbraw/zinc/40/23/36/558402336.db2.gz KHMOANOOPDOELL-SOLBZPMBSA-N 0 3 408.502 3.726 50 30 HHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4F)[C@H]3C2=O)cc1 ZINC000013810715 558884396 /nfs/dbraw/zinc/88/43/96/558884396.db2.gz YJUDYOPKUHFMAL-YPAWHYETSA-N 0 3 413.408 3.748 50 30 HHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@@H]12 ZINC000061999330 560565257 /nfs/dbraw/zinc/56/52/57/560565257.db2.gz NMKXSEUZYRAJBJ-HROMDODWSA-N 0 3 419.569 3.994 50 30 biogenic HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1 ZINC000005488617 560597662 /nfs/dbraw/zinc/59/76/62/560597662.db2.gz GTLIFBQJZIPSKA-SELCWUDQSA-N 0 3 402.491 3.651 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000005576812 560624704 /nfs/dbraw/zinc/62/47/04/560624704.db2.gz NEHGCBBCMAIWGZ-HVESIFNPSA-N 0 3 404.919 3.775 50 30 HHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000018188516 560781705 /nfs/dbraw/zinc/78/17/05/560781705.db2.gz JIWGPJBRVVFNPO-OAQYLSRUSA-N 0 3 408.498 3.615 50 30 HHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313326 560791499 /nfs/dbraw/zinc/79/14/99/560791499.db2.gz GREIDRLRZQLTDB-MOBKVPTQSA-N 0 3 420.509 3.543 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1 ZINC000006785305 568459314 /nfs/dbraw/zinc/45/93/14/568459314.db2.gz XHUCOGYRQIIGIX-WOOAAIBNSA-N 0 3 414.527 3.520 50 30 HHEAHN N#CC(C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1 ZINC000008166239 568979744 /nfs/dbraw/zinc/97/97/44/568979744.db2.gz DNKWVGAACVBPHK-FQEVSTJZSA-N 0 3 417.490 3.713 50 30 HHEAHN CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C/C=C/C(C)C)CC2)C1=O ZINC000011964815 568992665 /nfs/dbraw/zinc/99/26/65/568992665.db2.gz FVDBHPOKDQQUHN-ZMXFDXOUSA-N 0 3 421.585 3.857 50 30 HHEAHN C=C(Cl)Cn1c2cc3c(cc2cc(CN(C)CCc2ccccn2)c1=O)OCO3 ZINC000012247650 568994021 /nfs/dbraw/zinc/99/40/21/568994021.db2.gz QLNVTFHQJUTGBK-UHFFFAOYSA-N 0 3 411.889 3.552 50 30 HHEAHN C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1 ZINC000014972121 569004214 /nfs/dbraw/zinc/00/42/14/569004214.db2.gz GQGGMLIBLBIRJN-UHFFFAOYSA-N 0 3 417.513 3.932 50 30 HHEAHN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000002428106 569007413 /nfs/dbraw/zinc/00/74/13/569007413.db2.gz VVQGOXMRSUNUTM-JOCHJYFZSA-N 0 3 418.493 3.855 50 30 HHEAHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 ZINC000014751038 962568011 /nfs/dbraw/zinc/56/80/11/962568011.db2.gz USSFPEFTWVBLKJ-KRWDZBQOSA-N 0 3 421.570 3.542 50 30 HHEAHN CCN(CC)[C@H](CNC(=O)/C=C/c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000029787634 520859625 /nfs/dbraw/zinc/85/96/25/520859625.db2.gz XGENHCVRUQHNSG-RBNVVWFDSA-N 0 3 407.514 3.810 50 30 HHEAHN COc1cccc(-n2c(C)cc(C(=O)C(C#N)c3nnc4n3CCCCC4)c2C)c1 ZINC000054726839 525746202 /nfs/dbraw/zinc/74/62/02/525746202.db2.gz BSAZQKJQQFUTQI-FQEVSTJZSA-N 0 3 403.486 3.911 50 30 HHEAHN N#Cc1ccsc1NC(=O)CCN1CCN(Cc2cccc3ccccc32)CC1 ZINC000022785981 557820943 /nfs/dbraw/zinc/82/09/43/557820943.db2.gz CWYNZXPLGZRZIF-UHFFFAOYSA-N 0 3 404.539 3.919 50 30 HHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019999660 558317882 /nfs/dbraw/zinc/31/78/82/558317882.db2.gz GEEQWWIMIJYQHE-FQEVSTJZSA-N 0 3 412.486 3.517 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C ZINC000017138717 558823744 /nfs/dbraw/zinc/82/37/44/558823744.db2.gz LSTMSMOZSLBELZ-NRFANRHFSA-N 0 3 408.498 3.534 50 30 HHEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1 ZINC000017250625 558826283 /nfs/dbraw/zinc/82/62/83/558826283.db2.gz UUMFVQGZXKWPMQ-IBGZPJMESA-N 0 3 414.527 3.675 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000018191562 558833117 /nfs/dbraw/zinc/83/31/17/558833117.db2.gz HRNAFQWHAMKXKJ-LJQANCHMSA-N 0 3 414.527 3.595 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000005408353 560583526 /nfs/dbraw/zinc/58/35/26/560583526.db2.gz HAJSCWWFQYTTSQ-HOGKFDNTSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000005408353 560583527 /nfs/dbraw/zinc/58/35/27/560583527.db2.gz HAJSCWWFQYTTSQ-HOGKFDNTSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005564223 560615710 /nfs/dbraw/zinc/61/57/10/560615710.db2.gz IWAMSGLPRFDPIA-NHFXJNLRSA-N 0 3 414.452 3.728 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005564223 560615712 /nfs/dbraw/zinc/61/57/12/560615712.db2.gz IWAMSGLPRFDPIA-NHFXJNLRSA-N 0 3 414.452 3.728 50 30 HHEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374282 560810671 /nfs/dbraw/zinc/81/06/71/560810671.db2.gz FZJMWWRESAYDCF-HOGKFDNTSA-N 0 3 422.525 3.847 50 30 HHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229702 568595146 /nfs/dbraw/zinc/59/51/46/568595146.db2.gz XCISXGYXSRVHGN-JOCHJYFZSA-N 0 3 422.525 3.924 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020233231 568595404 /nfs/dbraw/zinc/59/54/04/568595404.db2.gz ZLMKRMZHFQSDFM-OAQYLSRUSA-N 0 3 424.472 3.530 50 30 HHEAHN N#CC(C(=O)Cc1csc2ccc(Br)cc12)C(=O)Nc1ccccn1 ZINC000225472392 568641090 /nfs/dbraw/zinc/64/10/90/568641090.db2.gz HVTVLJWRYVAHNE-AWEZNQCLSA-N 0 3 414.284 3.949 50 30 HHEAHN N#Cc1ccc(CN2CCCN(C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303789 568763364 /nfs/dbraw/zinc/76/33/64/568763364.db2.gz SADNTSMIJDIVHI-XMMPIXPASA-N 0 3 415.537 3.659 50 30 HHEAHN N#Cc1ccc(-c2nnc(CN3CCC[C@@H](c4ncc(C(F)(F)F)[nH]4)C3)o2)cc1 ZINC000225536916 568772341 /nfs/dbraw/zinc/77/23/41/568772341.db2.gz QSKWXWVONDTGKF-CQSZACIVSA-N 0 3 402.380 3.730 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000005979247 568833878 /nfs/dbraw/zinc/83/38/78/568833878.db2.gz DSXKAAYYAWRREX-HOGKFDNTSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000005979247 568833880 /nfs/dbraw/zinc/83/38/80/568833880.db2.gz DSXKAAYYAWRREX-HOGKFDNTSA-N 0 3 422.525 3.767 50 30 HHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1F)C2 ZINC000014743121 569003573 /nfs/dbraw/zinc/00/35/73/569003573.db2.gz XZWFLQWJNGPCND-IBGZPJMESA-N 0 3 410.537 3.872 50 30 HHEAHN COc1ccccc1[C@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCCN(C)C ZINC000020166907 569007936 /nfs/dbraw/zinc/00/79/36/569007936.db2.gz PEKPJERWPGVEPU-QFIPXVFZSA-N 0 3 422.525 3.842 50 30 HHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000006787125 569121967 /nfs/dbraw/zinc/12/19/67/569121967.db2.gz DASFBFOYIRVUEC-MOBKVPTQSA-N 0 3 420.509 3.625 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008996250 571208861 /nfs/dbraw/zinc/20/88/61/571208861.db2.gz CYIKDXQNKRMINZ-GROYHEBESA-N 0 3 423.296 3.960 50 30 HHEAHN CCN(CC)[C@@H](CNC(=O)/C=C\c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000096947471 969060383 /nfs/dbraw/zinc/06/03/83/969060383.db2.gz XGENHCVRUQHNSG-OVTQYCMBSA-N 0 3 407.514 3.810 50 30 HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000032777024 519176753 /nfs/dbraw/zinc/17/67/53/519176753.db2.gz BDDJDHGZMWHTCF-UHFFFAOYSA-N 0 3 419.982 3.877 50 30 HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000032776974 519177941 /nfs/dbraw/zinc/17/79/41/519177941.db2.gz DIEWHZUAUGDDPJ-UHFFFAOYSA-N 0 3 413.591 3.840 50 30 HHEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000033511351 520467238 /nfs/dbraw/zinc/46/72/38/520467238.db2.gz RUWQUELBNHEGCV-HXUWFJFHSA-N 0 3 412.486 3.598 50 30 HHEAHN CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=N[C@H](c4ccccc4Cl)NN32)cc1 ZINC000032818807 522244219 /nfs/dbraw/zinc/24/42/19/522244219.db2.gz OULVUZNVEYEONB-YADHBBJMSA-N 0 3 421.932 3.932 50 30 HHEAHN COc1cccc(-c2csc(-c3c(O)cn(-c4ccc(N(C)C)cc4)c3N)n2)c1 ZINC000034769510 525717297 /nfs/dbraw/zinc/71/72/97/525717297.db2.gz FCWYWONPBUTBFF-UHFFFAOYSA-N 0 3 406.511 3.601 50 30 HHEAHN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000008739500 557803432 /nfs/dbraw/zinc/80/34/32/557803432.db2.gz TWMKBOJNDJIMFO-NRFANRHFSA-N 0 3 408.498 3.534 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccco1 ZINC000020293820 558354193 /nfs/dbraw/zinc/35/41/93/558354193.db2.gz ADBIUYKQOWQIGA-BTYIYWSLSA-N 0 3 424.497 3.523 50 30 HHEAHN Cc1nc(NC(=[NH2+])Nc2ccccc2C(F)(F)F)[n-]c(=O)c1Cc1ccccc1 ZINC000020512155 558382373 /nfs/dbraw/zinc/38/23/73/558382373.db2.gz ULTVWMLBYQACCP-UHFFFAOYSA-N 0 3 401.392 3.746 50 30 HHEAHN Cc1nc(NC(=N)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1Cc1ccccc1 ZINC000020512155 558382374 /nfs/dbraw/zinc/38/23/74/558382374.db2.gz ULTVWMLBYQACCP-UHFFFAOYSA-N 0 3 401.392 3.746 50 30 HHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 ZINC000017056805 558813374 /nfs/dbraw/zinc/81/33/74/558813374.db2.gz ROHQRMCIXRIBNX-FQEVSTJZSA-N 0 3 412.486 3.597 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000101313593 560791481 /nfs/dbraw/zinc/79/14/81/560791481.db2.gz XTWNEOPZBPARAA-JBCNATCCSA-N 0 3 424.497 3.526 50 30 HHEAHN CC(C)[C@@](C)(C#N)NC(=O)CN[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012772 568685236 /nfs/dbraw/zinc/68/52/36/568685236.db2.gz HRIFSRQVBUIOMG-RBBKRZOGSA-N 0 3 406.521 3.524 50 30 HHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)CC2)c1 ZINC000059415296 568953080 /nfs/dbraw/zinc/95/30/80/568953080.db2.gz JMGOFRBCTALPQQ-QXYMXEMSSA-N 0 3 424.585 3.642 50 30 biogenic HHEAHN C=CCOc1ccccc1CN1CCC[C@@H](CNC(=O)COc2ccccc2OC)C1 ZINC000012571462 568995150 /nfs/dbraw/zinc/99/51/50/568995150.db2.gz UPRZRCFQKRPNHQ-FQEVSTJZSA-N 0 3 424.541 3.667 50 30 HHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccccc1OC)C2 ZINC000014747387 569003651 /nfs/dbraw/zinc/00/36/51/569003651.db2.gz UYVRFWNDVVIMAZ-FQEVSTJZSA-N 0 3 422.573 3.741 50 30 HHEAHN COc1ccccc1[C@@H]1C(C(=O)c2cc(C)ccc2C)=C(O)C(=O)N1CCCN(C)C ZINC000020166909 569007918 /nfs/dbraw/zinc/00/79/18/569007918.db2.gz PEKPJERWPGVEPU-JOCHJYFZSA-N 0 3 422.525 3.842 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 ZINC000006243548 569034585 /nfs/dbraw/zinc/03/45/85/569034585.db2.gz LGOQFWSFLDKFRJ-MRJHHRETSA-N 0 3 419.481 3.591 50 30 HHEAHN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1)N1CCCC1 ZINC000013022520 569051245 /nfs/dbraw/zinc/05/12/45/569051245.db2.gz WJLGAZPTRLUQMF-GHTZIAJQSA-N 0 3 415.497 3.659 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000006812673 569136680 /nfs/dbraw/zinc/13/66/80/569136680.db2.gz IGLAAEFACNLALZ-HVESIFNPSA-N 0 3 404.919 3.775 50 30 HHEAHN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006813307 569136751 /nfs/dbraw/zinc/13/67/51/569136751.db2.gz NPKRVQQDCBBTMC-NHFXJNLRSA-N 0 3 408.454 3.708 50 30 HHEAHN N#CC(C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1nc2ccccc2s1 ZINC000069814600 571245668 /nfs/dbraw/zinc/24/56/68/571245668.db2.gz JMZGLZDTOFPSLS-OAHLLOKOSA-N 0 3 401.455 3.531 50 30 HHEAHN CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=N[C@@H](c4ccccc4Cl)NN32)cc1 ZINC000032818809 522245835 /nfs/dbraw/zinc/24/58/35/522245835.db2.gz OULVUZNVEYEONB-FGZHOGPDSA-N 0 3 421.932 3.932 50 30 HHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1I ZINC000001041947 557153743 /nfs/dbraw/zinc/15/37/43/557153743.db2.gz HLXABQPVOXBDIR-GFCCVEGCSA-N 0 3 401.207 3.668 50 30 HHEAHN CCOC(=O)c1cnc(ONC(=N)c2ccc(C(C)(C)C)cc2)nc1C(F)(F)F ZINC000004324108 557541371 /nfs/dbraw/zinc/54/13/71/557541371.db2.gz VKBJAXJYJWFADC-UHFFFAOYSA-N 0 3 410.396 3.669 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)cc1 ZINC000019882166 558301330 /nfs/dbraw/zinc/30/13/30/558301330.db2.gz NYEFYIIQNYNEMR-LJQANCHMSA-N 0 3 413.905 3.655 50 30 HHEAHN CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019938514 558312900 /nfs/dbraw/zinc/31/29/00/558312900.db2.gz BGECWHKRFHPFDL-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccs1 ZINC000019973943 558317021 /nfs/dbraw/zinc/31/70/21/558317021.db2.gz FMAGAGXPUZYWHI-LJQANCHMSA-N 0 3 414.527 3.677 50 30 HHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020029189 558323662 /nfs/dbraw/zinc/32/36/62/558323662.db2.gz XQLVGYLORYBOTQ-NRFANRHFSA-N 0 3 408.498 3.615 50 30 HHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000020189046 558344360 /nfs/dbraw/zinc/34/43/60/558344360.db2.gz FSIRCGYXCXUTQV-NRFANRHFSA-N 0 3 424.472 3.530 50 30 HHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000005565253 560616019 /nfs/dbraw/zinc/61/60/19/560616019.db2.gz KWJLPMPHUTVPLL-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020264941 568596353 /nfs/dbraw/zinc/59/63/53/568596353.db2.gz SJHFEGIBWGXHIO-HXUWFJFHSA-N 0 3 412.486 3.597 50 30 HHEAHN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)C2ON1c1ccccc1 ZINC000226918584 568824962 /nfs/dbraw/zinc/82/49/62/568824962.db2.gz JIYBIUMRFZYGLJ-DNVJHFABSA-N 0 3 409.445 3.918 50 30 HHEAHN CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000011710712 568992119 /nfs/dbraw/zinc/99/21/19/568992119.db2.gz ZJBJVFHBQXWQQW-AREMUKBSSA-N 0 3 405.538 3.809 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 ZINC000006785134 569121478 /nfs/dbraw/zinc/12/14/78/569121478.db2.gz NGVZFDUTFPMPSA-JBCNATCCSA-N 0 3 419.481 3.591 50 30 HHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)c1 ZINC000082051446 569403228 /nfs/dbraw/zinc/40/32/28/569403228.db2.gz WXTWEPYEQCZEHU-YPROMPOGSA-N 0 3 424.585 3.644 50 30 biogenic HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000032776986 519176681 /nfs/dbraw/zinc/17/66/81/519176681.db2.gz UTJWKCHBXGJZBG-UHFFFAOYSA-N 0 3 413.591 3.840 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)cc1 ZINC000019882163 558301200 /nfs/dbraw/zinc/30/12/00/558301200.db2.gz NYEFYIIQNYNEMR-IBGZPJMESA-N 0 3 413.905 3.655 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000019885697 558302117 /nfs/dbraw/zinc/30/21/17/558302117.db2.gz IFBLBWLNTGKLMB-NRFANRHFSA-N 0 3 408.498 3.534 50 30 HHEAHN CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019999604 558317850 /nfs/dbraw/zinc/31/78/50/558317850.db2.gz YBNUCSISLMRXEE-LJQANCHMSA-N 0 3 414.527 3.677 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000020135420 558337462 /nfs/dbraw/zinc/33/74/62/558337462.db2.gz QWXBHSZIKLACCW-IBGZPJMESA-N 0 3 413.905 3.655 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000020190082 558344249 /nfs/dbraw/zinc/34/42/49/558344249.db2.gz JWDZDEUEIOLIQJ-GOSISDBHSA-N 0 3 402.878 3.853 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccco1 ZINC000020293828 558354219 /nfs/dbraw/zinc/35/42/19/558354219.db2.gz ADBIUYKQOWQIGA-QVKFZJNVSA-N 0 3 424.497 3.523 50 30 HHEAHN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000017750041 560725473 /nfs/dbraw/zinc/72/54/73/560725473.db2.gz JNPHCONNYVLHDZ-LJQANCHMSA-N 0 3 410.426 3.518 50 30 HHEAHN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020133062 568589931 /nfs/dbraw/zinc/58/99/31/568589931.db2.gz FEFJQYKHKNUXER-OAQYLSRUSA-N 0 3 404.466 3.881 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020264976 568596462 /nfs/dbraw/zinc/59/64/62/568596462.db2.gz JAVREWLSDRMKRB-OAQYLSRUSA-N 0 3 424.497 3.765 50 30 HHEAHN Nc1c(-c2nc(-c3ccccc3)cs2)c([O-])cn1C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000218127992 568926332 /nfs/dbraw/zinc/92/63/32/568926332.db2.gz LQEWMOSYKJXTSO-PKOBYXMFSA-N 0 3 408.571 3.587 50 30 biogenic HHEAHN Nc1c(-c2nc(-c3ccccc3)cs2)c([O-])cn1C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000218127992 568926334 /nfs/dbraw/zinc/92/63/34/568926334.db2.gz LQEWMOSYKJXTSO-PKOBYXMFSA-N 0 3 408.571 3.587 50 30 biogenic HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000004311298 568960896 /nfs/dbraw/zinc/96/08/96/568960896.db2.gz OWDCYRWBYSFAGL-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000004311298 568960897 /nfs/dbraw/zinc/96/08/97/568960897.db2.gz OWDCYRWBYSFAGL-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C/C=C/C(C)C)CC2)C1=O ZINC000011964812 568992700 /nfs/dbraw/zinc/99/27/00/568992700.db2.gz FVDBHPOKDQQUHN-OGJPMFGRSA-N 0 3 421.585 3.857 50 30 HHEAHN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1 ZINC000006576879 569066805 /nfs/dbraw/zinc/06/68/05/569066805.db2.gz KHMOANOOPDOELL-NUJGCVRESA-N 0 3 408.502 3.726 50 30 HHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006813262 569136827 /nfs/dbraw/zinc/13/68/27/569136827.db2.gz BHVUUHASJQFJBT-NRFANRHFSA-N 0 3 424.497 3.683 50 30 HHEAHN CCN1CCN([C@@H](C)CNc2oc(Cc3cccc4ccccc43)nc2C#N)CC1 ZINC000526052262 569239796 /nfs/dbraw/zinc/23/97/96/569239796.db2.gz MAIRASUOZNDXJQ-SFHVURJKSA-N 0 3 403.530 3.728 50 30 HHEAHN C=CCc1cc(CNC(=O)N(CCN(C)C)Cc2ccccc2)cc(OC)c1OC ZINC000051778157 519132922 /nfs/dbraw/zinc/13/29/22/519132922.db2.gz JRIYPJOLTFTHRH-UHFFFAOYSA-N 0 3 411.546 3.706 50 30 HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(Cl)c1 ZINC000032776966 519177909 /nfs/dbraw/zinc/17/79/09/519177909.db2.gz AWONKXWWANHHPK-UHFFFAOYSA-N 0 3 419.982 3.877 50 30 HHEAHN Cc1ccc(C(=O)NCC(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000041550404 526154985 /nfs/dbraw/zinc/15/49/85/526154985.db2.gz SMIIKOZVSPTDTK-JTQLQIEISA-N 0 3 401.797 3.730 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000019792931 558283689 /nfs/dbraw/zinc/28/36/89/558283689.db2.gz YNQWCHGCJMHYMU-NRFANRHFSA-N 0 3 408.498 3.615 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000019792931 558283693 /nfs/dbraw/zinc/28/36/93/558283693.db2.gz YNQWCHGCJMHYMU-NRFANRHFSA-N 0 3 408.498 3.615 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000019929317 558309357 /nfs/dbraw/zinc/30/93/57/558309357.db2.gz TVGACMRCIPLOEY-JOCHJYFZSA-N 0 3 422.525 3.842 50 30 HHEAHN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1 ZINC000019973844 558316768 /nfs/dbraw/zinc/31/67/68/558316768.db2.gz AQJPOHAECLADLA-LJQANCHMSA-N 0 3 414.527 3.677 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1 ZINC000020133495 558337458 /nfs/dbraw/zinc/33/74/58/558337458.db2.gz KCBFBWRFVMJJLT-NRFANRHFSA-N 0 3 404.466 3.963 50 30 HHEAHN CCN(CC)CCOC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000004708103 558913932 /nfs/dbraw/zinc/91/39/32/558913932.db2.gz KRTZIBQWTPQWOQ-UHFFFAOYSA-N 0 3 407.430 3.580 50 30 HHEAHN CN(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3 ZINC000005304960 560563150 /nfs/dbraw/zinc/56/31/50/560563150.db2.gz SQGNXGXWHBXQFX-UHFFFAOYSA-N 0 3 422.558 3.850 50 30 HHEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000005595838 560628524 /nfs/dbraw/zinc/62/85/24/560628524.db2.gz MHHVZWBXKHQIEI-GHNGSUTGSA-N 0 3 402.878 3.615 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1OC ZINC000102877166 560833386 /nfs/dbraw/zinc/83/33/86/560833386.db2.gz HPEUESJMOIDJHL-LFVOPCPISA-N 0 3 414.527 3.520 50 30 HHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020229700 568595165 /nfs/dbraw/zinc/59/51/65/568595165.db2.gz XCISXGYXSRVHGN-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN N#CCCn1ncc(C(=O)N2CCN(CC3CCCCC3)CC2)c1-c1ccccc1 ZINC000225439554 568638044 /nfs/dbraw/zinc/63/80/44/568638044.db2.gz SBNZSKBRARNWJN-UHFFFAOYSA-N 0 3 405.546 3.802 50 30 HHEAHN O=C(Cc1ccsc1)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309714 568724159 /nfs/dbraw/zinc/72/41/59/568724159.db2.gz BCPDRSLWXUWSAM-UHFFFAOYSA-N 0 3 409.559 3.926 50 30 biogenic HHEAHN N#Cc1ccc(CN2CCCN(C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000025303792 568763400 /nfs/dbraw/zinc/76/34/00/568763400.db2.gz SADNTSMIJDIVHI-DEOSSOPVSA-N 0 3 415.537 3.659 50 30 HHEAHN N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000003216681 568862755 /nfs/dbraw/zinc/86/27/55/568862755.db2.gz WIGZPKQDGMTVNO-GOSISDBHSA-N 0 3 422.510 3.618 50 30 HHEAHN C=C(Cl)Cn1c2cc(C)ccc2cc(CNC[C@@H]2COc3ccccc3O2)c1=O ZINC000012331936 568994427 /nfs/dbraw/zinc/99/44/27/568994427.db2.gz VIVPQTBYQYRWGF-LJQANCHMSA-N 0 3 410.901 3.992 50 30 HHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2 ZINC000014536059 569003019 /nfs/dbraw/zinc/00/30/19/569003019.db2.gz KGDWFMPPXASNAS-FQEVSTJZSA-N 0 3 410.537 3.872 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 ZINC000006243546 569034566 /nfs/dbraw/zinc/03/45/66/569034566.db2.gz LGOQFWSFLDKFRJ-JBCNATCCSA-N 0 3 419.481 3.591 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(OC)c1 ZINC000006785316 569121747 /nfs/dbraw/zinc/12/17/47/569121747.db2.gz UVZRRHKSXNXQEN-WOOAAIBNSA-N 0 3 414.527 3.520 50 30 HHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1I ZINC000001041946 557153733 /nfs/dbraw/zinc/15/37/33/557153733.db2.gz HLXABQPVOXBDIR-LBPRGKRZSA-N 0 3 401.207 3.668 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000019885695 558302108 /nfs/dbraw/zinc/30/21/08/558302108.db2.gz IFBLBWLNTGKLMB-OAQYLSRUSA-N 0 3 408.498 3.534 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1 ZINC000020149676 558340309 /nfs/dbraw/zinc/34/03/09/558340309.db2.gz IFWKUKCMWMXCTI-GOSISDBHSA-N 0 3 413.543 3.680 50 30 HHEAHN CC(C)c1ccccc1OC[C@@H](O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000022931250 558359413 /nfs/dbraw/zinc/35/94/13/558359413.db2.gz IZRJKPZQSXFSKK-QHCPKHFHSA-N 0 3 407.558 3.629 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1C ZINC000017180098 558825128 /nfs/dbraw/zinc/82/51/28/558825128.db2.gz QULFXCSCDKOHJN-LJQANCHMSA-N 0 3 414.527 3.595 50 30 HHEAHN C=CCn1c2cc3c(cc2cc(CNC[C@@H]2COc4ccccc4O2)c1=O)CCC3 ZINC000299774351 558841624 /nfs/dbraw/zinc/84/16/24/558841624.db2.gz CFYWUOVTSUGLCC-OAQYLSRUSA-N 0 3 402.494 3.606 50 30 HHEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000102499395 560812492 /nfs/dbraw/zinc/81/24/92/560812492.db2.gz XCAGSIYBIPABFK-MOBKVPTQSA-N 0 3 422.525 3.849 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000102754494 560825888 /nfs/dbraw/zinc/82/58/88/560825888.db2.gz AKJHXDCXZHCUFZ-WOOAAIBNSA-N 0 3 409.511 3.603 50 30 HHEAHN CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000095249777 568460020 /nfs/dbraw/zinc/46/00/20/568460020.db2.gz KHECAMVEQSCINA-OEAKJJBVSA-N 0 3 413.522 3.754 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000005799476 568734995 /nfs/dbraw/zinc/73/49/95/568734995.db2.gz HXNYJLJXKIDTAB-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000005799476 568734997 /nfs/dbraw/zinc/73/49/97/568734997.db2.gz HXNYJLJXKIDTAB-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 ZINC000004093037 568942426 /nfs/dbraw/zinc/94/24/26/568942426.db2.gz WIZNLMPSCDSPHH-NRFANRHFSA-N 0 3 416.481 3.564 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F ZINC000004312438 568961074 /nfs/dbraw/zinc/96/10/74/568961074.db2.gz ACKGTYQNXZCGIK-SELCWUDQSA-N 0 3 402.491 3.651 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000006620466 569074859 /nfs/dbraw/zinc/07/48/59/569074859.db2.gz PCRJGUIXOBZLAD-MRJHHRETSA-N 0 3 421.541 3.753 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(OC)c1 ZINC000006785187 569121511 /nfs/dbraw/zinc/12/15/11/569121511.db2.gz UVZRRHKSXNXQEN-LFVOPCPISA-N 0 3 414.527 3.520 50 30 HHEAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccc2ccccc21 ZINC000010333651 571300608 /nfs/dbraw/zinc/30/06/08/571300608.db2.gz SVCWEGNXJHCTQR-OAQYLSRUSA-N 0 3 420.900 3.722 50 30 HHEAHN C#Cc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)N3CCCC3)CC2)cc1 ZINC000014969066 962614863 /nfs/dbraw/zinc/61/48/63/962614863.db2.gz SSWPWAOJDKBFQJ-UHFFFAOYSA-N 0 3 418.537 3.956 50 30 HHEAHN C#Cc1ccc(CN2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)cc1 ZINC000011772041 518358496 /nfs/dbraw/zinc/35/84/96/518358496.db2.gz QYPKLFTYHQIYLA-OAQYLSRUSA-N 0 3 420.553 3.994 50 30 HHEAHN C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC1)CC(C)C ZINC000036149189 518993269 /nfs/dbraw/zinc/99/32/69/518993269.db2.gz WGDCRAANSJOHNX-OAQYLSRUSA-N 0 3 413.562 3.963 50 30 HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000032776976 519176511 /nfs/dbraw/zinc/17/65/11/519176511.db2.gz LPCUUYSSRJPRRW-UHFFFAOYSA-N 0 3 413.591 3.840 50 30 HHEAHN COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1 ZINC000048374655 522190473 /nfs/dbraw/zinc/19/04/73/522190473.db2.gz BFBDSPLFHDKWHT-UHFFFAOYSA-N 0 3 417.509 3.621 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008996251 524053886 /nfs/dbraw/zinc/05/38/86/524053886.db2.gz CYIKDXQNKRMINZ-HVESIFNPSA-N 0 3 423.296 3.960 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1 ZINC000020171024 558343347 /nfs/dbraw/zinc/34/33/47/558343347.db2.gz HRANIVDVFLVVDB-IBGZPJMESA-N 0 3 414.527 3.677 50 30 HHEAHN N#Cc1cccc(OCCN2CCC3(C[C@H]3c3nc(-c4cccnc4)no3)CC2)c1 ZINC000071890633 558808019 /nfs/dbraw/zinc/80/80/19/558808019.db2.gz OLRNEOVEDWKVFD-FQEVSTJZSA-N 0 3 401.470 3.652 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000019582237 558937197 /nfs/dbraw/zinc/93/71/97/558937197.db2.gz NXPHRSLOUJZYAJ-QGZVFWFLSA-N 0 3 404.919 3.932 50 30 HHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@@H]12 ZINC000061999333 560565276 /nfs/dbraw/zinc/56/52/76/560565276.db2.gz NMKXSEUZYRAJBJ-IUSCBXDMSA-N 0 3 419.569 3.994 50 30 biogenic HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000005564207 560615668 /nfs/dbraw/zinc/61/56/68/560615668.db2.gz IWAMSGLPRFDPIA-YDJIHCHBSA-N 0 3 414.452 3.728 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000005564207 560615670 /nfs/dbraw/zinc/61/56/70/560615670.db2.gz IWAMSGLPRFDPIA-YDJIHCHBSA-N 0 3 414.452 3.728 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000005576764 560624626 /nfs/dbraw/zinc/62/46/26/560624626.db2.gz PKFFKWUVHJRHLQ-LFVOPCPISA-N 0 3 416.880 3.853 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F ZINC000102506493 560812851 /nfs/dbraw/zinc/81/28/51/560812851.db2.gz KIWMKWFXPQONNA-JBCNATCCSA-N 0 3 422.456 3.945 50 30 HHEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000102705318 560820523 /nfs/dbraw/zinc/82/05/23/560820523.db2.gz DGWFPNGYWHSETL-MOBKVPTQSA-N 0 3 422.525 3.847 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020130000 568589647 /nfs/dbraw/zinc/58/96/47/568589647.db2.gz VYYWZCRPHZRSAB-FQEVSTJZSA-N 0 3 423.469 3.515 50 30 HHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020233288 568595455 /nfs/dbraw/zinc/59/54/55/568595455.db2.gz PKSNSGMOUKYCHQ-NRFANRHFSA-N 0 3 424.472 3.530 50 30 HHEAHN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 ZINC000019137745 568852562 /nfs/dbraw/zinc/85/25/62/568852562.db2.gz WIZNLMPSCDSPHH-OAQYLSRUSA-N 0 3 416.481 3.564 50 30 HHEAHN CCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@H](c3ccccc3C#N)[C@H]2C1 ZINC000230222829 568855980 /nfs/dbraw/zinc/85/59/80/568855980.db2.gz UWBIQIDZAVDLNN-ZWKOTPCHSA-N 0 3 411.431 3.732 50 30 HHEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(C[C@@H]3C(=O)NCc3cccs3)CC2)cc1 ZINC000014992792 569004141 /nfs/dbraw/zinc/00/41/41/569004141.db2.gz KYITYXRWSZYJEZ-JOCHJYFZSA-N 0 3 422.594 3.789 50 30 HHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006621795 569074941 /nfs/dbraw/zinc/07/49/41/569074941.db2.gz MWLJJEHEEZUOFG-MOBKVPTQSA-N 0 3 420.509 3.625 50 30 HHEAHN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(CC3CC3)C4)c2C)c1 ZINC000071890403 557314935 /nfs/dbraw/zinc/31/49/35/557314935.db2.gz KDOSNJQJQVEDGW-UHFFFAOYSA-N 0 3 411.509 3.577 50 30 HHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000004427162 557554521 /nfs/dbraw/zinc/55/45/21/557554521.db2.gz UPZTZUNOZLARFB-QFIPXVFZSA-N 0 3 420.509 3.700 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 ZINC000019938570 558312909 /nfs/dbraw/zinc/31/29/09/558312909.db2.gz XZVCALFZVALXDS-SFHVURJKSA-N 0 3 402.491 3.807 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000019972568 558316305 /nfs/dbraw/zinc/31/63/05/558316305.db2.gz JUCGVMAFKNFEBV-JOCHJYFZSA-N 0 3 422.525 3.842 50 30 HHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1 ZINC000016733203 558802405 /nfs/dbraw/zinc/80/24/05/558802405.db2.gz AYTAUVVWLAWBSQ-OAQYLSRUSA-N 0 3 424.472 3.530 50 30 HHEAHN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000005563573 560619060 /nfs/dbraw/zinc/61/90/60/560619060.db2.gz AYBQUROSPJFBDR-MRJHHRETSA-N 0 3 410.489 3.932 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000005576809 560624766 /nfs/dbraw/zinc/62/47/66/560624766.db2.gz MWBGPLMBQRDKKG-WOOAAIBNSA-N 0 3 416.880 3.853 50 30 HHEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000102499442 560812518 /nfs/dbraw/zinc/81/25/18/560812518.db2.gz CYJQNNARXSIVKS-HOGKFDNTSA-N 0 3 422.525 3.549 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccs1 ZINC000102736621 560821849 /nfs/dbraw/zinc/82/18/49/560821849.db2.gz VWEIUDKNJJKQAZ-LFVOPCPISA-N 0 3 410.495 3.868 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccco1 ZINC000102875274 560830526 /nfs/dbraw/zinc/83/05/26/560830526.db2.gz XGKGCWHQLGFXJV-NHFXJNLRSA-N 0 3 408.454 3.789 50 30 HHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020233226 568595326 /nfs/dbraw/zinc/59/53/26/568595326.db2.gz ZLMKRMZHFQSDFM-NRFANRHFSA-N 0 3 424.472 3.530 50 30 HHEAHN N#CC(C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1 ZINC000008166247 568979755 /nfs/dbraw/zinc/97/97/55/568979755.db2.gz DNKWVGAACVBPHK-HXUWFJFHSA-N 0 3 417.490 3.713 50 30 HHEAHN C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CC)C(=O)N2CCC(C)C ZINC000014538916 569003009 /nfs/dbraw/zinc/00/30/09/569003009.db2.gz CVKOWNVUEWZRLZ-UHFFFAOYSA-N 0 3 413.562 3.916 50 30 HHEAHN O=C(NC[C@H]1CCCN(Cc2ccc(C#CCCO)cc2)C1)c1cc2ccccc2[nH]1 ZINC000014975297 569003940 /nfs/dbraw/zinc/00/39/40/569003940.db2.gz NESNVLUQEHBWEZ-JOCHJYFZSA-N 0 3 415.537 3.544 50 30 HHEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000006785286 569121707 /nfs/dbraw/zinc/12/17/07/569121707.db2.gz ODVADJQHWVWWRA-MRJHHRETSA-N 0 3 424.497 3.608 50 30 HHEAHN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)C1=O ZINC000011911586 962207591 /nfs/dbraw/zinc/20/75/91/962207591.db2.gz QTDILVIYAGWQQB-DEOSSOPVSA-N 0 3 421.545 3.565 50 30 HHEAHN CCN(CC)[C@@H](CNC(=O)/C=C/c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000029787633 520831422 /nfs/dbraw/zinc/83/14/22/520831422.db2.gz XGENHCVRUQHNSG-UDFXALJUSA-N 0 3 407.514 3.810 50 30 HHEAHN CCN(CCC#N)c1ccc(CNC[C@@H]2CN(Cc3ccccc3)CCO2)c(C)c1 ZINC000023731129 520980087 /nfs/dbraw/zinc/98/00/87/520980087.db2.gz UHPHNTTUWVWRCP-RUZDIDTESA-N 0 3 406.574 3.726 50 30 HHEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000009360443 557839742 /nfs/dbraw/zinc/83/97/42/557839742.db2.gz UUMFVQGZXKWPMQ-LJQANCHMSA-N 0 3 414.527 3.675 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1 ZINC000019938571 558312865 /nfs/dbraw/zinc/31/28/65/558312865.db2.gz XZVCALFZVALXDS-GOSISDBHSA-N 0 3 402.491 3.807 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1 ZINC000020149675 558340351 /nfs/dbraw/zinc/34/03/51/558340351.db2.gz IFWKUKCMWMXCTI-SFHVURJKSA-N 0 3 413.543 3.680 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000020171744 558343489 /nfs/dbraw/zinc/34/34/89/558343489.db2.gz VPKNCYJQZFMPOO-SFHVURJKSA-N 0 3 402.491 3.807 50 30 HHEAHN O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102501544 560812666 /nfs/dbraw/zinc/81/26/66/560812666.db2.gz NZRNZQXYJWNAGZ-NHFXJNLRSA-N 0 3 415.405 3.612 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F ZINC000102506501 560812879 /nfs/dbraw/zinc/81/28/79/560812879.db2.gz KIWMKWFXPQONNA-MRJHHRETSA-N 0 3 422.456 3.945 50 30 HHEAHN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102729629 560822233 /nfs/dbraw/zinc/82/22/33/560822233.db2.gz SQEJXHDTOOUEBG-LFVOPCPISA-N 0 3 414.527 3.520 50 30 HHEAHN CN(C)CCCN1C(=O)C(=O)C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000102744059 560823776 /nfs/dbraw/zinc/82/37/76/560823776.db2.gz YEAKMHICROJYOS-MRJHHRETSA-N 0 3 403.482 3.541 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000102744059 560823777 /nfs/dbraw/zinc/82/37/77/560823777.db2.gz YEAKMHICROJYOS-MRJHHRETSA-N 0 3 403.482 3.541 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000020082661 568587577 /nfs/dbraw/zinc/58/75/77/568587577.db2.gz KGWHXPZTOZYKTE-HXUWFJFHSA-N 0 3 423.469 3.515 50 30 HHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020233292 568595384 /nfs/dbraw/zinc/59/53/84/568595384.db2.gz PKSNSGMOUKYCHQ-OAQYLSRUSA-N 0 3 424.472 3.530 50 30 HHEAHN C#Cc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)NC3CC3)CC2)cc1 ZINC000012316040 568995004 /nfs/dbraw/zinc/99/50/04/568995004.db2.gz AJTWRJAWGYTRJY-UHFFFAOYSA-N 0 3 404.510 3.612 50 30 HHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccc(F)c1)C2 ZINC000014536058 569003034 /nfs/dbraw/zinc/00/30/34/569003034.db2.gz KGDWFMPPXASNAS-HXUWFJFHSA-N 0 3 410.537 3.872 50 30 HHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000006419833 569046997 /nfs/dbraw/zinc/04/69/97/569046997.db2.gz KNPPKYBYMYYRGQ-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1)N1CCCC1 ZINC000013022524 569051208 /nfs/dbraw/zinc/05/12/08/569051208.db2.gz WJLGAZPTRLUQMF-RXVVDRJESA-N 0 3 415.497 3.659 50 30 HHEAHN CCOC(=O)C=C(C)NNc1nc(C)cc(Sc2nnc(SCC)s2)n1 ZINC000524732692 569291844 /nfs/dbraw/zinc/29/18/44/569291844.db2.gz JPADHFZLRBGNJK-VCHYOVAHSA-N 0 3 412.566 3.641 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1 ZINC000019973958 520659429 /nfs/dbraw/zinc/65/94/29/520659429.db2.gz TXYAINIHTLZWTG-HXUWFJFHSA-N 0 3 412.486 3.517 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020130003 520660907 /nfs/dbraw/zinc/66/09/07/520660907.db2.gz VYYWZCRPHZRSAB-HXUWFJFHSA-N 0 3 423.469 3.515 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000019972569 558316231 /nfs/dbraw/zinc/31/62/31/558316231.db2.gz JUCGVMAFKNFEBV-QFIPXVFZSA-N 0 3 422.525 3.842 50 30 HHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020029191 558323580 /nfs/dbraw/zinc/32/35/80/558323580.db2.gz XQLVGYLORYBOTQ-OAQYLSRUSA-N 0 3 408.498 3.615 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000020082259 558330907 /nfs/dbraw/zinc/33/09/07/558330907.db2.gz JMBHNVPOUQZHJO-JOCHJYFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000020082259 558330910 /nfs/dbraw/zinc/33/09/10/558330910.db2.gz JMBHNVPOUQZHJO-JOCHJYFZSA-N 0 3 422.525 3.924 50 30 HHEAHN N#Cc1cccc(OCCN2CCC3(C[C@@H]3c3nc(-c4cccnc4)no3)CC2)c1 ZINC000071890632 558808017 /nfs/dbraw/zinc/80/80/17/558808017.db2.gz OLRNEOVEDWKVFD-HXUWFJFHSA-N 0 3 401.470 3.652 50 30 HHEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccco2)cc1 ZINC000017146027 558823938 /nfs/dbraw/zinc/82/39/38/558823938.db2.gz WRJWROULIIGDTG-FQEVSTJZSA-N 0 3 412.486 3.598 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccs1 ZINC000013692896 558856210 /nfs/dbraw/zinc/85/62/10/558856210.db2.gz ZFXGSDWTWIXHCD-LJQANCHMSA-N 0 3 409.511 3.759 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000005446304 560588333 /nfs/dbraw/zinc/58/83/33/560588333.db2.gz VJUQQUCZZOGVMU-MOBKVPTQSA-N 0 3 422.525 3.685 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000005576772 560624580 /nfs/dbraw/zinc/62/45/80/560624580.db2.gz MWBGPLMBQRDKKG-LFVOPCPISA-N 0 3 416.880 3.853 50 30 HHEAHN Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)C2ON1c1ccccc1 ZINC000017888035 560729954 /nfs/dbraw/zinc/72/99/54/560729954.db2.gz JIYBIUMRFZYGLJ-ZLNRFVROSA-N 0 3 409.445 3.918 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000020082657 568587652 /nfs/dbraw/zinc/58/76/52/568587652.db2.gz KGWHXPZTOZYKTE-FQEVSTJZSA-N 0 3 423.469 3.515 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000020150049 568590711 /nfs/dbraw/zinc/59/07/11/568590711.db2.gz JRSIDAZEBIBBIG-NRFANRHFSA-N 0 3 419.481 3.748 50 30 HHEAHN C=CCN(CC=C)Cc1ccc(OC)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1 ZINC000012302586 568994353 /nfs/dbraw/zinc/99/43/53/568994353.db2.gz HLXVLYHLDJSRDJ-QHCPKHFHSA-N 0 3 410.558 3.741 50 30 HHEAHN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1)N1CCCC1 ZINC000013022526 569051250 /nfs/dbraw/zinc/05/12/50/569051250.db2.gz WJLGAZPTRLUQMF-NQIIRXRSSA-N 0 3 415.497 3.659 50 30 HHEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1C ZINC000019928743 558308832 /nfs/dbraw/zinc/30/88/32/558308832.db2.gz PWATYHDCLDEJHB-QFIPXVFZSA-N 0 3 420.509 3.700 50 30 HHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000019938548 558312977 /nfs/dbraw/zinc/31/29/77/558312977.db2.gz RCICREQAZZWWCW-JOCHJYFZSA-N 0 3 420.509 3.781 50 30 HHEAHN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000019956507 558314964 /nfs/dbraw/zinc/31/49/64/558314964.db2.gz XFVNOBYECDIVFG-JOCHJYFZSA-N 0 3 422.525 3.706 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000020130086 558337061 /nfs/dbraw/zinc/33/70/61/558337061.db2.gz KNNPLZDXYHLTHQ-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000020130086 558337063 /nfs/dbraw/zinc/33/70/63/558337063.db2.gz KNNPLZDXYHLTHQ-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)s1 ZINC000020149965 558340261 /nfs/dbraw/zinc/34/02/61/558340261.db2.gz ZLIZLBWTHRPRSU-SFHVURJKSA-N 0 3 413.543 3.598 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000020191839 558344562 /nfs/dbraw/zinc/34/45/62/558344562.db2.gz MLQNLZGLUQDCGN-IBGZPJMESA-N 0 3 413.905 3.655 50 30 HHEAHN COc1cc(C)c(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC ZINC000024804606 568465370 /nfs/dbraw/zinc/46/53/70/568465370.db2.gz 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CCOC(=O)[C@]1(Cc2ccccc2)CCCN(Cc2ccc(C#CCCO)cc2)C1 ZINC000011710707 568992144 /nfs/dbraw/zinc/99/21/44/568992144.db2.gz ZJBJVFHBQXWQQW-SANMLTNESA-N 0 3 405.538 3.809 50 30 HHEAHN C[C@@H]1CN(CC(=O)C(C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@H](C)O1 ZINC000012856227 569011037 /nfs/dbraw/zinc/01/10/37/569011037.db2.gz HTNQLVXWLUWOLH-QQJDTFRXSA-N 0 3 413.587 3.896 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000006785161 569121463 /nfs/dbraw/zinc/12/14/63/569121463.db2.gz KCBUENGQQRYKRM-JBCNATCCSA-N 0 3 424.497 3.608 50 30 HHEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1 ZINC000006785156 569121467 /nfs/dbraw/zinc/12/14/67/569121467.db2.gz ODVADJQHWVWWRA-JBCNATCCSA-N 0 3 424.497 3.608 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000006785300 569121628 /nfs/dbraw/zinc/12/16/28/569121628.db2.gz UVWTWBNDKBMVHP-GHNGSUTGSA-N 0 3 402.491 3.651 50 30 HHEAHN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000002428658 569398817 /nfs/dbraw/zinc/39/88/17/569398817.db2.gz AWDIDFRSAWZOCR-QFIPXVFZSA-N 0 3 418.493 3.855 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1 ZINC000009271011 571244407 /nfs/dbraw/zinc/24/44/07/571244407.db2.gz STYBEVPPYICBFS-JBCNATCCSA-N 0 3 422.456 3.945 50 30 HHEAHN CCN(CC)[C@H](CNC(=O)/C=C\c1ccc(OCC#N)cc1)c1cccc(OC)c1 ZINC000096947472 969060555 /nfs/dbraw/zinc/06/05/55/969060555.db2.gz XGENHCVRUQHNSG-LKAWRWRFSA-N 0 3 407.514 3.810 50 30 HHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccccc1OC)C2 ZINC000014747386 519287482 /nfs/dbraw/zinc/28/74/82/519287482.db2.gz UYVRFWNDVVIMAZ-HXUWFJFHSA-N 0 3 422.573 3.741 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000019929319 558309363 /nfs/dbraw/zinc/30/93/63/558309363.db2.gz TVGACMRCIPLOEY-QFIPXVFZSA-N 0 3 422.525 3.842 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019938706 558313236 /nfs/dbraw/zinc/31/32/36/558313236.db2.gz 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ZINC000019938535 568585894 /nfs/dbraw/zinc/58/58/94/568585894.db2.gz CNRUAAMVDCNHHX-FQEVSTJZSA-N 0 3 412.486 3.517 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000020065837 568587166 /nfs/dbraw/zinc/58/71/66/568587166.db2.gz RVFVSUJONUYXQZ-OAQYLSRUSA-N 0 3 408.498 3.615 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000020065837 568587168 /nfs/dbraw/zinc/58/71/68/568587168.db2.gz RVFVSUJONUYXQZ-OAQYLSRUSA-N 0 3 408.498 3.615 50 30 HHEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000020231991 568595431 /nfs/dbraw/zinc/59/54/31/568595431.db2.gz NSEJRDXFMVDGJM-QFIPXVFZSA-N 0 3 422.525 3.959 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1 ZINC000005799472 568735014 /nfs/dbraw/zinc/73/50/14/568735014.db2.gz DODMOQIXSKEUEV-GHNGSUTGSA-N 0 3 402.878 3.697 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000005799454 568735028 /nfs/dbraw/zinc/73/50/28/568735028.db2.gz 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Cc1noc(C)c1COc1ccc(C(=O)Nc2sc3c(c2C#N)CCNC3)cc1 ZINC000032912135 526521552 /nfs/dbraw/zinc/52/15/52/526521552.db2.gz HNCNDPOMXHUEIF-UHFFFAOYSA-N 0 3 408.483 3.702 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019771570 558280012 /nfs/dbraw/zinc/28/00/12/558280012.db2.gz LAFHBRMEQCPNBT-FQEVSTJZSA-N 0 3 423.469 3.515 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)o1 ZINC000019938574 558312926 /nfs/dbraw/zinc/31/29/26/558312926.db2.gz BXFFEJNHKXGAEO-IBGZPJMESA-N 0 3 400.450 3.647 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F ZINC000019938551 558312931 /nfs/dbraw/zinc/31/29/31/558312931.db2.gz UANQZRPTUDPMQV-SFHVURJKSA-N 0 3 402.491 3.807 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000020135424 558337539 /nfs/dbraw/zinc/33/75/39/558337539.db2.gz QWXBHSZIKLACCW-LJQANCHMSA-N 0 3 413.905 3.655 50 30 HHEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12 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/nfs/dbraw/zinc/96/10/85/568961085.db2.gz MKUQWGZGVRPEMM-LFVOPCPISA-N 0 3 414.527 3.520 50 30 HHEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(C[C@H]3C(=O)NCc3cccs3)CC2)cc1 ZINC000014992794 569004153 /nfs/dbraw/zinc/00/41/53/569004153.db2.gz KYITYXRWSZYJEZ-QFIPXVFZSA-N 0 3 422.594 3.789 50 30 HHEAHN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000002428105 569007428 /nfs/dbraw/zinc/00/74/28/569007428.db2.gz VVQGOXMRSUNUTM-QFIPXVFZSA-N 0 3 418.493 3.855 50 30 HHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1 ZINC000006187951 569029620 /nfs/dbraw/zinc/02/96/20/569029620.db2.gz ZVENKOMLDUDXOH-JBCNATCCSA-N 0 3 424.497 3.526 50 30 HHEAHN CCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@@H]2C1 ZINC000137096428 569050657 /nfs/dbraw/zinc/05/06/57/569050657.db2.gz UWBIQIDZAVDLNN-MSOLQXFVSA-N 0 3 411.431 3.732 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F ZINC000006785271 569121631 /nfs/dbraw/zinc/12/16/31/569121631.db2.gz 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C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020231546 568595516 /nfs/dbraw/zinc/59/55/16/568595516.db2.gz NTOMYKJIJYWKLM-JOCHJYFZSA-N 0 3 420.509 3.781 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Cl)c1 ZINC000020502043 568619461 /nfs/dbraw/zinc/61/94/61/568619461.db2.gz QHDRAWZWCDRELL-LJQANCHMSA-N 0 3 413.905 3.655 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000005979258 568833892 /nfs/dbraw/zinc/83/38/92/568833892.db2.gz DSXKAAYYAWRREX-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000005979258 568833893 /nfs/dbraw/zinc/83/38/93/568833893.db2.gz DSXKAAYYAWRREX-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@H](c3ccccc3C#N)[C@@H]2C1 ZINC000230222823 568855959 /nfs/dbraw/zinc/85/59/59/568855959.db2.gz UWBIQIDZAVDLNN-QZTJIDSGSA-N 0 3 411.431 3.732 50 30 HHEAHN N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 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Cc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)CC1 ZINC000019227105 569017873 /nfs/dbraw/zinc/01/78/73/569017873.db2.gz MJUQZRRGXRQGCQ-SANMLTNESA-N 0 3 417.597 3.516 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1 ZINC000013127714 569211390 /nfs/dbraw/zinc/21/13/90/569211390.db2.gz FHWVCUAPFRIXOF-IBGZPJMESA-N 0 3 413.905 3.655 50 30 HHEAHN C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 ZINC000014751036 962568241 /nfs/dbraw/zinc/56/82/41/962568241.db2.gz USSFPEFTWVBLKJ-QGZVFWFLSA-N 0 3 421.570 3.542 50 30 HHEAHN O=C(C#Cc1ccccc1)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 ZINC000014997939 962621086 /nfs/dbraw/zinc/62/10/86/962621086.db2.gz SUNYFEDBMDDAKD-QFIPXVFZSA-N 0 3 406.501 3.507 50 30 HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(CC)c1 ZINC000032777038 519177602 /nfs/dbraw/zinc/17/76/02/519177602.db2.gz PCTXBPSTLBSDJM-UHFFFAOYSA-N 0 3 413.591 3.786 50 30 HHEAHN Cc1ccc(C(=O)NCC(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000041550401 526155009 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423.509 3.927 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000004310770 568960738 /nfs/dbraw/zinc/96/07/38/568960738.db2.gz JXHFYAUIYGHZJB-YDJIHCHBSA-N 0 3 414.452 3.728 50 30 HHEAHN CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCCN(CCCc2ccccc2)C1 ZINC000012199902 568993938 /nfs/dbraw/zinc/99/39/38/568993938.db2.gz SEDWPMFHUSRMOU-RUZDIDTESA-N 0 3 418.581 3.978 50 30 HHEAHN C=CCC(O)(CC=C)CNCc1c(C(=O)N2CCCCCC2)nc2cc(C)ccn21 ZINC000012317678 568994596 /nfs/dbraw/zinc/99/45/96/568994596.db2.gz UGVCCARVYCWBKL-UHFFFAOYSA-N 0 3 410.562 3.632 50 30 HHEAHN Cn1cc(CN2CCCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000170607418 569244647 /nfs/dbraw/zinc/24/46/47/569244647.db2.gz IAEQOVJAOLYKPG-UHFFFAOYSA-N 0 3 413.569 3.828 50 30 HHEAHN C#CCOC[C@H](O)CN(Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035840872 518313721 /nfs/dbraw/zinc/31/37/21/518313721.db2.gz BECMHTJZDPGMSK-RUZDIDTESA-N 0 3 424.585 3.938 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1 ZINC000019938536 520656495 /nfs/dbraw/zinc/65/64/95/520656495.db2.gz CNRUAAMVDCNHHX-HXUWFJFHSA-N 0 3 412.486 3.517 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000019938569 558312957 /nfs/dbraw/zinc/31/29/57/558312957.db2.gz KBZJXSSOQPMDMO-HXUWFJFHSA-N 0 3 414.452 3.885 50 30 HHEAHN CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019999662 558317843 /nfs/dbraw/zinc/31/78/43/558317843.db2.gz GEEQWWIMIJYQHE-HXUWFJFHSA-N 0 3 412.486 3.517 50 30 HHEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020057404 558328700 /nfs/dbraw/zinc/32/87/00/558328700.db2.gz VQFPVNFMNZPYBV-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CN1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)cc2C1 ZINC000020064665 558330386 /nfs/dbraw/zinc/33/03/86/558330386.db2.gz KWKACKMNLYLFHJ-UHFFFAOYSA-N 0 3 422.432 3.571 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000020219591 558348626 /nfs/dbraw/zinc/34/86/26/558348626.db2.gz ROOSCWBNFNFLNQ-OAQYLSRUSA-N 0 3 421.541 3.909 50 30 HHEAHN Cc1nc(C2=C(N)N(CCC3CCN(Cc4ccccc4)CC3)CC2=O)sc1C ZINC000013723747 558583369 /nfs/dbraw/zinc/58/33/69/558583369.db2.gz OHYLXIJSVBIVPT-UHFFFAOYSA-N 0 3 410.587 3.574 50 30 HHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005799208 568734727 /nfs/dbraw/zinc/73/47/27/568734727.db2.gz SQNJDPRAMAAADH-MOBKVPTQSA-N 0 3 422.525 3.802 50 30 HHEAHN CCCN1CC=C2C(N)=C(C(F)(F)F)C(C#N)(C#N)[C@@H](c3ccccc3C#N)[C@H]2C1 ZINC000137096471 568829196 /nfs/dbraw/zinc/82/91/96/568829196.db2.gz UWBIQIDZAVDLNN-ROUUACIJSA-N 0 3 411.431 3.732 50 30 HHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)c1 ZINC000059415290 568953096 /nfs/dbraw/zinc/95/30/96/568953096.db2.gz WXTWEPYEQCZEHU-KJGALXHASA-N 0 3 424.585 3.644 50 30 biogenic HHEAHN CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000012704457 568995714 /nfs/dbraw/zinc/99/57/14/568995714.db2.gz GIHZRZVDUBPPDP-XMMPIXPASA-N 0 3 416.565 3.513 50 30 HHEAHN CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3ccccc3Cl)CC2)cc1 ZINC000014883447 569003807 /nfs/dbraw/zinc/00/38/07/569003807.db2.gz MRMYSAZEHROYRR-UHFFFAOYSA-N 0 3 410.945 3.697 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1 ZINC000006785251 569121501 /nfs/dbraw/zinc/12/15/01/569121501.db2.gz JOEBFWONYZPGJQ-GHNGSUTGSA-N 0 3 413.543 3.523 50 30 HHEAHN N#Cc1ccc(CN2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc1 ZINC000069778026 571244345 /nfs/dbraw/zinc/24/43/45/571244345.db2.gz NSJBDNCLNJTWMY-DEOSSOPVSA-N 0 3 409.574 3.968 50 30 HHEAHN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)C1=O ZINC000011911587 518603719 /nfs/dbraw/zinc/60/37/19/518603719.db2.gz QTDILVIYAGWQQB-XMMPIXPASA-N 0 3 421.545 3.565 50 30 HHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000033511349 520471164 /nfs/dbraw/zinc/47/11/64/520471164.db2.gz RUWQUELBNHEGCV-FQEVSTJZSA-N 0 3 412.486 3.598 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C ZINC000017138715 558823771 /nfs/dbraw/zinc/82/37/71/558823771.db2.gz LSTMSMOZSLBELZ-OAQYLSRUSA-N 0 3 408.498 3.534 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1C ZINC000017180099 558825132 /nfs/dbraw/zinc/82/51/32/558825132.db2.gz QULFXCSCDKOHJN-IBGZPJMESA-N 0 3 414.527 3.595 50 30 HHEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000018355211 558835673 /nfs/dbraw/zinc/83/56/73/558835673.db2.gz JFLDDMPVAHDIRG-OAQYLSRUSA-N 0 3 408.498 3.534 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000005576776 560624603 /nfs/dbraw/zinc/62/46/03/560624603.db2.gz JUOPXULQDPTYPQ-LFVOPCPISA-N 0 3 416.880 3.853 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000020103385 568587892 /nfs/dbraw/zinc/58/78/92/568587892.db2.gz GGBTYDZGMGSMEC-FQEVSTJZSA-N 0 3 423.469 3.515 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000020135430 568589941 /nfs/dbraw/zinc/58/99/41/568589941.db2.gz HRPCARBJXGVSEC-OAQYLSRUSA-N 0 3 419.481 3.748 50 30 HHEAHN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020133059 568589954 /nfs/dbraw/zinc/58/99/54/568589954.db2.gz FEFJQYKHKNUXER-NRFANRHFSA-N 0 3 404.466 3.881 50 30 HHEAHN N#Cc1ccc(CN2CCCN(Cc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 ZINC000021406988 568699824 /nfs/dbraw/zinc/69/98/24/568699824.db2.gz CSWQUGXMWCHVJC-UHFFFAOYSA-N 0 3 402.542 3.502 50 30 HHEAHN N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1 ZINC000096309717 568724208 /nfs/dbraw/zinc/72/42/08/568724208.db2.gz PBVKWGFEOJYNTP-UHFFFAOYSA-N 0 3 414.513 3.807 50 30 biogenic HHEAHN Cc1ccc([C@@H](C)NC(=O)CON=C(N)c2cccc(CN3CCCCC3)c2)cc1C ZINC000058005290 568874660 /nfs/dbraw/zinc/87/46/60/568874660.db2.gz XYIZVDYLIZDBTK-HXUWFJFHSA-N 0 3 422.573 3.804 50 30 HHEAHN CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCN(CCCc3ccccc3)C2)c1 ZINC000011934404 568992617 /nfs/dbraw/zinc/99/26/17/568992617.db2.gz HBWXHAVAUFTDIG-XMMPIXPASA-N 0 3 404.554 3.636 50 30 HHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000006149717 569015088 /nfs/dbraw/zinc/01/50/88/569015088.db2.gz GYXJYKMCHBFJSW-LJQANCHMSA-N 0 3 410.426 3.982 50 30 HHEAHN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1)N1CCCC1 ZINC000013022522 569051227 /nfs/dbraw/zinc/05/12/27/569051227.db2.gz WJLGAZPTRLUQMF-WIYYLYMNSA-N 0 3 415.497 3.659 50 30 HHEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000006787070 569121901 /nfs/dbraw/zinc/12/19/01/569121901.db2.gz DASFBFOYIRVUEC-HOGKFDNTSA-N 0 3 420.509 3.625 50 30 HHEAHN CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(C)ccc2C)CC1 ZINC000008683045 571101311 /nfs/dbraw/zinc/10/13/11/571101311.db2.gz JDBPCKXPZLGFFN-UHFFFAOYSA-N 0 3 406.596 3.705 50 30 HHEAHN CCN(CCC#N)c1ccc(CNCc2ccccc2CN2CCOCC2)c(C)c1 ZINC000008726630 571108582 /nfs/dbraw/zinc/10/85/82/571108582.db2.gz MPVUSABGBCVEHD-UHFFFAOYSA-N 0 3 406.574 3.857 50 30 HHEAHN C#CCOC[C@@H](O)CN(Cc1cccn1Cc1cccc(OC)c1)CC1CCCCC1 ZINC000035840870 518305217 /nfs/dbraw/zinc/30/52/17/518305217.db2.gz BECMHTJZDPGMSK-VWLOTQADSA-N 0 3 424.585 3.938 50 30 HHEAHN CN(C)c1ccc([C@H]2C3=C(CCCC3=O)NC3=N[C@H](c4ccccc4Cl)NN32)cc1 ZINC000032818806 522250026 /nfs/dbraw/zinc/25/00/26/522250026.db2.gz OULVUZNVEYEONB-VXKWHMMOSA-N 0 3 421.932 3.932 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccnc1 ZINC000019999102 558317452 /nfs/dbraw/zinc/31/74/52/558317452.db2.gz BMZDCMMEFDXBKS-NRFANRHFSA-N 0 3 407.514 3.619 50 30 HHEAHN CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019999601 558317834 /nfs/dbraw/zinc/31/78/34/558317834.db2.gz YBNUCSISLMRXEE-IBGZPJMESA-N 0 3 414.527 3.677 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000020119883 558337049 /nfs/dbraw/zinc/33/70/49/558337049.db2.gz CLIHBQOQPPOJSH-HXUWFJFHSA-N 0 3 414.452 3.885 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000020119883 558337051 /nfs/dbraw/zinc/33/70/51/558337051.db2.gz CLIHBQOQPPOJSH-HXUWFJFHSA-N 0 3 414.452 3.885 50 30 HHEAHN CC(C)c1ccccc1OC[C@H](O)CN1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000022931253 558359442 /nfs/dbraw/zinc/35/94/42/558359442.db2.gz IZRJKPZQSXFSKK-HSZRJFAPSA-N 0 3 407.558 3.629 50 30 HHEAHN COc1ccc2c(c1OCc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000015414919 558739243 /nfs/dbraw/zinc/73/92/43/558739243.db2.gz IHSQOOFCCVNVIB-KYTVRQNUSA-N 0 3 419.521 3.892 50 30 biogenic HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1 ZINC000013692895 558856087 /nfs/dbraw/zinc/85/60/87/558856087.db2.gz ZFXGSDWTWIXHCD-IBGZPJMESA-N 0 3 409.511 3.759 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 ZINC000019582234 558937085 /nfs/dbraw/zinc/93/70/85/558937085.db2.gz NXPHRSLOUJZYAJ-KRWDZBQOSA-N 0 3 404.919 3.932 50 30 HHEAHN COc1ccc(/C=C2\Oc3cc(OCCN4CCCC[C@H]4CCO)ccc3C2=O)cc1 ZINC000011865137 559263565 /nfs/dbraw/zinc/26/35/65/559263565.db2.gz RJOJYNCFEONWSD-UZXDDYOISA-N 0 3 423.509 3.927 50 30 HHEAHN CN(C)CCCN1C(=O)C(=O)C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000102744054 560823812 /nfs/dbraw/zinc/82/38/12/560823812.db2.gz YEAKMHICROJYOS-JBCNATCCSA-N 0 3 403.482 3.541 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000102744054 560823813 /nfs/dbraw/zinc/82/38/13/560823813.db2.gz YEAKMHICROJYOS-JBCNATCCSA-N 0 3 403.482 3.541 50 30 HHEAHN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)C[C@H](C)O1 ZINC000012416236 560884530 /nfs/dbraw/zinc/88/45/30/560884530.db2.gz HJECZIZLOJKVJV-SCTDSRPQSA-N 0 3 416.481 3.594 50 30 HHEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)s1 ZINC000020295275 569018740 /nfs/dbraw/zinc/01/87/40/569018740.db2.gz QNIQHXAMKJLEOB-JOCHJYFZSA-N 0 3 423.626 3.657 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006621789 569074921 /nfs/dbraw/zinc/07/49/21/569074921.db2.gz MWLJJEHEEZUOFG-HOGKFDNTSA-N 0 3 420.509 3.625 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000006785130 569121488 /nfs/dbraw/zinc/12/14/88/569121488.db2.gz SNBXACOJHQFGEI-JBCNATCCSA-N 0 3 419.481 3.591 50 30 HHEAHN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006813301 569136771 /nfs/dbraw/zinc/13/67/71/569136771.db2.gz NPKRVQQDCBBTMC-YDJIHCHBSA-N 0 3 408.454 3.708 50 30 HHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1 ZINC000082051442 569403168 /nfs/dbraw/zinc/40/31/68/569403168.db2.gz WXTWEPYEQCZEHU-WIAZEZMVSA-N 0 3 424.585 3.644 50 30 biogenic HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1 ZINC000009271013 571244389 /nfs/dbraw/zinc/24/43/89/571244389.db2.gz STYBEVPPYICBFS-MRJHHRETSA-N 0 3 422.456 3.945 50 30 HHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020057406 558328713 /nfs/dbraw/zinc/32/87/13/558328713.db2.gz VQFPVNFMNZPYBV-JOCHJYFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1OC ZINC000020135632 558337565 /nfs/dbraw/zinc/33/75/65/558337565.db2.gz IVMLKAHUIIRWIC-IBGZPJMESA-N 0 3 414.527 3.677 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)cc1 ZINC000020171026 558343396 /nfs/dbraw/zinc/34/33/96/558343396.db2.gz HRANIVDVFLVVDB-LJQANCHMSA-N 0 3 414.527 3.677 50 30 HHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1 ZINC000005529531 560605834 /nfs/dbraw/zinc/60/58/34/560605834.db2.gz YJUDYOPKUHFMAL-BHIFYINESA-N 0 3 413.408 3.748 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005576802 560624619 /nfs/dbraw/zinc/62/46/19/560624619.db2.gz PKFFKWUVHJRHLQ-WOOAAIBNSA-N 0 3 416.880 3.853 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313328 560791463 /nfs/dbraw/zinc/79/14/63/560791463.db2.gz GREIDRLRZQLTDB-HOGKFDNTSA-N 0 3 420.509 3.543 50 30 HHEAHN N#Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@@H]3C2=O)cc1 ZINC000102764311 560825088 /nfs/dbraw/zinc/82/50/88/560825088.db2.gz YJUDYOPKUHFMAL-FDFHNCONSA-N 0 3 413.408 3.748 50 30 HHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1 ZINC000105380165 560871355 /nfs/dbraw/zinc/87/13/55/560871355.db2.gz JMGOFRBCTALPQQ-QQPPOQDXSA-N 0 3 424.585 3.642 50 30 biogenic HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000006787098 568459365 /nfs/dbraw/zinc/45/93/65/568459365.db2.gz IGLAAEFACNLALZ-GROYHEBESA-N 0 3 404.919 3.775 50 30 HHEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1 ZINC000020150012 568590693 /nfs/dbraw/zinc/59/06/93/568590693.db2.gz XXBZKGLGKONJFY-NRFANRHFSA-N 0 3 408.498 3.534 50 30 HHEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1 ZINC000020264973 568596506 /nfs/dbraw/zinc/59/65/06/568596506.db2.gz JAVREWLSDRMKRB-NRFANRHFSA-N 0 3 424.497 3.765 50 30 HHEAHN CC(C)[C@](C)(C#N)NC(=O)CN[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012773 568685030 /nfs/dbraw/zinc/68/50/30/568685030.db2.gz HRIFSRQVBUIOMG-UNMCSNQZSA-N 0 3 406.521 3.524 50 30 HHEAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)c1 ZINC000059415293 568953235 /nfs/dbraw/zinc/95/32/35/568953235.db2.gz WXTWEPYEQCZEHU-MOHLLJBMSA-N 0 3 424.585 3.644 50 30 biogenic HHEAHN C=CCN(CC=C)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn21 ZINC000011934406 568992692 /nfs/dbraw/zinc/99/26/92/568992692.db2.gz MROUFXFJBVILBF-UHFFFAOYSA-N 0 3 421.589 3.599 50 30 HHEAHN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000006149730 569015122 /nfs/dbraw/zinc/01/51/22/569015122.db2.gz GYXJYKMCHBFJSW-IBGZPJMESA-N 0 3 410.426 3.982 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@H]1c1ccc(OC)cc1 ZINC000097553134 969161252 /nfs/dbraw/zinc/16/12/52/969161252.db2.gz ROKDICXTQCPVBQ-OTDUKCBNSA-N 0 3 424.497 3.608 50 30 HHEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000004427163 557554467 /nfs/dbraw/zinc/55/44/67/557554467.db2.gz UPZTZUNOZLARFB-JOCHJYFZSA-N 0 3 420.509 3.700 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1 ZINC000019973956 558317095 /nfs/dbraw/zinc/31/70/95/558317095.db2.gz TXYAINIHTLZWTG-FQEVSTJZSA-N 0 3 412.486 3.517 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccncc1 ZINC000019999096 558317565 /nfs/dbraw/zinc/31/75/65/558317565.db2.gz QUGLXIBBMHLJQJ-NRFANRHFSA-N 0 3 407.514 3.619 50 30 HHEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000005565242 560615940 /nfs/dbraw/zinc/61/59/40/560615940.db2.gz KWJLPMPHUTVPLL-HOGKFDNTSA-N 0 3 422.525 3.767 50 30 HHEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000018159341 560780196 /nfs/dbraw/zinc/78/01/96/560780196.db2.gz JIWGPJBRVVFNPO-NRFANRHFSA-N 0 3 408.498 3.615 50 30 HHEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1 ZINC000102550551 560817903 /nfs/dbraw/zinc/81/79/03/560817903.db2.gz FXWHBDDKBBMUHR-WOOAAIBNSA-N 0 3 414.527 3.519 50 30 HHEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000102864260 560832481 /nfs/dbraw/zinc/83/24/81/560832481.db2.gz FTLZGDLYMYAWNJ-HOGKFDNTSA-N 0 3 422.525 3.685 50 30 HHEAHN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1 ZINC000004312965 568961374 /nfs/dbraw/zinc/96/13/74/568961374.db2.gz KHMOANOOPDOELL-JFIYKMOQSA-N 0 3 408.502 3.726 50 30 HHEAHN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@@H]3CCCN3CC)c(C)c12 ZINC000008764887 568983474 /nfs/dbraw/zinc/98/34/74/568983474.db2.gz JDICKYOKQGYCEM-SFHVURJKSA-N 0 3 412.530 3.508 50 30 biogenic HHEAHN C=C(Cl)Cn1c2cc(C)ccc2cc(CNC[C@H]2COc3ccccc3O2)c1=O ZINC000012331938 568994929 /nfs/dbraw/zinc/99/49/29/568994929.db2.gz VIVPQTBYQYRWGF-IBGZPJMESA-N 0 3 410.901 3.992 50 30 HHEAHN CN(C(=O)c1ccc(C#CC(C)(C)O)cc1)[C@H]1CCCN(C2Cc3ccccc3C2)C1 ZINC000012704463 568995740 /nfs/dbraw/zinc/99/57/40/568995740.db2.gz GIHZRZVDUBPPDP-DEOSSOPVSA-N 0 3 416.565 3.513 50 30 HHEAHN Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)C2ON1c1ccccc1 ZINC000137590469 569033029 /nfs/dbraw/zinc/03/30/29/569033029.db2.gz JIYBIUMRFZYGLJ-YTFSRNRJSA-N 0 3 409.445 3.918 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000006785268 569121624 /nfs/dbraw/zinc/12/16/24/569121624.db2.gz NGVZFDUTFPMPSA-MRJHHRETSA-N 0 3 419.481 3.591 50 30 HHEAHN N#CC(C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1nc2ccccc2s1 ZINC000069814597 571245639 /nfs/dbraw/zinc/24/56/39/571245639.db2.gz JMZGLZDTOFPSLS-HNNXBMFYSA-N 0 3 401.455 3.531 50 30 HHEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(F)ccc1F ZINC000032777058 519176817 /nfs/dbraw/zinc/17/68/17/519176817.db2.gz LRUWVNBDRGRWBO-UHFFFAOYSA-N 0 3 421.517 3.502 50 30 HHEAHN CCN(CCC#N)c1ccc(CNC[C@H]2CN(Cc3ccccc3)CCO2)c(C)c1 ZINC000023731131 520979292 /nfs/dbraw/zinc/97/92/92/520979292.db2.gz UHPHNTTUWVWRCP-VWLOTQADSA-N 0 3 406.574 3.726 50 30 HHEAHN O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000017950037 526269043 /nfs/dbraw/zinc/26/90/43/526269043.db2.gz IIXUZCQCXQMGAA-FQEVSTJZSA-N 0 3 415.405 3.768 50 30 HHEAHN COc1ccc2c(c1OCc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@@H]1C=C(OC)C(=O)C3 ZINC000015414921 558739225 /nfs/dbraw/zinc/73/92/25/558739225.db2.gz IHSQOOFCCVNVIB-UNVFRBQDSA-N 0 3 419.521 3.892 50 30 biogenic HHEAHN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000005298044 560562426 /nfs/dbraw/zinc/56/24/26/560562426.db2.gz KJIUIWMPLJPAED-YPAWHYETSA-N 0 3 413.408 3.748 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 ZINC000005576774 560624571 /nfs/dbraw/zinc/62/45/71/560624571.db2.gz NEHGCBBCMAIWGZ-GROYHEBESA-N 0 3 404.919 3.775 50 30 HHEAHN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1 ZINC000012416235 560884589 /nfs/dbraw/zinc/88/45/89/560884589.db2.gz HJECZIZLOJKVJV-LMMKCTJWSA-N 0 3 416.481 3.594 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)C=Cc2ccco2)[C@@H]1c1ccc(OC)cc1 ZINC000020218956 568594885 /nfs/dbraw/zinc/59/48/85/568594885.db2.gz ROKDICXTQCPVBQ-GNNUASRNSA-N 0 3 424.497 3.608 50 30 HHEAHN CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012774 568685222 /nfs/dbraw/zinc/68/52/22/568685222.db2.gz HRIFSRQVBUIOMG-IFMALSPDSA-N 0 3 406.521 3.524 50 30 HHEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005799197 568734770 /nfs/dbraw/zinc/73/47/70/568734770.db2.gz SQNJDPRAMAAADH-HOGKFDNTSA-N 0 3 422.525 3.802 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 ZINC000004312435 568961119 /nfs/dbraw/zinc/96/11/19/568961119.db2.gz MKUQWGZGVRPEMM-WOOAAIBNSA-N 0 3 414.527 3.520 50 30 HHEAHN C=C(C)[C@@H]1CC=C(CN2CCC3(CC[C@H](CNC(=O)C4CCOCC4)O3)CC2)CC1 ZINC000011788360 568992240 /nfs/dbraw/zinc/99/22/40/568992240.db2.gz JTXBUNKAQLIIHS-FYYLOGMGSA-N 0 3 416.606 3.845 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000020171500 520655937 /nfs/dbraw/zinc/65/59/37/520655937.db2.gz LQTGBYRXOJHDFC-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000020171500 520655947 /nfs/dbraw/zinc/65/59/47/520655947.db2.gz LQTGBYRXOJHDFC-QFIPXVFZSA-N 0 3 422.525 3.924 50 30 HHEAHN COc1cccc(-n2c(C)cc(C(=O)C(C#N)c3nnc4n3CCCCC4)c2C)c1 ZINC000054726837 525747439 /nfs/dbraw/zinc/74/74/39/525747439.db2.gz BSAZQKJQQFUTQI-HXUWFJFHSA-N 0 3 403.486 3.911 50 30 HHEAHN O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000018057736 558830207 /nfs/dbraw/zinc/83/02/07/558830207.db2.gz IIXUZCQCXQMGAA-HXUWFJFHSA-N 0 3 415.405 3.768 50 30 HHEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000005408360 560583503 /nfs/dbraw/zinc/58/35/03/560583503.db2.gz HAJSCWWFQYTTSQ-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000005408360 560583504 /nfs/dbraw/zinc/58/35/04/560583504.db2.gz HAJSCWWFQYTTSQ-MOBKVPTQSA-N 0 3 422.525 3.767 50 30 HHEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000005576815 560624756 /nfs/dbraw/zinc/62/47/56/560624756.db2.gz JUOPXULQDPTYPQ-WOOAAIBNSA-N 0 3 416.880 3.853 50 30 HHEAHN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374286 560810673 /nfs/dbraw/zinc/81/06/73/560810673.db2.gz FZJMWWRESAYDCF-MOBKVPTQSA-N 0 3 422.525 3.847 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1 ZINC000020188399 568593321 /nfs/dbraw/zinc/59/33/21/568593321.db2.gz OKHOYBWEGHROIB-IBGZPJMESA-N 0 3 414.527 3.677 50 30 HHEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccco3)oc21 ZINC000020219427 568595000 /nfs/dbraw/zinc/59/50/00/568595000.db2.gz XYWRGUTVPXKZIH-IBGZPJMESA-N 0 3 424.453 3.564 50 30 HHEAHN N#CC(C(=O)Cc1csc2ccc(Br)cc12)C(=O)Nc1ccccn1 ZINC000225472357 568641082 /nfs/dbraw/zinc/64/10/82/568641082.db2.gz HVTVLJWRYVAHNE-CQSZACIVSA-N 0 3 414.284 3.949 50 30 HHEAHN CC(C)[C@](C)(C#N)NC(=O)CN[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000096012775 568685080 /nfs/dbraw/zinc/68/50/80/568685080.db2.gz HRIFSRQVBUIOMG-IRLDBZIGSA-N 0 3 406.521 3.524 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1 ZINC000005799446 568735055 /nfs/dbraw/zinc/73/50/55/568735055.db2.gz DODMOQIXSKEUEV-SELCWUDQSA-N 0 3 402.878 3.697 50 30 HHEAHN C=CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1OCC ZINC000008254472 568978326 /nfs/dbraw/zinc/97/83/26/568978326.db2.gz SFZQKSIUZSRXQL-UHFFFAOYSA-N 0 3 411.531 3.508 50 30 HHEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccccc1F)C2 ZINC000014743120 569003588 /nfs/dbraw/zinc/00/35/88/569003588.db2.gz XZWFLQWJNGPCND-LJQANCHMSA-N 0 3 410.537 3.872 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1 ZINC000006785263 569121699 /nfs/dbraw/zinc/12/16/99/569121699.db2.gz SNBXACOJHQFGEI-MRJHHRETSA-N 0 3 419.481 3.591 50 30 HHEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F ZINC000006785327 569121749 /nfs/dbraw/zinc/12/17/49/569121749.db2.gz ACKGTYQNXZCGIK-GHNGSUTGSA-N 0 3 402.491 3.651 50 30 HHEAHN CCN1CCN([C@H](C)CNc2oc(Cc3cccc4ccccc43)nc2C#N)CC1 ZINC000526052261 569239806 /nfs/dbraw/zinc/23/98/06/569239806.db2.gz MAIRASUOZNDXJQ-GOSISDBHSA-N 0 3 403.530 3.728 50 30 HHEAHN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000002428659 569398803 /nfs/dbraw/zinc/39/88/03/569398803.db2.gz AWDIDFRSAWZOCR-JOCHJYFZSA-N 0 3 418.493 3.855 50 30 HHEAHN CN1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)cc2C1 ZINC000019852661 569431100 /nfs/dbraw/zinc/43/11/00/569431100.db2.gz OSBFGPOOCHZKQR-UHFFFAOYSA-N 0 3 407.326 3.979 50 30 HHEAHN