smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccccc1OC ZINC000032777015 519177790 /nfs/dbraw/zinc/17/77/90/519177790.db2.gz UNXVZEOOQGHPGW-UHFFFAOYSA-N 0 3 415.563 3.232 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1 ZINC000013691941 524054833 /nfs/dbraw/zinc/05/48/33/524054833.db2.gz WYVRURKVNDGMJY-HXUWFJFHSA-N 0 3 404.470 3.093 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C ZINC000000922170 557119527 /nfs/dbraw/zinc/11/95/27/557119527.db2.gz VPVGJIIWVPGIPO-HXUWFJFHSA-N 0 3 412.461 3.283 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000019928143 558308569 /nfs/dbraw/zinc/30/85/69/558308569.db2.gz STQYUKJXWMPITA-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020057686 558329037 /nfs/dbraw/zinc/32/90/37/558329037.db2.gz KQMKOOVXPOTFPG-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020229206 558349871 /nfs/dbraw/zinc/34/98/71/558349871.db2.gz QVBBYZXVQNJNCI-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020230457 558350186 /nfs/dbraw/zinc/35/01/86/558350186.db2.gz SISCMRJTOSCCCS-NRFANRHFSA-N 0 3 406.482 3.391 50 30 HGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020264776 558352403 /nfs/dbraw/zinc/35/24/03/558352403.db2.gz XPELIZIFTLZBHY-HXUWFJFHSA-N 0 3 410.470 3.374 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccn1 ZINC000013719371 558859356 /nfs/dbraw/zinc/85/93/56/558859356.db2.gz LJYDVBYPBDFQEN-HXUWFJFHSA-N 0 3 404.470 3.093 50 30 HGEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000013724750 558860312 /nfs/dbraw/zinc/86/03/12/558860312.db2.gz ALWKFNFLXLNWTP-OAQYLSRUSA-N 0 3 424.545 3.300 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000005408694 560583768 /nfs/dbraw/zinc/58/37/68/560583768.db2.gz UZCOARYBSKOFJR-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000102541445 560814504 /nfs/dbraw/zinc/81/45/04/560814504.db2.gz JRIBFSJBJJJQLD-INYZNFKRSA-N 0 3 414.439 3.257 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102737012 560824508 /nfs/dbraw/zinc/82/45/08/560824508.db2.gz CAVQMLBRGZRQSX-SELCWUDQSA-N 0 3 416.909 3.053 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl ZINC000102879944 560833703 /nfs/dbraw/zinc/83/37/03/560833703.db2.gz PXDUVJPJNYNFSP-SELCWUDQSA-N 0 3 418.877 3.315 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccn1 ZINC000020228849 568595203 /nfs/dbraw/zinc/59/52/03/568595203.db2.gz FXNNKXXUBFYPNW-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020357538 568600261 /nfs/dbraw/zinc/60/02/61/568600261.db2.gz LPJXHGNMKDIQPI-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(OC)cc1 ZINC000020502113 568619587 /nfs/dbraw/zinc/61/95/87/568619587.db2.gz HJOYYNBTIPKYTC-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)s1 ZINC000004312426 568961038 /nfs/dbraw/zinc/96/10/38/568961038.db2.gz DDPZDPCSJLQDQT-QGZVFWFLSA-N 0 3 417.506 3.429 50 30 HGEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006294698 569038223 /nfs/dbraw/zinc/03/82/23/569038223.db2.gz OEPPGWXBVHIKDE-MRJHHRETSA-N 0 3 421.497 3.020 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000006621788 569074930 /nfs/dbraw/zinc/07/49/30/569074930.db2.gz DUHWSQDJRQJEPU-JBCNATCCSA-N 0 3 421.497 3.020 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)s1 ZINC000006813208 569136757 /nfs/dbraw/zinc/13/67/57/569136757.db2.gz JJRFCWBXNLVLHY-GHNGSUTGSA-N 0 3 413.543 3.442 50 30 HGEAHN CN1CC[C@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@H]1c1ccc(F)c(F)c1 ZINC000253415687 569367199 /nfs/dbraw/zinc/36/71/99/569367199.db2.gz DXJIPLBMCOOURS-FXAWDEMLSA-N 0 3 404.848 3.463 50 30 HGEAHN C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCCN(C)C)cc2)cc1OC ZINC000032470891 519012954 /nfs/dbraw/zinc/01/29/54/519012954.db2.gz JIZZEBSAQHTUKH-NTUHNPAUSA-N 0 3 423.513 3.203 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000008997021 557818331 /nfs/dbraw/zinc/81/83/31/557818331.db2.gz PXJUJEWNBJYSNI-HXUWFJFHSA-N 0 3 409.486 3.009 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009243973 557832306 /nfs/dbraw/zinc/83/23/06/557832306.db2.gz UJMPFAXNPCDYPE-KXBFYZLASA-N 0 3 408.410 3.352 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1 ZINC000019929483 558309539 /nfs/dbraw/zinc/30/95/39/558309539.db2.gz DSYJIBCOAPZTJL-NRFANRHFSA-N 0 3 423.513 3.319 50 30 HGEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000013004457 558501600 /nfs/dbraw/zinc/50/16/00/558501600.db2.gz HAEYGEXETKEKHY-NRFANRHFSA-N 0 3 423.513 3.400 50 30 HGEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000013127218 558518839 /nfs/dbraw/zinc/51/88/39/558518839.db2.gz YAFIUYBQXMHLKW-OAQYLSRUSA-N 0 3 423.513 3.256 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1 ZINC000013570466 558542040 /nfs/dbraw/zinc/54/20/40/558542040.db2.gz BRCBWIMGDGSNJU-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1 ZINC000015079500 558718331 /nfs/dbraw/zinc/71/83/31/558718331.db2.gz YHWNGSHYIIXCRC-GOSISDBHSA-N 0 3 402.510 3.191 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000017180095 558824927 /nfs/dbraw/zinc/82/49/27/558824927.db2.gz QJCXFMDBDYOGAF-FQEVSTJZSA-N 0 3 409.486 3.009 50 30 HGEAHN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000013570663 558844392 /nfs/dbraw/zinc/84/43/92/558844392.db2.gz BJIMUHVQAXALFM-IBGZPJMESA-N 0 3 414.889 3.489 50 30 HGEAHN CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@H]3C=CC=C[C@H]23)C1=O ZINC000100853457 559141304 /nfs/dbraw/zinc/14/13/04/559141304.db2.gz YYNHUHDXGKLILK-DKALKVKCSA-N 0 3 416.477 3.452 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1 ZINC000102861661 560832103 /nfs/dbraw/zinc/83/21/03/560832103.db2.gz ZNZZXTXRBLFCAI-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C ZINC000102862954 560832348 /nfs/dbraw/zinc/83/23/48/560832348.db2.gz IVDBCFIYIQKXAO-MRJHHRETSA-N 0 3 408.498 3.377 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)s1 ZINC000102933250 560835604 /nfs/dbraw/zinc/83/56/04/560835604.db2.gz SKSZNLZTIQTTMG-IDTYTIONSA-N 0 3 405.545 3.195 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(Cc2ccccc2)CC1 ZINC000020111357 568588820 /nfs/dbraw/zinc/58/88/20/568588820.db2.gz GYITWWJGOHLJSX-WCQONYCWSA-N 0 3 424.585 3.331 50 30 biogenic HGEAHN COc1ccc(C(=O)N2CCC[C@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cn1 ZINC000096309795 568673958 /nfs/dbraw/zinc/67/39/58/568673958.db2.gz LAHBSYGCYBNNSM-HSZRJFAPSA-N 0 3 420.517 3.339 50 30 biogenic HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005444308 568907072 /nfs/dbraw/zinc/90/70/72/568907072.db2.gz MYFNAKMYUYUALB-YDJIHCHBSA-N 0 3 423.469 3.358 50 30 HGEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006160940 569015912 /nfs/dbraw/zinc/01/59/12/569015912.db2.gz LFFUSSRDWUKBPT-MVQGBCMBSA-N 0 3 424.497 3.285 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1 ZINC000006785146 569121575 /nfs/dbraw/zinc/12/15/75/569121575.db2.gz MWXOCGLWOZJAJQ-YDJIHCHBSA-N 0 3 412.486 3.360 50 30 HGEAHN CCOc1ccc(NC(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000002355367 569385369 /nfs/dbraw/zinc/38/53/69/569385369.db2.gz XIFUKMWDPMMRCP-GOSISDBHSA-N 0 3 417.469 3.111 50 30 HGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008905085 571145759 /nfs/dbraw/zinc/14/57/59/571145759.db2.gz SVSZRGSROVWWPL-JBCNATCCSA-N 0 3 424.472 3.374 50 30 HGEAHN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N(C)C3CCN(C)CC3)c(C)c12 ZINC000009531950 571267067 /nfs/dbraw/zinc/26/70/67/571267067.db2.gz ULJBRBXYKKVNAX-UHFFFAOYSA-N 0 3 412.530 3.460 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000032777076 519175598 /nfs/dbraw/zinc/17/55/98/519175598.db2.gz DLMXZMAIZMFQHZ-QZTJIDSGSA-N 0 3 405.612 3.280 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccco1 ZINC000032777123 519175836 /nfs/dbraw/zinc/17/58/36/519175836.db2.gz VIMHFJLTATXKCK-MRXNPFEDSA-N 0 3 403.552 3.055 50 30 HGEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000102513883 520318677 /nfs/dbraw/zinc/31/86/77/520318677.db2.gz NDXRRWUGLMNXGO-MRJHHRETSA-N 0 3 423.513 3.244 50 30 HGEAHN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020057755 524170212 /nfs/dbraw/zinc/17/02/12/524170212.db2.gz BMBDYVMZOZAUHG-FQEVSTJZSA-N 0 3 412.461 3.364 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 ZINC000019929489 558309553 /nfs/dbraw/zinc/30/95/53/558309553.db2.gz HEUZECMPWPPWEI-NRFANRHFSA-N 0 3 423.513 3.319 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000020150090 558340539 /nfs/dbraw/zinc/34/05/39/558340539.db2.gz MYWXXENQVMWZFE-HXUWFJFHSA-N 0 3 405.454 3.358 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1C ZINC000017124237 558823332 /nfs/dbraw/zinc/82/33/32/558823332.db2.gz WEHOXPUKKQOCMM-OAQYLSRUSA-N 0 3 424.497 3.152 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 ZINC000013548834 558842983 /nfs/dbraw/zinc/84/29/83/558842983.db2.gz QDRUVLIYRCXEDA-FQEVSTJZSA-N 0 3 405.454 3.358 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1 ZINC000013691940 558855896 /nfs/dbraw/zinc/85/58/96/558855896.db2.gz WYVRURKVNDGMJY-FQEVSTJZSA-N 0 3 404.470 3.093 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccncc1 ZINC000013719126 558859410 /nfs/dbraw/zinc/85/94/10/558859410.db2.gz IYGPXVUMLXFMAK-NRFANRHFSA-N 0 3 418.497 3.103 50 30 HGEAHN C=C1CC[C@H]2[C@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000061991184 560564651 /nfs/dbraw/zinc/56/46/51/560564651.db2.gz JQLKAAOKGOHJGL-QZKIVFKPSA-N 0 3 408.542 3.110 50 30 biogenic HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C)o1 ZINC000005488593 560597643 /nfs/dbraw/zinc/59/76/43/560597643.db2.gz XEONTLQESITASS-LFVOPCPISA-N 0 3 400.450 3.491 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1 ZINC000005595808 560628441 /nfs/dbraw/zinc/62/84/41/560628441.db2.gz ZLEYTPTVCILWQX-MRJHHRETSA-N 0 3 408.498 3.377 50 30 HGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313403 560791505 /nfs/dbraw/zinc/79/15/05/560791505.db2.gz KRPGDJGEQLAZSR-JBCNATCCSA-N 0 3 424.472 3.374 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)s1 ZINC000102498544 560812550 /nfs/dbraw/zinc/81/25/50/560812550.db2.gz SJKDVKDGXBUQBH-GROYHEBESA-N 0 3 417.506 3.272 50 30 HGEAHN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000102541453 560814488 /nfs/dbraw/zinc/81/44/88/560814488.db2.gz JRIBFSJBJJJQLD-VCWDPOAFSA-N 0 3 414.439 3.257 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1 ZINC000102872565 560830145 /nfs/dbraw/zinc/83/01/45/560830145.db2.gz ATCASNJNRNGUMU-WOOAAIBNSA-N 0 3 413.905 3.499 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1 ZINC000020171077 568592267 /nfs/dbraw/zinc/59/22/67/568592267.db2.gz IQQDSZYUJJLESI-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000020229968 568595208 /nfs/dbraw/zinc/59/52/08/568595208.db2.gz IRIZLRHSBXIREG-LJQANCHMSA-N 0 3 414.889 3.489 50 30 HGEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020358812 568600768 /nfs/dbraw/zinc/60/07/68/568600768.db2.gz RLIQJNKNFGERGU-OAQYLSRUSA-N 0 3 421.497 3.176 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1 ZINC000005799835 568735267 /nfs/dbraw/zinc/73/52/67/568735267.db2.gz BFAQWHMALXTPMD-NHFXJNLRSA-N 0 3 412.461 3.208 50 30 HGEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(C[C@H]3C(=O)NCc3ccco3)CC2)cc1 ZINC000011995892 568992674 /nfs/dbraw/zinc/99/26/74/568992674.db2.gz OKBODQRGDVHRAB-QFIPXVFZSA-N 0 3 406.526 3.321 50 30 HGEAHN C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)CC1 ZINC000014976808 569003972 /nfs/dbraw/zinc/00/39/72/569003972.db2.gz RPQNLVSDSHTAGQ-LJQANCHMSA-N 0 3 409.534 3.004 50 30 HGEAHN O=C1C[C@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000252427780 569285205 /nfs/dbraw/zinc/28/52/05/569285205.db2.gz 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COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1OC ZINC000004326540 558259182 /nfs/dbraw/zinc/25/91/82/558259182.db2.gz ZGEGXBPGQWGPFA-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020230117 558349776 /nfs/dbraw/zinc/34/97/76/558349776.db2.gz OEVYFYCRVISMSN-OAQYLSRUSA-N 0 3 406.482 3.391 50 30 HGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000020229902 558349811 /nfs/dbraw/zinc/34/98/11/558349811.db2.gz ASRIKPSTSVCHLI-NRFANRHFSA-N 0 3 406.482 3.391 50 30 HGEAHN O=C1C[C@H](c2ccc(F)cc2)[C@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000013571594 558844670 /nfs/dbraw/zinc/84/46/70/558844670.db2.gz FXLNDTHFEDSOJP-COPCDDAFSA-N 0 3 404.445 3.414 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000013689885 558855311 /nfs/dbraw/zinc/85/53/11/558855311.db2.gz NLYONNHRUSYTJI-GOSISDBHSA-N 0 3 416.909 3.210 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1F ZINC000013689397 558855322 /nfs/dbraw/zinc/85/53/22/558855322.db2.gz IVYQMCJJFSODQT-GOSISDBHSA-N 0 3 418.490 3.426 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000013721959 558859019 /nfs/dbraw/zinc/85/90/19/558859019.db2.gz OXGZZECNTZXIDR-GOSISDBHSA-N 0 3 416.909 3.210 50 30 HGEAHN CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000072267023 558932775 /nfs/dbraw/zinc/93/27/75/558932775.db2.gz FJZZPCZKBUKGGU-AUSIDOKSSA-N 0 3 404.551 3.432 50 30 fda HGEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102482677 560811793 /nfs/dbraw/zinc/81/17/93/560811793.db2.gz FIPSOXDBDMSCHZ-JBCNATCCSA-N 0 3 423.513 3.244 50 30 HGEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102532750 560813499 /nfs/dbraw/zinc/81/34/99/560813499.db2.gz ODKDWSGNSRAQRP-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000102557522 560817885 /nfs/dbraw/zinc/81/78/85/560817885.db2.gz BLFWUYVVOLIBHR-MRJHHRETSA-N 0 3 423.513 3.242 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000102739724 560824800 /nfs/dbraw/zinc/82/48/00/560824800.db2.gz UFKMYJYZEQXZAO-GHNGSUTGSA-N 0 3 416.909 3.053 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006812953 568459599 /nfs/dbraw/zinc/45/95/99/568459599.db2.gz MQFPNHUAUJWYIV-FQEVSTJZSA-N 0 3 423.469 3.433 50 30 HGEAHN COc1ccc(C)cc1NC(=O)CON=C(N)c1ccccc1CN1CCCCC1 ZINC000058107502 568886494 /nfs/dbraw/zinc/88/64/94/568886494.db2.gz QESVVLKQRILESX-UHFFFAOYSA-N 0 3 410.518 3.265 50 30 HGEAHN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000020167043 569007944 /nfs/dbraw/zinc/00/79/44/569007944.db2.gz CNGGZDAJJXIPPE-OAQYLSRUSA-N 0 3 422.481 3.172 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 ZINC000006787066 569121910 /nfs/dbraw/zinc/12/19/10/569121910.db2.gz FHOJGSURKNCZMG-YDJIHCHBSA-N 0 3 405.454 3.201 50 30 HGEAHN CC(C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616941 569247539 /nfs/dbraw/zinc/24/75/39/569247539.db2.gz ZCXJFGLFDILMEQ-IRXDYDNUSA-N 0 3 412.515 3.020 50 30 HGEAHN CN1CC[C@@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@H]1c1ccc(F)c(F)c1 ZINC000253415690 569367142 /nfs/dbraw/zinc/36/71/42/569367142.db2.gz DXJIPLBMCOOURS-YLJYHZDGSA-N 0 3 404.848 3.463 50 30 HGEAHN COc1ccc(CNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)cc1OC ZINC000012661369 569402605 /nfs/dbraw/zinc/40/26/05/569402605.db2.gz KVOCPNUEOLEVNM-AGKVVVLISA-N 0 3 415.530 3.319 50 30 biogenic HGEAHN C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NC)N(Cc2cccc(Cl)c2)C1 ZINC000032558369 519073450 /nfs/dbraw/zinc/07/34/50/519073450.db2.gz GKAUDTHWDIYDNT-SFTDATJTSA-N 0 3 413.949 3.384 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000032777013 519176494 /nfs/dbraw/zinc/17/64/94/519176494.db2.gz IZWAJAULLGCABV-SFHVURJKSA-N 0 3 413.591 3.462 50 30 HGEAHN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1 ZINC000019973848 558316882 /nfs/dbraw/zinc/31/68/82/558316882.db2.gz BWRVHWPTHAGLGS-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccnc1 ZINC000019973948 558317110 /nfs/dbraw/zinc/31/71/10/558317110.db2.gz BAQGLIJFVHBJBR-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccn1 ZINC000020029249 558323668 /nfs/dbraw/zinc/32/36/68/558323668.db2.gz YLHQWILBEFSBNQ-KRWDZBQOSA-N 0 3 414.531 3.075 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 ZINC000020119936 558337076 /nfs/dbraw/zinc/33/70/76/558337076.db2.gz YYZXXLTZCRHFEF-HXUWFJFHSA-N 0 3 410.470 3.374 50 30 HGEAHN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013569523 558541664 /nfs/dbraw/zinc/54/16/64/558541664.db2.gz IUQPNTCQSWQCMM-SFHVURJKSA-N 0 3 400.500 3.287 50 30 HGEAHN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013569525 558541773 /nfs/dbraw/zinc/54/17/73/558541773.db2.gz IUQPNTCQSWQCMM-GOSISDBHSA-N 0 3 400.500 3.287 50 30 HGEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017180867 558825103 /nfs/dbraw/zinc/82/51/03/558825103.db2.gz XOMRVGCPZAGBPJ-LJQANCHMSA-N 0 3 409.442 3.043 50 30 HGEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 ZINC000013719868 558859559 /nfs/dbraw/zinc/85/95/59/558859559.db2.gz XVUGKBDVJIWGNL-SFHVURJKSA-N 0 3 418.490 3.426 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005408680 560583763 /nfs/dbraw/zinc/58/37/63/560583763.db2.gz FONVHHZIRQQHHQ-YDJIHCHBSA-N 0 3 412.461 3.208 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000005446305 560588357 /nfs/dbraw/zinc/58/83/57/560588357.db2.gz WXZDWRBTSKRPSP-MRJHHRETSA-N 0 3 408.498 3.295 50 30 HGEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000102170282 560808290 /nfs/dbraw/zinc/80/82/90/560808290.db2.gz JCFJHUKJFCRKIP-JBCNATCCSA-N 0 3 423.513 3.100 50 30 HGEAHN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102723227 560821565 /nfs/dbraw/zinc/82/15/65/560821565.db2.gz SUAWPBREOOHMTQ-GHNGSUTGSA-N 0 3 400.500 3.130 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1 ZINC000102876167 560832122 /nfs/dbraw/zinc/83/21/22/560832122.db2.gz TZASLSULUMOSKQ-JBCNATCCSA-N 0 3 408.498 3.377 50 30 HGEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102879721 560833655 /nfs/dbraw/zinc/83/36/55/560833655.db2.gz GAWYBPJDGUBGAV-MRJHHRETSA-N 0 3 408.498 3.459 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1 ZINC000005799810 568734999 /nfs/dbraw/zinc/73/49/99/568734999.db2.gz BFAQWHMALXTPMD-YDJIHCHBSA-N 0 3 412.461 3.208 50 30 HGEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000005799846 568735335 /nfs/dbraw/zinc/73/53/35/568735335.db2.gz ODKDWSGNSRAQRP-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000006024635 568835536 /nfs/dbraw/zinc/83/55/36/568835536.db2.gz CTFDHMNFBAHRSC-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)s1 ZINC000018116026 569047205 /nfs/dbraw/zinc/04/72/05/569047205.db2.gz FOFWMAANUMCOKY-KRWDZBQOSA-N 0 3 417.506 3.429 50 30 HGEAHN Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006813299 569136853 /nfs/dbraw/zinc/13/68/53/569136853.db2.gz DDWXJCDFKKEVAG-IBOXJLQUSA-N 0 3 403.504 3.035 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)s1 ZINC000013161816 569410174 /nfs/dbraw/zinc/41/01/74/569410174.db2.gz AYSRBHSVVDUWEG-QGZVFWFLSA-N 0 3 417.506 3.429 50 30 HGEAHN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCN(C)C)cc1 ZINC000037558742 518902672 /nfs/dbraw/zinc/90/26/72/518902672.db2.gz VYLQCUITXWZHSC-UHFFFAOYSA-N 0 3 408.546 3.118 50 30 HGEAHN C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1N(C)C)CC(C)C ZINC000036301635 518986402 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424.497 3.234 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 ZINC000102706264 560820666 /nfs/dbraw/zinc/82/06/66/560820666.db2.gz YHKCAJNMQJEOPH-YDJIHCHBSA-N 0 3 412.486 3.440 50 30 HGEAHN Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000013127340 569211381 /nfs/dbraw/zinc/21/13/81/569211381.db2.gz DHLNBKKKNIOCFC-HXUWFJFHSA-N 0 3 422.485 3.074 50 30 HGEAHN Cc1cc(OC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 ZINC000019929605 569281926 /nfs/dbraw/zinc/28/19/26/569281926.db2.gz XGOJYWJCPLXOME-OAQYLSRUSA-N 0 3 423.513 3.317 50 30 HGEAHN COc1cc(CN2CCc3c(cnc(C)c3C#N)C2)ccc1OCCN1CCCC1 ZINC000055107729 569379404 /nfs/dbraw/zinc/37/94/04/569379404.db2.gz CCHRVFMTHZEODJ-UHFFFAOYSA-N 0 3 406.530 3.303 50 30 HGEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009067805 571218247 /nfs/dbraw/zinc/21/82/47/571218247.db2.gz ZAVDZSVJTPOYPP-MRJHHRETSA-N 0 3 424.472 3.374 50 30 HGEAHN 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558357621 /nfs/dbraw/zinc/35/76/21/558357621.db2.gz LBNKRXDKBDGRMN-VFNWGFHPSA-N 0 3 424.497 3.441 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013548039 558538526 /nfs/dbraw/zinc/53/85/26/558538526.db2.gz MQFPNHUAUJWYIV-HXUWFJFHSA-N 0 3 423.469 3.433 50 30 HGEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000017145465 558823859 /nfs/dbraw/zinc/82/38/59/558823859.db2.gz HQARFKLUEVTFLW-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000017145466 558823878 /nfs/dbraw/zinc/82/38/78/558823878.db2.gz HQARFKLUEVTFLW-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 ZINC000013719864 558859597 /nfs/dbraw/zinc/85/95/97/558859597.db2.gz XVUGKBDVJIWGNL-GOSISDBHSA-N 0 3 418.490 3.426 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1 ZINC000005444310 560587982 /nfs/dbraw/zinc/58/79/82/560587982.db2.gz 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CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000102513893 560815362 /nfs/dbraw/zinc/81/53/62/560815362.db2.gz NDXRRWUGLMNXGO-JBCNATCCSA-N 0 3 423.513 3.244 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C ZINC000102862956 560832287 /nfs/dbraw/zinc/83/22/87/560832287.db2.gz IVDBCFIYIQKXAO-JBCNATCCSA-N 0 3 408.498 3.377 50 30 HGEAHN COc1ccc([C@@H]2CC(=O)C([C@@H]3NCCc4ccccc43)C(=O)[C@H]2n2cncn2)cc1 ZINC000106347325 560890466 /nfs/dbraw/zinc/89/04/66/560890466.db2.gz DSUPBOWGYAQECD-PMOQBDJRSA-N 0 3 416.481 3.284 50 30 HGEAHN N#Cc1ccc(NC(=O)CCN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000024835782 568469901 /nfs/dbraw/zinc/46/99/01/568469901.db2.gz ASMJBURGUOQXPS-UHFFFAOYSA-N 0 3 419.481 3.253 50 30 HGEAHN CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1 ZINC000034890435 568831268 /nfs/dbraw/zinc/83/12/68/568831268.db2.gz DHBFYWMOMOKCJU-HUUCEWRRSA-N 0 3 403.548 3.348 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C 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/nfs/dbraw/zinc/30/15/57/558301557.db2.gz PZSLPCRHWBWQTK-IBGZPJMESA-N 0 3 409.442 3.125 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000019972581 558316295 /nfs/dbraw/zinc/31/62/95/558316295.db2.gz MWJBZKRQYYUPKJ-NRFANRHFSA-N 0 3 408.498 3.452 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl ZINC000017137745 558823589 /nfs/dbraw/zinc/82/35/89/558823589.db2.gz NGTASPXKCBACGA-SFHVURJKSA-N 0 3 418.877 3.472 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 ZINC000013548836 558842991 /nfs/dbraw/zinc/84/29/91/558842991.db2.gz QDRUVLIYRCXEDA-HXUWFJFHSA-N 0 3 405.454 3.358 50 30 HGEAHN COc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)C(=O)[C@@H]2n2cncn2)cc1 ZINC000013571559 558844593 /nfs/dbraw/zinc/84/45/93/558844593.db2.gz DSUPBOWGYAQECD-AJSBUHFISA-N 0 3 416.481 3.284 50 30 HGEAHN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000013688542 558855111 /nfs/dbraw/zinc/85/51/11/558855111.db2.gz 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COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102490990 560812093 /nfs/dbraw/zinc/81/20/93/560812093.db2.gz DGIAPAGFYAPFEH-YDJIHCHBSA-N 0 3 412.461 3.208 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 ZINC000102492833 560812301 /nfs/dbraw/zinc/81/23/01/560812301.db2.gz ZAHAAWXPDZENMW-JBCNATCCSA-N 0 3 423.513 3.162 50 30 HGEAHN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000102650535 560819052 /nfs/dbraw/zinc/81/90/52/560819052.db2.gz JRIBFSJBJJJQLD-GFNKQVDRSA-N 0 3 414.439 3.257 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(C)c1 ZINC000102714956 560823123 /nfs/dbraw/zinc/82/31/23/560823123.db2.gz FQGLXIKVZJWYLK-GHNGSUTGSA-N 0 3 400.500 3.048 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccncc1 ZINC000102857115 560831053 /nfs/dbraw/zinc/83/10/53/560831053.db2.gz KAUUSXGFHZKNNY-JBCNATCCSA-N 0 3 423.513 3.162 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccncc1 ZINC000020150192 568590649 /nfs/dbraw/zinc/59/06/49/568590649.db2.gz RJOPWMPASVGPHK-KRWDZBQOSA-N 0 3 414.531 3.075 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1 ZINC000005884088 568828049 /nfs/dbraw/zinc/82/80/49/568828049.db2.gz QIWAJCILGPJBOP-MRJHHRETSA-N 0 3 408.498 3.377 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccccn1 ZINC000013688602 524055537 /nfs/dbraw/zinc/05/55/37/524055537.db2.gz YWWVGUVBZYPHKU-OAQYLSRUSA-N 0 3 418.497 3.103 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102863894 525942973 /nfs/dbraw/zinc/94/29/73/525942973.db2.gz AEFJHFPRUIWDPB-YDJIHCHBSA-N 0 3 423.469 3.277 50 30 HGEAHN CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1 ZINC000004325503 557857317 /nfs/dbraw/zinc/85/73/17/557857317.db2.gz UIKVIVVNIWEHQZ-IBGZPJMESA-N 0 3 415.497 3.122 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000019928146 558308574 /nfs/dbraw/zinc/30/85/74/558308574.db2.gz STQYUKJXWMPITA-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000019955867 558315009 /nfs/dbraw/zinc/31/50/09/558315009.db2.gz UKOSKPGXVMBPLA-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000013003172 558501405 /nfs/dbraw/zinc/50/14/05/558501405.db2.gz NPXMDFOWJDGDQK-NRFANRHFSA-N 0 3 423.513 3.400 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000017969459 558829050 /nfs/dbraw/zinc/82/90/50/558829050.db2.gz DVXANZJXHDDMLS-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN CN(C)CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2 ZINC000013749968 558863257 /nfs/dbraw/zinc/86/32/57/558863257.db2.gz PXUZISCAVRDABY-UHFFFAOYSA-N 0 3 418.589 3.475 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000019582248 558937281 /nfs/dbraw/zinc/93/72/81/558937281.db2.gz XHNRPNXLHMQWCR-LJQANCHMSA-N 0 3 400.425 3.495 50 30 HGEAHN CO[C@@H]1CCN(CCCOc2cccc(C#N)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000097082007 559049032 /nfs/dbraw/zinc/04/90/32/559049032.db2.gz ABONCZHBUIBPGO-RTBURBONSA-N 0 3 403.523 3.331 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1 ZINC000005408683 560583744 /nfs/dbraw/zinc/58/37/44/560583744.db2.gz RYODNAMSMWNZQR-SELCWUDQSA-N 0 3 400.500 3.130 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccco2)cc1 ZINC000102497953 560812540 /nfs/dbraw/zinc/81/25/40/560812540.db2.gz BDGWZPQWKZKSAL-NHFXJNLRSA-N 0 3 412.486 3.442 50 30 HGEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 ZINC000102539528 560814076 /nfs/dbraw/zinc/81/40/76/560814076.db2.gz KDDIVVBARMBVMD-YDJIHCHBSA-N 0 3 412.486 3.442 50 30 HGEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102524866 560815988 /nfs/dbraw/zinc/81/59/88/560815988.db2.gz GNGMEXJSEWPCJZ-MRJHHRETSA-N 0 3 423.513 3.244 50 30 HGEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000102550874 560817919 /nfs/dbraw/zinc/81/79/19/560817919.db2.gz KBQMYTWLQMKUFL-MRJHHRETSA-N 0 3 423.513 3.244 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102739726 560824804 /nfs/dbraw/zinc/82/48/04/560824804.db2.gz UFKMYJYZEQXZAO-SELCWUDQSA-N 0 3 416.909 3.053 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102863891 560832468 /nfs/dbraw/zinc/83/24/68/560832468.db2.gz AEFJHFPRUIWDPB-NHFXJNLRSA-N 0 3 423.469 3.277 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1 ZINC000020149618 568590660 /nfs/dbraw/zinc/59/06/60/568590660.db2.gz YCHVLMBRTWYPOP-FQEVSTJZSA-N 0 3 412.461 3.364 50 30 HGEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219593 568594899 /nfs/dbraw/zinc/59/48/99/568594899.db2.gz BCLKIBFQDREELI-OAQYLSRUSA-N 0 3 423.513 3.400 50 30 HGEAHN C[C@@H]1CC[C@H]2[C@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000020412061 568605371 /nfs/dbraw/zinc/60/53/71/568605371.db2.gz VLXSIFXMPPOTIR-CIXKVLOMSA-N 0 3 424.585 3.330 50 30 biogenic HGEAHN N#Cc1c2c(sc1NC(=O)CCN1CCCC[C@@H]1Cn1ccnn1)CCCCC2 ZINC000095459740 568619729 /nfs/dbraw/zinc/61/97/29/568619729.db2.gz JZIHNZKINMTJAA-MRXNPFEDSA-N 0 3 412.563 3.363 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1 ZINC000005799483 568734988 /nfs/dbraw/zinc/73/49/88/568734988.db2.gz FMLJWDIMCKVBHR-MRJHHRETSA-N 0 3 423.513 3.244 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1 ZINC000005799905 568735410 /nfs/dbraw/zinc/73/54/10/568735410.db2.gz SIGFTWRIMNMFQM-WOOAAIBNSA-N 0 3 414.889 3.332 50 30 HGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000006812689 569136582 /nfs/dbraw/zinc/13/65/82/569136582.db2.gz JUBQJSXVYIYEKS-JBCNATCCSA-N 0 3 406.482 3.235 50 30 HGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 ZINC000006813455 569136868 /nfs/dbraw/zinc/13/68/68/569136868.db2.gz JBDMZVTZFVTQAJ-FQEVSTJZSA-N 0 3 418.497 3.091 50 30 HGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000017124707 569275257 /nfs/dbraw/zinc/27/52/57/569275257.db2.gz ZVGNCGNVNCCMFW-IBGZPJMESA-N 0 3 422.485 3.074 50 30 HGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000009110820 571222783 /nfs/dbraw/zinc/22/27/83/571222783.db2.gz XXEVJGSLNFNCQK-MRJHHRETSA-N 0 3 408.498 3.459 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1 ZINC000009110820 571222784 /nfs/dbraw/zinc/22/27/84/571222784.db2.gz XXEVJGSLNFNCQK-MRJHHRETSA-N 0 3 408.498 3.459 50 30 HGEAHN CN(C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)C#Cc1ccccc1 ZINC000020911578 521748651 /nfs/dbraw/zinc/74/86/51/521748651.db2.gz FXUAAMIWLHTCDB-HSZRJFAPSA-N 0 3 421.560 3.480 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000102714957 523374580 /nfs/dbraw/zinc/37/45/80/523374580.db2.gz FQGLXIKVZJWYLK-SELCWUDQSA-N 0 3 400.500 3.048 50 30 HGEAHN Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020219487 525985711 /nfs/dbraw/zinc/98/57/11/525985711.db2.gz CJVYDXRTBQAEHY-INIZCTEOSA-N 0 3 403.504 3.191 50 30 HGEAHN Cn1ncc2c1ncnc2SCC(=O)C(C#N)c1nc(-c2ccccc2)cs1 ZINC000032777276 527588974 /nfs/dbraw/zinc/58/89/74/527588974.db2.gz OSZBICAWBUDWAH-ZDUSSCGKSA-N 0 3 406.496 3.455 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000000922167 557119511 /nfs/dbraw/zinc/11/95/11/557119511.db2.gz VPVGJIIWVPGIPO-FQEVSTJZSA-N 0 3 412.461 3.283 50 30 HGEAHN CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1 ZINC000004325502 557857305 /nfs/dbraw/zinc/85/73/05/557857305.db2.gz UIKVIVVNIWEHQZ-LJQANCHMSA-N 0 3 415.497 3.122 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1 ZINC000019972617 558316315 /nfs/dbraw/zinc/31/63/15/558316315.db2.gz RCGWEADQONGRIM-OAQYLSRUSA-N 0 3 423.513 3.319 50 30 HGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000020438723 558363605 /nfs/dbraw/zinc/36/36/05/558363605.db2.gz NCPKQGKXZFQRIX-NRFANRHFSA-N 0 3 422.481 3.097 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016700323 558801521 /nfs/dbraw/zinc/80/15/21/558801521.db2.gz IPFPWESRVLJTBI-OAQYLSRUSA-N 0 3 424.497 3.152 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1F ZINC000016729458 558802183 /nfs/dbraw/zinc/80/21/83/558802183.db2.gz WMRFMBMMBZSPAW-HXUWFJFHSA-N 0 3 412.461 3.364 50 30 HGEAHN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000017751418 558827901 /nfs/dbraw/zinc/82/79/01/558827901.db2.gz HAEYGEXETKEKHY-OAQYLSRUSA-N 0 3 423.513 3.400 50 30 HGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000013570664 558844450 /nfs/dbraw/zinc/84/44/50/558844450.db2.gz BJIMUHVQAXALFM-LJQANCHMSA-N 0 3 414.889 3.489 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1 ZINC000013720346 558858976 /nfs/dbraw/zinc/85/89/76/558858976.db2.gz DWZRFANWJYPTPR-FQEVSTJZSA-N 0 3 404.470 3.093 50 30 HGEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061996971 560568906 /nfs/dbraw/zinc/56/89/06/560568906.db2.gz ZIAHOSBBOSKRBE-VXYSGLEQSA-N 0 3 410.558 3.334 50 30 biogenic HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1 ZINC000005408693 560583739 /nfs/dbraw/zinc/58/37/39/560583739.db2.gz RYODNAMSMWNZQR-GHNGSUTGSA-N 0 3 400.500 3.130 50 30 HGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000005564226 560615736 /nfs/dbraw/zinc/61/57/36/560615736.db2.gz UIXOYQAPCFKKEG-MRJHHRETSA-N 0 3 408.498 3.459 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1 ZINC000005564226 560615738 /nfs/dbraw/zinc/61/57/38/560615738.db2.gz UIXOYQAPCFKKEG-MRJHHRETSA-N 0 3 408.498 3.459 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Cl)c1 ZINC000102485376 560811737 /nfs/dbraw/zinc/81/17/37/560811737.db2.gz QIZIVGPDVYJEJQ-LFVOPCPISA-N 0 3 413.905 3.499 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102526178 560816120 /nfs/dbraw/zinc/81/61/20/560816120.db2.gz CFYUXLMRDACEDW-HVESIFNPSA-N 0 3 415.471 3.030 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1 ZINC000102857118 560831043 /nfs/dbraw/zinc/83/10/43/560831043.db2.gz KAUUSXGFHZKNNY-MRJHHRETSA-N 0 3 423.513 3.162 50 30 HGEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102879720 560833620 /nfs/dbraw/zinc/83/36/20/560833620.db2.gz GAWYBPJDGUBGAV-JBCNATCCSA-N 0 3 408.498 3.459 50 30 HGEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020358810 568600668 /nfs/dbraw/zinc/60/06/68/568600668.db2.gz RLIQJNKNFGERGU-NRFANRHFSA-N 0 3 421.497 3.176 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000005799471 568734959 /nfs/dbraw/zinc/73/49/59/568734959.db2.gz YZOHAQZXSKUZMG-WOOAAIBNSA-N 0 3 413.905 3.499 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1 ZINC000005799433 568735081 /nfs/dbraw/zinc/73/50/81/568735081.db2.gz APOXRNFKOBAMMI-JBCNATCCSA-N 0 3 423.513 3.162 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000005799906 568735250 /nfs/dbraw/zinc/73/52/50/568735250.db2.gz WJRRYGKHFIZPOS-WOOAAIBNSA-N 0 3 414.889 3.332 50 30 HGEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2 ZINC000014733040 569003452 /nfs/dbraw/zinc/00/34/52/569003452.db2.gz FXWJSXWXARUOGT-SFHVURJKSA-N 0 3 414.550 3.044 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 ZINC000006187667 569029572 /nfs/dbraw/zinc/02/95/72/569029572.db2.gz DGOWRSKIBXWCKW-NHFXJNLRSA-N 0 3 410.470 3.218 50 30 HGEAHN CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1 ZINC000032870720 521298753 /nfs/dbraw/zinc/29/87/53/521298753.db2.gz DHBFYWMOMOKCJU-GJZGRUSLSA-N 0 3 403.548 3.348 50 30 HGEAHN CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C#Cc1ccccc1 ZINC000020911582 521749459 /nfs/dbraw/zinc/74/94/59/521749459.db2.gz FXUAAMIWLHTCDB-QHCPKHFHSA-N 0 3 421.560 3.480 50 30 HGEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000020230115 558349876 /nfs/dbraw/zinc/34/98/76/558349876.db2.gz OEVYFYCRVISMSN-NRFANRHFSA-N 0 3 406.482 3.391 50 30 HGEAHN CN(C[C@@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)C1=CC(=O)CC(C)(C)O1 ZINC000015079498 558718345 /nfs/dbraw/zinc/71/83/45/558718345.db2.gz YHWNGSHYIIXCRC-SFHVURJKSA-N 0 3 402.510 3.191 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1C ZINC000017124241 558823285 /nfs/dbraw/zinc/82/32/85/558823285.db2.gz WEHOXPUKKQOCMM-NRFANRHFSA-N 0 3 424.497 3.152 50 30 HGEAHN C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)CC1 ZINC000299774270 558841633 /nfs/dbraw/zinc/84/16/33/558841633.db2.gz FQVMEFSGFLCBRX-LJQANCHMSA-N 0 3 409.534 3.004 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019582303 558937304 /nfs/dbraw/zinc/93/73/04/558937304.db2.gz LYFGUONZYIXXMY-KRWDZBQOSA-N 0 3 415.471 3.186 50 30 HGEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000022457660 558995288 /nfs/dbraw/zinc/99/52/88/558995288.db2.gz IPIRHHXNAVRGBD-VXYSGLEQSA-N 0 3 416.606 3.462 50 30 biogenic HGEAHN CO[C@H]1CCN(CCCOc2cccc(C#N)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000097082009 559049066 /nfs/dbraw/zinc/04/90/66/559049066.db2.gz ABONCZHBUIBPGO-MOPGFXCFSA-N 0 3 403.523 3.331 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1 ZINC000102488749 560811914 /nfs/dbraw/zinc/81/19/14/560811914.db2.gz ORKLHTJWZYYNHX-MRJHHRETSA-N 0 3 424.497 3.083 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 ZINC000102492843 560812295 /nfs/dbraw/zinc/81/22/95/560812295.db2.gz ZAHAAWXPDZENMW-MRJHHRETSA-N 0 3 423.513 3.162 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C2CCCCC2)CC1 ZINC000020611909 568637606 /nfs/dbraw/zinc/63/76/06/568637606.db2.gz SCGHGLMSEZUDQE-KAVBHCITSA-N 0 3 416.606 3.464 50 30 biogenic HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005444311 568906983 /nfs/dbraw/zinc/90/69/83/568906983.db2.gz MYFNAKMYUYUALB-NHFXJNLRSA-N 0 3 423.469 3.358 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)s1 ZINC000004312425 568961111 /nfs/dbraw/zinc/96/11/11/568961111.db2.gz DDPZDPCSJLQDQT-KRWDZBQOSA-N 0 3 417.506 3.429 50 30 HGEAHN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006160948 569015925 /nfs/dbraw/zinc/01/59/25/569015925.db2.gz LFFUSSRDWUKBPT-UGUUBBIDSA-N 0 3 424.497 3.285 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000006198503 569031485 /nfs/dbraw/zinc/03/14/85/569031485.db2.gz FRNFTWIFOHVCJQ-WOOAAIBNSA-N 0 3 400.425 3.338 50 30 HGEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006294692 569038197 /nfs/dbraw/zinc/03/81/97/569038197.db2.gz OEPPGWXBVHIKDE-JBCNATCCSA-N 0 3 421.497 3.020 50 30 HGEAHN Cc1cc(OC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000019929608 569281963 /nfs/dbraw/zinc/28/19/63/569281963.db2.gz XGOJYWJCPLXOME-NRFANRHFSA-N 0 3 423.513 3.317 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)s1 ZINC000013208146 569410305 /nfs/dbraw/zinc/41/03/05/569410305.db2.gz CPPDUWGPUWIKGY-OAHLLOKOSA-N 0 3 405.545 3.351 50 30 HGEAHN Cc1cccc(C(=O)NCCN(CCN2CCCCCC2)C(=O)c2cccc(C)n2)n1 ZINC000328591977 569415195 /nfs/dbraw/zinc/41/51/95/569415195.db2.gz JWMAFDJTCCCBGD-UHFFFAOYSA-N 0 3 423.561 3.416 50 30 HGEAHN CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC[C@@H](O)CN1CCN(CCc3ccccc3)CC1)C2 ZINC000022926442 520682655 /nfs/dbraw/zinc/68/26/55/520682655.db2.gz OYORAXCOEWWKBH-NPJSXQTQSA-N 0 3 413.606 3.426 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccnc1 ZINC000019861609 558298166 /nfs/dbraw/zinc/29/81/66/558298166.db2.gz CZOASWZPOQKEJC-QGZVFWFLSA-N 0 3 414.531 3.075 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccncc1 ZINC000019929486 558309527 /nfs/dbraw/zinc/30/95/27/558309527.db2.gz DSYJIBCOAPZTJL-OAQYLSRUSA-N 0 3 423.513 3.319 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 ZINC000019929492 558309549 /nfs/dbraw/zinc/30/95/49/558309549.db2.gz HEUZECMPWPPWEI-OAQYLSRUSA-N 0 3 423.513 3.319 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000019955872 558315069 /nfs/dbraw/zinc/31/50/69/558315069.db2.gz UKOSKPGXVMBPLA-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000020190462 558344594 /nfs/dbraw/zinc/34/45/94/558344594.db2.gz RXLIWYMGOFPPLH-OAQYLSRUSA-N 0 3 424.497 3.152 50 30 HGEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020357372 558357590 /nfs/dbraw/zinc/35/75/90/558357590.db2.gz LBNKRXDKBDGRMN-YCRPNKLZSA-N 0 3 424.497 3.441 50 30 HGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000020438728 558363573 /nfs/dbraw/zinc/36/35/73/558363573.db2.gz NCPKQGKXZFQRIX-OAQYLSRUSA-N 0 3 422.481 3.097 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1 ZINC000017180762 560703130 /nfs/dbraw/zinc/70/31/30/560703130.db2.gz ZSWQMZBDHXJZPO-OAQYLSRUSA-N 0 3 424.497 3.152 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(OC)c1 ZINC000102746535 560824084 /nfs/dbraw/zinc/82/40/84/560824084.db2.gz GJWHUONRWHZBQI-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccco1 ZINC000102753566 560825789 /nfs/dbraw/zinc/82/57/89/560825789.db2.gz NTLYQTPBEWZDOV-YDJIHCHBSA-N 0 3 407.470 3.145 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800533 560828517 /nfs/dbraw/zinc/82/85/17/560828517.db2.gz FSPZHJTZIKJIHD-SQMUXHPUSA-N 0 3 408.410 3.196 50 30 HGEAHN C[C@@H]1CC[C@H]2[C@@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000020412058 568605526 /nfs/dbraw/zinc/60/55/26/568605526.db2.gz VLXSIFXMPPOTIR-CHESVVJASA-N 0 3 424.585 3.330 50 30 biogenic HGEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C2CCCCC2)CC1 ZINC000020611907 568637611 /nfs/dbraw/zinc/63/76/11/568637611.db2.gz SCGHGLMSEZUDQE-IRXCLELFSA-N 0 3 416.606 3.464 50 30 biogenic HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1 ZINC000005799838 568735485 /nfs/dbraw/zinc/73/54/85/568735485.db2.gz ZXYKJZOXLYVMOA-NHFXJNLRSA-N 0 3 412.461 3.208 50 30 HGEAHN C=CCOc1c(Br)cc(CNCCCN2CCOCC2)cc1OCC ZINC000004670805 568862539 /nfs/dbraw/zinc/86/25/39/568862539.db2.gz AVADRRLRZGBMPD-UHFFFAOYSA-N 0 3 413.356 3.225 50 30 HGEAHN CN1CCN(Cc2ccc(CNC(=O)Nc3cc(C#N)cn3C(C)(C)C)cc2)CC1 ZINC000058229783 568901583 /nfs/dbraw/zinc/90/15/83/568901583.db2.gz NWLAHSLKFRSNAL-UHFFFAOYSA-N 0 3 408.550 3.184 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccccc2)CC1 ZINC000059415319 568953331 /nfs/dbraw/zinc/95/33/31/568953331.db2.gz HZXWBBKUNZOOBZ-KAVBHCITSA-N 0 3 410.558 3.336 50 30 biogenic HGEAHN N#Cc1ccc(CN2CCCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000012785845 568960040 /nfs/dbraw/zinc/96/00/40/568960040.db2.gz KXVANDVIYPKVGC-UHFFFAOYSA-N 0 3 409.497 3.399 50 30 HGEAHN CC(C)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)O1 ZINC000012190593 568993567 /nfs/dbraw/zinc/99/35/67/568993567.db2.gz NCFFTXKYHWMDRH-QFIPXVFZSA-N 0 3 412.574 3.095 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006787102 569122002 /nfs/dbraw/zinc/12/20/02/569122002.db2.gz WRAPKCFJUGOBFH-SELCWUDQSA-N 0 3 400.500 3.130 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(C)cc1 ZINC000032777064 519176765 /nfs/dbraw/zinc/17/67/65/519176765.db2.gz YTWSKFRVRWCXEY-UHFFFAOYSA-N 0 3 413.591 3.209 50 30 HGEAHN O=C1C[C@@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000033684536 527023468 /nfs/dbraw/zinc/02/34/68/527023468.db2.gz FXLNDTHFEDSOJP-VLCRHTCISA-N 0 3 404.445 3.414 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000009460826 557843568 /nfs/dbraw/zinc/84/35/68/557843568.db2.gz MSLFIWKBUSKCCD-OAQYLSRUSA-N 0 3 423.513 3.399 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000019938545 558312887 /nfs/dbraw/zinc/31/28/87/558312887.db2.gz UOQCYYOJZRULBG-NRFANRHFSA-N 0 3 421.497 3.176 50 30 HGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020057685 558329033 /nfs/dbraw/zinc/32/90/33/558329033.db2.gz KQMKOOVXPOTFPG-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccncc1 ZINC000020119919 558337026 /nfs/dbraw/zinc/33/70/26/558337026.db2.gz AFLUOEZOHXDAHM-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000020230417 558350162 /nfs/dbraw/zinc/35/01/62/558350162.db2.gz VJSACHIYNHZUMY-OAQYLSRUSA-N 0 3 423.513 3.400 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000005445165 560588074 /nfs/dbraw/zinc/58/80/74/560588074.db2.gz PPSFJQYNKZKHNU-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102430321 560811031 /nfs/dbraw/zinc/81/10/31/560811031.db2.gz PPSFJQYNKZKHNU-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000102509147 560814864 /nfs/dbraw/zinc/81/48/64/560814864.db2.gz YVSBLJFOZPFKML-MRJHHRETSA-N 0 3 423.513 3.242 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1C ZINC000102931264 560835459 /nfs/dbraw/zinc/83/54/59/560835459.db2.gz QUNLFNDFSRECDV-WOOAAIBNSA-N 0 3 414.527 3.439 50 30 HGEAHN COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC ZINC000012586543 568995180 /nfs/dbraw/zinc/99/51/80/568995180.db2.gz SNROGGKIZSJWCO-JOCHJYFZSA-N 0 3 406.526 3.221 50 30 HGEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1F)C2 ZINC000014749964 569003670 /nfs/dbraw/zinc/00/36/70/569003670.db2.gz SXXSMEFMUWTNQA-KRWDZBQOSA-N 0 3 414.550 3.044 50 30 HGEAHN Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006813305 569136834 /nfs/dbraw/zinc/13/68/34/569136834.db2.gz DDWXJCDFKKEVAG-UYTDBDHRSA-N 0 3 403.504 3.035 50 30 HGEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccco3)oc21 ZINC000009271265 571244321 /nfs/dbraw/zinc/24/43/21/571244321.db2.gz KETFMFIJVRHGSS-LFVOPCPISA-N 0 3 424.453 3.408 50 30 HGEAHN C=CCNC(=O)NC(=O)CN(Cc1ccc(OC)cc1)[C@H](C)Cc1cccs1 ZINC000035362708 518905167 /nfs/dbraw/zinc/90/51/67/518905167.db2.gz VIQMOAKVLWJCSQ-MRXNPFEDSA-N 0 3 401.532 3.202 50 30 HGEAHN C=CCc1ccc(OC[C@@H](O)CN(C)CCOc2ccc(OC)cc2)c(OC)c1 ZINC000024588216 519139456 /nfs/dbraw/zinc/13/94/56/519139456.db2.gz QTRGVJVIYZUYOX-IBGZPJMESA-N 0 3 401.503 3.183 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccn1 ZINC000020219279 520660120 /nfs/dbraw/zinc/66/01/20/520660120.db2.gz VKHXEFPXGXHSIS-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1F ZINC000016729459 523551780 /nfs/dbraw/zinc/55/17/80/523551780.db2.gz WMRFMBMMBZSPAW-FQEVSTJZSA-N 0 3 412.461 3.364 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000019884585 558301878 /nfs/dbraw/zinc/30/18/78/558301878.db2.gz DVXANZJXHDDMLS-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000020229585 558349896 /nfs/dbraw/zinc/34/98/96/558349896.db2.gz DMCNJSXFFJEQLL-OAQYLSRUSA-N 0 3 421.497 3.176 50 30 HGEAHN COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000012468000 558421025 /nfs/dbraw/zinc/42/10/25/558421025.db2.gz FGDPBCAJJBRQIA-OAQYLSRUSA-N 0 3 424.497 3.158 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1cccnc1 ZINC000013683623 558854978 /nfs/dbraw/zinc/85/49/78/558854978.db2.gz XPDNAKDXYOJPEY-NRFANRHFSA-N 0 3 418.497 3.103 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccco2)cc1 ZINC000102497943 560812498 /nfs/dbraw/zinc/81/24/98/560812498.db2.gz BDGWZPQWKZKSAL-YDJIHCHBSA-N 0 3 412.486 3.442 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102509862 560814846 /nfs/dbraw/zinc/81/48/46/560814846.db2.gz DHYHDHNNAWMUBB-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 ZINC000102745346 560823994 /nfs/dbraw/zinc/82/39/94/560823994.db2.gz XGZXHBPTDQKSKW-SELCWUDQSA-N 0 3 418.490 3.269 50 30 HGEAHN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102897267 560834877 /nfs/dbraw/zinc/83/48/77/560834877.db2.gz NNNSIBHODXPFAY-LFVOPCPISA-N 0 3 410.426 3.361 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1C ZINC000103887086 560844918 /nfs/dbraw/zinc/84/49/18/560844918.db2.gz QBKMOBGMYGHQEA-MRJHHRETSA-N 0 3 424.497 3.083 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1 ZINC000006787121 568459350 /nfs/dbraw/zinc/45/93/50/568459350.db2.gz NKQWEJPEDYXZCQ-NHFXJNLRSA-N 0 3 405.454 3.201 50 30 HGEAHN CC(C)C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)O1 ZINC000012190594 568993863 /nfs/dbraw/zinc/99/38/63/568993863.db2.gz NCFFTXKYHWMDRH-JOCHJYFZSA-N 0 3 412.574 3.095 50 30 HGEAHN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000020167041 569007941 /nfs/dbraw/zinc/00/79/41/569007941.db2.gz CNGGZDAJJXIPPE-NRFANRHFSA-N 0 3 422.481 3.172 50 30 HGEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000006160685 569015929 /nfs/dbraw/zinc/01/59/29/569015929.db2.gz VDTFMOICOZBPAL-JBCNATCCSA-N 0 3 406.482 3.235 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000006785227 569121567 /nfs/dbraw/zinc/12/15/67/569121567.db2.gz HUCQFNJLMPYIQD-GOBJLOIFSA-N 0 3 423.469 3.358 50 30 HGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006787086 569121999 /nfs/dbraw/zinc/12/19/99/569121999.db2.gz CYUNVXNORQIOCE-YDJIHCHBSA-N 0 3 410.470 3.218 50 30 HGEAHN Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)cc2)nc1O ZINC000013133267 569211535 /nfs/dbraw/zinc/21/15/35/569211535.db2.gz YRWAATZIKVZRTG-CQSZACIVSA-N 0 3 417.512 3.013 50 30 HGEAHN Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NNC2=NC(=O)C(C)S2)cc1 ZINC000013133267 569211539 /nfs/dbraw/zinc/21/15/39/569211539.db2.gz YRWAATZIKVZRTG-CQSZACIVSA-N 0 3 417.512 3.013 50 30 HGEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000017124711 569275205 /nfs/dbraw/zinc/27/52/05/569275205.db2.gz ZVGNCGNVNCCMFW-LJQANCHMSA-N 0 3 422.485 3.074 50 30 HGEAHN COc1ccc([C@@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1 ZINC000039936136 571135208 /nfs/dbraw/zinc/13/52/08/571135208.db2.gz WIRSZDUJZMZDFW-ZJSXRUAMSA-N 0 3 409.530 3.123 50 30 HGEAHN CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC[C@H](O)CN1CCN(CCc3ccccc3)CC1)C2 ZINC000022785924 520683494 /nfs/dbraw/zinc/68/34/94/520683494.db2.gz OYORAXCOEWWKBH-WBQKWJQZSA-N 0 3 413.606 3.426 50 30 HGEAHN OCCC#Cc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000023373180 527529858 /nfs/dbraw/zinc/52/98/58/527529858.db2.gz QQUCIEHWBODFFZ-DEOSSOPVSA-N 0 3 421.560 3.346 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009243975 557832361 /nfs/dbraw/zinc/83/23/61/557832361.db2.gz UJMPFAXNPCDYPE-BEFAXECRSA-N 0 3 408.410 3.352 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000019939134 558313176 /nfs/dbraw/zinc/31/31/76/558313176.db2.gz KAXPDURASNWMNN-FQEVSTJZSA-N 0 3 412.461 3.364 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019949617 558314810 /nfs/dbraw/zinc/31/48/10/558314810.db2.gz AUHFZAHUJDENCP-QGZVFWFLSA-N 0 3 415.471 3.186 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000020133175 558337312 /nfs/dbraw/zinc/33/73/12/558337312.db2.gz ZBFGFIIACQDZHM-FQEVSTJZSA-N 0 3 405.454 3.358 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1 ZINC000020149933 558340394 /nfs/dbraw/zinc/34/03/94/558340394.db2.gz QVQJDNIGSGIPTI-FQEVSTJZSA-N 0 3 412.461 3.364 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000012969987 558488580 /nfs/dbraw/zinc/48/85/80/558488580.db2.gz SXMVBZBPXVTIPT-OAQYLSRUSA-N 0 3 423.513 3.399 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000017824650 558828080 /nfs/dbraw/zinc/82/80/80/558828080.db2.gz FGLFUVVZQWAHDS-GOSISDBHSA-N 0 3 400.500 3.205 50 30 HGEAHN O=C1C[C@H](c2ccc(F)cc2)[C@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000013571592 558844649 /nfs/dbraw/zinc/84/46/49/558844649.db2.gz FXLNDTHFEDSOJP-QIJUGHKUSA-N 0 3 404.445 3.414 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccn1 ZINC000013719367 558859344 /nfs/dbraw/zinc/85/93/44/558859344.db2.gz LJYDVBYPBDFQEN-FQEVSTJZSA-N 0 3 404.470 3.093 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1F ZINC000013731221 558861047 /nfs/dbraw/zinc/86/10/47/558861047.db2.gz ZSXAYMPLMMLUQV-IBGZPJMESA-N 0 3 416.424 3.113 50 30 HGEAHN CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@H]3C=CC=C[C@@H]23)C1=O ZINC000100853464 559141308 /nfs/dbraw/zinc/14/13/08/559141308.db2.gz YYNHUHDXGKLILK-LZBJPBGQSA-N 0 3 416.477 3.452 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000102622344 560818331 /nfs/dbraw/zinc/81/83/31/560818331.db2.gz PHSPKNPGSNJERP-NHFXJNLRSA-N 0 3 423.469 3.358 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800536 560828468 /nfs/dbraw/zinc/82/84/68/560828468.db2.gz FSPZHJTZIKJIHD-VCJOYTQFSA-N 0 3 408.410 3.196 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)s1 ZINC000102856432 560830895 /nfs/dbraw/zinc/83/08/95/560830895.db2.gz PAGYKZBTHHEUBX-HVESIFNPSA-N 0 3 417.506 3.272 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1 ZINC000102876164 560831951 /nfs/dbraw/zinc/83/19/51/560831951.db2.gz TZASLSULUMOSKQ-MRJHHRETSA-N 0 3 408.498 3.377 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000005799444 568735066 /nfs/dbraw/zinc/73/50/66/568735066.db2.gz YZOHAQZXSKUZMG-LFVOPCPISA-N 0 3 413.905 3.499 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000005799879 568735236 /nfs/dbraw/zinc/73/52/36/568735236.db2.gz WJRRYGKHFIZPOS-LFVOPCPISA-N 0 3 414.889 3.332 50 30 HGEAHN CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1 ZINC000034890437 568831343 /nfs/dbraw/zinc/83/13/43/568831343.db2.gz DHBFYWMOMOKCJU-CABCVRRESA-N 0 3 403.548 3.348 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1 ZINC000004312652 568961095 /nfs/dbraw/zinc/96/10/95/568961095.db2.gz MKNDKSAMYPWHDD-LFVOPCPISA-N 0 3 400.425 3.338 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1 ZINC000006078404 568993180 /nfs/dbraw/zinc/99/31/80/568993180.db2.gz FXYFBUNXQHUBFJ-JBCNATCCSA-N 0 3 423.513 3.162 50 30 HGEAHN CCCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006564541 569066180 /nfs/dbraw/zinc/06/61/80/569066180.db2.gz FIPSOXDBDMSCHZ-MRJHHRETSA-N 0 3 423.513 3.244 50 30 HGEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1 ZINC000006812708 569136673 /nfs/dbraw/zinc/13/66/73/569136673.db2.gz JUBQJSXVYIYEKS-MRJHHRETSA-N 0 3 406.482 3.235 50 30 HGEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 ZINC000017147592 569275607 /nfs/dbraw/zinc/27/56/07/569275607.db2.gz HSPWISAOGZUHPE-NRFANRHFSA-N 0 3 418.497 3.173 50 30 HGEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1 ZINC000017147592 569275609 /nfs/dbraw/zinc/27/56/09/569275609.db2.gz HSPWISAOGZUHPE-NRFANRHFSA-N 0 3 418.497 3.173 50 30 HGEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OC(C)C ZINC000019972621 569281839 /nfs/dbraw/zinc/28/18/39/569281839.db2.gz DGOXDLDYNQVJAO-OAQYLSRUSA-N 0 3 423.513 3.317 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C#N)cc1 ZINC000032777030 519176263 /nfs/dbraw/zinc/17/62/63/519176263.db2.gz JEQCCCWAXGBPIG-UHFFFAOYSA-N 0 3 410.547 3.095 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccnc1 ZINC000019973950 558317081 /nfs/dbraw/zinc/31/70/81/558317081.db2.gz BAQGLIJFVHBJBR-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC ZINC000020190465 558344578 /nfs/dbraw/zinc/34/45/78/558344578.db2.gz RXLIWYMGOFPPLH-NRFANRHFSA-N 0 3 424.497 3.152 50 30 HGEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020357370 558357674 /nfs/dbraw/zinc/35/76/74/558357674.db2.gz LBNKRXDKBDGRMN-QVKFZJNVSA-N 0 3 424.497 3.441 50 30 HGEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000013127695 558519313 /nfs/dbraw/zinc/51/93/13/558519313.db2.gz DNMQGRSOFVOOCC-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)o1 ZINC000005488684 560597660 /nfs/dbraw/zinc/59/76/60/560597660.db2.gz XEONTLQESITASS-WOOAAIBNSA-N 0 3 400.450 3.491 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 ZINC000102733017 560822660 /nfs/dbraw/zinc/82/26/60/560822660.db2.gz VFBXAKHAZADOHK-YDJIHCHBSA-N 0 3 405.454 3.201 50 30 HGEAHN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102711598 560822982 /nfs/dbraw/zinc/82/29/82/560822982.db2.gz FGLNVAHGVDVEQX-MRJHHRETSA-N 0 3 408.498 3.377 50 30 HGEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000102751698 560825570 /nfs/dbraw/zinc/82/55/70/560825570.db2.gz OEZYOTUCPLSDGK-MRJHHRETSA-N 0 3 424.545 3.144 50 30 HGEAHN C=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@@H]2CO)cc(OC)c1OC ZINC000096007073 568683107 /nfs/dbraw/zinc/68/31/07/568683107.db2.gz ZPDILVIUFWPTFJ-JOCHJYFZSA-N 0 3 424.541 3.319 50 30 HGEAHN C=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)cc(OC)c1OC ZINC000096007074 568683208 /nfs/dbraw/zinc/68/32/08/568683208.db2.gz ZPDILVIUFWPTFJ-QFIPXVFZSA-N 0 3 424.541 3.319 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1 ZINC000005799467 568734985 /nfs/dbraw/zinc/73/49/85/568734985.db2.gz APOXRNFKOBAMMI-MRJHHRETSA-N 0 3 423.513 3.162 50 30 HGEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccc(F)cc1)C2 ZINC000014746192 569003662 /nfs/dbraw/zinc/00/36/62/569003662.db2.gz OWQLMAUPVKNKPE-SFHVURJKSA-N 0 3 414.550 3.044 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1 ZINC000006787123 569121924 /nfs/dbraw/zinc/12/19/24/569121924.db2.gz FHOJGSURKNCZMG-NHFXJNLRSA-N 0 3 405.454 3.201 50 30 HGEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000006787140 569121927 /nfs/dbraw/zinc/12/19/27/569121927.db2.gz CYUNVXNORQIOCE-NHFXJNLRSA-N 0 3 410.470 3.218 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006812676 569136576 /nfs/dbraw/zinc/13/65/76/569136576.db2.gz JGIOIOWPGXDMTK-HVESIFNPSA-N 0 3 415.471 3.030 50 30 HGEAHN CC(C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616944 569247577 /nfs/dbraw/zinc/24/75/77/569247577.db2.gz ZCXJFGLFDILMEQ-IAGOWNOFSA-N 0 3 412.515 3.020 50 30 HGEAHN CN1CC[C@@H](NCC(=O)Nc2cc(Cl)ccc2C#N)[C@@H]1c1ccc(F)c(F)c1 ZINC000253415689 569367095 /nfs/dbraw/zinc/36/70/95/569367095.db2.gz DXJIPLBMCOOURS-XLIONFOSSA-N 0 3 404.848 3.463 50 30 HGEAHN C#CCN1CC[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CCC1=O ZINC000020774985 518271026 /nfs/dbraw/zinc/27/10/26/518271026.db2.gz HNUFBKPNGTWQCQ-DEOSSOPVSA-N 0 3 401.554 3.408 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C ZINC000019972580 558316266 /nfs/dbraw/zinc/31/62/66/558316266.db2.gz MWJBZKRQYYUPKJ-OAQYLSRUSA-N 0 3 408.498 3.452 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1 ZINC000019972614 558316343 /nfs/dbraw/zinc/31/63/43/558316343.db2.gz SWKDMCAXFFPLAU-NRFANRHFSA-N 0 3 423.513 3.319 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccn1 ZINC000020029250 558323655 /nfs/dbraw/zinc/32/36/55/558323655.db2.gz YLHQWILBEFSBNQ-QGZVFWFLSA-N 0 3 414.531 3.075 50 30 HGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020057756 558329024 /nfs/dbraw/zinc/32/90/24/558329024.db2.gz BMBDYVMZOZAUHG-HXUWFJFHSA-N 0 3 412.461 3.364 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1 ZINC000020149895 558340384 /nfs/dbraw/zinc/34/03/84/558340384.db2.gz WJODJSJPSWQRHP-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020264773 558352574 /nfs/dbraw/zinc/35/25/74/558352574.db2.gz XPELIZIFTLZBHY-FQEVSTJZSA-N 0 3 410.470 3.374 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000013548067 558538463 /nfs/dbraw/zinc/53/84/63/558538463.db2.gz QKPHFEANDPSSJI-HXUWFJFHSA-N 0 3 423.469 3.433 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005595800 560628382 /nfs/dbraw/zinc/62/83/82/560628382.db2.gz ZLEYTPTVCILWQX-JBCNATCCSA-N 0 3 408.498 3.377 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1 ZINC000102530508 560813256 /nfs/dbraw/zinc/81/32/56/560813256.db2.gz YOQQRDGEUCLNRF-MRJHHRETSA-N 0 3 423.513 3.162 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1F ZINC000102754657 560825855 /nfs/dbraw/zinc/82/58/55/560825855.db2.gz XALQKVCBITZMGS-GHNGSUTGSA-N 0 3 418.490 3.269 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800540 560828497 /nfs/dbraw/zinc/82/84/97/560828497.db2.gz FSPZHJTZIKJIHD-DWEDTRNSSA-N 0 3 408.410 3.196 50 30 HGEAHN COc1ccc([C@@H]2CC(=O)C([C@@H]3NCCc4ccccc43)C(=O)[C@@H]2n2cncn2)cc1 ZINC000106347319 560890457 /nfs/dbraw/zinc/89/04/57/560890457.db2.gz DSUPBOWGYAQECD-WWPVKYPJSA-N 0 3 416.481 3.284 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(Cc2ccccc2)CC1 ZINC000020111361 568588827 /nfs/dbraw/zinc/58/88/27/568588827.db2.gz GYITWWJGOHLJSX-FAXZPQNASA-N 0 3 424.585 3.331 50 30 biogenic HGEAHN Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020219488 568595010 /nfs/dbraw/zinc/59/50/10/568595010.db2.gz CJVYDXRTBQAEHY-MRXNPFEDSA-N 0 3 403.504 3.191 50 30 HGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020263803 568596450 /nfs/dbraw/zinc/59/64/50/568596450.db2.gz ZCRIKBNOBAZITG-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1 ZINC000005799816 568734955 /nfs/dbraw/zinc/73/49/55/568734955.db2.gz BMCSVYFJOZCOPV-YDJIHCHBSA-N 0 3 412.461 3.208 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1 ZINC000005799459 568734980 /nfs/dbraw/zinc/73/49/80/568734980.db2.gz FMLJWDIMCKVBHR-JBCNATCCSA-N 0 3 423.513 3.244 50 30 HGEAHN C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1 ZINC000012583729 568995366 /nfs/dbraw/zinc/99/53/66/568995366.db2.gz NQKBBPUXHOINFQ-IBGZPJMESA-N 0 3 410.518 3.260 50 30 HGEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccc(F)cc1)C2 ZINC000014746191 569003625 /nfs/dbraw/zinc/00/36/25/569003625.db2.gz OWQLMAUPVKNKPE-GOSISDBHSA-N 0 3 414.550 3.044 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006787104 569121949 /nfs/dbraw/zinc/12/19/49/569121949.db2.gz JGIOIOWPGXDMTK-GROYHEBESA-N 0 3 415.471 3.030 50 30 HGEAHN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OC(C)C ZINC000019972622 569281966 /nfs/dbraw/zinc/28/19/66/569281966.db2.gz DGOXDLDYNQVJAO-NRFANRHFSA-N 0 3 423.513 3.317 50 30 HGEAHN CC1=C2[C@H]3OC(=O)[C@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000012658134 569402412 /nfs/dbraw/zinc/40/24/12/569402412.db2.gz RPDUTZMLPJVYHS-CMFCGQGCSA-N 0 3 409.526 3.454 50 30 biogenic HGEAHN CN1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)cc2C1 ZINC000019597394 569424982 /nfs/dbraw/zinc/42/49/82/569424982.db2.gz NVTSBFYIXCBIQC-UHFFFAOYSA-N 0 3 423.567 3.484 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccccc1 ZINC000032777011 519175428 /nfs/dbraw/zinc/17/54/28/519175428.db2.gz IZWAJAULLGCABV-GOSISDBHSA-N 0 3 413.591 3.462 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000032777074 519176394 /nfs/dbraw/zinc/17/63/94/519176394.db2.gz DLMXZMAIZMFQHZ-ROUUACIJSA-N 0 3 405.612 3.280 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000102509158 519778204 /nfs/dbraw/zinc/77/82/04/519778204.db2.gz YVSBLJFOZPFKML-JBCNATCCSA-N 0 3 423.513 3.242 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000006781925 557720761 /nfs/dbraw/zinc/72/07/61/557720761.db2.gz QJCXFMDBDYOGAF-HXUWFJFHSA-N 0 3 409.486 3.009 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019884507 558301949 /nfs/dbraw/zinc/30/19/49/558301949.db2.gz GJPZLWRSUGSUBD-IBGZPJMESA-N 0 3 409.442 3.125 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1 ZINC000020133163 558337273 /nfs/dbraw/zinc/33/72/73/558337273.db2.gz REZZCYOURUGSLE-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000013127219 558519106 /nfs/dbraw/zinc/51/91/06/558519106.db2.gz YAFIUYBQXMHLKW-NRFANRHFSA-N 0 3 423.513 3.256 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000013721957 558859065 /nfs/dbraw/zinc/85/90/65/558859065.db2.gz OXGZZECNTZXIDR-SFHVURJKSA-N 0 3 416.909 3.210 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1F ZINC000013719777 558859497 /nfs/dbraw/zinc/85/94/97/558859497.db2.gz YFIWOETXQBMGEK-LJQANCHMSA-N 0 3 416.424 3.113 50 30 HGEAHN CO[C@H]1CCN(CCCOc2cccc(C#N)c2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000097082008 559049071 /nfs/dbraw/zinc/04/90/71/559049071.db2.gz ABONCZHBUIBPGO-OALUTQOASA-N 0 3 403.523 3.331 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000005564221 560615726 /nfs/dbraw/zinc/61/57/26/560615726.db2.gz NAWCHYGPAKNFFV-WOOAAIBNSA-N 0 3 413.905 3.499 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102509104 560814830 /nfs/dbraw/zinc/81/48/30/560814830.db2.gz SGOOHTCWUHRINS-NHFXJNLRSA-N 0 3 423.469 3.277 50 30 HGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102711605 560823019 /nfs/dbraw/zinc/82/30/19/560823019.db2.gz FGLNVAHGVDVEQX-JBCNATCCSA-N 0 3 408.498 3.377 50 30 HGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102865686 560832730 /nfs/dbraw/zinc/83/27/30/560832730.db2.gz CTFDHMNFBAHRSC-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1C ZINC000102931268 560835398 /nfs/dbraw/zinc/83/53/98/560835398.db2.gz QUNLFNDFSRECDV-LFVOPCPISA-N 0 3 414.527 3.439 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1 ZINC000020192475 568593712 /nfs/dbraw/zinc/59/37/12/568593712.db2.gz AYLAULNEYBOWAR-NRFANRHFSA-N 0 3 423.513 3.319 50 30 HGEAHN COc1ccc(C(=O)N2CCC[C@@]3(C2)Nc2cccnc2N=C3NC2CCCC2)cn1 ZINC000096309796 568673965 /nfs/dbraw/zinc/67/39/65/568673965.db2.gz LAHBSYGCYBNNSM-QHCPKHFHSA-N 0 3 420.517 3.339 50 30 biogenic HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1 ZINC000005799812 568734965 /nfs/dbraw/zinc/73/49/65/568734965.db2.gz ZXYKJZOXLYVMOA-YDJIHCHBSA-N 0 3 412.461 3.208 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000005799808 568735045 /nfs/dbraw/zinc/73/50/45/568735045.db2.gz LLAHOBXYJROYBD-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN CN(CCOc1ccc(Br)cc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000008036349 568969829 /nfs/dbraw/zinc/96/98/29/568969829.db2.gz YTPFRDGVDWSSNF-KRWDZBQOSA-N 0 3 405.292 3.071 50 30 HGEAHN CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(CCOc3ccc(F)cc3)CC2)cc1 ZINC000012456901 568994944 /nfs/dbraw/zinc/99/49/44/568994944.db2.gz LULKCTZAHOQHKS-UHFFFAOYSA-N 0 3 424.516 3.061 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1 ZINC000006187663 569029592 /nfs/dbraw/zinc/02/95/92/569029592.db2.gz DGOWRSKIBXWCKW-YDJIHCHBSA-N 0 3 410.470 3.218 50 30 HGEAHN C=CCN(CC=C)[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C ZINC000032829517 518772194 /nfs/dbraw/zinc/77/21/94/518772194.db2.gz ANGRSARWDSRUES-OAQYLSRUSA-N 0 3 416.522 3.178 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC1CCCCCC1 ZINC000032777032 519176348 /nfs/dbraw/zinc/17/63/48/519176348.db2.gz OBXSCSAGVNITHV-UHFFFAOYSA-N 0 3 405.612 3.424 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000032776982 519177700 /nfs/dbraw/zinc/17/77/00/519177700.db2.gz HCIAUJATXNQYIC-UHFFFAOYSA-N 0 3 415.563 3.232 50 30 HGEAHN CCCOc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102524861 520466660 /nfs/dbraw/zinc/46/66/60/520466660.db2.gz GNGMEXJSEWPCJZ-JBCNATCCSA-N 0 3 423.513 3.244 50 30 HGEAHN COc1cc(CNCc2ccccc2)cc(I)c1OCC#N ZINC000002741107 557375459 /nfs/dbraw/zinc/37/54/59/557375459.db2.gz WEROIUFEDPERBK-UHFFFAOYSA-N 0 3 408.239 3.492 50 30 HGEAHN O=C1C[C@@H](c2ccc(F)cc2)[C@H](n2cncn2)C(=O)C1[C@H]1NCCc2ccccc21 ZINC000004024451 557505536 /nfs/dbraw/zinc/50/55/36/557505536.db2.gz FXLNDTHFEDSOJP-NYVOZVTQSA-N 0 3 404.445 3.414 50 30 HGEAHN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1 ZINC000019973847 558316792 /nfs/dbraw/zinc/31/67/92/558316792.db2.gz TVNHSZHOSLTFPX-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000013216269 558526228 /nfs/dbraw/zinc/52/62/28/558526228.db2.gz NPXMDFOWJDGDQK-OAQYLSRUSA-N 0 3 423.513 3.400 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000017750863 558828014 /nfs/dbraw/zinc/82/80/14/558828014.db2.gz XDAOGJSWUKDEDK-OAQYLSRUSA-N 0 3 424.497 3.152 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000018087804 558831010 /nfs/dbraw/zinc/83/10/10/558831010.db2.gz BUNFAOMYMMJAPL-HXUWFJFHSA-N 0 3 412.461 3.364 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1cccnc1 ZINC000013683627 558854958 /nfs/dbraw/zinc/85/49/58/558854958.db2.gz XPDNAKDXYOJPEY-OAQYLSRUSA-N 0 3 418.497 3.103 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccncc1 ZINC000013719131 558859350 /nfs/dbraw/zinc/85/93/50/558859350.db2.gz IYGPXVUMLXFMAK-OAQYLSRUSA-N 0 3 418.497 3.103 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 ZINC000005408690 560583749 /nfs/dbraw/zinc/58/37/49/560583749.db2.gz FONVHHZIRQQHHQ-NHFXJNLRSA-N 0 3 412.461 3.208 50 30 HGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000005565245 560615954 /nfs/dbraw/zinc/61/59/54/560615954.db2.gz QYFFMLYRBVDKDQ-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313407 560791539 /nfs/dbraw/zinc/79/15/39/560791539.db2.gz KRPGDJGEQLAZSR-MRJHHRETSA-N 0 3 424.472 3.374 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102516146 560815454 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0 3 405.545 3.195 50 30 HGEAHN Cc1oc2ncn(CCCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(C#N)cc1 ZINC000096134215 568702071 /nfs/dbraw/zinc/70/20/71/568702071.db2.gz WFDOVZYYMIJVNI-UHFFFAOYSA-N 0 3 419.485 3.298 50 30 HGEAHN CC1=C2[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000004027252 568878370 /nfs/dbraw/zinc/87/83/70/568878370.db2.gz RPDUTZMLPJVYHS-RMTAFTADSA-N 0 3 409.526 3.454 50 30 biogenic HGEAHN C=C1CC[C@H]2[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@]12C ZINC000059408685 568952895 /nfs/dbraw/zinc/95/28/95/568952895.db2.gz JQLKAAOKGOHJGL-BILOGZCBSA-N 0 3 408.542 3.110 50 30 biogenic HGEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1cccc(F)c1)C2 ZINC000014733039 569003585 /nfs/dbraw/zinc/00/35/85/569003585.db2.gz FXWJSXWXARUOGT-GOSISDBHSA-N 0 3 414.550 3.044 50 30 HGEAHN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000006564851 569066208 /nfs/dbraw/zinc/06/62/08/569066208.db2.gz OMDXSNGGCHRAFS-JBCNATCCSA-N 0 3 406.482 3.235 50 30 HGEAHN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000006564855 569066233 /nfs/dbraw/zinc/06/62/33/569066233.db2.gz OMDXSNGGCHRAFS-MRJHHRETSA-N 0 3 406.482 3.235 50 30 HGEAHN COc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1 ZINC000039936135 571135097 /nfs/dbraw/zinc/13/50/97/571135097.db2.gz WIRSZDUJZMZDFW-URXFXBBRSA-N 0 3 409.530 3.123 50 30 HGEAHN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009067799 571218317 /nfs/dbraw/zinc/21/83/17/571218317.db2.gz ZAVDZSVJTPOYPP-JBCNATCCSA-N 0 3 424.472 3.374 50 30 HGEAHN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000102878383 520841916 /nfs/dbraw/zinc/84/19/16/520841916.db2.gz HIRNIIDINWZAOS-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)C(=O)[C@H]2n2cncn2)cc1 ZINC000036025378 525228708 /nfs/dbraw/zinc/22/87/08/525228708.db2.gz DSUPBOWGYAQECD-VJBMBRPKSA-N 0 3 416.481 3.284 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1 ZINC000020150171 525781447 /nfs/dbraw/zinc/78/14/47/525781447.db2.gz QLJGKPYGJXPIES-HXUWFJFHSA-N 0 3 412.461 3.364 50 30 HGEAHN OCCC#Cc1ccc(CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000023373177 527530583 /nfs/dbraw/zinc/53/05/83/527530583.db2.gz QQUCIEHWBODFFZ-XMMPIXPASA-N 0 3 421.560 3.346 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019882762 558301498 /nfs/dbraw/zinc/30/14/98/558301498.db2.gz PZSLPCRHWBWQTK-LJQANCHMSA-N 0 3 409.442 3.125 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccncc1 ZINC000019973945 558317033 /nfs/dbraw/zinc/31/70/33/558317033.db2.gz ALANPOZZBHERQI-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1 ZINC000020133158 558337291 /nfs/dbraw/zinc/33/72/91/558337291.db2.gz REZZCYOURUGSLE-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl ZINC000017137743 558823599 /nfs/dbraw/zinc/82/35/99/558823599.db2.gz NGTASPXKCBACGA-GOSISDBHSA-N 0 3 418.877 3.472 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccco1 ZINC000013727108 558859816 /nfs/dbraw/zinc/85/98/16/558859816.db2.gz KYOBONJOAVHJFG-HXUWFJFHSA-N 0 3 407.470 3.301 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(OC)c1 ZINC000013728049 558860965 /nfs/dbraw/zinc/86/09/65/558860965.db2.gz RLJJRIWARMBGEB-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1 ZINC000017196387 560703790 /nfs/dbraw/zinc/70/37/90/560703790.db2.gz XYHXJTSZPXBVFO-OAQYLSRUSA-N 0 3 424.497 3.239 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)s1 ZINC000018212339 560784676 /nfs/dbraw/zinc/78/46/76/560784676.db2.gz AYSRBHSVVDUWEG-KRWDZBQOSA-N 0 3 417.506 3.429 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102491001 560812128 /nfs/dbraw/zinc/81/21/28/560812128.db2.gz DGIAPAGFYAPFEH-NHFXJNLRSA-N 0 3 412.461 3.208 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccn1 ZINC000020219280 568594974 /nfs/dbraw/zinc/59/49/74/568594974.db2.gz VKHXEFPXGXHSIS-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN CCCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020442918 568607809 /nfs/dbraw/zinc/60/78/09/568607809.db2.gz FFMIVNLBGSMVSL-OAQYLSRUSA-N 0 3 423.513 3.400 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1 ZINC000006787063 569121974 /nfs/dbraw/zinc/12/19/74/569121974.db2.gz NKQWEJPEDYXZCQ-YDJIHCHBSA-N 0 3 405.454 3.201 50 30 HGEAHN CCCCN(CCCC)c1ccc(C(NCCO)=c2ccc(=C(C#N)C#N)cc2)cc1 ZINC000002274757 569327728 /nfs/dbraw/zinc/32/77/28/569327728.db2.gz JEHLMLBTFDBQRZ-UHFFFAOYSA-N 0 3 416.569 3.029 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051588 569403202 /nfs/dbraw/zinc/40/32/02/569403202.db2.gz 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C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1 ZINC000020229904 558349832 /nfs/dbraw/zinc/34/98/32/558349832.db2.gz ASRIKPSTSVCHLI-OAQYLSRUSA-N 0 3 406.482 3.391 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1OC ZINC000013127725 558519447 /nfs/dbraw/zinc/51/94/47/558519447.db2.gz VSGYDMXYSHSMSU-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000019582246 558937397 /nfs/dbraw/zinc/93/73/97/558937397.db2.gz XHNRPNXLHMQWCR-IBGZPJMESA-N 0 3 400.425 3.495 50 30 HGEAHN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1 ZINC000023127529 559015876 /nfs/dbraw/zinc/01/58/76/559015876.db2.gz OSAVZRGCMJLWLH-UHFFFAOYSA-N 0 3 416.934 3.240 50 30 HGEAHN CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCC2=CN[C@@H]3C=CC=C[C@H]23)C1=O ZINC000100853460 559141334 /nfs/dbraw/zinc/14/13/34/559141334.db2.gz YYNHUHDXGKLILK-DMWDEFMLSA-N 0 3 416.477 3.452 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Cl)c1 ZINC000102485383 560811798 /nfs/dbraw/zinc/81/17/98/560811798.db2.gz QIZIVGPDVYJEJQ-WOOAAIBNSA-N 0 3 413.905 3.499 50 30 HGEAHN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102706887 560820582 /nfs/dbraw/zinc/82/05/82/560820582.db2.gz XHTATCQEHCKUDD-YDJIHCHBSA-N 0 3 424.497 3.077 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 ZINC000102706260 560820650 /nfs/dbraw/zinc/82/06/50/560820650.db2.gz YHKCAJNMQJEOPH-NHFXJNLRSA-N 0 3 412.486 3.440 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 ZINC000102733020 560822573 /nfs/dbraw/zinc/82/25/73/560822573.db2.gz VFBXAKHAZADOHK-NHFXJNLRSA-N 0 3 405.454 3.201 50 30 HGEAHN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000102744224 560823795 /nfs/dbraw/zinc/82/37/95/560823795.db2.gz WLFPRBOEGYNOSJ-SELCWUDQSA-N 0 3 418.877 3.315 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccco1 ZINC000102753564 560825737 /nfs/dbraw/zinc/82/57/37/560825737.db2.gz NTLYQTPBEWZDOV-NHFXJNLRSA-N 0 3 407.470 3.145 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)s1 ZINC000102876229 560832681 /nfs/dbraw/zinc/83/26/81/560832681.db2.gz KTZQDSPGJPZZKY-GROYHEBESA-N 0 3 417.506 3.272 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1 ZINC000102883348 560833960 /nfs/dbraw/zinc/83/39/60/560833960.db2.gz VQMXBBBYMLUYEP-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000020263800 568596402 /nfs/dbraw/zinc/59/64/02/568596402.db2.gz ZCRIKBNOBAZITG-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN Cc1cc(C)c(C#N)c(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1 ZINC000095384345 568603592 /nfs/dbraw/zinc/60/35/92/568603592.db2.gz LEHFISIEEXDMMH-WWPVKYPJSA-N 0 3 402.498 3.365 50 30 HGEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059410298 568953083 /nfs/dbraw/zinc/95/30/83/568953083.db2.gz ZIAHOSBBOSKRBE-PTHIUPCUSA-N 0 3 410.558 3.334 50 30 biogenic HGEAHN C#Cc1cccc(C(=O)N2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)c1 ZINC000011997272 568992685 /nfs/dbraw/zinc/99/26/85/568992685.db2.gz GJNGPSJIGKEZTO-QFIPXVFZSA-N 0 3 406.526 3.464 50 30 HGEAHN CC(C)(C)C(=O)Nc1ccnn1C1CCN(Cc2ccc(C#CCCO)cc2)CC1 ZINC000012023818 568993264 /nfs/dbraw/zinc/99/32/64/568993264.db2.gz DFJXOSRQPOLJNU-UHFFFAOYSA-N 0 3 408.546 3.439 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019884826 569007946 /nfs/dbraw/zinc/00/79/46/569007946.db2.gz VPHXNKREYYLFFS-SFHVURJKSA-N 0 3 400.500 3.287 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009088783 571219907 /nfs/dbraw/zinc/21/99/07/571219907.db2.gz SXGDGJJMHDPUBU-MRJHHRETSA-N 0 3 424.497 3.164 50 30 HGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009088783 571219908 /nfs/dbraw/zinc/21/99/08/571219908.db2.gz SXGDGJJMHDPUBU-MRJHHRETSA-N 0 3 424.497 3.164 50 30 HGEAHN C=CCN(CC=C)[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C ZINC000032829520 518772601 /nfs/dbraw/zinc/77/26/01/518772601.db2.gz ANGRSARWDSRUES-NRFANRHFSA-N 0 3 416.522 3.178 50 30 HGEAHN Cc1cc(C)nc(NC(=N)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019921326 558307208 /nfs/dbraw/zinc/30/72/08/558307208.db2.gz WECRAELOTDVYDK-UHFFFAOYSA-N 0 3 400.530 3.447 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019949612 558314794 /nfs/dbraw/zinc/31/47/94/558314794.db2.gz AUHFZAHUJDENCP-KRWDZBQOSA-N 0 3 415.471 3.186 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1OC ZINC000013127724 558519392 /nfs/dbraw/zinc/51/93/92/558519392.db2.gz VSGYDMXYSHSMSU-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000013127694 558519428 /nfs/dbraw/zinc/51/94/28/558519428.db2.gz DNMQGRSOFVOOCC-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1F ZINC000013731218 558861033 /nfs/dbraw/zinc/86/10/33/558861033.db2.gz ZSXAYMPLMMLUQV-LJQANCHMSA-N 0 3 416.424 3.113 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1 ZINC000005488705 560597744 /nfs/dbraw/zinc/59/77/44/560597744.db2.gz MWXOCGLWOZJAJQ-NHFXJNLRSA-N 0 3 412.486 3.360 50 30 HGEAHN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102374318 560810651 /nfs/dbraw/zinc/81/06/51/560810651.db2.gz JZRBIIFQWKQGSK-NHFXJNLRSA-N 0 3 412.486 3.440 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1 ZINC000102861664 560832062 /nfs/dbraw/zinc/83/20/62/560832062.db2.gz ZNZZXTXRBLFCAI-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)c1 ZINC000102863322 560832344 /nfs/dbraw/zinc/83/23/44/560832344.db2.gz AFMLICFDXIANKB-WOOAAIBNSA-N 0 3 414.527 3.439 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)c1 ZINC000102863324 560832346 /nfs/dbraw/zinc/83/23/46/560832346.db2.gz AFMLICFDXIANKB-LFVOPCPISA-N 0 3 414.527 3.439 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006785356 569121679 /nfs/dbraw/zinc/12/16/79/569121679.db2.gz GMWCZHVAUPFUNF-LCPUNJGISA-N 0 3 423.469 3.358 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006812675 569136620 /nfs/dbraw/zinc/13/66/20/569136620.db2.gz WRAPKCFJUGOBFH-GHNGSUTGSA-N 0 3 400.500 3.130 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051586 569403237 /nfs/dbraw/zinc/40/32/37/569403237.db2.gz HZXWBBKUNZOOBZ-NMVSFQQOSA-N 0 3 410.558 3.336 50 30 biogenic HGEAHN COc1ccc([C@@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1 ZINC000039936134 571135051 /nfs/dbraw/zinc/13/50/51/571135051.db2.gz WIRSZDUJZMZDFW-XUZZJYLKSA-N 0 3 409.530 3.123 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009088132 571219980 /nfs/dbraw/zinc/21/99/80/571219980.db2.gz SXGDGJJMHDPUBU-JBCNATCCSA-N 0 3 424.497 3.164 50 30 HGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009088132 571219983 /nfs/dbraw/zinc/21/99/83/571219983.db2.gz SXGDGJJMHDPUBU-JBCNATCCSA-N 0 3 424.497 3.164 50 30 HGEAHN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccco3)oc21 ZINC000009271266 571244391 /nfs/dbraw/zinc/24/43/91/571244391.db2.gz KETFMFIJVRHGSS-WOOAAIBNSA-N 0 3 424.453 3.408 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1OC ZINC000004326541 558259202 /nfs/dbraw/zinc/25/92/02/558259202.db2.gz ZGEGXBPGQWGPFA-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1 ZINC000019973846 558316773 /nfs/dbraw/zinc/31/67/73/558316773.db2.gz TVNHSZHOSLTFPX-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1 ZINC000020133179 558337533 /nfs/dbraw/zinc/33/75/33/558337533.db2.gz ZBFGFIIACQDZHM-HXUWFJFHSA-N 0 3 405.454 3.358 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1 ZINC000020230954 558350096 /nfs/dbraw/zinc/35/00/96/558350096.db2.gz KAPNIJOBWCTILO-LJQANCHMSA-N 0 3 414.889 3.489 50 30 HGEAHN COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCN(C)C)ccc1O ZINC000012467996 558420906 /nfs/dbraw/zinc/42/09/06/558420906.db2.gz FGDPBCAJJBRQIA-NRFANRHFSA-N 0 3 424.497 3.158 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(C)c1 ZINC000018142156 558832023 /nfs/dbraw/zinc/83/20/23/558832023.db2.gz FGLFUVVZQWAHDS-SFHVURJKSA-N 0 3 400.500 3.205 50 30 HGEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000005565248 560616029 /nfs/dbraw/zinc/61/60/29/560616029.db2.gz XAIBWOJDXKMOIB-JBCNATCCSA-N 0 3 408.498 3.459 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(C)c1 ZINC000018145814 560779964 /nfs/dbraw/zinc/77/99/64/560779964.db2.gz ZSWQMZBDHXJZPO-NRFANRHFSA-N 0 3 424.497 3.152 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(OC)c1 ZINC000102746531 560824059 /nfs/dbraw/zinc/82/40/59/560824059.db2.gz GJWHUONRWHZBQI-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102751701 560825658 /nfs/dbraw/zinc/82/56/58/560825658.db2.gz OEZYOTUCPLSDGK-JBCNATCCSA-N 0 3 424.545 3.144 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)s1 ZINC000102856434 560830907 /nfs/dbraw/zinc/83/09/07/560830907.db2.gz PAGYKZBTHHEUBX-GROYHEBESA-N 0 3 417.506 3.272 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C ZINC000102866717 560832718 /nfs/dbraw/zinc/83/27/18/560832718.db2.gz AXBZPGMXCLMLJO-NHFXJNLRSA-N 0 3 412.461 3.126 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020130407 568589730 /nfs/dbraw/zinc/58/97/30/568589730.db2.gz HTOFFMWLCWLMDS-NRFANRHFSA-N 0 3 424.497 3.321 50 30 HGEAHN CCN(CC)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000020130407 568589732 /nfs/dbraw/zinc/58/97/32/568589732.db2.gz HTOFFMWLCWLMDS-NRFANRHFSA-N 0 3 424.497 3.321 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1 ZINC000020171078 568592289 /nfs/dbraw/zinc/59/22/89/568592289.db2.gz IQQDSZYUJJLESI-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000005799831 568735087 /nfs/dbraw/zinc/73/50/87/568735087.db2.gz IQASXXVNWJQYQZ-NHFXJNLRSA-N 0 3 412.461 3.208 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000005799834 568735401 /nfs/dbraw/zinc/73/54/01/568735401.db2.gz LLAHOBXYJROYBD-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN CN1CCC(CN(CCc2ccccc2)C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 ZINC000011873973 568992450 /nfs/dbraw/zinc/99/24/50/568992450.db2.gz XZCPBTHRVNSIJB-UHFFFAOYSA-N 0 3 408.542 3.429 50 30 HGEAHN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccccc1F)C2 ZINC000014749963 569003495 /nfs/dbraw/zinc/00/34/95/569003495.db2.gz SXXSMEFMUWTNQA-QGZVFWFLSA-N 0 3 414.550 3.044 50 30 HGEAHN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000006428371 569048820 /nfs/dbraw/zinc/04/88/20/569048820.db2.gz LFFUSSRDWUKBPT-NFGHKGSMSA-N 0 3 424.497 3.285 50 30 HGEAHN CC(C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616942 569247553 /nfs/dbraw/zinc/24/75/53/569247553.db2.gz ZCXJFGLFDILMEQ-SJORKVTESA-N 0 3 412.515 3.020 50 30 HGEAHN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000009041535 571214934 /nfs/dbraw/zinc/21/49/34/571214934.db2.gz DKJUJYTUNFEKGR-SJKOYZFVSA-N 0 3 414.439 3.414 50 30 HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccco1 ZINC000032777125 519175984 /nfs/dbraw/zinc/17/59/84/519175984.db2.gz VIMHFJLTATXKCK-INIZCTEOSA-N 0 3 403.552 3.055 50 30 HGEAHN Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)cc2)nc1O ZINC000008685740 557800192 /nfs/dbraw/zinc/80/01/92/557800192.db2.gz YRWAATZIKVZRTG-XLTHYULKSA-N 0 3 417.512 3.013 50 30 HGEAHN Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2C=NNC2=NC(=O)C(C)S2)cc1 ZINC000008685740 557800199 /nfs/dbraw/zinc/80/01/99/557800199.db2.gz YRWAATZIKVZRTG-XLTHYULKSA-N 0 3 417.512 3.013 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1 ZINC000020230420 558350120 /nfs/dbraw/zinc/35/01/20/558350120.db2.gz VJSACHIYNHZUMY-NRFANRHFSA-N 0 3 423.513 3.400 50 30 HGEAHN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000020357378 558357608 /nfs/dbraw/zinc/35/76/08/558357608.db2.gz LBNKRXDKBDGRMN-BTYIYWSLSA-N 0 3 424.497 3.441 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000016700321 558801538 /nfs/dbraw/zinc/80/15/38/558801538.db2.gz IPFPWESRVLJTBI-NRFANRHFSA-N 0 3 424.497 3.152 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000018045229 558830045 /nfs/dbraw/zinc/83/00/45/558830045.db2.gz XDAOGJSWUKDEDK-NRFANRHFSA-N 0 3 424.497 3.152 50 30 HGEAHN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000013688543 558855118 /nfs/dbraw/zinc/85/51/18/558855118.db2.gz KCPUOPFCPFQKHI-SFHVURJKSA-N 0 3 418.877 3.472 50 30 HGEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1F ZINC000013719780 558859540 /nfs/dbraw/zinc/85/95/40/558859540.db2.gz YFIWOETXQBMGEK-IBGZPJMESA-N 0 3 416.424 3.113 50 30 HGEAHN NC(=NOCC(=O)Nc1ccc(F)c(F)c1)c1ccccc1CN1CCCCC1 ZINC000058161082 558905338 /nfs/dbraw/zinc/90/53/38/558905338.db2.gz YLWHBSICGWISET-UHFFFAOYSA-N 0 3 402.445 3.226 50 30 HGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000102720199 560823529 /nfs/dbraw/zinc/82/35/29/560823529.db2.gz XDICYHPDMDBYTE-LFVOPCPISA-N 0 3 414.889 3.332 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000020149759 568590695 /nfs/dbraw/zinc/59/06/95/568590695.db2.gz MSQLSDXSYMQFDX-OAQYLSRUSA-N 0 3 424.497 3.234 50 30 HGEAHN CCCOc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020219592 568594991 /nfs/dbraw/zinc/59/49/91/568594991.db2.gz BCLKIBFQDREELI-NRFANRHFSA-N 0 3 423.513 3.400 50 30 HGEAHN Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CCCC3(C#N)CCOCC3)C2)cc1 ZINC000225627798 568658307 /nfs/dbraw/zinc/65/83/07/568658307.db2.gz JWWCTVGGBJGLQW-HXUWFJFHSA-N 0 3 419.591 3.086 50 30 HGEAHN Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CCCC3(C#N)CCOCC3)C2)cc1 ZINC000225627831 568658388 /nfs/dbraw/zinc/65/83/88/568658388.db2.gz JWWCTVGGBJGLQW-FQEVSTJZSA-N 0 3 419.591 3.086 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000006025084 568835741 /nfs/dbraw/zinc/83/57/41/568835741.db2.gz ZQMRJVCGVGQAGK-MRJHHRETSA-N 0 3 421.497 3.020 50 30 HGEAHN CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1 ZINC000004310187 568960597 /nfs/dbraw/zinc/96/05/97/568960597.db2.gz KKTOITAISCXMHG-SFHVURJKSA-N 0 3 407.518 3.255 50 30 HGEAHN CN(CCOc1ccc(Br)cc1)C[C@@H](O)COc1ccc(C#N)cc1 ZINC000008036350 568969816 /nfs/dbraw/zinc/96/98/16/568969816.db2.gz YTPFRDGVDWSSNF-QGZVFWFLSA-N 0 3 405.292 3.071 50 30 HGEAHN C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1 ZINC000012583723 568995086 /nfs/dbraw/zinc/99/50/86/568995086.db2.gz NQKBBPUXHOINFQ-LJQANCHMSA-N 0 3 410.518 3.260 50 30 HGEAHN CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NC[C@H]3CCCO3)CC2)s1 ZINC000012594807 568995389 /nfs/dbraw/zinc/99/53/89/568995389.db2.gz WRWWTTZALOXIEQ-LJQANCHMSA-N 0 3 418.603 3.158 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000104189791 569050354 /nfs/dbraw/zinc/05/03/54/569050354.db2.gz UZCOARYBSKOFJR-JBCNATCCSA-N 0 3 424.497 3.077 50 30 HGEAHN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006781932 569120533 /nfs/dbraw/zinc/12/05/33/569120533.db2.gz JZRBIIFQWKQGSK-YDJIHCHBSA-N 0 3 412.486 3.440 50 30 HGEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 ZINC000017147595 569275544 /nfs/dbraw/zinc/27/55/44/569275544.db2.gz HSPWISAOGZUHPE-OAQYLSRUSA-N 0 3 418.497 3.173 50 30 HGEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 ZINC000017147595 569275545 /nfs/dbraw/zinc/27/55/45/569275545.db2.gz HSPWISAOGZUHPE-OAQYLSRUSA-N 0 3 418.497 3.173 50 30 HGEAHN CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013122139 569409543 /nfs/dbraw/zinc/40/95/43/569409543.db2.gz LPJXHGNMKDIQPI-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)C1c1ccccc1[N+](=O)[O-] ZINC000009041532 571214949 /nfs/dbraw/zinc/21/49/49/571214949.db2.gz DKJUJYTUNFEKGR-SJCJKPOMSA-N 0 3 414.439 3.414 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccncc1 ZINC000020119921 520657606 /nfs/dbraw/zinc/65/76/06/520657606.db2.gz AFLUOEZOHXDAHM-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCN(Cc3ccccc3)CC2)nc1 ZINC000007787103 520805919 /nfs/dbraw/zinc/80/59/19/520805919.db2.gz ZZFFUMRWXHPLGU-UHFFFAOYSA-N 0 3 415.563 3.176 50 30 HGEAHN Cc1ccccc1CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO ZINC000020778989 525142462 /nfs/dbraw/zinc/14/24/62/525142462.db2.gz PKDAXWZGQVIBFJ-VWLOTQADSA-N 0 3 406.570 3.186 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1 ZINC000019973837 558316738 /nfs/dbraw/zinc/31/67/38/558316738.db2.gz YJQACAQLNHJYTC-SFHVURJKSA-N 0 3 400.500 3.287 50 30 HGEAHN CO[C@@H]1CCN(CCCOc2cccc(C#N)c2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000097082006 559049094 /nfs/dbraw/zinc/04/90/94/559049094.db2.gz ABONCZHBUIBPGO-RBUKOAKNSA-N 0 3 403.523 3.331 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)s1 ZINC000018058347 560774184 /nfs/dbraw/zinc/77/41/84/560774184.db2.gz FOFWMAANUMCOKY-QGZVFWFLSA-N 0 3 417.506 3.429 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)s1 ZINC000102498533 560812488 /nfs/dbraw/zinc/81/24/88/560812488.db2.gz SJKDVKDGXBUQBH-HVESIFNPSA-N 0 3 417.506 3.272 50 30 HGEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 ZINC000102539520 560814065 /nfs/dbraw/zinc/81/40/65/560814065.db2.gz KDDIVVBARMBVMD-NHFXJNLRSA-N 0 3 412.486 3.442 50 30 HGEAHN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000102744225 560823817 /nfs/dbraw/zinc/82/38/17/560823817.db2.gz WLFPRBOEGYNOSJ-GHNGSUTGSA-N 0 3 418.877 3.315 50 30 HGEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 ZINC000102745347 560823983 /nfs/dbraw/zinc/82/39/83/560823983.db2.gz XGZXHBPTDQKSKW-GHNGSUTGSA-N 0 3 418.490 3.269 50 30 HGEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1 ZINC000102929632 560834384 /nfs/dbraw/zinc/83/43/84/560834384.db2.gz LXRJJRSFTNHUCR-OBVHCKHUSA-N 0 3 418.497 3.016 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000104179891 560849184 /nfs/dbraw/zinc/84/91/84/560849184.db2.gz JYLKUQSNCRJJEA-MRJHHRETSA-N 0 3 408.498 3.377 50 30 HGEAHN CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)CC1 ZINC000004310186 568960604 /nfs/dbraw/zinc/96/06/04/568960604.db2.gz KKTOITAISCXMHG-GOSISDBHSA-N 0 3 407.518 3.255 50 30 HGEAHN C#Cc1ccc(CN2CCC(Oc3cc(OC)ccc3C(=O)NCCOC)CC2)cc1 ZINC000012387677 568994648 /nfs/dbraw/zinc/99/46/48/568994648.db2.gz OXKLABQJUDXGCZ-UHFFFAOYSA-N 0 3 422.525 3.096 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006785223 569121508 /nfs/dbraw/zinc/12/15/08/569121508.db2.gz GMWCZHVAUPFUNF-GOBJLOIFSA-N 0 3 423.469 3.358 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051488 569403247 /nfs/dbraw/zinc/40/32/47/569403247.db2.gz GYITWWJGOHLJSX-WIAZEZMVSA-N 0 3 424.585 3.331 50 30 biogenic HGEAHN N#Cc1ccc(OCCN(CCOc2ccc(C#N)cc2)CCn2cccn2)cc1 ZINC000070004005 571253523 /nfs/dbraw/zinc/25/35/23/571253523.db2.gz XKVCGWOMIMXILC-UHFFFAOYSA-N 0 3 401.470 3.086 50 30 HGEAHN Cc1cnn(CCN(CCOc2cccc(C#N)c2)CCOc2cccc(C#N)c2)c1 ZINC000070038655 571254815 /nfs/dbraw/zinc/25/48/15/571254815.db2.gz SYDHYCXQIFBLEZ-UHFFFAOYSA-N 0 3 415.497 3.395 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccnc1 ZINC000019861607 558298111 /nfs/dbraw/zinc/29/81/11/558298111.db2.gz CZOASWZPOQKEJC-KRWDZBQOSA-N 0 3 414.531 3.075 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccncc1 ZINC000019973946 558317128 /nfs/dbraw/zinc/31/71/28/558317128.db2.gz ALANPOZZBHERQI-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1 ZINC000020119934 558336984 /nfs/dbraw/zinc/33/69/84/558336984.db2.gz YYZXXLTZCRHFEF-FQEVSTJZSA-N 0 3 410.470 3.374 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1 ZINC000020230956 558350130 /nfs/dbraw/zinc/35/01/30/558350130.db2.gz KAPNIJOBWCTILO-IBGZPJMESA-N 0 3 414.889 3.489 50 30 HGEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102737009 560824476 /nfs/dbraw/zinc/82/44/76/560824476.db2.gz CAVQMLBRGZRQSX-GHNGSUTGSA-N 0 3 416.909 3.053 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1F ZINC000102754654 560825891 /nfs/dbraw/zinc/82/58/91/560825891.db2.gz XALQKVCBITZMGS-SELCWUDQSA-N 0 3 418.490 3.269 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102800543 560828477 /nfs/dbraw/zinc/82/84/77/560828477.db2.gz FSPZHJTZIKJIHD-BCHZJAEDSA-N 0 3 408.410 3.196 50 30 HGEAHN CCCCCCCC(=O)N1CCN(c2nc(C[NH+]3CCC(C)CC3)cc(=O)[n-]2)CC1 ZINC000102992246 560836589 /nfs/dbraw/zinc/83/65/89/560836589.db2.gz UEAZFJPBNKAWMK-UHFFFAOYSA-N 0 3 417.598 3.011 50 30 HGEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000020112058 568588652 /nfs/dbraw/zinc/58/86/52/568588652.db2.gz KCIBTQFWUYJMPS-QQPPOQDXSA-N 0 3 424.585 3.330 50 30 biogenic HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1 ZINC000020149616 568590622 /nfs/dbraw/zinc/59/06/22/568590622.db2.gz YCHVLMBRTWYPOP-HXUWFJFHSA-N 0 3 412.461 3.364 50 30 HGEAHN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000006160689 569015872 /nfs/dbraw/zinc/01/58/72/569015872.db2.gz VDTFMOICOZBPAL-MRJHHRETSA-N 0 3 406.482 3.235 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000006198490 569031475 /nfs/dbraw/zinc/03/14/75/569031475.db2.gz FRNFTWIFOHVCJQ-LFVOPCPISA-N 0 3 400.425 3.338 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000006781919 569120553 /nfs/dbraw/zinc/12/05/53/569120553.db2.gz SXMVBZBPXVTIPT-NRFANRHFSA-N 0 3 423.513 3.399 50 30 HGEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)s1 ZINC000006813170 569136841 /nfs/dbraw/zinc/13/68/41/569136841.db2.gz JJRFCWBXNLVLHY-SELCWUDQSA-N 0 3 413.543 3.442 50 30 HGEAHN Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000013127339 569211384 /nfs/dbraw/zinc/21/13/84/569211384.db2.gz DHLNBKKKNIOCFC-FQEVSTJZSA-N 0 3 422.485 3.074 50 30 HGEAHN CCOc1ccc(NC(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000002355365 569385366 /nfs/dbraw/zinc/38/53/66/569385366.db2.gz XIFUKMWDPMMRCP-SFHVURJKSA-N 0 3 417.469 3.111 50 30 HGEAHN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(C4CCCCC4)CC3)C(=O)O[C@@H]1C2 ZINC000082053916 569403210 /nfs/dbraw/zinc/40/32/10/569403210.db2.gz SCGHGLMSEZUDQE-NMVSFQQOSA-N 0 3 416.606 3.464 50 30 biogenic HGEAHN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2 ZINC000082051490 569403218 /nfs/dbraw/zinc/40/32/18/569403218.db2.gz GYITWWJGOHLJSX-YPROMPOGSA-N 0 3 424.585 3.331 50 30 biogenic HGEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(F)cc1 ZINC000032777040 519176574 /nfs/dbraw/zinc/17/65/74/519176574.db2.gz FMDJKUONSXMCGJ-UHFFFAOYSA-N 0 3 417.554 3.040 50 30 HGEAHN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1 ZINC000019973849 558316837 /nfs/dbraw/zinc/31/68/37/558316837.db2.gz BWRVHWPTHAGLGS-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1 ZINC000020149932 558340299 /nfs/dbraw/zinc/34/02/99/558340299.db2.gz QVQJDNIGSGIPTI-HXUWFJFHSA-N 0 3 412.461 3.364 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000013548065 558538460 /nfs/dbraw/zinc/53/84/60/558538460.db2.gz QKPHFEANDPSSJI-FQEVSTJZSA-N 0 3 423.469 3.433 50 30 HGEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000013724746 558860263 /nfs/dbraw/zinc/86/02/63/558860263.db2.gz ALWKFNFLXLNWTP-NRFANRHFSA-N 0 3 424.545 3.300 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(OC)c1 ZINC000013728052 558860932 /nfs/dbraw/zinc/86/09/32/558860932.db2.gz RLJJRIWARMBGEB-NRFANRHFSA-N 0 3 424.497 3.234 50 30 HGEAHN COc1ccc([C@H]2CC(=O)C([C@@H]3NCCc4ccccc43)C(=O)[C@@H]2n2cncn2)cc1 ZINC000106347323 559163549 /nfs/dbraw/zinc/16/35/49/559163549.db2.gz DSUPBOWGYAQECD-UEVCKROQSA-N 0 3 416.481 3.284 50 30 HGEAHN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102509112 560814855 /nfs/dbraw/zinc/81/48/55/560814855.db2.gz SGOOHTCWUHRINS-YDJIHCHBSA-N 0 3 423.469 3.277 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1 ZINC000020192480 568593771 /nfs/dbraw/zinc/59/37/71/568593771.db2.gz AYLAULNEYBOWAR-OAQYLSRUSA-N 0 3 423.513 3.319 50 30 HGEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1C ZINC000004312474 568961106 /nfs/dbraw/zinc/96/11/06/568961106.db2.gz SSSAQSDWIMAWMV-NRFANRHFSA-N 0 3 424.497 3.239 50 30 biogenic HGEAHN CC(C)(O)C#Cc1ccc(CN2CCC3(C[C@@H]3C(=O)NCc3ccco3)CC2)cc1 ZINC000011995891 568992696 /nfs/dbraw/zinc/99/26/96/568992696.db2.gz OKBODQRGDVHRAB-JOCHJYFZSA-N 0 3 406.526 3.321 50 30 HGEAHN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000019884828 569007971 /nfs/dbraw/zinc/00/79/71/569007971.db2.gz VPHXNKREYYLFFS-GOSISDBHSA-N 0 3 400.500 3.287 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000006621794 569074936 /nfs/dbraw/zinc/07/49/36/569074936.db2.gz DUHWSQDJRQJEPU-MRJHHRETSA-N 0 3 421.497 3.020 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000006785370 569121667 /nfs/dbraw/zinc/12/16/67/569121667.db2.gz HUCQFNJLMPYIQD-LCPUNJGISA-N 0 3 423.469 3.358 50 30 HGEAHN Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000010456857 571303230 /nfs/dbraw/zinc/30/32/30/571303230.db2.gz OFJTZUBDBSWMOL-UHFFFAOYSA-N 0 3 406.530 3.098 50 30 HGEAHN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)C1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000009243976 557832290 /nfs/dbraw/zinc/83/22/90/557832290.db2.gz UJMPFAXNPCDYPE-DNVCBOLYSA-N 0 3 408.410 3.352 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1 ZINC000019972615 558316322 /nfs/dbraw/zinc/31/63/22/558316322.db2.gz SWKDMCAXFFPLAU-OAQYLSRUSA-N 0 3 423.513 3.319 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1 ZINC000019972616 558316334 /nfs/dbraw/zinc/31/63/34/558316334.db2.gz RCGWEADQONGRIM-NRFANRHFSA-N 0 3 423.513 3.319 50 30 HGEAHN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000020229583 558349879 /nfs/dbraw/zinc/34/98/79/558349879.db2.gz DMCNJSXFFJEQLL-NRFANRHFSA-N 0 3 421.497 3.176 50 30 HGEAHN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000013003174 558501328 /nfs/dbraw/zinc/50/13/28/558501328.db2.gz XGTLWEULLYKMDW-NRFANRHFSA-N 0 3 423.513 3.400 50 30 HGEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1 ZINC000013570465 558542020 /nfs/dbraw/zinc/54/20/20/558542020.db2.gz BRCBWIMGDGSNJU-HXUWFJFHSA-N 0 3 409.486 3.010 50 30 HGEAHN O=C1C[C@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(=O)C1[C@@H]1NCCc2ccccc21 ZINC000013571596 558844557 /nfs/dbraw/zinc/84/45/57/558844557.db2.gz FXLNDTHFEDSOJP-STZQEDGTSA-N 0 3 404.445 3.414 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccccn1 ZINC000013688599 558855164 /nfs/dbraw/zinc/85/51/64/558855164.db2.gz YWWVGUVBZYPHKU-NRFANRHFSA-N 0 3 418.497 3.103 50 30 HGEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000019582240 558937066 /nfs/dbraw/zinc/93/70/66/558937066.db2.gz NSPTUKXBJWRFEB-IBGZPJMESA-N 0 3 400.425 3.495 50 30 HGEAHN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000102557528 560817870 /nfs/dbraw/zinc/81/78/70/560817870.db2.gz BLFWUYVVOLIBHR-JBCNATCCSA-N 0 3 423.513 3.242 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000102622336 560818350 /nfs/dbraw/zinc/81/83/50/560818350.db2.gz PHSPKNPGSNJERP-YDJIHCHBSA-N 0 3 423.469 3.358 50 30 HGEAHN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-] ZINC000102897264 560834838 /nfs/dbraw/zinc/83/48/38/560834838.db2.gz NNNSIBHODXPFAY-WOOAAIBNSA-N 0 3 410.426 3.361 50 30 HGEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000020112059 568588684 /nfs/dbraw/zinc/58/86/84/568588684.db2.gz KCIBTQFWUYJMPS-RXUMLTCKSA-N 0 3 424.585 3.330 50 30 biogenic HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccncc1 ZINC000020150193 568590634 /nfs/dbraw/zinc/59/06/34/568590634.db2.gz RJOPWMPASVGPHK-QGZVFWFLSA-N 0 3 414.531 3.075 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1 ZINC000020150172 568590683 /nfs/dbraw/zinc/59/06/83/568590683.db2.gz QLJGKPYGJXPIES-FQEVSTJZSA-N 0 3 412.461 3.364 50 30 HGEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(OC)cc1 ZINC000020502111 568619505 /nfs/dbraw/zinc/61/95/05/568619505.db2.gz HJOYYNBTIPKYTC-FQEVSTJZSA-N 0 3 409.486 3.010 50 30 HGEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@H]3O[C@@]312 ZINC000020611917 568637433 /nfs/dbraw/zinc/63/74/33/568637433.db2.gz IPIRHHXNAVRGBD-UGRYOAFYSA-N 0 3 416.606 3.462 50 30 biogenic HGEAHN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000005799805 568735018 /nfs/dbraw/zinc/73/50/18/568735018.db2.gz IQASXXVNWJQYQZ-YDJIHCHBSA-N 0 3 412.461 3.208 50 30 HGEAHN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1 ZINC000005799840 568735244 /nfs/dbraw/zinc/73/52/44/568735244.db2.gz VQMXBBBYMLUYEP-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000005799877 568735261 /nfs/dbraw/zinc/73/52/61/568735261.db2.gz SIGFTWRIMNMFQM-LFVOPCPISA-N 0 3 414.889 3.332 50 30 HGEAHN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000005799837 568735358 /nfs/dbraw/zinc/73/53/58/568735358.db2.gz DHYHDHNNAWMUBB-MRJHHRETSA-N 0 3 424.497 3.077 50 30 HGEAHN CC(C)(O)C#Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1 ZINC000012094213 568993039 /nfs/dbraw/zinc/99/30/39/568993039.db2.gz FACQMYKGJLMBEC-UHFFFAOYSA-N 0 3 406.530 3.191 50 30 HGEAHN CC(C#N)S(=O)(=O)c1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 ZINC000170616943 569247666 /nfs/dbraw/zinc/24/76/66/569247666.db2.gz ZCXJFGLFDILMEQ-DLBZAZTESA-N 0 3 412.515 3.020 50 30 HGEAHN