smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(O)c2)cc1F ZINC000024116793 523557495 /nfs/dbraw/zinc/55/74/95/523557495.db2.gz FKOWFIGORCSDFB-LJQANCHMSA-N 0 3 414.433 2.680 50 30 HFEAHN Cc1nnc(SCc2cc(=O)[nH]c(NC(=N)Nc3cccc(Cl)c3)n2)s1 ZINC000001861702 557292776 /nfs/dbraw/zinc/29/27/76/557292776.db2.gz XOKNDWBVBXVVOD-UHFFFAOYSA-N 0 3 407.912 2.934 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000013689838 558855369 /nfs/dbraw/zinc/85/53/69/558855369.db2.gz JKIADOCRJIRAKQ-KRWDZBQOSA-N 0 3 402.882 2.820 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000013720106 558859584 /nfs/dbraw/zinc/85/95/84/558859584.db2.gz JDPWXUFGDCBWOQ-GOSISDBHSA-N 0 3 400.454 2.696 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1 ZINC000018120977 560777696 /nfs/dbraw/zinc/77/76/96/560777696.db2.gz FSKFGSKIPXEWOO-HXUWFJFHSA-N 0 3 409.486 2.929 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(C)c1 ZINC000102520527 560815898 /nfs/dbraw/zinc/81/58/98/560815898.db2.gz XIFGAMOEMFTWAN-MRJHHRETSA-N 0 3 424.497 2.996 50 30 HFEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1 ZINC000102716174 560823285 /nfs/dbraw/zinc/82/32/85/560823285.db2.gz YLEQKZAWCXXBTR-NHFXJNLRSA-N 0 3 409.486 2.852 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1 ZINC000102747922 560824243 /nfs/dbraw/zinc/82/42/43/560824243.db2.gz KAFVJDJOEYNEPT-NHFXJNLRSA-N 0 3 404.470 2.936 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)n1 ZINC000102740400 560824937 /nfs/dbraw/zinc/82/49/37/560824937.db2.gz YWHDMLCJNLYYOX-HVESIFNPSA-N 0 3 400.504 2.528 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(C)c(F)c1)C2 ZINC000014743474 569003657 /nfs/dbraw/zinc/00/36/57/569003657.db2.gz MIWDRFSGOXYPCK-SFHVURJKSA-N 0 3 412.509 2.636 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(OC)cc1 ZINC000006785216 569121475 /nfs/dbraw/zinc/12/14/75/569121475.db2.gz MZZWGJRKXAALGO-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000006787084 569121886 /nfs/dbraw/zinc/12/18/86/569121886.db2.gz AGVKGSOTRNFZNB-LFVOPCPISA-N 0 3 414.458 2.670 50 30 HFEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)ccc2O1 ZINC000013067923 558510723 /nfs/dbraw/zinc/51/07/23/558510723.db2.gz ZVFCGOCBHFSXBO-YCRPNKLZSA-N 0 3 421.497 2.935 50 30 HFEAHN CCN1CCN(c2cc(C)c3cc(NC(=S)NCCN(C)C)ccc3n2)CC1 ZINC000020153544 568590852 /nfs/dbraw/zinc/59/08/52/568590852.db2.gz FWOQORGCRAJKQQ-UHFFFAOYSA-N 0 3 400.596 2.944 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000005799873 568735279 /nfs/dbraw/zinc/73/52/79/568735279.db2.gz DVBBCUZOEFHBDA-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000002968273 568831144 /nfs/dbraw/zinc/83/11/44/568831144.db2.gz INYOOVCMUFNVCV-KRWDZBQOSA-N 0 3 421.457 2.747 50 30 HFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312 ZINC000004073794 568937918 /nfs/dbraw/zinc/93/79/18/568937918.db2.gz ZQBIQCRWJCAJDC-ZAHFXAIASA-N 0 3 415.530 2.883 50 30 biogenic HFEAHN C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNC(=O)c4ccncc4)n3CC2)CC1 ZINC000012156108 568993663 /nfs/dbraw/zinc/99/36/63/568993663.db2.gz AUDJWZSCLCDHDW-LJQANCHMSA-N 0 3 406.534 2.764 50 30 HFEAHN C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(C(C)C)C(=O)N2CCOC ZINC000014747248 569003632 /nfs/dbraw/zinc/00/36/32/569003632.db2.gz HNZFKHGLDKPEAV-UHFFFAOYSA-N 0 3 415.534 2.905 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000102501409 523369554 /nfs/dbraw/zinc/36/95/54/523369554.db2.gz HKTFFQFKCPTQOO-YDJIHCHBSA-N 0 3 409.486 2.772 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1 ZINC000004333884 558263646 /nfs/dbraw/zinc/26/36/46/558263646.db2.gz YNVJFGNXHUGWSI-HXUWFJFHSA-N 0 3 409.486 2.929 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 ZINC000013687850 558855207 /nfs/dbraw/zinc/85/52/07/558855207.db2.gz VBFRCWJERFRKFH-IBGZPJMESA-N 0 3 413.449 2.759 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(C)n1 ZINC000013687196 558855532 /nfs/dbraw/zinc/85/55/32/558855532.db2.gz KEHTZYXAFMKPHD-LJQANCHMSA-N 0 3 412.465 2.763 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000013720092 558859591 /nfs/dbraw/zinc/85/95/91/558859591.db2.gz IXYNPOYMUQCLKH-IBGZPJMESA-N 0 3 405.458 2.892 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)s1 ZINC000018033799 560772916 /nfs/dbraw/zinc/77/29/16/560772916.db2.gz SYGPIOZYPZNUFU-MRXNPFEDSA-N 0 3 400.504 2.685 50 30 HFEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102524177 560816048 /nfs/dbraw/zinc/81/60/48/560816048.db2.gz OYQNBMKTDACRSP-WOOAAIBNSA-N 0 3 409.442 2.887 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1 ZINC000102750891 560825444 /nfs/dbraw/zinc/82/54/44/560825444.db2.gz YMFQJCCLVOFKAC-NHFXJNLRSA-N 0 3 404.470 2.936 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000102753074 560825800 /nfs/dbraw/zinc/82/58/00/560825800.db2.gz ACPBWDBZNLIWIM-GHNGSUTGSA-N 0 3 402.422 2.801 50 30 HFEAHN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCN(C)C)o3)cc2)CC1 ZINC000012421241 568720066 /nfs/dbraw/zinc/72/00/66/568720066.db2.gz RHQBTTTVPHZNCW-UHFFFAOYSA-N 0 3 417.535 2.607 50 30 HFEAHN N#Cc1cnn(-c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c1N ZINC000057964238 568870925 /nfs/dbraw/zinc/87/09/25/568870925.db2.gz SQODTUKBUQDSQK-UHFFFAOYSA-N 0 3 400.486 2.721 50 30 HFEAHN C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3ccc(Br)cc3)C2)CC1 ZINC000058421285 568928566 /nfs/dbraw/zinc/92/85/66/568928566.db2.gz OGGUAMWITQXDGD-INIZCTEOSA-N 0 3 404.352 2.737 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 ZINC000004312665 568961143 /nfs/dbraw/zinc/96/11/43/568961143.db2.gz ZVPYROMWNCAFDX-FQEVSTJZSA-N 0 3 419.485 2.568 50 30 HFEAHN O=C1C([N-]c2ccc(Br)cn2)=C([n+]2ccccc2)C(=O)N1c1ccccc1 ZINC000006144136 569014428 /nfs/dbraw/zinc/01/44/28/569014428.db2.gz KICMYEKZZHEVHR-UHFFFAOYSA-O 0 3 422.262 2.986 50 30 HFEAHN CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000006160286 569015516 /nfs/dbraw/zinc/01/55/16/569015516.db2.gz AMJIRIXRKXUIBR-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1cc(/C=N/N=C/c2cn(O)c3ccccc3[n+]2=O)cc(Br)c1[O-] ZINC000367861410 569030541 /nfs/dbraw/zinc/03/05/41/569030541.db2.gz SZUCVPXNKXVASA-AWQFTUOYSA-O 0 3 418.227 2.723 50 30 HFEAHN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1 ZINC000004327322 535526259 /nfs/dbraw/zinc/52/62/59/535526259.db2.gz NPAPKFPTTBSRAE-HZPDHXFCSA-N 0 3 410.474 2.968 50 30 HFEAHN COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC(C)C)CC1 ZINC000002261772 557332381 /nfs/dbraw/zinc/33/23/81/557332381.db2.gz BQGSBXGPNMECGV-INIZCTEOSA-N 0 3 410.474 2.826 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000020219317 558348427 /nfs/dbraw/zinc/34/84/27/558348427.db2.gz RXIAQZCSRUDGJA-OAQYLSRUSA-N 0 3 422.481 2.988 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1C ZINC000020227528 558349624 /nfs/dbraw/zinc/34/96/24/558349624.db2.gz AIPXVRDDAXXTRD-HXUWFJFHSA-N 0 3 409.486 2.929 50 30 HFEAHN COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCCN(C)C ZINC000013687912 558855105 /nfs/dbraw/zinc/85/51/05/558855105.db2.gz KCVDGACMZZHYSG-HXUWFJFHSA-N 0 3 424.501 2.632 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000013691208 558855827 /nfs/dbraw/zinc/85/58/27/558855827.db2.gz OLMCECQFHBQXEZ-GOSISDBHSA-N 0 3 416.909 2.830 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013692049 558855978 /nfs/dbraw/zinc/85/59/78/558855978.db2.gz FRQYWINXTGBNAL-IBGZPJMESA-N 0 3 412.490 2.565 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000013720519 558858957 /nfs/dbraw/zinc/85/89/57/558858957.db2.gz ULSKLGXIIKUOSA-IBGZPJMESA-N 0 3 414.481 2.706 50 30 HFEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000102564676 560816607 /nfs/dbraw/zinc/81/66/07/560816607.db2.gz KUQNIWJZRSTRIG-NHFXJNLRSA-N 0 3 409.486 2.852 50 30 HFEAHN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102717231 560823312 /nfs/dbraw/zinc/82/33/12/560823312.db2.gz ZBGXIVHFOGSSRA-SELCWUDQSA-N 0 3 414.458 2.670 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F ZINC000102747949 560824215 /nfs/dbraw/zinc/82/42/15/560824215.db2.gz UWFMEBPRWKJLOA-SELCWUDQSA-N 0 3 400.454 2.539 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219601 568594855 /nfs/dbraw/zinc/59/48/55/568594855.db2.gz CSKGAFXARBOUHY-LJQANCHMSA-N 0 3 424.457 2.910 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccn1 ZINC000005799456 568734973 /nfs/dbraw/zinc/73/49/73/568734973.db2.gz JCIJXBNXIINZKF-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN C=CCCC(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1 ZINC000014963694 569004109 /nfs/dbraw/zinc/00/41/09/569004109.db2.gz HHQLQCNNBGNUOA-UHFFFAOYSA-N 0 3 407.942 2.967 50 30 HFEAHN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008915046 571150692 /nfs/dbraw/zinc/15/06/92/571150692.db2.gz CYBOWECWBKNOMS-MRJHHRETSA-N 0 3 422.481 2.750 50 30 HFEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009328604 571248388 /nfs/dbraw/zinc/24/83/88/571248388.db2.gz ZLPSLOTYOYURAO-LHSJRXKWSA-N 0 3 422.481 2.856 50 30 HFEAHN C#CCN1CCC(C(=O)NC[C@H]2CCN(c3ccc(Br)cc3)C2)CC1 ZINC000058421287 518268630 /nfs/dbraw/zinc/26/86/30/518268630.db2.gz OGGUAMWITQXDGD-MRXNPFEDSA-N 0 3 404.352 2.737 50 30 HFEAHN C=CCOC[C@@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036151063 518985077 /nfs/dbraw/zinc/98/50/77/518985077.db2.gz DPGMNHTYHHJAKR-FQEVSTJZSA-N 0 3 415.534 2.954 50 30 HFEAHN CC(=O)Nc1cccc(-n2cnnc2SCC(=O)C(C#N)c2nc(C)cs2)c1 ZINC000023076587 519735445 /nfs/dbraw/zinc/73/54/45/519735445.db2.gz BTFWDNNEFNOHGT-OAHLLOKOSA-N 0 3 412.500 2.959 50 30 HFEAHN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)ccc2O1 ZINC000013123411 558517794 /nfs/dbraw/zinc/51/77/94/558517794.db2.gz ZVFCGOCBHFSXBO-BTYIYWSLSA-N 0 3 421.497 2.935 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(OC)c1 ZINC000013722881 558859244 /nfs/dbraw/zinc/85/92/44/558859244.db2.gz AEHTVDJJQSVKOV-IBGZPJMESA-N 0 3 414.458 2.827 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000013718856 558859452 /nfs/dbraw/zinc/85/94/52/558859452.db2.gz KDYBPTJTBIAWCF-IBGZPJMESA-N 0 3 414.481 2.706 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000013725823 558860432 /nfs/dbraw/zinc/86/04/32/558860432.db2.gz LVFNQIIWNASZKG-GOSISDBHSA-N 0 3 416.909 2.830 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005576798 560624584 /nfs/dbraw/zinc/62/45/84/560624584.db2.gz KOYZHMXNVOGKAK-LFVOPCPISA-N 0 3 409.442 2.968 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c(C)n1 ZINC000102736646 560822051 /nfs/dbraw/zinc/82/20/51/560822051.db2.gz OAYMREKAXGORRP-LFVOPCPISA-N 0 3 412.465 2.606 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000102746024 560824040 /nfs/dbraw/zinc/82/40/40/560824040.db2.gz IILHQVYGBRBEPP-WOOAAIBNSA-N 0 3 414.481 2.549 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccn1 ZINC000102889004 560832856 /nfs/dbraw/zinc/83/28/56/560832856.db2.gz SWOHEKVLKZUBRB-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1Cl)C2 ZINC000014740734 569409429 /nfs/dbraw/zinc/40/94/29/569409429.db2.gz KUYYLBRADWPDKO-QGZVFWFLSA-N 0 3 414.937 2.842 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1Cl ZINC000004333197 558263419 /nfs/dbraw/zinc/26/34/19/558263419.db2.gz OVDCAFDNVVXPMJ-GHNGSUTGSA-N 0 3 415.877 2.727 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000013727417 558860836 /nfs/dbraw/zinc/86/08/36/558860836.db2.gz HHUMTFDPWDRVAB-GOSISDBHSA-N 0 3 400.454 2.696 50 30 HFEAHN COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN(C)C ZINC000013730597 558860914 /nfs/dbraw/zinc/86/09/14/558860914.db2.gz NRWCWPSIYPQVIP-IBGZPJMESA-N 0 3 412.490 2.565 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1F ZINC000102747134 560824235 /nfs/dbraw/zinc/82/42/35/560824235.db2.gz OCNOBUPMTDDZRU-LFVOPCPISA-N 0 3 413.449 2.603 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(C)n1 ZINC000102753590 560825787 /nfs/dbraw/zinc/82/57/87/560825787.db2.gz GPHCBIRHHGRVNQ-LFVOPCPISA-N 0 3 412.465 2.606 50 30 HFEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102883281 560833983 /nfs/dbraw/zinc/83/39/83/560833983.db2.gz RALJSLVXNVWFKO-LFVOPCPISA-N 0 3 414.458 2.670 50 30 HFEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1 ZINC000005799880 568735423 /nfs/dbraw/zinc/73/54/23/568735423.db2.gz RTONIPMUTLZQBE-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN OCCC#Cc1ccc(CN2CCN(CCCc3ccccc3)[C@H](CCO)C2)cc1 ZINC000104463858 569008623 /nfs/dbraw/zinc/00/86/23/569008623.db2.gz VCYDRKFOWULUFC-AREMUKBSSA-N 0 3 406.570 2.922 50 30 HFEAHN CN(C)CCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N ZINC000036627773 569212221 /nfs/dbraw/zinc/21/22/21/569212221.db2.gz HTDXHHLFZWKDMT-UHFFFAOYSA-N 0 3 417.535 2.751 50 30 HFEAHN C#CCN1CCC(C(=O)NC[C@H]2CCN(c3cccc(Br)c3)C2)CC1 ZINC000065614493 569238729 /nfs/dbraw/zinc/23/87/29/569238729.db2.gz YKQQNWPTNOLFLV-MRXNPFEDSA-N 0 3 404.352 2.737 50 30 HFEAHN CN(CCc1ccccc1)CCN1CC2(CCN(c3ncccc3C#N)CC2)OC1=O ZINC000077408093 569391741 /nfs/dbraw/zinc/39/17/41/569391741.db2.gz KQCAISMKXPPEPL-UHFFFAOYSA-N 0 3 419.529 2.919 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccccc1Cl)C2 ZINC000014740735 569409375 /nfs/dbraw/zinc/40/93/75/569409375.db2.gz KUYYLBRADWPDKO-KRWDZBQOSA-N 0 3 414.937 2.842 50 30 HFEAHN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1 ZINC000004327324 132275425 /nfs/dbraw/zinc/27/54/25/132275425.db2.gz NPAPKFPTTBSRAE-JKSUJKDBSA-N 0 3 410.474 2.968 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1F ZINC000102747139 523371157 /nfs/dbraw/zinc/37/11/57/523371157.db2.gz OCNOBUPMTDDZRU-WOOAAIBNSA-N 0 3 413.449 2.603 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1Cl ZINC000004333193 558263410 /nfs/dbraw/zinc/26/34/10/558263410.db2.gz OVDCAFDNVVXPMJ-SELCWUDQSA-N 0 3 415.877 2.727 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000019788341 558281957 /nfs/dbraw/zinc/28/19/57/558281957.db2.gz WAIWCJYVBSHUIJ-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C ZINC000017138242 558823809 /nfs/dbraw/zinc/82/38/09/558823809.db2.gz TUBIFZFDGUOPJM-FQEVSTJZSA-N 0 3 409.486 2.929 50 30 biogenic HFEAHN Cc1cc(C)c2c(n1)sc(C(=O)N1CCN(c3ncccn3)CC1)c2/N=C/N(C)C ZINC000100779829 559265594 /nfs/dbraw/zinc/26/55/94/559265594.db2.gz BXICATUEGFUDGD-ZMOGYAJESA-N 0 3 423.546 2.887 50 30 HFEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000102519852 560815644 /nfs/dbraw/zinc/81/56/44/560815644.db2.gz WQUQXDQXENTAEI-ZMESVYRVSA-N 0 3 422.485 2.918 50 30 HFEAHN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000102519862 560815668 /nfs/dbraw/zinc/81/56/68/560815668.db2.gz WQUQXDQXENTAEI-WENBPLFZSA-N 0 3 422.485 2.918 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102737907 560824709 /nfs/dbraw/zinc/82/47/09/560824709.db2.gz NUAVIFICFMZOMC-GROYHEBESA-N 0 3 402.882 2.663 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 ZINC000102750614 560825479 /nfs/dbraw/zinc/82/54/79/560825479.db2.gz CUKAPXOSQKJVER-LFVOPCPISA-N 0 3 413.449 2.603 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F ZINC000102752362 560825777 /nfs/dbraw/zinc/82/57/77/560825777.db2.gz MIYRYWJJFJXKCV-WOOAAIBNSA-N 0 3 414.481 2.549 50 30 HFEAHN CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000102858881 560831163 /nfs/dbraw/zinc/83/11/63/560831163.db2.gz AMJIRIXRKXUIBR-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)s1 ZINC000102877494 560833421 /nfs/dbraw/zinc/83/34/21/560833421.db2.gz YQUTYVDPIAENPI-UYTDBDHRSA-N 0 3 400.504 2.528 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)s1 ZINC000102930255 560835900 /nfs/dbraw/zinc/83/59/00/560835900.db2.gz IHGYXEJTFCIOSZ-UYTDBDHRSA-N 0 3 400.504 2.528 50 30 HFEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020263316 568596349 /nfs/dbraw/zinc/59/63/49/568596349.db2.gz KAYIWPDLCSWZBX-IBGZPJMESA-N 0 3 414.458 2.827 50 30 HFEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1 ZINC000005799907 568735445 /nfs/dbraw/zinc/73/54/45/568735445.db2.gz RTONIPMUTLZQBE-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN COC(=O)[C@@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000225668712 568778327 /nfs/dbraw/zinc/77/83/27/568778327.db2.gz NEVKYZMZBGFUOI-MJGOQNOKSA-N 0 3 412.465 2.975 50 30 HFEAHN N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21 ZINC000002968274 568831198 /nfs/dbraw/zinc/83/11/98/568831198.db2.gz INYOOVCMUFNVCV-QGZVFWFLSA-N 0 3 421.457 2.747 50 30 HFEAHN CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000012885406 569404572 /nfs/dbraw/zinc/40/45/72/569404572.db2.gz FYSKYOJRRBPEMJ-LNCDVKKLSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)C1 ZINC000252346956 571048133 /nfs/dbraw/zinc/04/81/33/571048133.db2.gz MRCZGRKLFRRWMY-WSVVOBESSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN CCOC(=O)N1CCN([C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 ZINC000020540417 520959098 /nfs/dbraw/zinc/95/90/98/520959098.db2.gz QABKVBBCKKBWHV-JOCHJYFZSA-N 0 3 413.562 2.548 50 30 HFEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000016956051 558810063 /nfs/dbraw/zinc/81/00/63/558810063.db2.gz ZLPSLOTYOYURAO-QKKBWIMNSA-N 0 3 422.481 2.856 50 30 HFEAHN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCCN1CCCC1 ZINC000299770173 558841654 /nfs/dbraw/zinc/84/16/54/558841654.db2.gz ZWIQBCLSSAVBOK-UHFFFAOYSA-N 0 3 401.536 2.591 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000013687191 558855541 /nfs/dbraw/zinc/85/55/41/558855541.db2.gz KEHTZYXAFMKPHD-IBGZPJMESA-N 0 3 412.465 2.763 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000013724246 558860280 /nfs/dbraw/zinc/86/02/80/558860280.db2.gz JZDHJNOCHZYPFB-QGZVFWFLSA-N 0 3 402.882 2.820 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000102738531 560824758 /nfs/dbraw/zinc/82/47/58/560824758.db2.gz IBMHQGZIYGMFFM-GHNGSUTGSA-N 0 3 416.909 2.674 50 30 HFEAHN Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1O ZINC000013132632 569211518 /nfs/dbraw/zinc/21/15/18/569211518.db2.gz SIMURZMYWZAWSJ-CYBMUJFWSA-N 0 3 403.485 2.704 50 30 HFEAHN Cc1ccc(OS(=O)(=O)c2ccccc2)c(C=NNC2=NC(=O)C(C)S2)c1 ZINC000013132632 569211520 /nfs/dbraw/zinc/21/15/20/569211520.db2.gz SIMURZMYWZAWSJ-CYBMUJFWSA-N 0 3 403.485 2.704 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 ZINC000019880097 558300442 /nfs/dbraw/zinc/30/04/42/558300442.db2.gz JKXINZXPILPICY-HXUWFJFHSA-N 0 3 423.469 2.730 50 30 HFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(F)cc1 ZINC000019880070 558300480 /nfs/dbraw/zinc/30/04/80/558300480.db2.gz XYUADSXSBHQXPO-IBGZPJMESA-N 0 3 412.417 2.694 50 30 HFEAHN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020233687 558350479 /nfs/dbraw/zinc/35/04/79/558350479.db2.gz LSTIIJOVIUSZSK-NRFANRHFSA-N 0 3 422.481 2.906 50 30 HFEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000016956049 558810159 /nfs/dbraw/zinc/81/01/59/558810159.db2.gz ZLPSLOTYOYURAO-SZNDQCEHSA-N 0 3 422.481 2.856 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000013690040 558855375 /nfs/dbraw/zinc/85/53/75/558855375.db2.gz VIWYSRXODSZLCC-IBGZPJMESA-N 0 3 413.449 2.759 50 30 HFEAHN COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013732066 558861146 /nfs/dbraw/zinc/86/11/46/558861146.db2.gz ZLFHFLLLAFGTJP-IBGZPJMESA-N 0 3 412.490 2.565 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005576791 560624593 /nfs/dbraw/zinc/62/45/93/560624593.db2.gz WHLDLSSCVXFUHW-LFVOPCPISA-N 0 3 409.442 2.968 50 30 HFEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000101288257 560790749 /nfs/dbraw/zinc/79/07/49/560790749.db2.gz ICCPLNHHYJLOFZ-YDJIHCHBSA-N 0 3 407.470 2.630 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccn1 ZINC000102747276 560824269 /nfs/dbraw/zinc/82/42/69/560824269.db2.gz AIVATCKMFSGIEU-NHFXJNLRSA-N 0 3 404.470 2.936 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1C ZINC000102879588 560833672 /nfs/dbraw/zinc/83/36/72/560833672.db2.gz BGYWKJQUCJOBRJ-MRJHHRETSA-N 0 3 424.497 2.996 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1Cl ZINC000020264352 568596515 /nfs/dbraw/zinc/59/65/15/568596515.db2.gz PJIQTYKVHTVILK-GOSISDBHSA-N 0 3 415.877 2.884 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1OC ZINC000005799804 568735011 /nfs/dbraw/zinc/73/50/11/568735011.db2.gz PNBWMDBJYWHGSE-LFVOPCPISA-N 0 3 414.458 2.670 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1 ZINC000005799458 568735113 /nfs/dbraw/zinc/73/51/13/568735113.db2.gz QWNGOHGYZFXKCL-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21 ZINC000002967697 568831124 /nfs/dbraw/zinc/83/11/24/568831124.db2.gz QVYQODMVFVJQTA-OAHLLOKOSA-N 0 3 409.496 2.670 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cccnc1 ZINC000006785256 569121751 /nfs/dbraw/zinc/12/17/51/569121751.db2.gz GWVMZDSCDKPZNM-HVESIFNPSA-N 0 3 414.531 2.918 50 30 HFEAHN C=CCn1c2ncn(CC(=O)C(C#N)c3nc(C)cs3)c(=O)c2sc1=S ZINC000023106921 519272693 /nfs/dbraw/zinc/27/26/93/519272693.db2.gz LBKUMECUWJDKPB-JTQLQIEISA-N 0 3 403.514 2.816 50 30 HFEAHN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1 ZINC000036383338 521122858 /nfs/dbraw/zinc/12/28/58/521122858.db2.gz NPAPKFPTTBSRAE-CVEARBPZSA-N 0 3 410.474 2.968 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000005800778 557799091 /nfs/dbraw/zinc/79/90/91/557799091.db2.gz WDQKMLZULBVCOF-JBCNATCCSA-N 0 3 424.497 2.996 50 30 HFEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccncc3)ccc2O1 ZINC000017886502 558828407 /nfs/dbraw/zinc/82/84/07/558828407.db2.gz ZVFCGOCBHFSXBO-QVKFZJNVSA-N 0 3 421.497 2.935 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000013725819 558860523 /nfs/dbraw/zinc/86/05/23/558860523.db2.gz LVFNQIIWNASZKG-SFHVURJKSA-N 0 3 416.909 2.830 50 30 HFEAHN COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCCN(C)C ZINC000013730600 558860936 /nfs/dbraw/zinc/86/09/36/558860936.db2.gz NRWCWPSIYPQVIP-LJQANCHMSA-N 0 3 412.490 2.565 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000102750240 560824555 /nfs/dbraw/zinc/82/45/55/560824555.db2.gz BBWILAKIMUTGIA-SELCWUDQSA-N 0 3 400.454 2.539 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000102752340 560825759 /nfs/dbraw/zinc/82/57/59/560825759.db2.gz HGEJPRKFCHZODR-SELCWUDQSA-N 0 3 400.454 2.539 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccccn1 ZINC000102752458 560825763 /nfs/dbraw/zinc/82/57/63/560825763.db2.gz BSYZQMUVOBRAJJ-JBCNATCCSA-N 0 3 418.497 2.947 50 30 HFEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102890020 560832986 /nfs/dbraw/zinc/83/29/86/560832986.db2.gz ZPNHKJLFWSTXGE-YHSLPNTHSA-N 0 3 422.481 2.699 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102877835 560833407 /nfs/dbraw/zinc/83/34/07/560833407.db2.gz PZXHHCXQUKJKGG-JBCNATCCSA-N 0 3 424.497 2.996 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020219700 568595240 /nfs/dbraw/zinc/59/52/40/568595240.db2.gz XOKRFNYDCHXOGR-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN COC(=O)[C@H]1CCC[C@@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000225668746 568778289 /nfs/dbraw/zinc/77/82/89/568778289.db2.gz NEVKYZMZBGFUOI-HKUYNNGSSA-N 0 3 412.465 2.975 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000006787138 569121933 /nfs/dbraw/zinc/12/19/33/569121933.db2.gz AGVKGSOTRNFZNB-WOOAAIBNSA-N 0 3 414.458 2.670 50 30 HFEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1 ZINC000025179898 525791163 /nfs/dbraw/zinc/79/11/63/525791163.db2.gz OIVYYRFRTWNEKT-LJQANCHMSA-N 0 3 414.889 2.809 50 30 HFEAHN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000032824644 527092372 /nfs/dbraw/zinc/09/23/72/527092372.db2.gz JRRBSJDDDIZSFM-FQEVSTJZSA-N 0 3 402.502 2.541 50 30 HFEAHN Cc1ccc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)c1 ZINC000002361758 557340358 /nfs/dbraw/zinc/34/03/58/557340358.db2.gz NTUQFGFRZJCBKP-UHFFFAOYSA-O 0 3 411.484 2.570 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000019884062 558301848 /nfs/dbraw/zinc/30/18/48/558301848.db2.gz IFZJVVUXPCBYTN-LJQANCHMSA-N 0 3 414.458 2.827 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1 ZINC000020219352 558348365 /nfs/dbraw/zinc/34/83/65/558348365.db2.gz FQYARLRFGYTLAP-LJQANCHMSA-N 0 3 412.442 2.581 50 30 HFEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000013202713 558525417 /nfs/dbraw/zinc/52/54/17/558525417.db2.gz ZLPSLOTYOYURAO-SPLOXXLWSA-N 0 3 422.481 2.856 50 30 HFEAHN Cc1sc(NC(=O)CN2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c(C#N)c1C ZINC000072312083 558799041 /nfs/dbraw/zinc/79/90/41/558799041.db2.gz HBGWUNOSYVBXDY-GJZGRUSLSA-N 0 3 404.580 2.996 50 30 HFEAHN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013732069 558861108 /nfs/dbraw/zinc/86/11/08/558861108.db2.gz ZLFHFLLLAFGTJP-LJQANCHMSA-N 0 3 412.490 2.565 50 30 HFEAHN CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1 ZINC000005070714 559241305 /nfs/dbraw/zinc/24/13/05/559241305.db2.gz CWRKXFYNYPBFFK-SFHVURJKSA-N 0 3 401.470 2.732 50 30 HFEAHN CCOc1ccccc1-n1nnnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000007987262 560636367 /nfs/dbraw/zinc/63/63/67/560636367.db2.gz MLCMLWQEKVNPLO-GFCCVEGCSA-N 0 3 400.489 2.795 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)c1 ZINC000102539060 560814023 /nfs/dbraw/zinc/81/40/23/560814023.db2.gz LBXTWJQMBCUMBD-YDJIHCHBSA-N 0 3 409.486 2.772 50 30 HFEAHN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)C1 ZINC000102698277 560820022 /nfs/dbraw/zinc/82/00/22/560820022.db2.gz NPAPKFPTTBSRAE-HOTGVXAUSA-N 0 3 410.474 2.968 50 30 HFEAHN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102890024 560832981 /nfs/dbraw/zinc/83/29/81/560832981.db2.gz ZPNHKJLFWSTXGE-ZFGYKHQWSA-N 0 3 422.481 2.699 50 30 HFEAHN COCCN(C)C[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000106922396 560894485 /nfs/dbraw/zinc/89/44/85/560894485.db2.gz BDUZLQDVHMECNN-HOTGVXAUSA-N 0 3 404.580 2.726 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1OC ZINC000020228166 568595211 /nfs/dbraw/zinc/59/52/11/568595211.db2.gz NELQYFQTDZIUHP-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1 ZINC000230023129 568802074 /nfs/dbraw/zinc/80/20/74/568802074.db2.gz FYSKYOJRRBPEMJ-SWHURZOJSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN COc1ccc(C)cc1-n1nnnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000008155981 568977653 /nfs/dbraw/zinc/97/76/53/568977653.db2.gz XMYXIJOSESYWGZ-GFCCVEGCSA-N 0 3 400.489 2.713 50 30 HFEAHN Cc1cc(C(=O)NC[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)no1 ZINC000011705754 568992189 /nfs/dbraw/zinc/99/21/89/568992189.db2.gz XCLVYCDEDFWXJT-MRXNPFEDSA-N 0 3 401.532 2.809 50 30 HFEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CCC(=O)N3CCOCC3)C2)s1 ZINC000012709101 568995889 /nfs/dbraw/zinc/99/58/89/568995889.db2.gz PKJPRVVIATWBDB-GOSISDBHSA-N 0 3 404.576 2.722 50 30 HFEAHN CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]23)C1 ZINC000252346954 571048102 /nfs/dbraw/zinc/04/81/02/571048102.db2.gz MRCZGRKLFRRWMY-HKKUHPBVSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1 ZINC000019880095 558300448 /nfs/dbraw/zinc/30/04/48/558300448.db2.gz JKXINZXPILPICY-FQEVSTJZSA-N 0 3 423.469 2.730 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1 ZINC000020219351 558348461 /nfs/dbraw/zinc/34/84/61/558348461.db2.gz FQYARLRFGYTLAP-IBGZPJMESA-N 0 3 412.442 2.581 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1C ZINC000017160228 558824393 /nfs/dbraw/zinc/82/43/93/558824393.db2.gz QCNOSYRQCMYOOZ-HXUWFJFHSA-N 0 3 409.486 2.929 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1 ZINC000013691298 558855798 /nfs/dbraw/zinc/85/57/98/558855798.db2.gz SANSUYSMUUXUEQ-IBGZPJMESA-N 0 3 413.449 2.759 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000013691207 558855843 /nfs/dbraw/zinc/85/58/43/558855843.db2.gz OLMCECQFHBQXEZ-SFHVURJKSA-N 0 3 416.909 2.830 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013692050 558855950 /nfs/dbraw/zinc/85/59/50/558855950.db2.gz FRQYWINXTGBNAL-LJQANCHMSA-N 0 3 412.490 2.565 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000013735331 558861525 /nfs/dbraw/zinc/86/15/25/558861525.db2.gz SLKNKEADEBNHBN-IBGZPJMESA-N 0 3 412.465 2.763 50 30 HFEAHN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2ccco2)CC1 ZINC000023127483 559015845 /nfs/dbraw/zinc/01/58/45/559015845.db2.gz KVWAIVYYYQLUFD-UHFFFAOYSA-N 0 3 400.866 2.772 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)s1 ZINC000102930258 560835884 /nfs/dbraw/zinc/83/58/84/560835884.db2.gz IHGYXEJTFCIOSZ-IBOXJLQUSA-N 0 3 400.504 2.528 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cc(F)ccc1C)C2 ZINC000014540221 569002977 /nfs/dbraw/zinc/00/29/77/569002977.db2.gz JNFPHDSHFRYVHS-IBGZPJMESA-N 0 3 412.509 2.636 50 30 HFEAHN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O ZINC000014879150 569003785 /nfs/dbraw/zinc/00/37/85/569003785.db2.gz MMMXDPTYWMMSJG-QFIPXVFZSA-N 0 3 401.507 2.890 50 30 HFEAHN COC[C@@H](O)CN1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc32)CC1 ZINC000089409728 569059490 /nfs/dbraw/zinc/05/94/90/569059490.db2.gz IUTOAKSIZVTURL-HNNXBMFYSA-N 0 3 406.433 2.591 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 ZINC000017147466 569275576 /nfs/dbraw/zinc/27/55/76/569275576.db2.gz KGVQXBMCDNNDMU-HXUWFJFHSA-N 0 3 404.470 2.783 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000020057203 558328751 /nfs/dbraw/zinc/32/87/51/558328751.db2.gz SFFSCTWHRCJGHG-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1C ZINC000020227530 558349610 /nfs/dbraw/zinc/34/96/10/558349610.db2.gz AIPXVRDDAXXTRD-FQEVSTJZSA-N 0 3 409.486 2.929 50 30 HFEAHN Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)[C@]21N=C(Nc2ccccc2)NC(=N)N1 ZINC000019323385 558867611 /nfs/dbraw/zinc/86/76/11/558867611.db2.gz TXAFNRORXUSFMX-HSZRJFAPSA-N 0 3 400.486 2.885 50 30 HFEAHN CCN=C(NCc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100074319 559129659 /nfs/dbraw/zinc/12/96/59/559129659.db2.gz BIQQLHIKOGCXDL-SFHVURJKSA-N 0 3 411.483 2.946 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000102501398 560812530 /nfs/dbraw/zinc/81/25/30/560812530.db2.gz HKTFFQFKCPTQOO-NHFXJNLRSA-N 0 3 409.486 2.772 50 30 HFEAHN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102524185 560815985 /nfs/dbraw/zinc/81/59/85/560815985.db2.gz OYQNBMKTDACRSP-LFVOPCPISA-N 0 3 409.442 2.887 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102741059 560823583 /nfs/dbraw/zinc/82/35/83/560823583.db2.gz QZBPOIFPVYUIKO-SELCWUDQSA-N 0 3 416.909 2.674 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000102746026 560824112 /nfs/dbraw/zinc/82/41/12/560824112.db2.gz IILHQVYGBRBEPP-LFVOPCPISA-N 0 3 414.481 2.549 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1F ZINC000102748687 560824346 /nfs/dbraw/zinc/82/43/46/560824346.db2.gz HXDLYUUZKUSWCQ-WOOAAIBNSA-N 0 3 416.424 2.957 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000102750238 560824478 /nfs/dbraw/zinc/82/44/78/560824478.db2.gz BBWILAKIMUTGIA-GHNGSUTGSA-N 0 3 400.454 2.539 50 30 HFEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102890018 560832974 /nfs/dbraw/zinc/83/29/74/560832974.db2.gz ZPNHKJLFWSTXGE-QZKVPLAPSA-N 0 3 422.481 2.699 50 30 HFEAHN Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000102926914 560834462 /nfs/dbraw/zinc/83/44/62/560834462.db2.gz ZMEKNOKFAFAJOS-ASBZNUFUSA-N 0 3 422.485 2.918 50 30 HFEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)c1 ZINC000020228228 568595098 /nfs/dbraw/zinc/59/50/98/568595098.db2.gz NJXHCPMPKIBHTA-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1 ZINC000035484996 569039678 /nfs/dbraw/zinc/03/96/78/569039678.db2.gz WNPHQPQTIHYUDG-KWUYIMLCSA-N 0 3 405.535 2.787 50 30 biogenic HFEAHN CCOc1ccccc1-n1nnnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000007987263 517736886 /nfs/dbraw/zinc/73/68/86/517736886.db2.gz MLCMLWQEKVNPLO-LBPRGKRZSA-N 0 3 400.489 2.795 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1F ZINC000102737947 523371045 /nfs/dbraw/zinc/37/10/45/523371045.db2.gz OFZUWEIGBOONDO-LFVOPCPISA-N 0 3 413.449 2.603 50 30 HFEAHN CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[n-]c3=O)N[C@H](C)[C@H]2C)c1 ZINC000008757537 534985980 /nfs/dbraw/zinc/98/59/80/534985980.db2.gz INZXOUIJUWOAQI-HZPDHXFCSA-O 0 3 413.546 2.849 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019883690 558301510 /nfs/dbraw/zinc/30/15/10/558301510.db2.gz RGOUFFNPWBUENT-IBGZPJMESA-N 0 3 414.458 2.827 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000013720090 558859502 /nfs/dbraw/zinc/85/95/02/558859502.db2.gz IXYNPOYMUQCLKH-LJQANCHMSA-N 0 3 405.458 2.892 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000013727415 558860792 /nfs/dbraw/zinc/86/07/92/558860792.db2.gz HHUMTFDPWDRVAB-SFHVURJKSA-N 0 3 400.454 2.696 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F ZINC000013728210 558861019 /nfs/dbraw/zinc/86/10/19/558861019.db2.gz GVJWBMZUWIZSDK-SFHVURJKSA-N 0 3 400.454 2.696 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(OC)c1 ZINC000102744396 560823800 /nfs/dbraw/zinc/82/38/00/560823800.db2.gz TVVAMKYVOMQOEE-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F ZINC000102752365 560825771 /nfs/dbraw/zinc/82/57/71/560825771.db2.gz MIYRYWJJFJXKCV-LFVOPCPISA-N 0 3 414.481 2.549 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1OC ZINC000020228163 568595125 /nfs/dbraw/zinc/59/51/25/568595125.db2.gz NELQYFQTDZIUHP-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1cccc(Cl)c1)C2 ZINC000014541443 569002881 /nfs/dbraw/zinc/00/28/81/569002881.db2.gz VGHUAFBVQQWGMQ-SFHVURJKSA-N 0 3 414.937 2.842 50 30 HFEAHN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCN(C)C)c3)c(=O)c2c1 ZINC000020731244 518617514 /nfs/dbraw/zinc/61/75/14/518617514.db2.gz AJPIQGGZTYOLKI-UHFFFAOYSA-N 0 3 420.513 2.940 50 30 HFEAHN C=CCOC[C@H](O)CN(CCC)Cc1c(-c2ccccc2)noc1N1CCOCC1 ZINC000036151066 518991383 /nfs/dbraw/zinc/99/13/83/518991383.db2.gz DPGMNHTYHHJAKR-HXUWFJFHSA-N 0 3 415.534 2.954 50 30 HFEAHN CC(C)CNC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000032909505 519733406 /nfs/dbraw/zinc/73/34/06/519733406.db2.gz DGLMWAATUQPZOZ-UHFFFAOYSA-N 0 3 402.564 2.921 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000019928128 558308616 /nfs/dbraw/zinc/30/86/16/558308616.db2.gz VRWDOKXKDRNKAR-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000020192998 558344776 /nfs/dbraw/zinc/34/47/76/558344776.db2.gz HGWLDXZGGJJELP-FQEVSTJZSA-N 0 3 408.454 2.598 50 30 HFEAHN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccncc3)ccc2O1 ZINC000013123410 558517823 /nfs/dbraw/zinc/51/78/23/558517823.db2.gz ZVFCGOCBHFSXBO-VFNWGFHPSA-N 0 3 421.497 2.935 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 ZINC000013687846 558855033 /nfs/dbraw/zinc/85/50/33/558855033.db2.gz VBFRCWJERFRKFH-LJQANCHMSA-N 0 3 413.449 2.759 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1F ZINC000013689983 558855274 /nfs/dbraw/zinc/85/52/74/558855274.db2.gz SQVRPSJOEZDLDM-SFHVURJKSA-N 0 3 402.422 2.957 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000013720104 558859566 /nfs/dbraw/zinc/85/95/66/558859566.db2.gz JDPWXUFGDCBWOQ-SFHVURJKSA-N 0 3 400.454 2.696 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1 ZINC000102539052 560814072 /nfs/dbraw/zinc/81/40/72/560814072.db2.gz LBXTWJQMBCUMBD-NHFXJNLRSA-N 0 3 409.486 2.772 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)n1 ZINC000102740402 560824949 /nfs/dbraw/zinc/82/49/49/560824949.db2.gz YWHDMLCJNLYYOX-GROYHEBESA-N 0 3 400.504 2.528 50 30 HFEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000102878814 560833541 /nfs/dbraw/zinc/83/35/41/560833541.db2.gz MHLIJCCWAKHZJF-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020219583 568594921 /nfs/dbraw/zinc/59/49/21/568594921.db2.gz WAMRVGQKJQVAJY-GOSISDBHSA-N 0 3 410.430 2.520 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000004312336 568961113 /nfs/dbraw/zinc/96/11/13/568961113.db2.gz UIFDARARFCAQIC-IBGZPJMESA-N 0 3 408.458 2.766 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000004312466 568961125 /nfs/dbraw/zinc/96/11/25/568961125.db2.gz VGKDVJFDAKGLQD-HXUWFJFHSA-N 0 3 422.460 2.922 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cccnc1 ZINC000006785121 569121505 /nfs/dbraw/zinc/12/15/05/569121505.db2.gz GWVMZDSCDKPZNM-GROYHEBESA-N 0 3 414.531 2.918 50 30 HFEAHN CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)CC1 ZINC000012881221 569404424 /nfs/dbraw/zinc/40/44/24/569404424.db2.gz WNPHQPQTIHYUDG-JENSFHOXSA-N 0 3 405.535 2.787 50 30 biogenic HFEAHN CN(C)S(=O)(=O)c1ccc(NC(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000069387710 571225953 /nfs/dbraw/zinc/22/59/53/571225953.db2.gz BXXACOCNYQITCY-CQSZACIVSA-N 0 3 400.485 2.792 50 30 HFEAHN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000032824642 527091343 /nfs/dbraw/zinc/09/13/43/527091343.db2.gz JRRBSJDDDIZSFM-HXUWFJFHSA-N 0 3 402.502 2.541 50 30 HFEAHN CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[n-]c3=O)N[C@@H](C)[C@H]2C)c1 ZINC000008684302 534986089 /nfs/dbraw/zinc/98/60/89/534986089.db2.gz INZXOUIJUWOAQI-JKSUJKDBSA-O 0 3 413.546 2.849 50 30 HFEAHN Cc1sc(NC(=O)CN2CCC(CN3C[C@@H](C)O[C@@H](C)C3)CC2)c(C#N)c1C ZINC000072312081 558799145 /nfs/dbraw/zinc/79/91/45/558799145.db2.gz HBGWUNOSYVBXDY-GASCZTMLSA-N 0 3 404.580 2.996 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1 ZINC000013684611 558854830 /nfs/dbraw/zinc/85/48/30/558854830.db2.gz YEHCBXPFZXVDPI-QGZVFWFLSA-N 0 3 402.520 2.628 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(OC)c1 ZINC000013731272 558861154 /nfs/dbraw/zinc/86/11/54/558861154.db2.gz MJWKKYSIZCUDRJ-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013733912 558861605 /nfs/dbraw/zinc/86/16/05/558861605.db2.gz HQEUYBLHMMSIAM-FQEVSTJZSA-N 0 3 424.501 2.632 50 30 HFEAHN CCOc1ccc(NC(=O)[C@H]2c3cccc[n+]3CC(=O)N2c2ccccc2[O-])cc1 ZINC000005006342 559227344 /nfs/dbraw/zinc/22/73/44/559227344.db2.gz WMOYMWPRTMVDJM-JOCHJYFZSA-O 0 3 404.446 2.805 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccncc1 ZINC000005564213 560615747 /nfs/dbraw/zinc/61/57/47/560615747.db2.gz YTWXZNCYVHNKHO-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1 ZINC000102735089 560822856 /nfs/dbraw/zinc/82/28/56/560822856.db2.gz CGXDAMXQMGEXKG-HVESIFNPSA-N 0 3 402.882 2.663 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1C ZINC000102719016 560823393 /nfs/dbraw/zinc/82/33/93/560823393.db2.gz RKNGYYXHGCESDC-YDJIHCHBSA-N 0 3 409.486 2.772 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(OC)c1 ZINC000102744393 560823783 /nfs/dbraw/zinc/82/37/83/560823783.db2.gz TVVAMKYVOMQOEE-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1cccnc1 ZINC000102751395 560825565 /nfs/dbraw/zinc/82/55/65/560825565.db2.gz AOWXVXXNSLPDRC-JBCNATCCSA-N 0 3 418.497 2.947 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)c1 ZINC000102865373 560832583 /nfs/dbraw/zinc/83/25/83/560832583.db2.gz SWAZLRNZAPGKCG-YDJIHCHBSA-N 0 3 409.486 2.772 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1C ZINC000103899865 560844871 /nfs/dbraw/zinc/84/48/71/560844871.db2.gz AGLPVVYBWCYDIA-NHFXJNLRSA-N 0 3 410.470 2.693 50 30 HFEAHN COc1cccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)c1 ZINC000020228231 568595201 /nfs/dbraw/zinc/59/52/01/568595201.db2.gz NJXHCPMPKIBHTA-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN COC(=O)[C@@H]1CCC[C@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000225668772 568778420 /nfs/dbraw/zinc/77/84/20/568778420.db2.gz NEVKYZMZBGFUOI-IEBWSBKVSA-N 0 3 412.465 2.975 50 30 HFEAHN CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000230023121 568802162 /nfs/dbraw/zinc/80/21/62/568802162.db2.gz FYSKYOJRRBPEMJ-LVDXXPOPSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN CN(C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@H]12 ZINC000035361961 569033640 /nfs/dbraw/zinc/03/36/40/569033640.db2.gz SIRZFYZVVVSIKU-CBJLSAFISA-N 0 3 415.530 2.884 50 30 biogenic HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000006412287 569046849 /nfs/dbraw/zinc/04/68/49/569046849.db2.gz YBCSOANMUHCZDY-MRJHHRETSA-N 0 3 422.481 2.831 50 30 HFEAHN COC[C@H](O)CN1CCC(Nc2c(C#N)cnc3ccc(OC(F)F)cc32)CC1 ZINC000089409725 569059479 /nfs/dbraw/zinc/05/94/79/569059479.db2.gz IUTOAKSIZVTURL-OAHLLOKOSA-N 0 3 406.433 2.591 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009328492 571248358 /nfs/dbraw/zinc/24/83/58/571248358.db2.gz AZZXCHVVGZFIED-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN CC1(C)Cc2c(C#N)c(OCCN3CCCCC3)nc(N3CCOCC3)c2CO1 ZINC000071281154 571290755 /nfs/dbraw/zinc/29/07/55/571290755.db2.gz GEGFBZTZVVVNEQ-UHFFFAOYSA-N 0 3 400.523 2.506 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(O)c2)cc1F ZINC000024116798 523555500 /nfs/dbraw/zinc/55/55/00/523555500.db2.gz FKOWFIGORCSDFB-IBGZPJMESA-N 0 3 414.433 2.680 50 30 HFEAHN COc1cccc(N2C[C@@H](C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)CC2=O)c1 ZINC000032931302 526161144 /nfs/dbraw/zinc/16/11/44/526161144.db2.gz QAIUTXYCPHFGBZ-FQEVSTJZSA-N 0 3 420.513 2.510 50 30 HFEAHN Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1O ZINC000008685741 557800216 /nfs/dbraw/zinc/80/02/16/557800216.db2.gz SIMURZMYWZAWSJ-OTGIAGGSSA-N 0 3 403.485 2.704 50 30 HFEAHN Cc1ccc(OS(=O)(=O)c2ccccc2)c(C=NNC2=NC(=O)C(C)S2)c1 ZINC000008685741 557800222 /nfs/dbraw/zinc/80/02/22/557800222.db2.gz SIMURZMYWZAWSJ-OTGIAGGSSA-N 0 3 403.485 2.704 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F ZINC000013728213 558860995 /nfs/dbraw/zinc/86/09/95/558860995.db2.gz GVJWBMZUWIZSDK-GOSISDBHSA-N 0 3 400.454 2.696 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000013735334 558861529 /nfs/dbraw/zinc/86/15/29/558861529.db2.gz SLKNKEADEBNHBN-LJQANCHMSA-N 0 3 412.465 2.763 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c(C)n1 ZINC000013733717 558861575 /nfs/dbraw/zinc/86/15/75/558861575.db2.gz HESYECZFIDKYIL-LJQANCHMSA-N 0 3 412.465 2.763 50 30 HFEAHN Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)[C@@]21N=C(Nc2ccccc2)NC(=N)N1 ZINC000019323388 558867476 /nfs/dbraw/zinc/86/74/76/558867476.db2.gz TXAFNRORXUSFMX-QHCPKHFHSA-N 0 3 400.486 2.885 50 30 HFEAHN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000102883283 560833953 /nfs/dbraw/zinc/83/39/53/560833953.db2.gz RALJSLVXNVWFKO-WOOAAIBNSA-N 0 3 414.458 2.670 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C ZINC000103912985 560845090 /nfs/dbraw/zinc/84/50/90/560845090.db2.gz AIBXOZWYBQIFDY-YDJIHCHBSA-N 0 3 409.486 2.772 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219585 568595004 /nfs/dbraw/zinc/59/50/04/568595004.db2.gz OEXFGNUTXGAWQW-GOSISDBHSA-N 0 3 410.430 2.520 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1OC ZINC000005799830 568734977 /nfs/dbraw/zinc/73/49/77/568734977.db2.gz PNBWMDBJYWHGSE-WOOAAIBNSA-N 0 3 414.458 2.670 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1OC ZINC000005799890 568735470 /nfs/dbraw/zinc/73/54/70/568735470.db2.gz QBGOUWSPACNXBU-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312 ZINC000004073795 568937868 /nfs/dbraw/zinc/93/78/68/568937868.db2.gz ZQBIQCRWJCAJDC-YZHMNYSESA-N 0 3 415.530 2.883 50 30 biogenic HFEAHN COc1ccc([C@@H](CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)[NH+]2CCCC2)cc1 ZINC000012882744 569019062 /nfs/dbraw/zinc/01/90/62/569019062.db2.gz UJXNNUQYTVFOBU-JOCHJYFZSA-N 0 3 422.529 2.758 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1C ZINC000006812880 557724417 /nfs/dbraw/zinc/72/44/17/557724417.db2.gz QCNOSYRQCMYOOZ-FQEVSTJZSA-N 0 3 409.486 2.929 50 30 HFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000020193001 558344793 /nfs/dbraw/zinc/34/47/93/558344793.db2.gz HGWLDXZGGJJELP-HXUWFJFHSA-N 0 3 408.454 2.598 50 30 HFEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000020231671 558350115 /nfs/dbraw/zinc/35/01/15/558350115.db2.gz CXXCNHPCJLHSFM-FQEVSTJZSA-N 0 3 407.470 2.786 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000018181653 558832939 /nfs/dbraw/zinc/83/29/39/558832939.db2.gz JVGMFCDGNLYCOB-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 biogenic HFEAHN COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013686272 558855353 /nfs/dbraw/zinc/85/53/53/558855353.db2.gz WJHWTOPYQMBKQJ-HXUWFJFHSA-N 0 3 424.501 2.632 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000013724243 558860298 /nfs/dbraw/zinc/86/02/98/558860298.db2.gz JZDHJNOCHZYPFB-KRWDZBQOSA-N 0 3 402.882 2.820 50 30 HFEAHN CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1 ZINC000005070710 559241295 /nfs/dbraw/zinc/24/12/95/559241295.db2.gz CWRKXFYNYPBFFK-GOSISDBHSA-N 0 3 401.470 2.732 50 30 HFEAHN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000102878810 560833506 /nfs/dbraw/zinc/83/35/06/560833506.db2.gz MHLIJCCWAKHZJF-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000004311192 568960768 /nfs/dbraw/zinc/96/07/68/568960768.db2.gz PBYPPGHMPQABBZ-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN CN1CCC(n2ccc(NC(=O)C(=O)Nc3ccc(-c4nccs4)cc3)n2)CC1 ZINC000328596596 571305261 /nfs/dbraw/zinc/30/52/61/571305261.db2.gz GRPGTJUKMZDFMR-UHFFFAOYSA-N 0 3 410.503 3.500 50 30 HFEAHN C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCCN(C)C)cc3)c(=O)c2c1 ZINC000020744905 519050183 /nfs/dbraw/zinc/05/01/83/519050183.db2.gz IKOUQXCRQUPUAK-UHFFFAOYSA-N 0 3 406.486 2.550 50 30 HFEAHN OCCC#Cc1ccc(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)cc1 ZINC000023358052 527529628 /nfs/dbraw/zinc/52/96/28/527529628.db2.gz VCYDRKFOWULUFC-SANMLTNESA-N 0 3 406.570 2.922 50 30 HFEAHN CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[n-]c3=O)N[C@@H](C)[C@@H]2C)c1 ZINC000008757536 534984712 /nfs/dbraw/zinc/98/47/12/534984712.db2.gz INZXOUIJUWOAQI-HOTGVXAUSA-O 0 3 413.546 2.849 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C ZINC000017124160 558823271 /nfs/dbraw/zinc/82/32/71/558823271.db2.gz YKHPSJFRMMKLPX-HXUWFJFHSA-N 0 3 410.470 2.849 50 30 biogenic HFEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F ZINC000102491598 560812155 /nfs/dbraw/zinc/81/21/55/560812155.db2.gz HWTVGXOWXSUWTH-ASBZNUFUSA-N 0 3 422.460 2.765 50 30 HFEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000102564683 560816593 /nfs/dbraw/zinc/81/65/93/560816593.db2.gz KUQNIWJZRSTRIG-YDJIHCHBSA-N 0 3 409.486 2.852 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102705015 560820459 /nfs/dbraw/zinc/82/04/59/560820459.db2.gz VFKGOFCPHLSBRH-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1 ZINC000102726755 560821836 /nfs/dbraw/zinc/82/18/36/560821836.db2.gz NSNRWPVEKHYOAM-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(OC)c1 ZINC000102745387 560824002 /nfs/dbraw/zinc/82/40/02/560824002.db2.gz CZSBXSASPVTRKV-LFVOPCPISA-N 0 3 414.458 2.670 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccnc1 ZINC000102747918 560824230 /nfs/dbraw/zinc/82/42/30/560824230.db2.gz KAFVJDJOEYNEPT-YDJIHCHBSA-N 0 3 404.470 2.936 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC ZINC000005883933 568828083 /nfs/dbraw/zinc/82/80/83/568828083.db2.gz WDQKMLZULBVCOF-MRJHHRETSA-N 0 3 424.497 2.996 50 30 HFEAHN N#CCSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21 ZINC000002967696 568831117 /nfs/dbraw/zinc/83/11/17/568831117.db2.gz QVYQODMVFVJQTA-HNNXBMFYSA-N 0 3 409.496 2.670 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1cccc(OC)c1)C2 ZINC000014751673 569003648 /nfs/dbraw/zinc/00/36/48/569003648.db2.gz WCXRELSTLFCRRS-IBGZPJMESA-N 0 3 424.545 2.539 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)s1 ZINC000006812771 569136569 /nfs/dbraw/zinc/13/65/69/569136569.db2.gz HWSJJWGLJKQFOB-INIZCTEOSA-N 0 3 400.504 2.685 50 30 HFEAHN C=CCc1cc(C(=O)N[C@H]2C3CN4CC2(c2ccccc2)CN(C3)CC4)ccc1OC ZINC000670472116 571068163 /nfs/dbraw/zinc/06/81/63/571068163.db2.gz SUYSBIFODHPECI-DOXRDRLYSA-N 0 3 417.553 2.721 50 30 HFEAHN CN(C)S(=O)(=O)c1ccc(NC(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000069387716 571225943 /nfs/dbraw/zinc/22/59/43/571225943.db2.gz BXXACOCNYQITCY-AWEZNQCLSA-N 0 3 400.485 2.792 50 30 HFEAHN CC(C)NCC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1 ZINC000006760359 132315144 /nfs/dbraw/zinc/31/51/44/132315144.db2.gz ISVWEWWBUZHCDB-UHFFFAOYSA-N 0 3 403.530 2.756 50 30 HFEAHN CCN1CCN(c2ccc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)cc2C)CC1 ZINC000012728370 132366197 /nfs/dbraw/zinc/36/61/97/132366197.db2.gz VALFHOLZTUYKJX-UHFFFAOYSA-N 0 3 421.545 2.885 50 30 HFEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1cccs1 ZINC000032777066 519176458 /nfs/dbraw/zinc/17/64/58/519176458.db2.gz OZXINVAAOYWERN-UHFFFAOYSA-N 0 3 405.593 2.963 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(O)c2)cc1 ZINC000025179769 523552470 /nfs/dbraw/zinc/55/24/70/523552470.db2.gz XCBHOFHKAFCRDF-FQEVSTJZSA-N 0 3 410.470 2.931 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1F ZINC000013688561 558855169 /nfs/dbraw/zinc/85/51/69/558855169.db2.gz HQIADUDZGIRCIW-IBGZPJMESA-N 0 3 413.449 2.759 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccn1 ZINC000013691297 558855756 /nfs/dbraw/zinc/85/57/56/558855756.db2.gz SANSUYSMUUXUEQ-LJQANCHMSA-N 0 3 413.449 2.759 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(OC)c1 ZINC000013731269 558861202 /nfs/dbraw/zinc/86/12/02/558861202.db2.gz MJWKKYSIZCUDRJ-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005576830 560624760 /nfs/dbraw/zinc/62/47/60/560624760.db2.gz WHLDLSSCVXFUHW-WOOAAIBNSA-N 0 3 409.442 2.968 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccn1 ZINC000102735998 560822873 /nfs/dbraw/zinc/82/28/73/560822873.db2.gz CDLXFHMWUFNANS-WOOAAIBNSA-N 0 3 413.449 2.603 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1 ZINC000102750888 560825493 /nfs/dbraw/zinc/82/54/93/560825493.db2.gz YMFQJCCLVOFKAC-YDJIHCHBSA-N 0 3 404.470 2.936 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccccn1 ZINC000102752457 560825785 /nfs/dbraw/zinc/82/57/85/560825785.db2.gz BSYZQMUVOBRAJJ-MRJHHRETSA-N 0 3 418.497 2.947 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1 ZINC000006412225 560847947 /nfs/dbraw/zinc/84/79/47/560847947.db2.gz YBCSOANMUHCZDY-JBCNATCCSA-N 0 3 422.481 2.831 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020219603 568595172 /nfs/dbraw/zinc/59/51/72/568595172.db2.gz MFTBFBGGXBLOTD-LJQANCHMSA-N 0 3 424.457 2.910 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 ZINC000004312666 568961019 /nfs/dbraw/zinc/96/10/19/568961019.db2.gz ZVPYROMWNCAFDX-HXUWFJFHSA-N 0 3 419.485 2.568 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009186802 571235118 /nfs/dbraw/zinc/23/51/18/571235118.db2.gz HNKLCEZYQODVLN-WOOAAIBNSA-N 0 3 424.457 2.753 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009270262 571244349 /nfs/dbraw/zinc/24/43/49/571244349.db2.gz SZZFBCRYDGWACE-WOOAAIBNSA-N 0 3 424.457 2.753 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009356789 571251215 /nfs/dbraw/zinc/25/12/15/571251215.db2.gz AZZXCHVVGZFIED-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN CCOC(=O)N1CCN([C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 ZINC000020540419 520962460 /nfs/dbraw/zinc/96/24/60/520962460.db2.gz QABKVBBCKKBWHV-QFIPXVFZSA-N 0 3 413.562 2.548 50 30 HFEAHN COCCN(C)C[C@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000072308626 558769716 /nfs/dbraw/zinc/76/97/16/558769716.db2.gz BDUZLQDVHMECNN-HZPDHXFCSA-N 0 3 404.580 2.726 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1F ZINC000013691894 558855932 /nfs/dbraw/zinc/85/59/32/558855932.db2.gz SEXWGFVPYRCVPU-LJQANCHMSA-N 0 3 414.481 2.706 50 30 HFEAHN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1 ZINC000102726758 560821854 /nfs/dbraw/zinc/82/18/54/560821854.db2.gz NSNRWPVEKHYOAM-YDJIHCHBSA-N 0 3 409.486 2.854 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000102744347 560823785 /nfs/dbraw/zinc/82/37/85/560823785.db2.gz WZZVOIAYMFRRDH-WOOAAIBNSA-N 0 3 412.465 2.606 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)n1 ZINC000102744350 560823802 /nfs/dbraw/zinc/82/38/02/560823802.db2.gz WZZVOIAYMFRRDH-LFVOPCPISA-N 0 3 412.465 2.606 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1F ZINC000102745963 560824035 /nfs/dbraw/zinc/82/40/35/560824035.db2.gz MYNBRHCXFZGGBJ-SELCWUDQSA-N 0 3 402.422 2.801 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(C)n1 ZINC000102753587 560825783 /nfs/dbraw/zinc/82/57/83/560825783.db2.gz GPHCBIRHHGRVNQ-WOOAAIBNSA-N 0 3 412.465 2.606 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1OC ZINC000005799864 568735294 /nfs/dbraw/zinc/73/52/94/568735294.db2.gz QBGOUWSPACNXBU-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F ZINC000004311859 568961055 /nfs/dbraw/zinc/96/10/55/568961055.db2.gz MMAYJVFARYQKLO-HXUWFJFHSA-N 0 3 422.460 2.922 50 30 HFEAHN CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(CCOc3ccccc3)CC2)cc1 ZINC000015069363 569004448 /nfs/dbraw/zinc/00/44/48/569004448.db2.gz QNIFMZOBVUDMJD-UHFFFAOYSA-N 0 3 406.526 2.922 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1 ZINC000020219316 558348348 /nfs/dbraw/zinc/34/83/48/558348348.db2.gz RXIAQZCSRUDGJA-NRFANRHFSA-N 0 3 422.481 2.988 50 30 HFEAHN CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000013634127 558553365 /nfs/dbraw/zinc/55/33/65/558553365.db2.gz ZEIIRVBPMDBCJM-UHFFFAOYSA-N 0 3 411.384 2.651 50 30 HFEAHN Cc1sc(NC(=O)CN2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c(C#N)c1C ZINC000072312082 558799075 /nfs/dbraw/zinc/79/90/75/558799075.db2.gz HBGWUNOSYVBXDY-HUUCEWRRSA-N 0 3 404.580 2.996 50 30 HFEAHN COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCCN(C)C ZINC000013687907 558855131 /nfs/dbraw/zinc/85/51/31/558855131.db2.gz KCVDGACMZZHYSG-FQEVSTJZSA-N 0 3 424.501 2.632 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102705019 560820551 /nfs/dbraw/zinc/82/05/51/560820551.db2.gz VFKGOFCPHLSBRH-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000102741368 560823648 /nfs/dbraw/zinc/82/36/48/560823648.db2.gz QLHRVQCDJLAIRE-LFVOPCPISA-N 0 3 414.481 2.549 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102738534 560824833 /nfs/dbraw/zinc/82/48/33/560824833.db2.gz IBMHQGZIYGMFFM-SELCWUDQSA-N 0 3 416.909 2.674 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1F ZINC000102751715 560825598 /nfs/dbraw/zinc/82/55/98/560825598.db2.gz WXHZLBDUKUFMCP-WOOAAIBNSA-N 0 3 416.424 2.957 50 30 HFEAHN CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)C1 ZINC000106536847 560892225 /nfs/dbraw/zinc/89/22/25/560892225.db2.gz NNDFFLFUGPXXIM-VBNJGNSESA-N 0 3 405.535 2.787 50 30 biogenic HFEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(C(C)C)CC1)C2 ZINC000023354243 519286348 /nfs/dbraw/zinc/28/63/48/519286348.db2.gz KFYSNBSUFKTHOP-FQEVSTJZSA-N 0 3 413.610 2.969 50 30 HFEAHN C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(C(C)C)CC1)C2 ZINC000023354240 519287601 /nfs/dbraw/zinc/28/76/01/519287601.db2.gz KFYSNBSUFKTHOP-HXUWFJFHSA-N 0 3 413.610 2.969 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(O)c2)cc1 ZINC000025179761 523552255 /nfs/dbraw/zinc/55/22/55/523552255.db2.gz XCBHOFHKAFCRDF-HXUWFJFHSA-N 0 3 410.470 2.931 50 30 HFEAHN CCCCCCCC[n+]1cccc(C(=O)N2c3c(nc(N)[n-]c3=O)N[C@H](C)[C@@H]2C)c1 ZINC000008757535 534984840 /nfs/dbraw/zinc/98/48/40/534984840.db2.gz INZXOUIJUWOAQI-CVEARBPZSA-O 0 3 413.546 2.849 50 30 HFEAHN CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 ZINC000004326291 535605185 /nfs/dbraw/zinc/60/51/85/535605185.db2.gz AQOREZNFLOCXGH-INIZCTEOSA-N 0 3 410.474 2.968 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1 ZINC000013684607 558854692 /nfs/dbraw/zinc/85/46/92/558854692.db2.gz YEHCBXPFZXVDPI-KRWDZBQOSA-N 0 3 402.520 2.628 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1F ZINC000013692738 558856137 /nfs/dbraw/zinc/85/61/37/558856137.db2.gz QPIGAFQCJBZCOA-IBGZPJMESA-N 0 3 413.449 2.759 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(F)c1 ZINC000013718860 558859422 /nfs/dbraw/zinc/85/94/22/558859422.db2.gz KDYBPTJTBIAWCF-LJQANCHMSA-N 0 3 414.481 2.706 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccncc1 ZINC000005564228 560615683 /nfs/dbraw/zinc/61/56/83/560615683.db2.gz YTWXZNCYVHNKHO-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccn1 ZINC000102735995 560822878 /nfs/dbraw/zinc/82/28/78/560822878.db2.gz CDLXFHMWUFNANS-LFVOPCPISA-N 0 3 413.449 2.603 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(F)c1 ZINC000102741367 560823609 /nfs/dbraw/zinc/82/36/09/560823609.db2.gz QLHRVQCDJLAIRE-WOOAAIBNSA-N 0 3 414.481 2.549 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000102749756 560824374 /nfs/dbraw/zinc/82/43/74/560824374.db2.gz HIPDGYQHFWKDNZ-WOOAAIBNSA-N 0 3 405.458 2.735 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1 ZINC000102865370 560832603 /nfs/dbraw/zinc/83/26/03/560832603.db2.gz SWAZLRNZAPGKCG-NHFXJNLRSA-N 0 3 409.486 2.772 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020219602 568595216 /nfs/dbraw/zinc/59/52/16/568595216.db2.gz MFTBFBGGXBLOTD-IBGZPJMESA-N 0 3 424.457 2.910 50 30 HFEAHN CCN1CCN(C(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)CC1 ZINC000008682873 571101315 /nfs/dbraw/zinc/10/13/15/571101315.db2.gz RVGYUVJAABJREK-UHFFFAOYSA-N 0 3 412.607 2.850 50 30 HFEAHN CC(=O)Nc1cccc(-n2cnnc2SCC(=O)C(C#N)c2nc(C)cs2)c1 ZINC000023076590 519735522 /nfs/dbraw/zinc/73/55/22/519735522.db2.gz BTFWDNNEFNOHGT-HNNXBMFYSA-N 0 3 412.500 2.959 50 30 HFEAHN Cc1sc(NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccccc2)nc1O ZINC000013132631 558520404 /nfs/dbraw/zinc/52/04/04/558520404.db2.gz SIMURZMYWZAWSJ-MDBUFAAASA-N 0 3 403.485 2.704 50 30 HFEAHN Cc1ccc(OS(=O)(=O)c2ccccc2)c(C=NNC2=NC(=O)C(C)S2)c1 ZINC000013132631 558520407 /nfs/dbraw/zinc/52/04/07/558520407.db2.gz SIMURZMYWZAWSJ-MDBUFAAASA-N 0 3 403.485 2.704 50 30 HFEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000060016562 558655544 /nfs/dbraw/zinc/65/55/44/558655544.db2.gz KEURSFRNGSKLLH-UHFFFAOYSA-N 0 3 422.573 2.781 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)n1 ZINC000013692170 558855891 /nfs/dbraw/zinc/85/58/91/558855891.db2.gz XLAAQFMZFJNDSI-KRWDZBQOSA-N 0 3 400.504 2.685 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1F ZINC000013692737 558856227 /nfs/dbraw/zinc/85/62/27/558856227.db2.gz QPIGAFQCJBZCOA-LJQANCHMSA-N 0 3 413.449 2.759 50 30 HFEAHN N=C1NC(Nc2ccc(F)c(Cl)c2)=N[C@@H](c2coc3ccc(F)cc3c2=O)N1 ZINC000019330217 558867980 /nfs/dbraw/zinc/86/79/80/558867980.db2.gz QPMBIMVGJZSIOQ-INIZCTEOSA-N 0 3 403.776 2.918 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1 ZINC000102520537 560815917 /nfs/dbraw/zinc/81/59/17/560815917.db2.gz XIFGAMOEMFTWAN-JBCNATCCSA-N 0 3 424.497 2.996 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1F ZINC000102745968 560824080 /nfs/dbraw/zinc/82/40/80/560824080.db2.gz MYNBRHCXFZGGBJ-GHNGSUTGSA-N 0 3 402.422 2.801 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102737905 560824661 /nfs/dbraw/zinc/82/46/61/560824661.db2.gz NUAVIFICFMZOMC-HVESIFNPSA-N 0 3 402.882 2.663 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1cccnc1 ZINC000102751391 560825626 /nfs/dbraw/zinc/82/56/26/560825626.db2.gz AOWXVXXNSLPDRC-MRJHHRETSA-N 0 3 418.497 2.947 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1C ZINC000103912983 560845079 /nfs/dbraw/zinc/84/50/79/560845079.db2.gz AIBXOZWYBQIFDY-NHFXJNLRSA-N 0 3 409.486 2.772 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219584 568594968 /nfs/dbraw/zinc/59/49/68/568594968.db2.gz OEXFGNUTXGAWQW-SFHVURJKSA-N 0 3 410.430 2.520 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1Cl ZINC000020264355 568596521 /nfs/dbraw/zinc/59/65/21/568596521.db2.gz PJIQTYKVHTVILK-SFHVURJKSA-N 0 3 415.877 2.884 50 30 HFEAHN COCCN(C)C[C@@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000229378856 568914908 /nfs/dbraw/zinc/91/49/08/568914908.db2.gz BDUZLQDVHMECNN-CVEARBPZSA-N 0 3 404.580 2.726 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cccc(Cl)c1)C2 ZINC000014541442 569002863 /nfs/dbraw/zinc/00/28/63/569002863.db2.gz VGHUAFBVQQWGMQ-GOSISDBHSA-N 0 3 414.937 2.842 50 30 HFEAHN CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000012885399 569404566 /nfs/dbraw/zinc/40/45/66/569404566.db2.gz FYSKYOJRRBPEMJ-YCDWPKSGSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009273917 571244521 /nfs/dbraw/zinc/24/45/21/571244521.db2.gz HNKLCEZYQODVLN-LFVOPCPISA-N 0 3 424.457 2.753 50 30 HFEAHN CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1 ZINC000004326290 535605291 /nfs/dbraw/zinc/60/52/91/535605291.db2.gz AQOREZNFLOCXGH-MRXNPFEDSA-N 0 3 410.474 2.968 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1 ZINC000019928125 558308537 /nfs/dbraw/zinc/30/85/37/558308537.db2.gz VRWDOKXKDRNKAR-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1OC ZINC000020232839 558350437 /nfs/dbraw/zinc/35/04/37/558350437.db2.gz AMHIVMKIEOCQJS-LJQANCHMSA-N 0 3 414.458 2.827 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1F ZINC000016736592 558802868 /nfs/dbraw/zinc/80/28/68/558802868.db2.gz KJJHJSBORAJAQK-IBGZPJMESA-N 0 3 413.449 2.759 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1C ZINC000017138240 558823734 /nfs/dbraw/zinc/82/37/34/558823734.db2.gz TUBIFZFDGUOPJM-HXUWFJFHSA-N 0 3 409.486 2.929 50 30 biogenic HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000102517995 560815462 /nfs/dbraw/zinc/81/54/62/560815462.db2.gz UVMUFQDKFBMGLL-WENBPLFZSA-N 0 3 408.458 2.609 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1C ZINC000102879591 560833710 /nfs/dbraw/zinc/83/37/10/560833710.db2.gz BGYWKJQUCJOBRJ-JBCNATCCSA-N 0 3 424.497 2.996 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000104232611 560849920 /nfs/dbraw/zinc/84/99/20/560849920.db2.gz XEWCAIZMTLIQST-LFVOPCPISA-N 0 3 414.458 2.670 50 30 HFEAHN Cc1nn(CCC#N)c(C)c1CCC(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 ZINC000047010170 560879588 /nfs/dbraw/zinc/87/95/88/560879588.db2.gz MLMGTLMIYVLJSA-UHFFFAOYSA-N 0 3 406.534 2.808 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1 ZINC000005799900 568735239 /nfs/dbraw/zinc/73/52/39/568735239.db2.gz DVBBCUZOEFHBDA-NHFXJNLRSA-N 0 3 410.470 2.687 50 30 HFEAHN CN(C[C@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004073370 568882403 /nfs/dbraw/zinc/88/24/03/568882403.db2.gz SIRZFYZVVVSIKU-VUMULNHWSA-N 0 3 415.530 2.884 50 30 biogenic HFEAHN Cc1cc(C(=O)NC[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)no1 ZINC000011705747 568992288 /nfs/dbraw/zinc/99/22/88/568992288.db2.gz XCLVYCDEDFWXJT-INIZCTEOSA-N 0 3 401.532 2.809 50 30 HFEAHN CN(C[C@H](O)c1ccc(O)cc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000035361960 569033684 /nfs/dbraw/zinc/03/36/84/569033684.db2.gz SIRZFYZVVVSIKU-OWFPNTAOSA-N 0 3 415.530 2.884 50 30 biogenic HFEAHN C#CCN1CCC(C(=O)NC[C@@H]2CCN(c3cccc(Br)c3)C2)CC1 ZINC000065614489 569238666 /nfs/dbraw/zinc/23/86/66/569238666.db2.gz YKQQNWPTNOLFLV-INIZCTEOSA-N 0 3 404.352 2.737 50 30 HFEAHN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)CN3CCCC3)CC1)CCC2 ZINC000006759500 132315147 /nfs/dbraw/zinc/31/51/47/132315147.db2.gz AODFFLKSBOSPNN-UHFFFAOYSA-N 0 3 415.541 2.853 50 30 HFEAHN C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)NCCN(C)C)c3)c(=O)c2c1 ZINC000020734214 519051189 /nfs/dbraw/zinc/05/11/89/519051189.db2.gz SEAZGOAWGKEHPA-UHFFFAOYSA-N 0 3 406.486 2.550 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000019788343 558281988 /nfs/dbraw/zinc/28/19/88/558281988.db2.gz WAIWCJYVBSHUIJ-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1 ZINC000020231674 558350155 /nfs/dbraw/zinc/35/01/55/558350155.db2.gz CXXCNHPCJLHSFM-HXUWFJFHSA-N 0 3 407.470 2.786 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1OC ZINC000020232845 558350418 /nfs/dbraw/zinc/35/04/18/558350418.db2.gz AMHIVMKIEOCQJS-IBGZPJMESA-N 0 3 414.458 2.827 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1C ZINC000017124164 558823308 /nfs/dbraw/zinc/82/33/08/558823308.db2.gz YKHPSJFRMMKLPX-FQEVSTJZSA-N 0 3 410.470 2.849 50 30 biogenic HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)s1 ZINC000018211762 560784660 /nfs/dbraw/zinc/78/46/60/560784660.db2.gz HWSJJWGLJKQFOB-MRXNPFEDSA-N 0 3 400.504 2.685 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccn1 ZINC000005799479 568735060 /nfs/dbraw/zinc/73/50/60/568735060.db2.gz JCIJXBNXIINZKF-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COC(=O)[C@H]1CCC[C@H]1NCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 ZINC000225668805 568778343 /nfs/dbraw/zinc/77/83/43/568778343.db2.gz NEVKYZMZBGFUOI-PKOBYXMFSA-N 0 3 412.465 2.975 50 30 HFEAHN CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CCC(=O)N3CCOCC3)C2)s1 ZINC000012709094 568995752 /nfs/dbraw/zinc/99/57/52/568995752.db2.gz PKJPRVVIATWBDB-SFHVURJKSA-N 0 3 404.576 2.722 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(Cl)s1)C2 ZINC000014538638 569003130 /nfs/dbraw/zinc/00/31/30/569003130.db2.gz QYRAPVFGHCRNQO-AWEZNQCLSA-N 0 3 420.966 2.904 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(C)c(F)c1)C2 ZINC000014743473 569003672 /nfs/dbraw/zinc/00/36/72/569003672.db2.gz MIWDRFSGOXYPCK-GOSISDBHSA-N 0 3 412.509 2.636 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccnc1 ZINC000102744685 524295020 /nfs/dbraw/zinc/29/50/20/524295020.db2.gz KWYVNEPOPDFALO-LFVOPCPISA-N 0 3 413.449 2.603 50 30 HFEAHN COc1cccc(N2C[C@H](C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)CC2=O)c1 ZINC000032931303 526162370 /nfs/dbraw/zinc/16/23/70/526162370.db2.gz QAIUTXYCPHFGBZ-HXUWFJFHSA-N 0 3 420.513 2.510 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c(OC)c1 ZINC000019884060 558301916 /nfs/dbraw/zinc/30/19/16/558301916.db2.gz IFZJVVUXPCBYTN-IBGZPJMESA-N 0 3 414.458 2.827 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1F ZINC000016736590 558802874 /nfs/dbraw/zinc/80/28/74/558802874.db2.gz KJJHJSBORAJAQK-LJQANCHMSA-N 0 3 413.449 2.759 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1F ZINC000013689982 558855442 /nfs/dbraw/zinc/85/54/42/558855442.db2.gz SQVRPSJOEZDLDM-GOSISDBHSA-N 0 3 402.422 2.957 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)n1 ZINC000013692171 558855982 /nfs/dbraw/zinc/85/59/82/558855982.db2.gz XLAAQFMZFJNDSI-QGZVFWFLSA-N 0 3 400.504 2.685 50 30 HFEAHN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000102717233 560823322 /nfs/dbraw/zinc/82/33/22/560823322.db2.gz ZBGXIVHFOGSSRA-GHNGSUTGSA-N 0 3 414.458 2.670 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1 ZINC000102741056 560823569 /nfs/dbraw/zinc/82/35/69/560823569.db2.gz QZBPOIFPVYUIKO-GHNGSUTGSA-N 0 3 416.909 2.674 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1F ZINC000102751713 560825591 /nfs/dbraw/zinc/82/55/91/560825591.db2.gz WXHZLBDUKUFMCP-LFVOPCPISA-N 0 3 416.424 2.957 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccncc1 ZINC000102927638 560834507 /nfs/dbraw/zinc/83/45/07/560834507.db2.gz PKPLZXGPCGNMJO-GROYHEBESA-N 0 3 414.531 2.918 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000004312337 568961148 /nfs/dbraw/zinc/96/11/48/568961148.db2.gz UIFDARARFCAQIC-LJQANCHMSA-N 0 3 408.458 2.766 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1cccc(OC)c1)C2 ZINC000014751671 569003639 /nfs/dbraw/zinc/00/36/39/569003639.db2.gz WCXRELSTLFCRRS-LJQANCHMSA-N 0 3 424.545 2.539 50 30 HFEAHN C=CCc1cc(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)CN(C3)CC4)ccc1OC ZINC000670472117 571068341 /nfs/dbraw/zinc/06/83/41/571068341.db2.gz SUYSBIFODHPECI-YRQBIXJDSA-N 0 3 417.553 2.721 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009270259 571244299 /nfs/dbraw/zinc/24/42/99/571244299.db2.gz SZZFBCRYDGWACE-LFVOPCPISA-N 0 3 424.457 2.753 50 30 HFEAHN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCN(C)C)cc3)c(=O)c2c1 ZINC000020733874 518616577 /nfs/dbraw/zinc/61/65/77/518616577.db2.gz KMFMLIXHBTVFNM-UHFFFAOYSA-N 0 3 420.513 2.940 50 30 HFEAHN C=CCn1c2ncn(CC(=O)C(C#N)c3nc(C)cs3)c(=O)c2sc1=S ZINC000023106924 519272331 /nfs/dbraw/zinc/27/23/31/519272331.db2.gz LBKUMECUWJDKPB-SNVBAGLBSA-N 0 3 403.514 2.816 50 30 HFEAHN Cc1oc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCCCC1 ZINC000040288081 526752951 /nfs/dbraw/zinc/75/29/51/526752951.db2.gz KJMQTOCQKUYDAM-UHFFFAOYSA-N 0 3 421.523 2.653 50 30 HFEAHN COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCC(C)C)CC1 ZINC000002261773 557332408 /nfs/dbraw/zinc/33/24/08/557332408.db2.gz BQGSBXGPNMECGV-MRXNPFEDSA-N 0 3 410.474 2.826 50 30 HFEAHN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000019957704 558315312 /nfs/dbraw/zinc/31/53/12/558315312.db2.gz SMXVZMCJTVGJAF-GOSISDBHSA-N 0 3 414.458 2.827 50 30 HFEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020233690 558350487 /nfs/dbraw/zinc/35/04/87/558350487.db2.gz LSTIIJOVIUSZSK-OAQYLSRUSA-N 0 3 422.481 2.906 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1F ZINC000013688559 558855143 /nfs/dbraw/zinc/85/51/43/558855143.db2.gz HQIADUDZGIRCIW-LJQANCHMSA-N 0 3 413.449 2.759 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000013689839 558855305 /nfs/dbraw/zinc/85/53/05/558855305.db2.gz JKIADOCRJIRAKQ-QGZVFWFLSA-N 0 3 402.882 2.820 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1 ZINC000013686267 558855410 /nfs/dbraw/zinc/85/54/10/558855410.db2.gz WJHWTOPYQMBKQJ-FQEVSTJZSA-N 0 3 424.501 2.632 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c(C)n1 ZINC000013733714 558861623 /nfs/dbraw/zinc/86/16/23/558861623.db2.gz HESYECZFIDKYIL-IBGZPJMESA-N 0 3 412.465 2.763 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)c1 ZINC000017823211 560728976 /nfs/dbraw/zinc/72/89/76/560728976.db2.gz FSKFGSKIPXEWOO-FQEVSTJZSA-N 0 3 409.486 2.929 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(OC)c1 ZINC000102745389 560823899 /nfs/dbraw/zinc/82/38/99/560823899.db2.gz CZSBXSASPVTRKV-WOOAAIBNSA-N 0 3 414.458 2.670 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccn1 ZINC000102747273 560824225 /nfs/dbraw/zinc/82/42/25/560824225.db2.gz AIVATCKMFSGIEU-YDJIHCHBSA-N 0 3 404.470 2.936 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000102753072 560825779 /nfs/dbraw/zinc/82/57/79/560825779.db2.gz ACPBWDBZNLIWIM-SELCWUDQSA-N 0 3 402.422 2.801 50 30 HFEAHN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102890022 560832912 /nfs/dbraw/zinc/83/29/12/560832912.db2.gz ZPNHKJLFWSTXGE-FEETXENISA-N 0 3 422.481 2.699 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000103867126 560844707 /nfs/dbraw/zinc/84/47/07/560844707.db2.gz PBYPPGHMPQABBZ-YDJIHCHBSA-N 0 3 410.470 2.687 50 30 HFEAHN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000020263319 568596365 /nfs/dbraw/zinc/59/63/65/568596365.db2.gz KAYIWPDLCSWZBX-LJQANCHMSA-N 0 3 414.458 2.827 50 30 HFEAHN CCOC(=O)N1CCN([C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)CC1 ZINC000019741664 569018358 /nfs/dbraw/zinc/01/83/58/569018358.db2.gz YSJQUYTUQIMNFT-SFHVURJKSA-N 0 3 419.591 2.609 50 30 HFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312 ZINC000035361976 569033656 /nfs/dbraw/zinc/03/36/56/569033656.db2.gz ZQBIQCRWJCAJDC-HCPNWDRESA-N 0 3 415.530 2.883 50 30 biogenic HFEAHN C#Cc1cccc(NC(=O)c2nnn(-c3cccc4c3CCN(CCOC)C4)c2C)c1 ZINC000069846577 571246975 /nfs/dbraw/zinc/24/69/75/571246975.db2.gz ULGXPLHAFGPQHS-UHFFFAOYSA-N 0 3 415.497 2.814 50 30 HFEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000009361017 571251618 /nfs/dbraw/zinc/25/16/18/571251618.db2.gz KCXNRUMGIAKNST-MRJHHRETSA-N 0 3 422.481 2.940 50 30 HFEAHN COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1OC ZINC000019957700 558315288 /nfs/dbraw/zinc/31/52/88/558315288.db2.gz SMXVZMCJTVGJAF-SFHVURJKSA-N 0 3 414.458 2.827 50 30 HFEAHN COCCN(C)C[C@H]1CCCN1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000072308627 558769762 /nfs/dbraw/zinc/76/97/62/558769762.db2.gz BDUZLQDVHMECNN-JKSUJKDBSA-N 0 3 404.580 2.726 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F ZINC000013691893 558855923 /nfs/dbraw/zinc/85/59/23/558855923.db2.gz SEXWGFVPYRCVPU-IBGZPJMESA-N 0 3 414.481 2.706 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000013722870 558859199 /nfs/dbraw/zinc/85/91/99/558859199.db2.gz GOAODNMZZUYCJY-SFHVURJKSA-N 0 3 402.422 2.957 50 30 HFEAHN COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000013733915 558861628 /nfs/dbraw/zinc/86/16/28/558861628.db2.gz HQEUYBLHMMSIAM-HXUWFJFHSA-N 0 3 424.501 2.632 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005576835 560624734 /nfs/dbraw/zinc/62/47/34/560624734.db2.gz KOYZHMXNVOGKAK-WOOAAIBNSA-N 0 3 409.442 2.968 50 30 HFEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1 ZINC000101288258 560790707 /nfs/dbraw/zinc/79/07/07/560790707.db2.gz ICCPLNHHYJLOFZ-NHFXJNLRSA-N 0 3 407.470 2.630 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccncc1 ZINC000102745879 560824089 /nfs/dbraw/zinc/82/40/89/560824089.db2.gz IYUXFGODIGGTSR-MRJHHRETSA-N 0 3 418.497 2.947 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000102749759 560824433 /nfs/dbraw/zinc/82/44/33/560824433.db2.gz HIPDGYQHFWKDNZ-LFVOPCPISA-N 0 3 405.458 2.735 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccncc1 ZINC000102927641 560834566 /nfs/dbraw/zinc/83/45/66/560834566.db2.gz PKPLZXGPCGNMJO-HVESIFNPSA-N 0 3 414.531 2.918 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C ZINC000103899871 560844887 /nfs/dbraw/zinc/84/48/87/560844887.db2.gz AGLPVVYBWCYDIA-YDJIHCHBSA-N 0 3 410.470 2.693 50 30 HFEAHN CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)C1 ZINC000106536814 560892198 /nfs/dbraw/zinc/89/21/98/560892198.db2.gz MRCZGRKLFRRWMY-IHNHSOLSSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1 ZINC000005799481 568734992 /nfs/dbraw/zinc/73/49/92/568734992.db2.gz QWNGOHGYZFXKCL-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1ccc(C)cc1-n1nnnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000008155982 568977712 /nfs/dbraw/zinc/97/77/12/568977712.db2.gz XMYXIJOSESYWGZ-LBPRGKRZSA-N 0 3 400.489 2.713 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)ccc1C)C2 ZINC000014540220 569002967 /nfs/dbraw/zinc/00/29/67/569002967.db2.gz JNFPHDSHFRYVHS-LJQANCHMSA-N 0 3 412.509 2.636 50 30 HFEAHN COc1ccc([C@H](CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)[NH+]2CCCC2)cc1 ZINC000012882752 569019065 /nfs/dbraw/zinc/01/90/65/569019065.db2.gz UJXNNUQYTVFOBU-QFIPXVFZSA-N 0 3 422.529 2.758 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 ZINC000017147462 569275542 /nfs/dbraw/zinc/27/55/42/569275542.db2.gz KGVQXBMCDNNDMU-FQEVSTJZSA-N 0 3 404.470 2.783 50 30 HFEAHN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000019883693 558301539 /nfs/dbraw/zinc/30/15/39/558301539.db2.gz RGOUFFNPWBUENT-LJQANCHMSA-N 0 3 414.458 2.827 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccncc1 ZINC000013690039 558855383 /nfs/dbraw/zinc/85/53/83/558855383.db2.gz VIWYSRXODSZLCC-LJQANCHMSA-N 0 3 413.449 2.759 50 30 HFEAHN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(F)cc1 ZINC000013720520 558859088 /nfs/dbraw/zinc/85/90/88/558859088.db2.gz ULSKLGXIIKUOSA-LJQANCHMSA-N 0 3 414.481 2.706 50 30 HFEAHN CCOc1ccc(NC(=O)[C@@H]2c3cccc[n+]3CC(=O)N2c2ccccc2[O-])cc1 ZINC000005006341 559227351 /nfs/dbraw/zinc/22/73/51/559227351.db2.gz WMOYMWPRTMVDJM-QFIPXVFZSA-O 0 3 404.446 2.805 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F ZINC000102491603 560812161 /nfs/dbraw/zinc/81/21/61/560812161.db2.gz HWTVGXOWXSUWTH-QOJBNDRUSA-N 0 3 422.460 2.765 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1 ZINC000102517986 560815452 /nfs/dbraw/zinc/81/54/52/560815452.db2.gz UVMUFQDKFBMGLL-ZMESVYRVSA-N 0 3 408.458 2.609 50 30 HFEAHN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c(C)n1 ZINC000102736645 560822063 /nfs/dbraw/zinc/82/20/63/560822063.db2.gz OAYMREKAXGORRP-WOOAAIBNSA-N 0 3 412.465 2.606 50 30 HFEAHN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1 ZINC000102716176 560823305 /nfs/dbraw/zinc/82/33/05/560823305.db2.gz YLEQKZAWCXXBTR-YDJIHCHBSA-N 0 3 409.486 2.852 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccnc1 ZINC000102744687 560823989 /nfs/dbraw/zinc/82/39/89/560823989.db2.gz KWYVNEPOPDFALO-WOOAAIBNSA-N 0 3 413.449 2.603 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccncc1 ZINC000102745881 560824031 /nfs/dbraw/zinc/82/40/31/560824031.db2.gz IYUXFGODIGGTSR-JBCNATCCSA-N 0 3 418.497 2.947 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1F ZINC000102737950 560824711 /nfs/dbraw/zinc/82/47/11/560824711.db2.gz OFZUWEIGBOONDO-WOOAAIBNSA-N 0 3 413.449 2.603 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccncc1 ZINC000102750616 560825448 /nfs/dbraw/zinc/82/54/48/560825448.db2.gz CUKAPXOSQKJVER-WOOAAIBNSA-N 0 3 413.449 2.603 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccn1 ZINC000102889005 560832909 /nfs/dbraw/zinc/83/29/09/560832909.db2.gz SWOHEKVLKZUBRB-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC ZINC000102877832 560833334 /nfs/dbraw/zinc/83/33/34/560833334.db2.gz PZXHHCXQUKJKGG-MRJHHRETSA-N 0 3 424.497 2.996 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1OC ZINC000104232615 560849938 /nfs/dbraw/zinc/84/99/38/560849938.db2.gz XEWCAIZMTLIQST-WOOAAIBNSA-N 0 3 414.458 2.670 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020219600 568594881 /nfs/dbraw/zinc/59/48/81/568594881.db2.gz CSKGAFXARBOUHY-IBGZPJMESA-N 0 3 424.457 2.910 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F ZINC000004311858 568961088 /nfs/dbraw/zinc/96/10/88/568961088.db2.gz MMAYJVFARYQKLO-FQEVSTJZSA-N 0 3 422.460 2.922 50 30 HFEAHN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O ZINC000014879151 569003866 /nfs/dbraw/zinc/00/38/66/569003866.db2.gz MMMXDPTYWMMSJG-JOCHJYFZSA-N 0 3 401.507 2.890 50 30 HFEAHN C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NC)N(C2Cc3ccccc3C2)C1 ZINC000020453999 569018829 /nfs/dbraw/zinc/01/88/29/569018829.db2.gz KUJXGODSDBTFSB-GMAHTHKFSA-N 0 3 405.542 2.697 50 30 HFEAHN CCN=C(NCc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000005633807 557665906 /nfs/dbraw/zinc/66/59/06/557665906.db2.gz BIQQLHIKOGCXDL-GOSISDBHSA-N 0 3 411.483 2.946 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)c1 ZINC000004333882 558263599 /nfs/dbraw/zinc/26/35/99/558263599.db2.gz YNVJFGNXHUGWSI-FQEVSTJZSA-N 0 3 409.486 2.929 50 30 HFEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(F)cc1 ZINC000019880073 558300461 /nfs/dbraw/zinc/30/04/61/558300461.db2.gz XYUADSXSBHQXPO-LJQANCHMSA-N 0 3 412.417 2.694 50 30 HFEAHN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1 ZINC000013722867 558859141 /nfs/dbraw/zinc/85/91/41/558859141.db2.gz GOAODNMZZUYCJY-GOSISDBHSA-N 0 3 402.422 2.957 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(OC)c1 ZINC000013722878 558859148 /nfs/dbraw/zinc/85/91/48/558859148.db2.gz AEHTVDJJQSVKOV-LJQANCHMSA-N 0 3 414.458 2.827 50 30 HFEAHN N=C1NC(Nc2ccc(F)c(Cl)c2)=N[C@H](c2coc3ccc(F)cc3c2=O)N1 ZINC000019330214 558868020 /nfs/dbraw/zinc/86/80/20/558868020.db2.gz QPMBIMVGJZSIOQ-MRXNPFEDSA-N 0 3 403.776 2.918 50 30 HFEAHN Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCCN(C)C)o1 ZINC000102926912 560834434 /nfs/dbraw/zinc/83/44/34/560834434.db2.gz ZMEKNOKFAFAJOS-QOJBNDRUSA-N 0 3 422.485 2.918 50 30 HFEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020219582 568594993 /nfs/dbraw/zinc/59/49/93/568594993.db2.gz WAMRVGQKJQVAJY-SFHVURJKSA-N 0 3 410.430 2.520 50 30 HFEAHN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000004312465 568961032 /nfs/dbraw/zinc/96/10/32/568961032.db2.gz VGKDVJFDAKGLQD-FQEVSTJZSA-N 0 3 422.460 2.922 50 30 HFEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(Cl)s1)C2 ZINC000014538637 569003100 /nfs/dbraw/zinc/00/31/00/569003100.db2.gz QYRAPVFGHCRNQO-CQSZACIVSA-N 0 3 420.966 2.904 50 30 HFEAHN CCOC(=O)N1CCN([C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)CC1 ZINC000019741662 569018418 /nfs/dbraw/zinc/01/84/18/569018418.db2.gz YSJQUYTUQIMNFT-GOSISDBHSA-N 0 3 419.591 2.609 50 30 HFEAHN CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(OC)cc1 ZINC000006785349 569121636 /nfs/dbraw/zinc/12/16/36/569121636.db2.gz MZZWGJRKXAALGO-NHFXJNLRSA-N 0 3 409.486 2.854 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)s1 ZINC000006812774 569136658 /nfs/dbraw/zinc/13/66/58/569136658.db2.gz SYGPIOZYPZNUFU-INIZCTEOSA-N 0 3 400.504 2.685 50 30 HFEAHN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C[C@@H](O)c4ccc(O)cc4)[C@H]3[C@@H]3O[C@]312 ZINC000012866869 569404292 /nfs/dbraw/zinc/40/42/92/569404292.db2.gz ZQBIQCRWJCAJDC-KOAGFEAFSA-N 0 3 415.530 2.883 50 30 biogenic HFEAHN CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)C1 ZINC000252346972 571048088 /nfs/dbraw/zinc/04/80/88/571048088.db2.gz NNDFFLFUGPXXIM-WJMGVMMSSA-N 0 3 405.535 2.787 50 30 biogenic HFEAHN CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)C1 ZINC000252346955 571048144 /nfs/dbraw/zinc/04/81/44/571048144.db2.gz MRCZGRKLFRRWMY-QFIVQPMUSA-N 0 3 405.535 2.789 50 30 biogenic HFEAHN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000008915045 571150599 /nfs/dbraw/zinc/15/05/99/571150599.db2.gz CYBOWECWBKNOMS-JBCNATCCSA-N 0 3 422.481 2.750 50 30 HFEAHN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009361015 571251595 /nfs/dbraw/zinc/25/15/95/571251595.db2.gz KCXNRUMGIAKNST-JBCNATCCSA-N 0 3 422.481 2.940 50 30 HFEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1C ZINC000102719013 523372186 /nfs/dbraw/zinc/37/21/86/523372186.db2.gz RKNGYYXHGCESDC-NHFXJNLRSA-N 0 3 409.486 2.772 50 30 HFEAHN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCNCCO)cc1 ZINC000025179890 525986018 /nfs/dbraw/zinc/98/60/18/525986018.db2.gz OIVYYRFRTWNEKT-IBGZPJMESA-N 0 3 414.889 2.809 50 30 HFEAHN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)s1 ZINC000102877497 526687687 /nfs/dbraw/zinc/68/76/87/526687687.db2.gz YQUTYVDPIAENPI-IBOXJLQUSA-N 0 3 400.504 2.528 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000019880449 558300742 /nfs/dbraw/zinc/30/07/42/558300742.db2.gz JVGMFCDGNLYCOB-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 biogenic HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1 ZINC000020057202 558328663 /nfs/dbraw/zinc/32/86/63/558328663.db2.gz SFFSCTWHRCJGHG-HXUWFJFHSA-N 0 3 410.470 2.844 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1 ZINC000102735091 560822864 /nfs/dbraw/zinc/82/28/64/560822864.db2.gz CGXDAMXQMGEXKG-GROYHEBESA-N 0 3 402.882 2.663 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1F ZINC000102747946 560824256 /nfs/dbraw/zinc/82/42/56/560824256.db2.gz UWFMEBPRWKJLOA-GHNGSUTGSA-N 0 3 400.454 2.539 50 30 HFEAHN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1F ZINC000102748684 560824335 /nfs/dbraw/zinc/82/43/35/560824335.db2.gz HXDLYUUZKUSWCQ-LFVOPCPISA-N 0 3 416.424 2.957 50 30 HFEAHN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(F)cc1 ZINC000102752338 560825792 /nfs/dbraw/zinc/82/57/92/560825792.db2.gz HGEJPRKFCHZODR-GHNGSUTGSA-N 0 3 400.454 2.539 50 30 HFEAHN COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000020219699 568595245 /nfs/dbraw/zinc/59/52/45/568595245.db2.gz XOKRFNYDCHXOGR-FQEVSTJZSA-N 0 3 410.470 2.844 50 30 HFEAHN CN(C[C@H](O)c1ccc(O)cc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004073371 568882393 /nfs/dbraw/zinc/88/23/93/568882393.db2.gz SIRZFYZVVVSIKU-WQSOCCDOSA-N 0 3 415.530 2.884 50 30 biogenic HFEAHN