smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@@H]1Cc2cc3c(cc2[C@@H]2N(C)Cc4c5c(ccc4[C@@]12C)OCO5)OCO3 ZINC000033830192 291232262 /nfs/dbraw/zinc/23/22/62/291232262.db2.gz PUHCFWFODBLSAP-PUHATCMVSA-N 0 0 409.438 3.076 10 0 biogenic,in-vitro HGAERN Cc1cc(N2CC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C2=O)ccc1Cl ZINC000034696961 132796015 /nfs/dbraw/zinc/79/60/15/132796015.db2.gz BOMQTFCHZXQNKS-KRWDZBQOSA-N 0 0 415.896 3.489 10 0 HGAERN COc1ccc2c(I)c(I)n(C)c2c1 ZINC000089203542 525503567 /nfs/dbraw/zinc/50/35/67/525503567.db2.gz DSYINKXLBRZAJV-UHFFFAOYSA-N 0 0 412.996 3.396 10 0 HGAERN CN1OC[C@@H](S(=O)(=O)NCc2ccc(F)cc2)[C@H]1c1ccc(F)c(Cl)c1 ZINC000034739426 557451193 /nfs/dbraw/zinc/45/11/93/557451193.db2.gz OJIPZDVACIWITG-IAGOWNOFSA-N 0 0 402.850 3.025 10 0 HGAERN COc1ccccc1OCC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000008907378 557813716 /nfs/dbraw/zinc/81/37/16/557813716.db2.gz MSIKWXPANSYBNN-UHFFFAOYSA-N 0 0 418.405 3.389 10 0 HGAERN C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 ZINC000020113519 558336514 /nfs/dbraw/zinc/33/65/14/558336514.db2.gz JZQVINJGHYPYLN-GBHBCAKYSA-N 0 0 414.933 3.317 10 0 HGAERN C[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000020113433 558336541 /nfs/dbraw/zinc/33/65/41/558336541.db2.gz LDXRRVBFBACFSB-MRMMCVKFSA-N 0 0 422.550 3.168 10 0 HGAERN CC(=O)c1ccc(NC(=S)N(CCN2CCOCC2)Cc2ccc(C)o2)cc1 ZINC000020407441 558360364 /nfs/dbraw/zinc/36/03/64/558360364.db2.gz NTOUYRMQTPGJDK-UHFFFAOYSA-N 0 0 401.532 3.322 10 0 HGAERN O=C(c1cccc2nsnc21)N1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000012366659 558388572 /nfs/dbraw/zinc/38/85/72/558388572.db2.gz ZYOFZCCHEILWHS-UHFFFAOYSA-N 0 0 408.512 3.172 10 0 HGAERN CCn1cc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cn1 ZINC000015007846 558699287 /nfs/dbraw/zinc/69/92/87/558699287.db2.gz CMGXMTRDFYUTGJ-HSZRJFAPSA-N 0 0 420.513 3.277 10 0 HGAERN COc1ccc([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@@H]2C(=O)NC2CC2)c(OC)c1 ZINC000036059896 558797344 /nfs/dbraw/zinc/79/73/44/558797344.db2.gz KJFPMNKVOSEOGI-SFTDATJTSA-N 0 0 408.498 3.147 10 0 HGAERN Cc1ccc2c(cc3c(=O)n(CC(=O)NCCc4c[nH]c5ccccc45)nc(C)n32)c1 ZINC000006749703 568458435 /nfs/dbraw/zinc/45/84/35/568458435.db2.gz WDWFHUGHVYCJGT-UHFFFAOYSA-N 0 0 413.481 3.106 10 0 HGAERN O=C(Cc1cccnc1)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 ZINC000012303347 568464905 /nfs/dbraw/zinc/46/49/05/568464905.db2.gz OJNFQWVRDQRJAY-UHFFFAOYSA-N 0 0 422.464 3.467 10 0 HGAERN Cc1nc(-c2cccc(N3C[C@H](C(=O)NCc4ccccc4Cl)CC3=O)c2)no1 ZINC000021534605 568711489 /nfs/dbraw/zinc/71/14/89/568711489.db2.gz CELFAVAOUUHFOV-MRXNPFEDSA-N 0 0 410.861 3.368 10 0 HGAERN COc1cc(OC)cc(C(=O)N2CCN(Cc3noc(-c4cccc(C)c4)n3)CC2)c1 ZINC000030927102 568903689 /nfs/dbraw/zinc/90/36/89/568903689.db2.gz FBDNVHGEPKXSAK-UHFFFAOYSA-N 0 0 422.485 3.020 10 0 HGAERN COCCN(Cc1ccc(OCc2nc(CO)cs2)cc1)C(=O)C1CCCC1 ZINC000036094234 569089569 /nfs/dbraw/zinc/08/95/69/569089569.db2.gz HPQVAMKRXIYVTB-UHFFFAOYSA-N 0 0 404.532 3.380 10 0 HGAERN CCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1 ZINC000036159876 569102779 /nfs/dbraw/zinc/10/27/79/569102779.db2.gz PJOMPABTLDTSBL-HNNXBMFYSA-N 0 0 413.543 3.125 10 0 HGAERN CSc1cccc(NC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000064963943 569137081 /nfs/dbraw/zinc/13/70/81/569137081.db2.gz FHAYXKCAPQKINO-GOSISDBHSA-N 0 0 418.540 3.344 10 0 HGAERN O=C(c1c(F)cccc1Cl)N1CCN(c2nc(CN3CCCC3)cs2)CC1 ZINC000065200024 569193717 /nfs/dbraw/zinc/19/37/17/569193717.db2.gz PWIKBDNYVOSJPN-UHFFFAOYSA-N 0 0 408.930 3.494 10 0 HGAERN Cc1cc(C)c(NC(=O)CN2c3ccccc3S(=O)(=O)[C@@H](C)CC2=O)c(C)c1 ZINC000006806564 569260386 /nfs/dbraw/zinc/26/03/86/569260386.db2.gz ABZSPVDIMHJPKJ-INIZCTEOSA-N 0 0 400.500 3.149 10 0 HGAERN Cc1ccc(C(=O)NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(Cc3ccccc3)c2)cc1 ZINC000328607185 569418896 /nfs/dbraw/zinc/41/88/96/569418896.db2.gz VEPBRNIQJTZPRR-NZQKXSOJSA-N 0 0 402.498 3.189 10 0 HGAERN COCCCNC(=O)c1ccccc1N1CCC(NC(=O)/C=C/c2ccccc2)CC1 ZINC000040412079 571222533 /nfs/dbraw/zinc/22/25/33/571222533.db2.gz GFLJVNHQCJTXFR-OUKQBFOZSA-N 0 0 421.541 3.251 10 0 HGAERN COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)C3CC3)CC23CCCCC3)cc1F ZINC000065259655 571317973 /nfs/dbraw/zinc/31/79/73/571317973.db2.gz YDPKEAHZMNIWKQ-MRXNPFEDSA-N 0 0 410.511 3.147 10 0 HGAERN CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000004258947 291232051 /nfs/dbraw/zinc/23/20/51/291232051.db2.gz SPQOYAYIHSVMBD-OXJNMPFZSA-N 0 0 401.466 3.219 10 0 HGAERN O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccccc1 ZINC000096268968 291243031 /nfs/dbraw/zinc/24/30/31/291243031.db2.gz HHAIMTVBUQTEBF-JAXLGGSGSA-N 0 0 410.445 3.362 10 0 HGAERN COc1cc(NC(C)=O)ccc1OCCCN1CCN(c2ccccc2F)CC1 ZINC000004213714 132273117 /nfs/dbraw/zinc/27/31/17/132273117.db2.gz PHOCQBYGUQPMIB-UHFFFAOYSA-N 0 0 401.482 3.384 10 0 in-man HGAERN Cc1cccc(N2CCN(C(=O)CN3CCN(Cc4ccccc4F)C3=O)C[C@@H]2C)c1 ZINC000004901414 132292209 /nfs/dbraw/zinc/29/22/09/132292209.db2.gz JYTUSBYIISSVSW-IBGZPJMESA-N 0 0 424.520 3.109 10 0 HGAERN CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CSC(C)=O)Cc1ccccc1C ZINC000013890257 557183812 /nfs/dbraw/zinc/18/38/12/557183812.db2.gz ZVQXPUMRSJGLSF-ROUUACIJSA-N 0 0 411.589 3.234 10 0 HGAERN CC(C)CCNC(=O)c1coc(CN2CCN(Cc3cccc(F)c3F)CC2)n1 ZINC000034678258 557366364 /nfs/dbraw/zinc/36/63/64/557366364.db2.gz MOVLZUCGUOMDLA-UHFFFAOYSA-N 0 0 406.477 3.047 10 0 HGAERN CN1OC[C@@H](S(=O)(=O)NCc2ccc(F)cc2)[C@@H]1c1ccc(F)c(Cl)c1 ZINC000034739427 557451134 /nfs/dbraw/zinc/45/11/34/557451134.db2.gz OJIPZDVACIWITG-SJORKVTESA-N 0 0 402.850 3.025 10 0 HGAERN C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 ZINC000020113524 558336528 /nfs/dbraw/zinc/33/65/28/558336528.db2.gz JZQVINJGHYPYLN-IZMJECCNSA-N 0 0 414.933 3.317 10 0 HGAERN CC(=O)c1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1 ZINC000020310891 558355019 /nfs/dbraw/zinc/35/50/19/558355019.db2.gz OZOFNNIFDHFOGS-UHFFFAOYSA-N 0 0 401.532 3.404 10 0 HGAERN CCOc1ccccc1/C=c1\sc2nc(-c3cc(Cl)ccc3OC)nn2c1=O ZINC000048513250 558845673 /nfs/dbraw/zinc/84/56/73/558845673.db2.gz XSRGUHUBGPGPRY-YVLHZVERSA-N 0 0 413.886 3.426 10 0 HGAERN CCCc1c(Cl)nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1=O ZINC000725245876 559075794 /nfs/dbraw/zinc/07/57/94/559075794.db2.gz YRTCZIZPCOZQIR-UHFFFAOYSA-N 0 0 406.914 3.358 10 0 HGAERN Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@H]3C(=O)N3CCN(C)CC3)no2)c(C)c1 ZINC000096210823 559101466 /nfs/dbraw/zinc/10/14/66/559101466.db2.gz OFRYKFNFZKGLRB-FQEVSTJZSA-N 0 0 424.545 3.036 10 0 HGAERN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1 ZINC000096286732 559108699 /nfs/dbraw/zinc/10/86/99/559108699.db2.gz CBSYQQRQNKRNDT-XARGGIHNSA-N 0 0 422.912 3.247 10 0 HGAERN COC(=O)c1nn(-c2ccc(F)cc2)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000725254623 559140828 /nfs/dbraw/zinc/14/08/28/559140828.db2.gz HEOZUGJXOKMYOO-UHFFFAOYSA-N 0 0 418.469 3.495 10 0 HGAERN O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1 ZINC000004972014 559221085 /nfs/dbraw/zinc/22/10/85/559221085.db2.gz UZPOUZNXILWZME-UHFFFAOYSA-N 0 0 415.540 3.013 10 0 HGAERN CC(C)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459290 560770970 /nfs/dbraw/zinc/77/09/70/560770970.db2.gz RIXOIDAKGGXUTE-UHFFFAOYSA-N 0 0 415.353 3.073 10 0 HGAERN COCc1nc2n(n1)CCC[C@@H]2NC(=O)[C@@H]1C[C@]12CCOc1ccc(C(C)C)cc12 ZINC000583621428 560776953 /nfs/dbraw/zinc/77/69/53/560776953.db2.gz IXYGBZAHHIELNA-BSRJHKFKSA-N 0 0 410.518 3.239 10 0 HGAERN Cn1cc([C@H]2[C@H](CNC(=O)[C@@H]3C[C@@H]3c3ccc(F)cc3)CC(=O)N2C(C)(C)C)cn1 ZINC000583621878 560777224 /nfs/dbraw/zinc/77/72/24/560777224.db2.gz KEFSVENYZIEBAN-BQBKMSKFSA-N 0 0 412.509 3.167 10 0 HGAERN N=C1O[C@@H](c2ccccc2Cl)C(NNS(=O)(=O)c2ccc(Cl)cc2)C1=O ZINC000048548150 568443037 /nfs/dbraw/zinc/44/30/37/568443037.db2.gz GRQGAULCDZYAEW-HNNXBMFYSA-N 0 0 414.270 3.295 10 0 HGAERN Cc1nn(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749891 568458437 /nfs/dbraw/zinc/45/84/37/568458437.db2.gz ZGBHZCXYPYJNBO-UHFFFAOYSA-N 0 0 412.852 3.109 10 0 HGAERN COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3n2)CN1Cc1ccc(Cl)cc1 ZINC000014977383 568509191 /nfs/dbraw/zinc/50/91/91/568509191.db2.gz WAXDCJRFQYDLQC-RXVVDRJESA-N 0 0 423.900 3.434 10 0 HGAERN CC(C)C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O ZINC000020531369 568626990 /nfs/dbraw/zinc/62/69/90/568626990.db2.gz KIYIIQVZZLOBRB-QHCPKHFHSA-N 0 0 405.542 3.402 10 0 HGAERN COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C\c2cc[n+]([O-])cc2)cc1 ZINC000095910961 568657826 /nfs/dbraw/zinc/65/78/26/568657826.db2.gz OCKHRKSTDPOHEN-FPLPWBNLSA-N 0 0 424.478 3.241 10 0 HGAERN CC[C@H]1CN(CC(=O)NCc2cccc(-n3cccn3)c2)Cc2cc(OC)ccc2O1 ZINC000014988648 568717473 /nfs/dbraw/zinc/71/74/73/568717473.db2.gz HDIGCJCHEXDIGP-NRFANRHFSA-N 0 0 420.513 3.170 10 0 HGAERN CN(CC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)Cc1ccncc1 ZINC000012435431 568722389 /nfs/dbraw/zinc/72/23/89/568722389.db2.gz QMDZXUIAUSHKCD-IBGZPJMESA-N 0 0 411.456 3.171 10 0 HGAERN CC[C@@H](C(=O)NCC(C)C)n1c2ccc(C)cc2c(=O)n(Cc2ccccc2)c1=O ZINC000096318305 568727290 /nfs/dbraw/zinc/72/72/90/568727290.db2.gz RHXRICGVXOWORC-FQEVSTJZSA-N 0 0 407.514 3.243 10 0 HGAERN CC(C)c1ccc(-n2nc(N3CCN(C(=O)Cc4cccs4)CC3)ccc2=O)cc1 ZINC000096358612 568738792 /nfs/dbraw/zinc/73/87/92/568738792.db2.gz FEUOLNZMIMJBEK-UHFFFAOYSA-N 0 0 422.554 3.309 10 0 HGAERN O=C(NCc1csc(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1)C1CC1 ZINC000096372613 568739994 /nfs/dbraw/zinc/73/99/94/568739994.db2.gz NOVWOMWMSWLBOL-UHFFFAOYSA-N 0 0 405.470 3.467 10 0 HGAERN O=C(NCc1ccccn1)c1ccc2c(=O)[nH]c3c(-c4ccc(F)cc4)nnn3c2c1 ZINC000021867532 568755831 /nfs/dbraw/zinc/75/58/31/568755831.db2.gz WAHLAXNRMVJRJX-UHFFFAOYSA-N 0 0 414.400 3.114 10 0 HGAERN Cc1ccc(-c2nc3n(c2CNC(=O)[C@@H]2COc4ccccc4O2)CCS3)cc1 ZINC000015824834 569011376 /nfs/dbraw/zinc/01/13/76/569011376.db2.gz HHZXURRIJADTNQ-IBGZPJMESA-N 0 0 407.495 3.420 10 0 HGAERN COC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)C2CCC2)c(C)n1C ZINC000036017625 569076776 /nfs/dbraw/zinc/07/67/76/569076776.db2.gz WNKNGUACLWPPNY-HNNXBMFYSA-N 0 0 400.475 3.422 10 0 HGAERN CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(C)(C)C ZINC000036205070 569109522 /nfs/dbraw/zinc/10/95/22/569109522.db2.gz OIBXPATXVVCTCZ-KGLIPLIRSA-N 0 0 407.580 3.107 10 0 HGAERN O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000064978931 569140755 /nfs/dbraw/zinc/14/07/55/569140755.db2.gz RJRSJPGJKAWZHX-KRWDZBQOSA-N 0 0 408.502 3.344 10 0 HGAERN COc1ccc2c(c1)N(C)[C@@]1(N)C(=O)N(C3CCCCC3)C[C@]21Cc1ccccc1 ZINC000048533400 569358333 /nfs/dbraw/zinc/35/83/33/569358333.db2.gz IACQVXUOJNIRGW-RPBOFIJWSA-N 0 0 405.542 3.455 10 0 HGAERN Cc1nc(CC(=O)N2CCC[C@@H](c3nn(-c4ccccc4)cc3C(N)=O)C2)cs1 ZINC000328608151 569419444 /nfs/dbraw/zinc/41/94/44/569419444.db2.gz YGRLJLAZWCOEML-OAHLLOKOSA-N 0 0 409.515 3.469 10 0 HGAERN COc1cc([C@@H]2OC[C@H]3[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@@H]23)cc(OC)c1O ZINC000029041899 291238797 /nfs/dbraw/zinc/23/87/97/291238797.db2.gz KOWMJRJXZMEZLD-WRMVBYCNSA-N 0 0 418.442 3.207 10 0 biogenic,in-vitro HGAERN CCN1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCCc3ccccc32)CC1=O ZINC000040251181 521727597 /nfs/dbraw/zinc/72/75/97/521727597.db2.gz ZYPZAECAHKISRW-SFHVURJKSA-N 0 0 402.498 3.352 10 0 HGAERN O=C(C1CC1)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)CC1 ZINC000034700132 557403311 /nfs/dbraw/zinc/40/33/11/557403311.db2.gz GLZVVDQJCWEDLH-UHFFFAOYSA-N 0 0 422.876 3.250 10 0 HGAERN O=C(N[C@]1(C(F)(F)F)NC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(F)cc1 ZINC000020437363 558363176 /nfs/dbraw/zinc/36/31/76/558363176.db2.gz ALPPTNSSWDQKJH-INIZCTEOSA-N 0 0 415.730 3.428 10 0 HGAERN CN(CCc1ccccn1)C(=O)CC[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 ZINC000012435885 558408728 /nfs/dbraw/zinc/40/87/28/558408728.db2.gz PDIHXRQDHWTHJT-GOSISDBHSA-N 0 0 424.545 3.282 10 0 HGAERN Cc1ccc2c(c1)NC(CCC(=O)NCCc1ccc(Cl)cc1)=NS2(=O)=O ZINC000021880520 558453758 /nfs/dbraw/zinc/45/37/58/558453758.db2.gz AFSXXYMWYOVRMI-UHFFFAOYSA-N 0 0 405.907 3.300 10 0 HGAERN O=S(=O)(c1cccc2cccnc21)N1CCc2nc(-c3ccccc3)ncc2C1 ZINC000065169282 558652920 /nfs/dbraw/zinc/65/29/20/558652920.db2.gz XMJRNEYHIQLXDF-UHFFFAOYSA-N 0 0 402.479 3.439 10 0 HGAERN COc1cc2c(cc1OC)CN(C(=O)CCc1nnc(-c3cc(C)oc3C)o1)CC2 ZINC000014975564 558689128 /nfs/dbraw/zinc/68/91/28/558689128.db2.gz IJIWWCNCDRJTHK-UHFFFAOYSA-N 0 0 411.458 3.481 10 0 HGAERN O=C([O-])[C@@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)C[NH+]2CCC1CC2 ZINC000725244196 559073094 /nfs/dbraw/zinc/07/30/94/559073094.db2.gz FFSDBRBZZBVMCF-DEOSSOPVSA-N 0 0 406.482 3.322 10 0 HGAERN COCCN(Cc1nc(C)c(Cc2ccc(Cl)cc2)c(=O)[nH]1)C(=O)C1CCC1 ZINC000096317992 559109754 /nfs/dbraw/zinc/10/97/54/559109754.db2.gz DCOPOLJMJYUBOP-UHFFFAOYSA-N 0 0 403.910 3.098 10 0 HGAERN O=C1CC[C@@H]2CO[C@@H](c3ccccc3)N3C(=O)CC[C@@H]3CO[C@H](c3ccccc3)N12 ZINC000101264480 559144278 /nfs/dbraw/zinc/14/42/78/559144278.db2.gz IYOXEMKPHBGTAR-DVJXIFHOSA-N 0 0 406.482 3.413 10 0 HGAERN CN1CC[C@H](c2c(O)cc(O)c3c2O[C@@H](c2ccccc2Cl)CC3=O)[C@H](O)C1 ZINC000006480848 560205682 /nfs/dbraw/zinc/20/56/82/560205682.db2.gz IFUXOVRDQZEGPB-JBBXEZCESA-N 0 0 403.862 3.238 10 0 in-vitro HGAERN Cc1cc2c(cc1C)[C@@]1(C[C@H]1C(=O)NCc1ccc(CN3CCOCC3)o1)CCO2 ZINC000583615068 560776074 /nfs/dbraw/zinc/77/60/74/560776074.db2.gz WOYCEBQFUBDFMF-URXFXBBRSA-N 0 0 410.514 3.085 10 0 HGAERN COc1cccc2c1cc1c(=O)n(CC(=O)N[C@H]3CCCc4ccccc43)nc(C)n12 ZINC000006749760 568458413 /nfs/dbraw/zinc/45/84/13/568458413.db2.gz FUZWTIYYOOEODA-IBGZPJMESA-N 0 0 416.481 3.160 10 0 HGAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)c(O)c1 ZINC000006781269 568459316 /nfs/dbraw/zinc/45/93/16/568459316.db2.gz HNUHSWGNAJZWIE-UHFFFAOYSA-N 0 0 408.458 3.241 10 0 HGAERN O=C(NCc1c(-c2ccc(F)cc2)nc2n1CCS2)[C@H]1COc2ccccc2O1 ZINC000021114443 568668804 /nfs/dbraw/zinc/66/88/04/568668804.db2.gz QVICBFLIHQXWBF-GOSISDBHSA-N 0 0 411.458 3.251 10 0 HGAERN O=C(Nc1cc(F)ccc1F)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 ZINC000096324551 568676233 /nfs/dbraw/zinc/67/62/33/568676233.db2.gz NOAFANDCNYZGLA-UHFFFAOYSA-N 0 0 411.412 3.241 10 0 HGAERN C[N@@H+]1CC[C@@]2(C(=O)[O-])CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]2C1 ZINC000399682590 568699197 /nfs/dbraw/zinc/69/91/97/568699197.db2.gz BOMRWAPQXPQDGX-VOIUYBSRSA-N 0 0 406.482 3.274 10 0 HGAERN Cc1ccc(N2C[C@@H](c3nc(-c4ccc5c(c4)[nH]c(=O)n5C)no3)CC2=O)cc1C ZINC000096321533 568728804 /nfs/dbraw/zinc/72/88/04/568728804.db2.gz DTHMLIXNPVBMFQ-HNNXBMFYSA-N 0 0 403.442 3.054 10 0 HGAERN COc1ccccc1C(=O)N1CCC(c2nc(CNC(=O)C(C)C)cs2)CC1 ZINC000096372590 568740026 /nfs/dbraw/zinc/74/00/26/568740026.db2.gz FEGIVPWBEYQIAR-UHFFFAOYSA-N 0 0 401.532 3.444 10 0 HGAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4ccco4)cc23)cc1 ZINC000015860933 569015369 /nfs/dbraw/zinc/01/53/69/569015369.db2.gz OITXLFRJEKSUNT-UHFFFAOYSA-N 0 0 415.409 3.182 10 0 HGAERN Cc1nn(C)c2c1[C@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)CS2 ZINC000536555924 569062837 /nfs/dbraw/zinc/06/28/37/569062837.db2.gz QFUYAZZTKALGHR-LJQANCHMSA-N 0 0 416.547 3.194 10 0 HGAERN Cc1nn(C)c2c1[C@@H](C(=O)NCc1ccco1)N(CC1CCCCC1)C(=O)CS2 ZINC000536555920 569062851 /nfs/dbraw/zinc/06/28/51/569062851.db2.gz QFUYAZZTKALGHR-IBGZPJMESA-N 0 0 416.547 3.194 10 0 HGAERN COc1ccc(-n2ncc3c2nc(C)nc3NCCNC(=O)c2ccccc2F)cc1 ZINC000036006180 569075976 /nfs/dbraw/zinc/07/59/76/569075976.db2.gz IPRRSZPVJXVYDR-UHFFFAOYSA-N 0 0 420.448 3.114 10 0 HGAERN COc1ccc(OC[C@@H](O)CN(Cc2ccc(F)cc2F)C[C@@H]2CCCO2)cc1 ZINC000036099779 569091390 /nfs/dbraw/zinc/09/13/90/569091390.db2.gz MDHMISLMJFEZBS-RXVVDRJESA-N 0 0 407.457 3.394 10 0 HGAERN Cc1ccccc1-c1csc2[nH]c(CN(C)C[C@H](O)COC(C)C)nc(=O)c12 ZINC000036205867 569109721 /nfs/dbraw/zinc/10/97/21/569109721.db2.gz QIUODDXZXLFPSP-HNNXBMFYSA-N 0 0 401.532 3.178 10 0 HGAERN CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)(C)C ZINC000169680920 569127053 /nfs/dbraw/zinc/12/70/53/569127053.db2.gz OIBXPATXVVCTCZ-ZIAGYGMSSA-N 0 0 407.580 3.107 10 0 HGAERN Cc1cc(C)c(NC(=O)c2ccc(CN3CC(=O)N4CCC[C@H]4C3=O)cc2)c(C)c1 ZINC000006847226 569260443 /nfs/dbraw/zinc/26/04/43/569260443.db2.gz YAXVQUHQWYFSTH-FQEVSTJZSA-N 0 0 405.498 3.197 10 0 HGAERN Cc1cccc([C@H]2c3cccn3CCN2C(=O)CCC(=O)NCc2ccncc2)c1 ZINC000037425982 569298576 /nfs/dbraw/zinc/29/85/76/569298576.db2.gz XKLZEPNMICHAHZ-DEOSSOPVSA-N 0 0 402.498 3.220 10 0 HGAERN Cn1cc(C(N)=O)c([C@H]2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)s3)C2)n1 ZINC000328604222 569417347 /nfs/dbraw/zinc/41/73/47/569417347.db2.gz JAAGAMPCQLRTAA-LBPRGKRZSA-N 0 0 410.565 3.231 10 0 HGAERN CC[C@@H](C(=O)N1CCN(c2cccc(OC)c2)CC1)N1c2ccccc2CCCC1=O ZINC000033249693 571309236 /nfs/dbraw/zinc/30/92/36/571309236.db2.gz VENXNYCNZYOGLD-QFIPXVFZSA-N 0 0 421.541 3.492 10 0 HGAERN COCCCNC(=O)c1sc(C2CCN(C(=O)c3cccc(F)c3)CC2)nc1C ZINC000033303142 571309342 /nfs/dbraw/zinc/30/93/42/571309342.db2.gz GQCCXLWIHMUNHM-UHFFFAOYSA-N 0 0 419.522 3.377 10 0 HGAERN CCc1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CCN(C(=O)C3CCC3)CC2)n1 ZINC000035990303 571313870 /nfs/dbraw/zinc/31/38/70/571313870.db2.gz FELFAVHAMUIWBE-UHFFFAOYSA-N 0 0 422.508 3.274 10 0 HGAERN COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC ZINC000001614086 571680860 /nfs/dbraw/zinc/68/08/60/571680860.db2.gz JDVPHCLYMGBZLE-UHFFFAOYSA-N 0 0 418.398 3.217 10 0 endogenous,in-man HGAERN O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2ccccn2)C1 ZINC000015674261 291245933 /nfs/dbraw/zinc/24/59/33/291245933.db2.gz PVZKOKCNDBIWBL-ZBFHGGJFSA-N 0 0 406.364 3.338 10 0 biogenic HGAERN O=C1CC[C@H]2CO[C@@H](c3ccccc3)N3C(=O)CC[C@H]3CO[C@H](c3ccccc3)N12 ZINC000012505862 558423796 /nfs/dbraw/zinc/42/37/96/558423796.db2.gz IYOXEMKPHBGTAR-NVXDSCFRSA-N 0 0 406.482 3.413 10 0 HGAERN Cc1ccccc1OCc1nc(CCN(C)S(=O)(=O)c2cc(F)ccc2C)no1 ZINC000064841754 558531262 /nfs/dbraw/zinc/53/12/62/558531262.db2.gz MGBHIHXGJFMCHH-UHFFFAOYSA-N 0 0 419.478 3.268 10 0 HGAERN CCC(=O)N1CCc2cc(N3C[C@H](C(=O)Nc4ccc(F)c(F)c4)CC3=O)ccc21 ZINC000065195406 558654492 /nfs/dbraw/zinc/65/44/92/558654492.db2.gz VUBHDCZQJVZDLK-CQSZACIVSA-N 0 0 413.424 3.256 10 0 HGAERN CC(=O)N1CCC(C(=O)NCc2ccc(-c3nc(-c4ccccc4)no3)s2)CC1 ZINC000065195955 558654943 /nfs/dbraw/zinc/65/49/43/558654943.db2.gz AQEITWKRKPZWRI-UHFFFAOYSA-N 0 0 410.499 3.340 10 0 HGAERN Cn1c(CNC(=O)c2cn3ccnc(-c4ccc(F)cc4)c3n2)nc2ccccc21 ZINC000065274527 558810809 /nfs/dbraw/zinc/81/08/09/558810809.db2.gz MOGLFPGTGNZFFI-UHFFFAOYSA-N 0 0 400.417 3.352 10 0 HGAERN COC(=O)[C@]12C[C@H](NC(=O)OC(C)(C)C)C[C@@H]1CN(C(=O)OCc1ccccc1)C2 ZINC000396187030 558979789 /nfs/dbraw/zinc/97/97/89/558979789.db2.gz YXGABNWSJZNIEA-YVHKJVDXSA-N 0 0 418.490 3.102 10 0 HGAERN CCCn1c2ccccc2nc(N2CCC(NC(=O)NC3CCCCC3)CC2)c1=O ZINC000033290635 559045453 /nfs/dbraw/zinc/04/54/53/559045453.db2.gz CHBQBXFGECSKQS-UHFFFAOYSA-N 0 0 411.550 3.407 10 0 HGAERN Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NCCC(C)C)C2)c(C)c1C(=O)OC(C)C ZINC000085621442 559057212 /nfs/dbraw/zinc/05/72/12/559057212.db2.gz CCTSOSCERHVKQY-KRWDZBQOSA-N 0 0 405.539 3.211 10 0 HGAERN Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@@H]3C(=O)N3CCN(C)CC3)no2)c(C)c1 ZINC000096210822 559101523 /nfs/dbraw/zinc/10/15/23/559101523.db2.gz OFRYKFNFZKGLRB-HXUWFJFHSA-N 0 0 424.545 3.036 10 0 HGAERN COC(=O)c1nn(-c2ccccc2)c(N)c1[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254299 559135777 /nfs/dbraw/zinc/13/57/77/559135777.db2.gz DAWACMLCPCPDDP-AWEZNQCLSA-N 0 0 400.479 3.356 10 0 HGAERN COC(=O)c1nn(-c2ccc(F)cc2)c(N)c1[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000725254649 559141295 /nfs/dbraw/zinc/14/12/95/559141295.db2.gz LOUJKCWZEJTKHX-LBPRGKRZSA-N 0 0 404.442 3.105 10 0 HGAERN CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N(CC)c3ccccc3)ccc21 ZINC000004971670 559220809 /nfs/dbraw/zinc/22/08/09/559220809.db2.gz HZEYLBRTFXUWCK-UHFFFAOYSA-N 0 0 414.527 3.203 10 0 HGAERN COc1cccc(OC)c1C(=O)N1[C@@H](C(=O)NCC(C)C)CO[C@@]12CCC[C@@H](C)C2 ZINC000169793854 560766344 /nfs/dbraw/zinc/76/63/44/560766344.db2.gz WRKXMLXHHWDTHG-SEPYTNNBSA-N 0 0 418.534 3.223 10 0 HGAERN CN1C(=O)C[C@@H](CNC(=O)c2cccn2C2CC2)[C@@H]1c1cnn(Cc2ccccc2)c1 ZINC000583614796 560776018 /nfs/dbraw/zinc/77/60/18/560776018.db2.gz LHGMJQMHYLKSHN-FDDCHVKYSA-N 0 0 417.513 3.017 10 0 HGAERN CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)NCc1cccc(OCC(N)=O)c1)CCO2 ZINC000583623087 560776542 /nfs/dbraw/zinc/77/65/42/560776542.db2.gz QKHRREILBQCNLZ-RDPSFJRHSA-N 0 0 408.498 3.031 10 0 HGAERN Cc1noc(C)c1CCNC(=O)CN1c2ccccc2Sc2ncccc2C1=O ZINC000021163435 568674510 /nfs/dbraw/zinc/67/45/10/568674510.db2.gz XFLHCNMXEIJYGZ-UHFFFAOYSA-N 0 0 408.483 3.157 10 0 HGAERN Cc1ccsc1CCNC(=O)C1CCN(C(=O)c2cc(-c3cccnc3)n[nH]2)CC1 ZINC000096324716 568734178 /nfs/dbraw/zinc/73/41/78/568734178.db2.gz GPNGOYWSAVUBKE-UHFFFAOYSA-N 0 0 423.542 3.053 10 0 HGAERN Cc1cc(N2CC[C@H](C(=O)N3CCN(c4ccccc4F)CC3)C2=O)ccc1Cl ZINC000034696959 568735635 /nfs/dbraw/zinc/73/56/35/568735635.db2.gz BOMQTFCHZXQNKS-QGZVFWFLSA-N 0 0 415.896 3.489 10 0 HGAERN O=C(NC[C@@H]1COc2ccccc2O1)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000006720819 569041406 /nfs/dbraw/zinc/04/14/06/569041406.db2.gz ZMJSGHXVADNCCP-OAQYLSRUSA-N 0 0 416.477 3.172 10 0 HGAERN O=C(NC[C@H]1COc2ccccc2O1)C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000006720820 569041428 /nfs/dbraw/zinc/04/14/28/569041428.db2.gz ZMJSGHXVADNCCP-NRFANRHFSA-N 0 0 416.477 3.172 10 0 HGAERN CCOc1ccc(Cc2cc([C@H]3O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]3O)ccc2Cl)cc1 ZINC000669678897 569070341 /nfs/dbraw/zinc/07/03/41/569070341.db2.gz QKDRXGFQVGOQKS-AFDCHOCNSA-N 0 0 424.946 3.173 10 0 HGAERN CC[C@@H](C(=O)NC1CCCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O ZINC000064888588 569115660 /nfs/dbraw/zinc/11/56/60/569115660.db2.gz MCEDLFIRNKOKJF-FQEVSTJZSA-N 0 0 417.525 3.004 10 0 HGAERN C[C@@H]1CCCN(c2ccc(C(N)=O)cc2NC(=O)CCc2[nH]nc3c2CCCC3)C1 ZINC000055183332 569392613 /nfs/dbraw/zinc/39/26/13/569392613.db2.gz SMWGHEONYBUZQH-OAHLLOKOSA-N 0 0 409.534 3.195 10 0 HGAERN O=C(NCCc1cccs1)[C@@H]1CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1 ZINC000034917248 571313740 /nfs/dbraw/zinc/31/37/40/571313740.db2.gz UOHAYURTPNOAES-CQSZACIVSA-N 0 0 412.433 3.354 10 0 HGAERN CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1C ZINC000036159711 571317340 /nfs/dbraw/zinc/31/73/40/571317340.db2.gz WYNAZYRCPVQNCR-OAHLLOKOSA-N 0 0 413.543 3.044 10 0 HGAERN COc1ccc(CN2C[C@H]3CN(Cc4ccc5ccccc5n4)CCN3C2=O)cc1 ZINC000096297114 291240206 /nfs/dbraw/zinc/24/02/06/291240206.db2.gz KATGITFNAQKIAJ-OAQYLSRUSA-N 0 0 402.498 3.365 10 0 HGAERN CN(C)c1ncc(CN2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)s1 ZINC000011949438 132352523 /nfs/dbraw/zinc/35/25/23/132352523.db2.gz CYZUKGRHDXSPFM-UHFFFAOYSA-N 0 0 420.586 3.477 10 0 HGAERN CC[C@H](C(=O)N1CCN(c2cccc(OC)c2)CC1)N1c2ccccc2CCCC1=O ZINC000033249692 132779084 /nfs/dbraw/zinc/77/90/84/132779084.db2.gz VENXNYCNZYOGLD-JOCHJYFZSA-N 0 0 421.541 3.492 10 0 HGAERN CCNC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C\[C@H](O)CCc1ccccc1 ZINC000043773182 521734456 /nfs/dbraw/zinc/73/44/56/521734456.db2.gz AQOKCDNYWBIDND-FAYWARNUSA-N 0 0 415.574 3.147 10 0 HGAERN Cc1cc(C)c(NC(=O)c2ccc(CN3CC(=O)N4CCC[C@@H]4C3=O)cc2)c(C)c1 ZINC000006847223 524305463 /nfs/dbraw/zinc/30/54/63/524305463.db2.gz YAXVQUHQWYFSTH-HXUWFJFHSA-N 0 0 405.498 3.197 10 0 HGAERN O=C(NCCn1ccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccco1 ZINC000012099142 558325581 /nfs/dbraw/zinc/32/55/81/558325581.db2.gz SRADEWOELQFXBI-UXHICEINSA-N 0 0 414.506 3.167 10 0 HGAERN COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ncccn3)n2)cc1 ZINC000064579715 558333764 /nfs/dbraw/zinc/33/37/64/558333764.db2.gz JEAKFFWUTYFBFJ-UHFFFAOYSA-N 0 0 403.398 3.220 10 0 HGAERN CCC(=O)N1CCc2cc(N3C[C@@H](C(=O)Nc4ccc(F)c(F)c4)CC3=O)ccc21 ZINC000065195407 558654421 /nfs/dbraw/zinc/65/44/21/558654421.db2.gz VUBHDCZQJVZDLK-AWEZNQCLSA-N 0 0 413.424 3.256 10 0 HGAERN COc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(C)cc4)noc3c2=O)cc1 ZINC000033277586 559040955 /nfs/dbraw/zinc/04/09/55/559040955.db2.gz OJKTWIONAPOYRR-UHFFFAOYSA-N 0 0 418.453 3.075 10 0 HGAERN COC(=O)[C@@H]1C[C@@H]2CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2N1 ZINC000725245419 559074791 /nfs/dbraw/zinc/07/47/91/559074791.db2.gz GITRRRZTBJJIRS-SVWBVHECSA-N 0 0 406.482 3.207 10 0 HGAERN COC(=O)c1nn(-c2ccc(F)cc2)c(N)c1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254334 559135512 /nfs/dbraw/zinc/13/55/12/559135512.db2.gz HHKBBMOGVOIQHI-CYBMUJFWSA-N 0 0 418.469 3.495 10 0 HGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCCCCC2)C[C@H]1C ZINC000002459355 560770973 /nfs/dbraw/zinc/77/09/73/560770973.db2.gz WORIQXMBUCXWDB-GFCCVEGCSA-N 0 0 415.353 3.311 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)c2cc(CC(C)C)n[nH]2)CC1 ZINC000583615904 560776330 /nfs/dbraw/zinc/77/63/30/560776330.db2.gz MSRBSIBOVNINJB-QGZVFWFLSA-N 0 0 417.510 3.011 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(Cc2cccc3c2OCO3)CC1 ZINC000583615963 560776409 /nfs/dbraw/zinc/77/64/09/560776409.db2.gz XSWQUQQELHVKBW-QGZVFWFLSA-N 0 0 401.463 3.178 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)Cc2ccccc2OC)CC1 ZINC000583615934 560776433 /nfs/dbraw/zinc/77/64/33/560776433.db2.gz RYLXOIACQJTWLK-GOSISDBHSA-N 0 0 415.490 3.027 10 0 HGAERN CN1OC[C@H](S(=O)(=O)NCc2ccc(F)cc2)[C@H]1c1ccc(F)c(Cl)c1 ZINC000105050336 560860811 /nfs/dbraw/zinc/86/08/11/560860811.db2.gz OJIPZDVACIWITG-DLBZAZTESA-N 0 0 402.850 3.025 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/nfs/dbraw/zinc/75/58/45/568755845.db2.gz VSSQUBXWCWELML-UHFFFAOYSA-N 0 0 405.458 3.195 10 0 HGAERN O=C(Nc1ccc2c(c1)OCCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2 ZINC000006745997 569108303 /nfs/dbraw/zinc/10/83/03/569108303.db2.gz IYPZGNYTCVZTEV-UHFFFAOYSA-N 0 0 401.422 3.261 10 0 HGAERN COCCNC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NCc1ccccc1 ZINC000065259937 569210916 /nfs/dbraw/zinc/21/09/16/569210916.db2.gz PVQCAYXIOKIBMN-QHCPKHFHSA-N 0 0 407.518 3.123 10 0 HGAERN Cc1cc(=O)oc2ccc(OCCCC(=O)NC[C@H]3COc4ccccc4O3)cc12 ZINC000048533963 569358444 /nfs/dbraw/zinc/35/84/44/569358444.db2.gz LCPFCLBJZHJFPH-KRWDZBQOSA-N 0 0 409.438 3.217 10 0 HGAERN CSc1ccc(CCNC(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)cc1 ZINC000009971904 569394798 /nfs/dbraw/zinc/39/47/98/569394798.db2.gz NBKDQMWIAYESGF-UHFFFAOYSA-N 0 0 424.501 3.178 10 0 HGAERN C[C@@H]1CCc2c(C(=O)N3CCC[C@H](c4n[nH]cc4C(=O)N(C)C)C3)csc2C1 ZINC000328606903 569418673 /nfs/dbraw/zinc/41/86/73/569418673.db2.gz TWXPGBPDVRTNHJ-KGLIPLIRSA-N 0 0 400.548 3.318 10 0 HGAERN COCCNC(=O)[C@@H](C)[C@@H]1CCc2c(C)cc(OCc3cccnc3)c(C)c2[C@@H]1O ZINC000003841680 291236811 /nfs/dbraw/zinc/23/68/11/291236811.db2.gz AAZVFGSFBLGURT-ITSWEJNFSA-N 0 0 412.530 3.272 10 0 biogenic HGAERN Cc1cccc(N2CCN(C(=O)CN3CCN(Cc4ccccc4F)C3=O)C[C@H]2C)c1 ZINC000004901418 132292189 /nfs/dbraw/zinc/29/21/89/132292189.db2.gz JYTUSBYIISSVSW-LJQANCHMSA-N 0 0 424.520 3.109 10 0 HGAERN COc1ccc(CCc2nnc(CCC(=O)NCc3nc(C)c(C)s3)o2)cc1 ZINC000012588519 558434996 /nfs/dbraw/zinc/43/49/96/558434996.db2.gz RHQKDKIMHVINRL-UHFFFAOYSA-N 0 0 400.504 3.186 10 0 HGAERN Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NC3CCCC3)C2)c(C)c1C(=O)OC(C)C ZINC000035482233 558792964 /nfs/dbraw/zinc/79/29/64/558792964.db2.gz NSELRRCZSSUWFB-INIZCTEOSA-N 0 0 403.523 3.108 10 0 HGAERN CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Cl)nn3c2=O)cc1OC ZINC000048513247 558845686 /nfs/dbraw/zinc/84/56/86/558845686.db2.gz VJYIOTWMDVYKTL-BOPFTXTBSA-N 0 0 413.886 3.426 10 0 HGAERN COc1cc(C)c2c(I)n[nH]c2c1I ZINC000091301260 558890446 /nfs/dbraw/zinc/89/04/46/558890446.db2.gz IIYRPUXLWFDWKO-UHFFFAOYSA-N 0 0 413.984 3.089 10 0 HGAERN CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c(=O)n(C2CCCC2)c1=O ZINC000004906946 559201984 /nfs/dbraw/zinc/20/19/84/559201984.db2.gz IDLZRNSTZBLJQC-UHFFFAOYSA-N 0 0 405.498 3.327 10 0 HGAERN Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(N(C)C)c2)CC3)n1 ZINC000011909262 559266917 /nfs/dbraw/zinc/26/69/17/559266917.db2.gz OIUVNTCJSHEIKX-NRFANRHFSA-N 0 0 406.530 3.015 10 0 HGAERN COCc1nc2n(n1)CCC[C@H]2NC(=O)[C@@H]1C[C@]12CCOc1ccc(C(C)C)cc12 ZINC000583621429 560776933 /nfs/dbraw/zinc/77/69/33/560776933.db2.gz IXYGBZAHHIELNA-IXFSTUDKSA-N 0 0 410.518 3.239 10 0 HGAERN Cc1c(C(=O)NCCCc2ccncc2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000012031245 560887196 /nfs/dbraw/zinc/88/71/96/560887196.db2.gz CWVNSMSVAURNQA-UHFFFAOYSA-N 0 0 424.508 3.494 10 0 HGAERN Cc1ccc2c(cc3c(=O)n(CC(=O)N[C@H]4CCCc5ccccc54)nc(C)n32)c1 ZINC000006749694 568458432 /nfs/dbraw/zinc/45/84/32/568458432.db2.gz LNAZPTUIHPBQLL-FQEVSTJZSA-N 0 0 400.482 3.460 10 0 HGAERN Cc1oc2ccn(Cc3ccccc3F)c(=O)c2c1C(=O)NCCc1ccncc1 ZINC000096396554 568694297 /nfs/dbraw/zinc/69/42/97/568694297.db2.gz QSRUSYQPRFZXNM-UHFFFAOYSA-N 0 0 405.429 3.458 10 0 HGAERN CN(CC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)Cc1ccncc1 ZINC000012435429 568722568 /nfs/dbraw/zinc/72/25/68/568722568.db2.gz QMDZXUIAUSHKCD-LJQANCHMSA-N 0 0 411.456 3.171 10 0 HGAERN COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCC1)[C@H](c1ccccc1F)N(C)C2=O ZINC000004034713 568879469 /nfs/dbraw/zinc/87/94/69/568879469.db2.gz MSLBNVZLWRGDMW-RTWAWAEBSA-N 0 0 412.461 3.376 10 0 HGAERN C[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000077300561 568923912 /nfs/dbraw/zinc/92/39/12/568923912.db2.gz PEIPDDGCLUETGA-DKAWXBQCSA-N 0 0 420.546 3.166 10 0 in-vitro HGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCC[C@H](C)C2)C[C@H]1C ZINC000004759369 568935723 /nfs/dbraw/zinc/93/57/23/568935723.db2.gz CSRACRZQLIVDOI-NWDGAFQWSA-N 0 0 415.353 3.167 10 0 HGAERN CCNC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@H](O)CCc1ccccc1 ZINC000043898683 569010055 /nfs/dbraw/zinc/01/00/55/569010055.db2.gz AQOKCDNYWBIDND-SLTPWBMZSA-N 0 0 415.574 3.147 10 0 HGAERN O=C(C1CC1)N1CCN(c2nc(C3CC3)nc3c2cnn3-c2ccccc2Cl)CC1 ZINC000035992337 569074696 /nfs/dbraw/zinc/07/46/96/569074696.db2.gz XGNAYBFHVLVGFL-UHFFFAOYSA-N 0 0 422.920 3.405 10 0 HGAERN CCc1nc2c(-c3ccncc3)nsc2c(=O)n1CC(=O)NCCC1=CCCCC1 ZINC000065171078 569189237 /nfs/dbraw/zinc/18/92/37/569189237.db2.gz FMAUHCALJPROQU-UHFFFAOYSA-N 0 0 423.542 3.484 10 0 HGAERN Cc1cn(CC(=O)NCc2ccc(F)cc2)/c(=N/C(=O)c2ccccc2F)s1 ZINC000037428504 569298889 /nfs/dbraw/zinc/29/88/89/569298889.db2.gz LIOOHFWUEBFYBY-GFMRDNFCSA-N 0 0 401.438 3.194 10 0 HGAERN C[C@H](NC(=O)c1snc(C(=O)NCc2ccccc2Cl)c1N)c1cccnc1 ZINC000067246168 571054349 /nfs/dbraw/zinc/05/43/49/571054349.db2.gz WPTLDSREZJOHKE-NSHDSACASA-N 0 0 415.906 3.195 10 0 HGAERN CC1=C(C(=O)OCc2ccccc2)[C@@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1C ZINC000020569031 520827036 /nfs/dbraw/zinc/82/70/36/520827036.db2.gz DJKZAPBOBDOHBB-HSZRJFAPSA-N 0 0 401.422 3.013 10 0 HGAERN Cc1cc(=O)c(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)nn1-c1ccccc1Cl ZINC000032772930 526132132 /nfs/dbraw/zinc/13/21/32/526132132.db2.gz BBSTVUNKRDGXTP-LBPRGKRZSA-N 0 0 424.844 3.166 10 0 HGAERN O=c1nc2n(Cc3ccc(Cl)c(Cl)c3)cccc-2c(=O)n1Cc1cccnc1 ZINC000032641580 527496256 /nfs/dbraw/zinc/49/62/56/527496256.db2.gz HUKCAXGIJICTPC-UHFFFAOYSA-N 0 0 413.264 3.308 10 0 HGAERN O=C(N[C@@H]1CCCCNC1=O)c1cn2c(n1)CC[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000034898704 557480526 /nfs/dbraw/zinc/48/05/26/557480526.db2.gz UBUPQBFAGFUJMI-GDBMZVCRSA-N 0 0 420.435 3.030 10 0 HGAERN CCOC(=O)[C@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)nc1N1CCOCC1 ZINC000019744591 558265186 /nfs/dbraw/zinc/26/51/86/558265186.db2.gz QLMKWYHTOSOCDS-OAQYLSRUSA-N 0 0 423.513 3.143 10 0 HGAERN COCCN(C)C(=O)c1cccc(-n2cc(NC(=O)Cc3cccc(C)c3)cn2)c1 ZINC000012244289 558360971 /nfs/dbraw/zinc/36/09/71/558360971.db2.gz AJOFYDULQJFRQK-UHFFFAOYSA-N 0 0 406.486 3.080 10 0 HGAERN Cc1ccc(NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)cc1 ZINC000065129965 558624433 /nfs/dbraw/zinc/62/44/33/558624433.db2.gz GIUZYGATOIHQOQ-UHFFFAOYSA-N 0 0 405.498 3.361 10 0 HGAERN CN1c2ccccc2[C@H]([NH2+]CCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O ZINC000022066981 558986610 /nfs/dbraw/zinc/98/66/10/558986610.db2.gz BYPYVXCZPZLHBO-IBGZPJMESA-N 0 0 408.907 3.412 10 0 in-vitro HGAERN COC(=O)c1nn(-c2ccccc2)c(N)c1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254300 559135889 /nfs/dbraw/zinc/13/58/89/559135889.db2.gz DAWACMLCPCPDDP-CQSZACIVSA-N 0 0 400.479 3.356 10 0 HGAERN CC(=O)C1C(=O)N(c2ccccc2)C(=O)[C@]1(NC(=O)c1ccccc1)C(F)(F)F ZINC000103583526 559156376 /nfs/dbraw/zinc/15/63/76/559156376.db2.gz RMRKVQWFBAZUNU-QZEGLACASA-N 0 0 404.344 3.123 10 0 HGAERN Cc1ccc(F)cc1S(=O)(=O)N1CCCN(Cc2noc3ccccc32)CC1 ZINC000015828299 569011910 /nfs/dbraw/zinc/01/19/10/569011910.db2.gz XJWOXPZISZRJPE-UHFFFAOYSA-N 0 0 403.479 3.172 10 0 HGAERN Cc1cccc(NC(=O)Cn2c(C)nc3c(c2=O)CCN(Cc2ccccc2)C3)c1 ZINC000035456214 569037929 /nfs/dbraw/zinc/03/79/29/569037929.db2.gz SJJIVISIQVMXLS-UHFFFAOYSA-N 0 0 402.498 3.057 10 0 HGAERN COC(=O)c1c(C)c(C(=O)[C@@H](C)N(Cc2ccco2)C(=O)C2CCC2)c(C)n1C ZINC000036017623 569076781 /nfs/dbraw/zinc/07/67/81/569076781.db2.gz WNKNGUACLWPPNY-OAHLLOKOSA-N 0 0 400.475 3.422 10 0 HGAERN CC(C)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(C)(C)C ZINC000036156697 569101545 /nfs/dbraw/zinc/10/15/45/569101545.db2.gz HLQYVUVZMSPWRB-AWEZNQCLSA-N 0 0 407.580 3.250 10 0 HGAERN CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036204533 569109741 /nfs/dbraw/zinc/10/97/41/569109741.db2.gz NBJNABDLOQVLPK-QGZVFWFLSA-N 0 0 401.532 3.001 10 0 HGAERN CC[C@H](C(=O)NC1CCCCCCC1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O ZINC000064888589 569115673 /nfs/dbraw/zinc/11/56/73/569115673.db2.gz MCEDLFIRNKOKJF-HXUWFJFHSA-N 0 0 417.525 3.004 10 0 HGAERN Cc1cc2[nH]c(C(=O)N3CCC[C@@H](n4ncc(N5CCC5)cc4=O)C3)cc2c(C)c1 ZINC000328602920 569416826 /nfs/dbraw/zinc/41/68/26/569416826.db2.gz DDSIEEMOLGWTRM-QGZVFWFLSA-N 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569159417 /nfs/dbraw/zinc/15/94/17/569159417.db2.gz PULQVNALLGPGQT-UHFFFAOYSA-N 0 0 413.503 3.090 10 0 HGAERN CCc1ccc(C(=O)NC2CCN(c3ccccc3C(=O)NCCOC)CC2)cc1 ZINC000037524092 569303360 /nfs/dbraw/zinc/30/33/60/569303360.db2.gz GFXUGZBNPLEIGO-UHFFFAOYSA-N 0 0 409.530 3.024 10 0 HGAERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N(C)c1ccc(OC)c(Cl)c1 ZINC000328602928 569416765 /nfs/dbraw/zinc/41/67/65/569416765.db2.gz DFAUVZQLCIWMHL-KXBFYZLASA-N 0 0 407.898 3.322 10 0 HGAERN C[C@H]1CCc2c(C(=O)N3CCC[C@@H](c4n[nH]cc4C(=O)N(C)C)C3)csc2C1 ZINC000328606904 569418676 /nfs/dbraw/zinc/41/86/76/569418676.db2.gz TWXPGBPDVRTNHJ-UONOGXRCSA-N 0 0 400.548 3.318 10 0 HGAERN O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328607551 569419176 /nfs/dbraw/zinc/41/91/76/569419176.db2.gz WJCDKZGSLDFGLJ-MRXNPFEDSA-N 0 0 411.893 3.065 10 0 HGAERN Cn1nc(NC(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)c(Cl)c(Cl)c1=O ZINC000408516118 571304605 /nfs/dbraw/zinc/30/46/05/571304605.db2.gz QLNGBDHVNQISDO-VHSXEESVSA-N 0 0 406.191 3.848 10 0 HGAERN Cn1nc(NC(=O)[C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)c(Cl)c(Cl)c1=O ZINC000408516119 571304706 /nfs/dbraw/zinc/30/47/06/571304706.db2.gz QLNGBDHVNQISDO-ZJUUUORDSA-N 0 0 406.191 3.848 10 0 HGAERN O=C(COc1ccccc1)N1CCN([C@@H](C(=O)Nc2ccccc2)C2CCCC2)CC1 ZINC000036311406 571313944 /nfs/dbraw/zinc/31/39/44/571313944.db2.gz MAZIDHMQWXLGSL-XMMPIXPASA-N 0 0 421.541 3.407 10 0 HGAERN O=C(NCc1ccc(F)cc1)C1CCN(c2cc(C(=O)N3CCCCC3)ccn2)CC1 ZINC000033073669 132502024 /nfs/dbraw/zinc/50/20/24/132502024.db2.gz SAGTVLDHRWIHCQ-UHFFFAOYSA-N 0 0 424.520 3.380 10 0 HGAERN COC(=O)c1ccc(C)cc1NC(=O)NCc1ccnc(N2CCSCC2)c1 ZINC000033280315 132783693 /nfs/dbraw/zinc/78/36/93/132783693.db2.gz UHCSZHVCURNCJO-UHFFFAOYSA-N 0 0 400.504 3.052 10 0 HGAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1cc2c(cc1Cl)OCCO2 ZINC000032909170 525663959 /nfs/dbraw/zinc/66/39/59/525663959.db2.gz HVUZWEADZNATNN-UHFFFAOYSA-N 0 0 424.844 3.021 10 0 HGAERN Cc1nc(NC(=O)C2=NCCN2)sc1Cc1ccc(Br)c(Cl)c1 ZINC000036639399 526975285 /nfs/dbraw/zinc/97/52/85/526975285.db2.gz QELLSYGQFGPSGK-UHFFFAOYSA-N 0 0 413.728 3.398 10 0 HGAERN O=c1nc2n(Cc3cc(Cl)ccc3Cl)cccc-2c(=O)n1Cc1cccnc1 ZINC000032641610 527496784 /nfs/dbraw/zinc/49/67/84/527496784.db2.gz PNDMZHBQWJFXIE-UHFFFAOYSA-N 0 0 413.264 3.308 10 0 HGAERN O=C(NCCc1cccs1)[C@H]1CCCN(C(=O)c2cccn2-c2cccnc2)C1 ZINC000064839286 558531234 /nfs/dbraw/zinc/53/12/34/558531234.db2.gz ACQXIZZBTHVDSE-KRWDZBQOSA-N 0 0 408.527 3.145 10 0 HGAERN CCOCC(=O)N1CCC[C@H](COc2ccc(C(=O)N3CCC(C)CC3)cc2)C1 ZINC000065178918 558653632 /nfs/dbraw/zinc/65/36/32/558653632.db2.gz URDPDNDVXWIDAI-IBGZPJMESA-N 0 0 402.535 3.213 10 0 HGAERN CCOc1ccc(CC(=O)N2CCN(c3nc4ccccc4n3C)CC2)cc1OCC ZINC000033106684 558874414 /nfs/dbraw/zinc/87/44/14/558874414.db2.gz PTNPZKZVLAZFFO-UHFFFAOYSA-N 0 0 422.529 3.262 10 0 HGAERN C[C@@H](Cn1cnc2c1ncnc2NC(=O)c1ccccc1)OC(=O)c1ccccc1 ZINC000022051398 558985731 /nfs/dbraw/zinc/98/57/31/558985731.db2.gz MJOYAKOCQHMSQC-HNNXBMFYSA-N 0 0 401.426 3.324 10 0 in-vitro HGAERN 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559226950 /nfs/dbraw/zinc/22/69/50/559226950.db2.gz HATSCKXPGCOREU-OAHLLOKOSA-N 0 0 424.954 3.038 10 0 HGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccc3)c21 ZINC000002459232 560770975 /nfs/dbraw/zinc/77/09/75/560770975.db2.gz PPHXHXCMWHAHHJ-UHFFFAOYSA-N 0 0 423.332 3.227 10 0 HGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC(C)C)c21 ZINC000002459210 560770988 /nfs/dbraw/zinc/77/09/88/560770988.db2.gz VYSSQVWPQGGCGZ-UHFFFAOYSA-N 0 0 403.342 3.073 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)CCc2ccc(C)o2)CC1 ZINC000583615113 560776072 /nfs/dbraw/zinc/77/60/72/560776072.db2.gz APVRPVBOJVQZBS-QGZVFWFLSA-N 0 0 403.479 3.310 10 0 HGAERN COC1(c2nc(C3CC3)no2)CCN(Cc2nc3sc(C)c(C)c3c(N)n2)CC1 ZINC000583615928 560776441 /nfs/dbraw/zinc/77/64/41/560776441.db2.gz QLWFCYSAPZTAOX-UHFFFAOYSA-N 0 0 414.535 3.288 10 0 HGAERN Cc1noc2nc(C(C)C)cc(C(=O)N3CCCC[C@@H]3c3nnc(CN(C)C)o3)c12 ZINC000583622181 560777494 /nfs/dbraw/zinc/77/74/94/560777494.db2.gz VNIZJQZUCNHXRA-MRXNPFEDSA-N 0 0 412.494 3.467 10 0 HGAERN O=C(NC1CCCC1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1 ZINC000021713624 568722319 /nfs/dbraw/zinc/72/23/19/568722319.db2.gz SNQILZGIABWPQG-UHFFFAOYSA-N 0 0 404.518 3.190 10 0 HGAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NC4CCCC4)cc23)cc1 ZINC000021867762 568755895 /nfs/dbraw/zinc/75/58/95/568755895.db2.gz STCFZVGDXNNXEJ-UHFFFAOYSA-N 0 0 403.442 3.331 10 0 HGAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(Cc3ccc(O)c(OC)c3)C2)cc1 ZINC000299770913 568874158 /nfs/dbraw/zinc/87/41/58/568874158.db2.gz NYCFROGNIIXYOO-MOPGFXCFSA-N 0 0 416.543 3.233 10 0 HGAERN COc1ccc(/C=C/C(=O)N2CCN(c3nc(-c4ccccc4)no3)CC2)cc1OC ZINC000015821519 569010715 /nfs/dbraw/zinc/01/07/15/569010715.db2.gz YSOFECNPDNYELE-PKNBQFBNSA-N 0 0 420.469 3.116 10 0 HGAERN CCC[C@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036161416 569102715 /nfs/dbraw/zinc/10/27/15/569102715.db2.gz VEKXNGUVSWSKGB-CABCVRRESA-N 0 0 407.580 3.109 10 0 HGAERN CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036204536 569109694 /nfs/dbraw/zinc/10/96/94/569109694.db2.gz NBJNABDLOQVLPK-KRWDZBQOSA-N 0 0 401.532 3.001 10 0 HGAERN C[C@H](C(=O)NCc1cccc(F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000065061936 569165955 /nfs/dbraw/zinc/16/59/55/569165955.db2.gz CZESCMKOJONNPI-AWEZNQCLSA-N 0 0 410.536 3.240 10 0 HGAERN COc1ccc(-c2ncc(C(=O)N3CCN(C(C)C)CC3)c(-c3ccncc3)n2)cc1 ZINC000065153964 569187767 /nfs/dbraw/zinc/18/77/67/569187767.db2.gz SRERWIXPUAYJLT-UHFFFAOYSA-N 0 0 417.513 3.380 10 0 HGAERN O=C(/C=C/c1cccs1)NCCn1c(=O)n(Cc2ccccc2)c2cccnc21 ZINC000065202850 569195321 /nfs/dbraw/zinc/19/53/21/569195321.db2.gz WAHRPLPUDNEVFT-ZHACJKMWSA-N 0 0 404.495 3.137 10 0 HGAERN COc1ccc2c(c1)N(C)[C@@]1(N)C(=O)N(C3CCCCC3)C[C@@]21Cc1ccccc1 ZINC000032106195 569357847 /nfs/dbraw/zinc/35/78/47/569357847.db2.gz IACQVXUOJNIRGW-DQEYMECFSA-N 0 0 405.542 3.455 10 0 HGAERN CC(C)N(C)c1cnn([C@@H]2CCCN(Cc3cnc4ccc(Cl)cn34)C2)c(=O)c1 ZINC000328606058 569418254 /nfs/dbraw/zinc/41/82/54/569418254.db2.gz QETLNJJCPCPUKH-QGZVFWFLSA-N 0 0 414.941 3.226 10 0 HGAERN C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 ZINC000245297189 571223415 /nfs/dbraw/zinc/22/34/15/571223415.db2.gz PSFVFFOXNVDFLK-NJAFHUGGSA-N 0 0 406.573 3.333 10 0 HGAERN CNC(=O)N1CCC[C@@H](c2cccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c2)C1 ZINC000033264543 571309199 /nfs/dbraw/zinc/30/91/99/571309199.db2.gz LSUBJPJUNCKLLW-JOCHJYFZSA-N 0 0 420.557 3.476 10 0 HGAERN CCN1CCN(c2c(C(=O)c3ccccc3)cnc3cc4c(cc32)OCCO4)CC1 ZINC000006820089 132318031 /nfs/dbraw/zinc/31/80/31/132318031.db2.gz RJVWMRUHWPYIKJ-UHFFFAOYSA-N 0 0 403.482 3.379 10 0 HGAERN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000040450287 521156273 /nfs/dbraw/zinc/15/62/73/521156273.db2.gz PUAZTPRKAYMMEP-UHFFFAOYSA-N 0 0 415.353 3.169 10 0 HGAERN Cc1cccc(N2CCN(C(=O)C3(S(=O)(=O)c4ccccc4)CCCC3)CC2)c1 ZINC000032882242 524542787 /nfs/dbraw/zinc/54/27/87/524542787.db2.gz XPSUZTYANJWVEL-UHFFFAOYSA-N 0 0 412.555 3.430 10 0 HGAERN CC(C)c1nnc2c3ccccc3nc(N3CCN(C(=O)Cc4ccccc4)CC3)n21 ZINC000034706616 535010505 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568653609 /nfs/dbraw/zinc/65/36/09/568653609.db2.gz ODSVXRSHXWHNNL-UHFFFAOYSA-N 0 0 421.320 3.421 10 0 HGAERN Cc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C3=O)CC2)cc1 ZINC000021020231 568658293 /nfs/dbraw/zinc/65/82/93/568658293.db2.gz XZYHLCRUJXJMQF-UHFFFAOYSA-N 0 0 413.543 3.086 10 0 HGAERN CCN(CCN(C)C)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 ZINC000021166898 568674798 /nfs/dbraw/zinc/67/47/98/568674798.db2.gz NOLOPNHOMPZDSL-UHFFFAOYSA-N 0 0 412.964 3.380 10 0 HGAERN CCC(=O)NCc1csc(C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)n1 ZINC000096372567 568739901 /nfs/dbraw/zinc/73/99/01/568739901.db2.gz JXIJWSATNNQCRR-UHFFFAOYSA-N 0 0 400.548 3.255 10 0 HGAERN CC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1ccc2c(c1)OCO2 ZINC000004197892 568951325 /nfs/dbraw/zinc/95/13/25/568951325.db2.gz GXEWMNNRCHENGU-CQSZACIVSA-N 0 0 405.472 3.195 10 0 HGAERN C[NH+]1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380518 569039996 /nfs/dbraw/zinc/03/99/96/569039996.db2.gz MSGWEYIJNVADMC-OAQYLSRUSA-N 0 0 422.481 3.143 10 0 HGAERN CS(=O)(=O)Oc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2Cl)cc1 ZINC000035776741 569059196 /nfs/dbraw/zinc/05/91/96/569059196.db2.gz MUUONVJKFKXUDJ-KRWDZBQOSA-N 0 0 423.918 3.500 10 0 HGAERN COC(=O)c1ccc(Nc2c(C(=O)N3CCOCC3)cnc3ccc(F)cc32)cc1 ZINC000064471901 569063496 /nfs/dbraw/zinc/06/34/96/569063496.db2.gz GJIIPXPFFVUVRK-UHFFFAOYSA-N 0 0 409.417 3.377 10 0 HGAERN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C2CC2)C(=O)[C@@H](C)O3)cc1F ZINC000035886922 569064704 /nfs/dbraw/zinc/06/47/04/569064704.db2.gz VMFSLKHSOQWZFY-CYBMUJFWSA-N 0 0 404.463 3.207 10 0 HGAERN O=C(NCc1ccc2c(c1)OCO2)c1csc(COc2ccc3c(c2)OCO3)n1 ZINC000036084211 569087518 /nfs/dbraw/zinc/08/75/18/569087518.db2.gz WNXIWJLGSSBMLO-UHFFFAOYSA-N 0 0 412.423 3.110 10 0 HGAERN CC(C)NC(=O)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C[C@H]1CCCO1 ZINC000006712344 569097295 /nfs/dbraw/zinc/09/72/95/569097295.db2.gz JQBCMGHZNIUIGE-LJQANCHMSA-N 0 0 402.539 3.200 10 0 HGAERN CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)(C)C ZINC000036205073 569109510 /nfs/dbraw/zinc/10/95/10/569109510.db2.gz OIBXPATXVVCTCZ-KBPBESRZSA-N 0 0 407.580 3.107 10 0 HGAERN O=S(=O)(C1CC1)N1CCC[C@]2(C1)Nc1ccccc1NC2=NCc1ccccc1 ZINC000065259940 569210834 /nfs/dbraw/zinc/21/08/34/569210834.db2.gz MFIQCORCFYFUER-JOCHJYFZSA-N 0 0 410.543 3.259 10 0 HGAERN Cn1cc([C@H]2[C@H](CNC(=O)c3ccc(-n4cccc4)cc3)CC(=O)N2C(C)(C)C)cn1 ZINC000328606168 569418391 /nfs/dbraw/zinc/41/83/91/569418391.db2.gz QQJDQKYSPXWLMN-PGRDOPGGSA-N 0 0 419.529 3.329 10 0 HGAERN Cc1nc2ccccc2nc1CN1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000019790729 569429795 /nfs/dbraw/zinc/42/97/95/569429795.db2.gz DJVAZMGIFWWAGT-SFHVURJKSA-N 0 0 412.484 3.285 10 0 HGAERN O=C(c1ccccc1OCC1CCN(C(=O)C2CCCCC2)CC1)N1CCOCC1 ZINC000033310383 571309415 /nfs/dbraw/zinc/30/94/15/571309415.db2.gz ZJTQYGQPFQCKFE-UHFFFAOYSA-N 0 0 414.546 3.357 10 0 HGAERN CCCc1nc2c(c(C)nn2-c2ccccc2)c(N2CCN(C(=O)C(C)C)CC2)n1 ZINC000035908554 571313681 /nfs/dbraw/zinc/31/36/81/571313681.db2.gz DBWVENRAFGOLHI-UHFFFAOYSA-N 0 0 406.534 3.381 10 0 HGAERN O=C(NC[C@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1ccc(F)cc1 ZINC000096269251 291243028 /nfs/dbraw/zinc/24/30/28/291243028.db2.gz PAMWDUJGAKXLIA-SFHVURJKSA-N 0 0 423.444 3.179 10 0 HGAERN Cc1c(CC(=O)NCc2ccncn2)c2c(n1Cc1ccccc1F)CCCC2=O ZINC000012570456 525693270 /nfs/dbraw/zinc/69/32/70/525693270.db2.gz DHRDAJDPWWUONI-UHFFFAOYSA-N 0 0 406.461 3.152 10 0 HGAERN COc1ccccc1-n1c2ncn([C@H](C)c3ccccc3)c2c(=O)n(C2CC2)c1=O ZINC000034694084 557377638 /nfs/dbraw/zinc/37/76/38/557377638.db2.gz DHCQQKMBQBLSPD-OAHLLOKOSA-N 0 0 402.454 3.302 10 0 HGAERN CC(=O)C1C(=O)N(c2ccccc2)C(=O)[C@]1(NC(=O)c1ccccc1C)C(F)(F)F ZINC000020418400 558361382 /nfs/dbraw/zinc/36/13/82/558361382.db2.gz CRTUIPOEUGCERZ-YFIXDKARSA-N 0 0 418.371 3.431 10 0 HGAERN O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccccc1C(F)(F)F ZINC000065212049 558655556 /nfs/dbraw/zinc/65/55/56/558655556.db2.gz SZAXIPWGVJTFHV-UHFFFAOYSA-N 0 0 418.419 3.208 10 0 HGAERN Cc1c(C(=O)NCc2ccc(C[NH+]3CCCCCC3)o2)sc2[nH]cnc(=O)c12 ZINC000033073406 558867377 /nfs/dbraw/zinc/86/73/77/558867377.db2.gz NBQQLMCYZYZRIO-UHFFFAOYSA-N 0 0 400.504 3.192 10 0 HGAERN COC(=O)[C@]12C[C@@H](NC(=O)OC(C)(C)C)C[C@H]1CN(C(=O)OCc1ccccc1)C2 ZINC000396186887 558979795 /nfs/dbraw/zinc/97/97/95/558979795.db2.gz YXGABNWSJZNIEA-HOIFWPIMSA-N 0 0 418.490 3.102 10 0 HGAERN CCOc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)cc3C)C2)cc1OC ZINC000085620516 559057047 /nfs/dbraw/zinc/05/70/47/559057047.db2.gz GAPMVFRVVURXAD-GOSISDBHSA-N 0 0 413.518 3.207 10 0 HGAERN O=C1COCCN1c1c(Br)cc(Br)cc1Br ZINC000725244634 559073579 /nfs/dbraw/zinc/07/35/79/559073579.db2.gz QFMVWLKWYATQTL-UHFFFAOYSA-N 0 0 413.891 3.337 10 0 HGAERN COc1cccc(OC)c1C(=O)N1[C@@H](C(=O)NCC(C)C)CO[C@]12CCC[C@@H](C)C2 ZINC000169793855 560766355 /nfs/dbraw/zinc/76/63/55/560766355.db2.gz WRKXMLXHHWDTHG-QZMQVMSPSA-N 0 0 418.534 3.223 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(Cc2nc(-c3ccoc3)no2)CC1 ZINC000583615836 560776323 /nfs/dbraw/zinc/77/63/23/560776323.db2.gz AVGMMRGJAGGWDT-OAHLLOKOSA-N 0 0 415.450 3.092 10 0 HGAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CC(C)C)c1 ZINC000006803157 568459803 /nfs/dbraw/zinc/45/98/03/568459803.db2.gz HRKLPAWHOKWYJH-UHFFFAOYSA-N 0 0 419.485 3.280 10 0 HGAERN COc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)C[S@](=O)C3)c(OC)c1 ZINC000003660407 568735740 /nfs/dbraw/zinc/73/57/40/568735740.db2.gz OWNDKGARCPWMBT-LJAQVGFWSA-N 0 0 411.483 3.213 10 0 HGAERN Cc1sc2cc(C(=O)N3CCN(c4ccccc4)CC3)[nH]c2c1CN1CCOCC1 ZINC000096363768 568739432 /nfs/dbraw/zinc/73/94/32/568739432.db2.gz XMPUFKPLMCCZTJ-UHFFFAOYSA-N 0 0 424.570 3.332 10 0 HGAERN Cc1c2cc(S(=O)(=O)N3CCCCCC3)ccc2oc1C(=O)NC[C@H]1CCCO1 ZINC000002459724 568771847 /nfs/dbraw/zinc/77/18/47/568771847.db2.gz KOLVHKYILIVARH-MRXNPFEDSA-N 0 0 420.531 3.215 10 0 HGAERN COC(=O)CC1=CC(=O)N(CC(=O)Nc2ccc(F)cc2Cl)c2ccccc2N1 ZINC000064661141 569077907 /nfs/dbraw/zinc/07/79/07/569077907.db2.gz QBDNJJRLZVRQSM-UHFFFAOYSA-N 0 0 417.824 3.323 10 0 HGAERN CC(C)NC(=O)N(Cc1cc(NC(=O)C2CC2)ccc1N(C)C)C[C@@H]1CCCO1 ZINC000006712340 569097345 /nfs/dbraw/zinc/09/73/45/569097345.db2.gz JQBCMGHZNIUIGE-IBGZPJMESA-N 0 0 402.539 3.200 10 0 HGAERN CN1OC[C@H](S(=O)(=O)NCc2ccc(F)cc2)[C@@H]1c1ccc(F)c(Cl)c1 ZINC000169682029 569133914 /nfs/dbraw/zinc/13/39/14/569133914.db2.gz OJIPZDVACIWITG-IRXDYDNUSA-N 0 0 402.850 3.025 10 0 HGAERN Cc1cccc(CCNC(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)c1 ZINC000006802371 569129857 /nfs/dbraw/zinc/12/98/57/569129857.db2.gz PXLBGGWAYIJRIZ-UHFFFAOYSA-N 0 0 412.493 3.050 10 0 HGAERN CCCNC(=O)[C@H]1CCCCN1C(=O)c1csc(Nc2ccc(OC)cc2)n1 ZINC000037426472 569298612 /nfs/dbraw/zinc/29/86/12/569298612.db2.gz PDLSULILEOHDOV-QGZVFWFLSA-N 0 0 402.520 3.416 10 0 HGAERN O=C(Nc1ccc2c(c1)CCC(=O)N2)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 ZINC000328604406 569417376 /nfs/dbraw/zinc/41/73/76/569417376.db2.gz JOIUVWGTDAYLRX-SIKLNZKXSA-N 0 0 402.454 3.473 10 0 HGAERN CCCc1nc2c(cnn2-c2ccccc2)c(N2CCN(Cc3ccccn3)CC2)n1 ZINC000035925660 571313745 /nfs/dbraw/zinc/31/37/45/571313745.db2.gz RGBOCRLKWNDEKT-UHFFFAOYSA-N 0 0 413.529 3.485 10 0 HGAERN O=C(N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1)c1cccs1 ZINC000003840290 291243612 /nfs/dbraw/zinc/24/36/12/291243612.db2.gz PMUBCVZCECMXRJ-HZMBPMFUSA-N 0 0 407.854 3.270 10 0 HGAERN CCc1cccc2c(C=C3NC(=S)N(CC)C3=O)cn(CC(=O)N3CCCC3)c21 ZINC000033685832 521784894 /nfs/dbraw/zinc/78/48/94/521784894.db2.gz IWXFEKAOPQLKGQ-LDADJPATSA-N 0 0 410.543 3.315 10 0 HGAERN CC(=O)N1CCOc2cc(S(=O)(=O)Nc3cc(F)ccc3F)c(Cl)cc21 ZINC000006893123 534802551 /nfs/dbraw/zinc/80/25/51/534802551.db2.gz XEQUCBBRKNGSLJ-UHFFFAOYSA-N 0 0 402.806 3.164 10 0 HGAERN O=C(N[C@H]1CCCCNC1=O)c1cn2c(n1)CC[C@@H](c1cccc(C(F)(F)F)c1)C2 ZINC000034898706 557480780 /nfs/dbraw/zinc/48/07/80/557480780.db2.gz UBUPQBFAGFUJMI-ZBFHGGJFSA-N 0 0 420.435 3.030 10 0 HGAERN CC(C)(C)N(CCO)C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000005555259 557661831 /nfs/dbraw/zinc/66/18/31/557661831.db2.gz OGKHNHFUFFQPDC-UVTDQMKNSA-N 0 0 412.964 3.161 10 0 HGAERN CC(C)CNC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000012332594 558385753 /nfs/dbraw/zinc/38/57/53/558385753.db2.gz WQXLNJNKOGVPPK-UHFFFAOYSA-N 0 0 405.458 3.321 10 0 HGAERN O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1cnc(CN2CCCC2)s1 ZINC000012710035 558451936 /nfs/dbraw/zinc/45/19/36/558451936.db2.gz YWYVKFAIFJPPHX-QGZVFWFLSA-N 0 0 402.539 3.272 10 0 HGAERN Cc1ccc(-c2coc(-c3cccc(N(S(C)(=O)=O)S(C)(=O)=O)c3)n2)cc1 ZINC000015869252 558759962 /nfs/dbraw/zinc/75/99/62/558759962.db2.gz GQBILQSHWUIXJZ-UHFFFAOYSA-N 0 0 406.485 3.043 10 0 HGAERN CCOc1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3[nH]c(C)cc3C)C2)cc1OC ZINC000085620519 559057080 /nfs/dbraw/zinc/05/70/80/559057080.db2.gz GAPMVFRVVURXAD-SFHVURJKSA-N 0 0 413.518 3.207 10 0 HGAERN COCCN1C(=O)C[C@@H](CNC(=O)c2cccc(Cl)c2)[C@@H]1c1cnn(C(C)C)c1 ZINC000583623201 560776509 /nfs/dbraw/zinc/77/65/09/560776509.db2.gz XBUQWVVOIOICPN-OXJNMPFZSA-N 0 0 418.925 3.083 10 0 HGAERN Cc1ccc(NC(=O)CN2CCCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1 ZINC000021531361 568711114 /nfs/dbraw/zinc/71/11/14/568711114.db2.gz JCTLRGXWWCZXJX-UHFFFAOYSA-N 0 0 407.923 3.040 10 0 HGAERN CC[C@H](C(=O)NCC(C)C)n1c2ccc(C)cc2c(=O)n(Cc2ccccc2)c1=O ZINC000096318306 568727270 /nfs/dbraw/zinc/72/72/70/568727270.db2.gz RHXRICGVXOWORC-HXUWFJFHSA-N 0 0 407.514 3.243 10 0 HGAERN CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cc(OC)c(OC)c(OC)c1 ZINC000002926285 568817556 /nfs/dbraw/zinc/81/75/56/568817556.db2.gz ASFMLXHGTWVPRW-UHFFFAOYSA-N 0 0 413.474 3.208 10 0 HGAERN O=C(Cc1ccc(F)cc1)N(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C1CC1 ZINC000035767013 569058096 /nfs/dbraw/zinc/05/80/96/569058096.db2.gz INCSOTSRMUFXNZ-NRFANRHFSA-N 0 0 414.477 3.160 10 0 HGAERN CC(C)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(C)(C)C ZINC000036156699 569101524 /nfs/dbraw/zinc/10/15/24/569101524.db2.gz HLQYVUVZMSPWRB-CQSZACIVSA-N 0 0 407.580 3.250 10 0 HGAERN COCCN(Cc1ccc(OS(=O)(=O)C(C)C)cc1)C(=O)c1cccc(F)c1 ZINC000006765776 569114725 /nfs/dbraw/zinc/11/47/25/569114725.db2.gz GEHNMBREAPLKQY-UHFFFAOYSA-N 0 0 409.479 3.232 10 0 HGAERN O=S(=O)(C1CC1)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NCc1ccccc1 ZINC000065259941 569210900 /nfs/dbraw/zinc/21/09/00/569210900.db2.gz MFIQCORCFYFUER-QFIPXVFZSA-N 0 0 410.543 3.259 10 0 HGAERN O=C(N[C@@]1(Cc2ccc(Br)cc2)N=C2C=CC=CN2C1=O)c1ccccc1 ZINC000008931952 569268199 /nfs/dbraw/zinc/26/81/99/569268199.db2.gz SZEAEEHQHNBGBS-OAQYLSRUSA-N 0 0 422.282 3.442 10 0 HGAERN Cc1cccc([C@@H]2c3cccn3CCN2C(=O)CCC(=O)NCc2ccncc2)c1 ZINC000037425981 569298532 /nfs/dbraw/zinc/29/85/32/569298532.db2.gz XKLZEPNMICHAHZ-XMMPIXPASA-N 0 0 402.498 3.220 10 0 HGAERN CC(C)c1ccc(C(=O)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)s1 ZINC000328607118 569418699 /nfs/dbraw/zinc/41/86/99/569418699.db2.gz UOSTVDYKVLSPHD-OAHLLOKOSA-N 0 0 416.547 3.087 10 0 HGAERN Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3Cl)CC2)cc1 ZINC000002388140 132253875 /nfs/dbraw/zinc/25/38/75/132253875.db2.gz JYQBOZBTEBXTEP-UHFFFAOYSA-N 0 0 402.907 3.103 10 0 HGAERN COc1cc(/C=C\C(=O)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC ZINC000006395779 132310807 /nfs/dbraw/zinc/31/08/07/132310807.db2.gz HLCDAFODXKFJNX-WTKPLQERSA-N 0 0 400.450 3.214 10 0 HGAERN CC(=O)c1cc2c(cc1NC(=O)CCCN1C(=O)COc3ccc(C)cc31)OCO2 ZINC000006751283 132314914 /nfs/dbraw/zinc/31/49/14/132314914.db2.gz AZDJBIQYFFPOPK-UHFFFAOYSA-N 0 0 410.426 3.071 10 0 HGAERN O=C(Cc1cccs1)N1CCc2nc(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000034676998 132794685 /nfs/dbraw/zinc/79/46/85/132794685.db2.gz OAFAZFPZDBMLOW-UHFFFAOYSA-N 0 0 411.575 3.256 10 0 HGAERN CC(=O)N1CCOc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)c(C)cc21 ZINC000006893118 534801741 /nfs/dbraw/zinc/80/17/41/534801741.db2.gz GFXXVAMYDPPLBM-GOSISDBHSA-N 0 0 400.500 3.096 10 0 HGAERN O=C(NOCC(F)(F)F)c1cccc(I)c1Br ZINC000042750498 526844915 /nfs/dbraw/zinc/84/49/15/526844915.db2.gz AHSBLPJVHOXXJO-UHFFFAOYSA-N 0 0 423.954 3.277 10 0 HGAERN O=C(N[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)c1cccc2nccnc21 ZINC000020167499 526893737 /nfs/dbraw/zinc/89/37/37/526893737.db2.gz YXUFEKSBLGNYNU-CQSZACIVSA-N 0 0 401.392 3.442 10 0 HGAERN COc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N(C)C[C@@H]4CCCCO4)C3)nc2c1 ZINC000012199590 536963912 /nfs/dbraw/zinc/96/39/12/536963912.db2.gz DHSIAFUICUPLEW-MJGOQNOKSA-N 0 0 412.534 3.191 10 0 HGAERN COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)N(C(C)=O)C[C@H](C)S2 ZINC000006893057 537049097 /nfs/dbraw/zinc/04/90/97/537049097.db2.gz NGLMLAGRDQSYGR-ZDUSSCGKSA-N 0 0 406.529 3.021 10 0 HGAERN CCc1c(C)c(C(=O)NCCN2CCOCC2)n(Cc2ccc(F)cc2F)c1C ZINC000034852354 557469149 /nfs/dbraw/zinc/46/91/49/557469149.db2.gz ICSMVGHVLNCPHG-UHFFFAOYSA-N 0 0 405.489 3.056 10 0 HGAERN Cc1ccc(S(=O)(=O)/C(=C\C=C\S(=O)(=O)c2ccccc2)C(C)(C)O)cc1 ZINC000004508903 558622898 /nfs/dbraw/zinc/62/28/98/558622898.db2.gz GCRFVCYROFTBHB-QRWWGQLESA-N 0 0 406.525 3.411 10 0 HGAERN Cc1ccnc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1 ZINC000065001499 558968648 /nfs/dbraw/zinc/96/86/48/558968648.db2.gz QXRYDFYOGSYVSX-UHFFFAOYSA-N 0 0 413.953 3.312 10 0 HGAERN COC(=O)[C@]12C[C@H](NC(=O)OC(C)(C)C)C[C@H]1CN(C(=O)OCc1ccccc1)C2 ZINC000216597496 558979006 /nfs/dbraw/zinc/97/90/06/558979006.db2.gz YXGABNWSJZNIEA-JKSBSHDWSA-N 0 0 418.490 3.102 10 0 HGAERN O=C(N[C@@H]1[C@@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@H]1O)c1cc2ccccc2s1 ZINC000072321824 560077458 /nfs/dbraw/zinc/07/74/58/560077458.db2.gz JTWNUFKLKDFDKX-XHSVMWQWSA-N 0 0 422.428 3.323 10 0 biogenic HGAERN O=C(c1cnc2ccccn2c1=O)N1CCCC[C@H]1c1nnc(-c2ccccc2F)o1 ZINC000583622196 560777499 /nfs/dbraw/zinc/77/74/99/560777499.db2.gz WWAATMHPJLPBQM-KRWDZBQOSA-N 0 0 419.416 3.251 10 0 HGAERN Cc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4cccnc4)cc23)cc1 ZINC000021867214 568755851 /nfs/dbraw/zinc/75/58/51/568755851.db2.gz CDINYLZEUFEKCK-UHFFFAOYSA-N 0 0 410.437 3.284 10 0 HGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCC[C@@H](C)C2)C[C@H]1C ZINC000004759365 568935719 /nfs/dbraw/zinc/93/57/19/568935719.db2.gz CSRACRZQLIVDOI-VXGBXAGGSA-N 0 0 415.353 3.167 10 0 HGAERN COc1ccc(C)cc1CN1CCNC(=O)[C@H]1c1c(C)nn(-c2ccccc2)c1C ZINC000012759029 568943638 /nfs/dbraw/zinc/94/36/38/568943638.db2.gz CVRKVNQVTYYGPL-HSZRJFAPSA-N 0 0 404.514 3.479 10 0 HGAERN CC(C)CNC(=O)N1CCN(Cc2nc3cccnc3n2-c2ccc(F)cc2)CC1 ZINC000035527397 569043905 /nfs/dbraw/zinc/04/39/05/569043905.db2.gz KQROUWHZIPAQHH-UHFFFAOYSA-N 0 0 410.497 3.043 10 0 HGAERN COc1cccc(CNC(=O)C2(C)CCN(C(=O)NCCc3ccccc3)CC2)c1 ZINC000035530618 569044327 /nfs/dbraw/zinc/04/43/27/569044327.db2.gz NGJFQSYODQZUOT-UHFFFAOYSA-N 0 0 409.530 3.366 10 0 HGAERN O=C(NCc1cccnc1)[C@H]1COC2(CCCCC2)N1C(=O)c1ccc(F)cc1F ZINC000006712549 569097448 /nfs/dbraw/zinc/09/74/48/569097448.db2.gz DWWWLVMYQQRYCM-LJQANCHMSA-N 0 0 415.440 3.178 10 0 HGAERN CSc1cccc(NC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000064963942 569137010 /nfs/dbraw/zinc/13/70/10/569137010.db2.gz FHAYXKCAPQKINO-SFHVURJKSA-N 0 0 418.540 3.344 10 0 HGAERN COCCCNC(=O)CCCN1c2cc(Cl)ccc2Oc2ncccc2C1=O ZINC000006878160 569164928 /nfs/dbraw/zinc/16/49/28/569164928.db2.gz OXZASJKJULXITI-UHFFFAOYSA-N 0 0 403.866 3.420 10 0 HGAERN O=C(N[C@]1(Cc2ccc(Br)cc2)N=C2C=CC=CN2C1=O)c1ccccc1 ZINC000008931954 569268205 /nfs/dbraw/zinc/26/82/05/569268205.db2.gz SZEAEEHQHNBGBS-NRFANRHFSA-N 0 0 422.282 3.442 10 0 HGAERN CCCNC(=O)[C@@H]1CCCCN1C(=O)c1csc(Nc2ccc(OC)cc2)n1 ZINC000037426471 569298558 /nfs/dbraw/zinc/29/85/58/569298558.db2.gz PDLSULILEOHDOV-KRWDZBQOSA-N 0 0 402.520 3.416 10 0 HGAERN Cc1cc2[nH]c(C(=O)N3CCC[C@H](n4ncc(N5CCC5)cc4=O)C3)cc2c(C)c1 ZINC000328602919 569416754 /nfs/dbraw/zinc/41/67/54/569416754.db2.gz DDSIEEMOLGWTRM-KRWDZBQOSA-N 0 0 405.502 3.029 10 0 HGAERN CC(C)N(C)c1cnn([C@@H]2CCCN(Cc3nccn3-c3ccccc3)C2)c(=O)c1 ZINC000328602871 569416777 /nfs/dbraw/zinc/41/67/77/569416777.db2.gz CZWBRPGMDARXPF-HXUWFJFHSA-N 0 0 406.534 3.111 10 0 HGAERN O=C(c1n[nH]c2c1CCC2)N1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1 ZINC000328605854 569418266 /nfs/dbraw/zinc/41/82/66/569418266.db2.gz PMZZRHXTGNAILF-WAIKUNEKSA-N 0 0 403.486 3.066 10 0 HGAERN C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1 ZINC000245297191 571223396 /nfs/dbraw/zinc/22/33/96/571223396.db2.gz PSFVFFOXNVDFLK-NXHRZFHOSA-N 0 0 406.573 3.333 10 0 HGAERN CCCc1nc2[nH]cnn2c(=O)c1NC(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000033266139 571309201 /nfs/dbraw/zinc/30/92/01/571309201.db2.gz QQMHPRKLLBYWEQ-UHFFFAOYSA-N 0 0 406.830 3.097 10 0 HGAERN CNC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCN(c4ccc(C)cc4)CC3)c2)C1 ZINC000033264544 571309224 /nfs/dbraw/zinc/30/92/24/571309224.db2.gz LSUBJPJUNCKLLW-QFIPXVFZSA-N 0 0 420.557 3.476 10 0 HGAERN COc1ccc(N2C(=O)CN(C(=O)c3ccc4nccnc4c3)CC23CCCC3)cc1 ZINC000014988546 132460822 /nfs/dbraw/zinc/46/08/22/132460822.db2.gz ASAFDJOTTCBLSF-UHFFFAOYSA-N 0 0 416.481 3.440 10 0 HGAERN CCS(=O)(=O)Nc1ccc(N2CCC(CC[NH+]3CCCCC3)CC2)c(C(=O)[O-])c1 ZINC000033253708 132780032 /nfs/dbraw/zinc/78/00/32/132780032.db2.gz IXBWIXDZDYLOLW-UHFFFAOYSA-N 0 0 423.579 3.239 10 0 HGAERN COC(=O)[C@@H]1C[C@@H]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2N1 ZINC000725245410 559074640 /nfs/dbraw/zinc/07/46/40/559074640.db2.gz GITRRRZTBJJIRS-AMAIZTLDSA-N 0 0 406.482 3.207 10 0 HGAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000725254671 559142578 /nfs/dbraw/zinc/14/25/78/559142578.db2.gz OVGQUFVXAOLSAN-AWEZNQCLSA-N 0 0 400.479 3.274 10 0 HGAERN Cc1noc(/C=C/N2CCOCC2)c1S(=O)(=O)N(C)c1c(C)cc(C)cc1C ZINC000049539921 568451076 /nfs/dbraw/zinc/45/10/76/568451076.db2.gz VNGHRVZSVKLJDI-VOTSOKGWSA-N 0 0 405.520 3.036 10 0 HGAERN Clc1ccc2c(I)nc(I)n2c1 ZINC000238855484 568726860 /nfs/dbraw/zinc/72/68/60/568726860.db2.gz SARMQRQUPSHSMV-UHFFFAOYSA-N 0 0 404.376 3.197 10 0 HGAERN CCOCCn1cnc2sc(C(=O)Nc3cc(C)ccc3OC)c(C)c2c1=O ZINC000002923326 568817206 /nfs/dbraw/zinc/81/72/06/568817206.db2.gz YSZSHLMPRIHUPP-UHFFFAOYSA-N 0 0 401.488 3.372 10 0 HGAERN Cc1ccc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)s1 ZINC000299781696 568874999 /nfs/dbraw/zinc/87/49/99/568874999.db2.gz URBKNKSIAJCTHD-SJORKVTESA-N 0 0 412.511 3.439 10 0 HGAERN CC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COC(C)(C)C ZINC000036158809 569102334 /nfs/dbraw/zinc/10/23/34/569102334.db2.gz LGGTVMKOQMOIGS-CQSZACIVSA-N 0 0 407.580 3.107 10 0 HGAERN Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NC(=O)c2ccccc2)cc1Cl ZINC000065266702 569213213 /nfs/dbraw/zinc/21/32/13/569213213.db2.gz FWBJLJPCNZUWFM-BXWFABGCSA-N 0 0 404.919 3.230 10 0 HGAERN COCCN(CCC(=O)N1CCCC1)C(=O)c1csc(Nc2ccc(F)cc2)n1 ZINC000037426045 569298560 /nfs/dbraw/zinc/29/85/60/569298560.db2.gz IACJJHAOOLJFJD-UHFFFAOYSA-N 0 0 420.510 3.127 10 0 HGAERN CC(=O)[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 ZINC000077301618 569391444 /nfs/dbraw/zinc/39/14/44/569391444.db2.gz NXZRZXCVBJAQDF-XMPQSPDMSA-N 0 0 418.530 3.375 10 0 in-vitro HGAERN Cc1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(F)c(Cl)c4)c3)c2)n1 ZINC000071768370 571299819 /nfs/dbraw/zinc/29/98/19/571299819.db2.gz CAXGDNSGVPCRNY-UHFFFAOYSA-N 0 0 412.812 3.348 10 0 HGAERN COCCN(Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@@H](O)c1ccccc1 ZINC000036156560 571317328 /nfs/dbraw/zinc/31/73/28/571317328.db2.gz YAVUIXZXBXZWGJ-QGZVFWFLSA-N 0 0 413.543 3.045 10 0 HGAERN Cn1cc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCCc2ccccc21 ZINC000006819180 132318016 /nfs/dbraw/zinc/31/80/16/132318016.db2.gz AEIMNJFVVVBOFF-UHFFFAOYSA-N 0 0 421.522 3.370 10 0 HGAERN CC(=O)C1C(=O)N(c2ccccc2)C(=O)[C@@]1(NC(=O)c1ccccc1C)C(F)(F)F ZINC000020418399 518476327 /nfs/dbraw/zinc/47/63/27/518476327.db2.gz CRTUIPOEUGCERZ-MQMQVCBVSA-N 0 0 418.371 3.431 10 0 HGAERN CCC(=O)c1cc(I)c(N)c(I)c1 ZINC000044601796 521239202 /nfs/dbraw/zinc/23/92/02/521239202.db2.gz BJNNPNDXCRJAJZ-UHFFFAOYSA-N 0 0 400.985 3.071 10 0 HGAERN CO[C@@]1(C)NC(=S)N[C@@H](c2ccc(OC(F)F)cc2)[C@@H]1C(=O)Nc1ccccc1 ZINC000020551639 523814625 /nfs/dbraw/zinc/81/46/25/523814625.db2.gz PQZNVBQHTQSSSF-GQIGUUNPSA-N 0 0 421.469 3.424 10 0 HGAERN O=C(Nc1cc(-n2cnnn2)ccc1N1CCCC1)c1ccc(Br)cc1 ZINC000045961211 527101472 /nfs/dbraw/zinc/10/14/72/527101472.db2.gz JQEXMDWUSZAQCX-UHFFFAOYSA-N 0 0 413.279 3.277 10 0 HGAERN O=C(Cc1cc(Br)cs1)N[C@@H](Cc1ccccc1)C(=O)N1CCC1 ZINC000042750472 527207340 /nfs/dbraw/zinc/20/73/40/527207340.db2.gz LVCUIUNVFFONDF-INIZCTEOSA-N 0 0 407.333 3.013 10 0 HGAERN COC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1C(=O)c1ccc(F)cc1 ZINC000001100668 557178863 /nfs/dbraw/zinc/17/88/63/557178863.db2.gz OTXDGLXAZQCNIP-UHFFFAOYSA-N 0 0 406.369 3.431 10 0 HGAERN CCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cccc(F)c1 ZINC000034855682 557477006 /nfs/dbraw/zinc/47/70/06/557477006.db2.gz MVDJLQCREOCDFH-LJQANCHMSA-N 0 0 401.482 3.261 10 0 HGAERN COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccs1)N(C(=O)NC(C)C)CC2 ZINC000006869138 557727697 /nfs/dbraw/zinc/72/76/97/557727697.db2.gz VYZOIQQRDMUNPD-MRXNPFEDSA-N 0 0 417.531 3.213 10 0 HGAERN CCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)nc1N1CCOCC1 ZINC000019744589 558265172 /nfs/dbraw/zinc/26/51/72/558265172.db2.gz QLMKWYHTOSOCDS-NRFANRHFSA-N 0 0 423.513 3.143 10 0 HGAERN COc1ccc(CC2(CO)CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)cc1 ZINC000014955381 558682308 /nfs/dbraw/zinc/68/23/08/558682308.db2.gz KWVJILRDCDXSJI-UHFFFAOYSA-N 0 0 407.507 3.149 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(Cc2cccc3c2OCCO3)CC1 ZINC000583615931 560776401 /nfs/dbraw/zinc/77/64/01/560776401.db2.gz RGAWREJUFMHXNT-GOSISDBHSA-N 0 0 415.490 3.220 10 0 HGAERN CCSc1nnc(-c2nn(C)c3c2CN(C(=O)CCC2CCCC2)CC3)n1C ZINC000096332593 560848948 /nfs/dbraw/zinc/84/89/48/560848948.db2.gz NRSXEARRVKURGN-UHFFFAOYSA-N 0 0 402.568 3.183 10 0 HGAERN CC[C@H](C)NC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000006803104 568459805 /nfs/dbraw/zinc/45/98/05/568459805.db2.gz ITWGSAXLLCVCHU-KRWDZBQOSA-N 0 0 417.513 3.134 10 0 HGAERN CC(C)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000006803068 568459825 /nfs/dbraw/zinc/45/98/25/568459825.db2.gz OKJYNMAXUXKIGW-UHFFFAOYSA-N 0 0 417.513 3.187 10 0 HGAERN COc1cc2c(cc1OC)[C@H](C(=O)N1CCCC1)[C@@H](c1ccccc1F)N(C)C2=O ZINC000004034714 568879382 /nfs/dbraw/zinc/87/93/82/568879382.db2.gz MSLBNVZLWRGDMW-LEWJYISDSA-N 0 0 412.461 3.376 10 0 HGAERN Cc1ccc(S(=O)(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1 ZINC000005196108 568976281 /nfs/dbraw/zinc/97/62/81/568976281.db2.gz JNTCXBPGPSVBAU-VZJWBNGJSA-N 0 0 411.479 3.298 10 0 HGAERN CC(C)(C)OC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156728 569101565 /nfs/dbraw/zinc/10/15/65/569101565.db2.gz PNUZULVGDJMVCU-AWEZNQCLSA-N 0 0 405.564 3.004 10 0 HGAERN Cc1cccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3cccc(F)c3)C2)c1 ZINC000065059679 569164779 /nfs/dbraw/zinc/16/47/79/569164779.db2.gz PDSUMXYUZGDZSP-OAQYLSRUSA-N 0 0 404.507 3.241 10 0 HGAERN CC1CCN(Cc2csc(N3CCN(C(=O)Cc4ccsc4)CC3)n2)CC1 ZINC000065200630 569193824 /nfs/dbraw/zinc/19/38/24/569193824.db2.gz GMMOGNKJUCNMQN-UHFFFAOYSA-N 0 0 404.605 3.328 10 0 HGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCC[C@H](C)C2)C[C@@H]1C ZINC000169693358 571315573 /nfs/dbraw/zinc/31/55/73/571315573.db2.gz CSRACRZQLIVDOI-RYUDHWBXSA-N 0 0 415.353 3.167 10 0 HGAERN COc1cc(CCC(=O)C[C@H](O)CCc2cc(OC)c(O)c(OC)c2)ccc1O ZINC000013377924 291238360 /nfs/dbraw/zinc/23/83/60/291238360.db2.gz CAQJIHGGUCTKHW-QGZVFWFLSA-N 0 0 404.459 3.009 10 0 biogenic,in-vitro HGAERN COc1ccc(CN2CC[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]3CC2=O)cc1 ZINC000015673113 291239775 /nfs/dbraw/zinc/23/97/75/291239775.db2.gz SHLVHYZCHNFUIT-SFTDATJTSA-N 0 0 422.525 3.361 10 0 biogenic HGAERN CCOc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)N2CCOc3ccccc32)C1 ZINC000006842434 132318984 /nfs/dbraw/zinc/31/89/84/132318984.db2.gz NMMRIVTXXUQQPC-LJQANCHMSA-N 0 0 423.513 3.433 10 0 HGAERN COc1cccc(CNC(=O)C2CCN(c3nc(C)c4ccccc4n3)CC2)c1OC ZINC000012054604 132353388 /nfs/dbraw/zinc/35/33/88/132353388.db2.gz HSFXHFWUANNSBZ-UHFFFAOYSA-N 0 0 420.513 3.488 10 0 HGAERN COC(=O)C(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3cc(OC)ccc3[nH]2)C[C@H]1C(C)C ZINC000072320953 522744749 /nfs/dbraw/zinc/74/47/49/522744749.db2.gz UCKURZZYLRMSBU-BQFCYCMXSA-N 0 0 413.518 3.258 10 0 biogenic HGAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(OC)cc2)cc1 ZINC000020248555 524012440 /nfs/dbraw/zinc/01/24/40/524012440.db2.gz DJCVGMFUEPOZMF-UHFFFAOYSA-N 0 0 415.559 3.235 10 0 HGAERN O=C(C1CC1)N1CCSc2ccc(S(=O)(=O)NCCCc3ccccc3)cc21 ZINC000032943977 526285991 /nfs/dbraw/zinc/28/59/91/526285991.db2.gz OMJSCPRRVSPXNW-UHFFFAOYSA-N 0 0 416.568 3.446 10 0 HGAERN O=C(CCc1nnc(Cc2c[nH]c3ccccc23)o1)NCc1ccc2c(c1)OCO2 ZINC000019798861 526665876 /nfs/dbraw/zinc/66/58/76/526665876.db2.gz KXXRBYVUWLKESD-UHFFFAOYSA-N 0 0 404.426 3.119 10 0 HGAERN Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)c(C)c1 ZINC000065129946 558624185 /nfs/dbraw/zinc/62/41/85/558624185.db2.gz AHBKTYZEJYGCPC-LJQANCHMSA-N 0 0 421.541 3.374 10 0 HGAERN Cc1ccc([C@H](C)NC(=O)c2ccc(CN3CCN(C(C)C)C(=O)C3=O)cc2)c(C)c1 ZINC000065129948 558624341 /nfs/dbraw/zinc/62/43/41/558624341.db2.gz AHBKTYZEJYGCPC-IBGZPJMESA-N 0 0 421.541 3.374 10 0 HGAERN COCCN1C(=O)c2cc3ccsc3n2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000035405725 558790921 /nfs/dbraw/zinc/79/09/21/558790921.db2.gz JKPHKKPHNUHANU-NRFANRHFSA-N 0 0 415.490 3.019 10 0 HGAERN CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1cc(Br)cnc1N ZINC000020467712 559017036 /nfs/dbraw/zinc/01/70/36/559017036.db2.gz BDHZDDWADDTBIK-UHFFFAOYSA-N 0 0 414.325 3.430 10 0 HGAERN Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccccc3Cl)[C@H]4C2=O)cc1 ZINC000097964591 559125355 /nfs/dbraw/zinc/12/53/55/559125355.db2.gz CBSYQQRQNKRNDT-CIEVZJJWSA-N 0 0 422.912 3.247 10 0 HGAERN O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N[C@H](O)C(Cl)(Cl)Cl ZINC000098095399 559126787 /nfs/dbraw/zinc/12/67/87/559126787.db2.gz NQWJCTHCMBJUAG-MRXNPFEDSA-N 0 0 421.708 3.038 10 0 HGAERN Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)c2cccc(N(C)C)c2)CC3)n1 ZINC000011909261 559266937 /nfs/dbraw/zinc/26/69/37/559266937.db2.gz OIUVNTCJSHEIKX-OAQYLSRUSA-N 0 0 406.530 3.015 10 0 HGAERN CN1CC[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@@H](O)C1 ZINC000014953539 560227851 /nfs/dbraw/zinc/22/78/51/560227851.db2.gz IFUXOVRDQZEGPB-IGNZVWTISA-N 0 0 403.862 3.238 10 0 in-vitro HGAERN C[C@H](C(=O)c1ccccc1)n1cnc2ccc(I)cc2c1=O ZINC000048522946 568442798 /nfs/dbraw/zinc/44/27/98/568442798.db2.gz AULQNIFJIVCTNA-LLVKDONJSA-N 0 0 404.207 3.445 10 0 HGAERN Cc1nn(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749921 568458374 /nfs/dbraw/zinc/45/83/74/568458374.db2.gz DMTKEDAHFKRWHZ-HNNXBMFYSA-N 0 0 406.461 3.234 10 0 HGAERN CSc1ccc(NC(=O)N2C[C@H]3C[C@@H]2[C@@H](NS(=O)(=O)c2ccccc2)C3)cc1 ZINC000096095725 568636188 /nfs/dbraw/zinc/63/61/88/568636188.db2.gz KDGXTWSHEFDBDH-MDASCCDHSA-N 0 0 417.556 3.382 10 0 HGAERN O=C(Cn1ncn2c(cc3ccccc32)c1=O)N1CCC(Cc2ccccc2)CC1 ZINC000020862755 568646269 /nfs/dbraw/zinc/64/62/69/568646269.db2.gz QCNPUZVZDPEBCY-UHFFFAOYSA-N 0 0 400.482 3.131 10 0 HGAERN CCc1nc2c(cnn2-c2ccccc2)c(N2CCCN(C(=O)NC(C)(C)C)CC2)n1 ZINC000036006264 569075975 /nfs/dbraw/zinc/07/59/75/569075975.db2.gz RZCAHEHZLTVMIH-UHFFFAOYSA-N 0 0 421.549 3.398 10 0 HGAERN COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1 ZINC000006737446 569104996 /nfs/dbraw/zinc/10/49/96/569104996.db2.gz QIBDOGSVSFOJOK-UHFFFAOYSA-N 0 0 417.462 3.453 10 0 HGAERN COCCCNC(=O)[C@H]1COc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1 ZINC000065082770 569173127 /nfs/dbraw/zinc/17/31/27/569173127.db2.gz UEOSFRRNSAOKAQ-MRXNPFEDSA-N 0 0 402.878 3.296 10 0 HGAERN COc1cccc(C(=O)N2CCN(c3nc(CN4CCCCC4)cs3)CC2)c1 ZINC000065200104 569193664 /nfs/dbraw/zinc/19/36/64/569193664.db2.gz JLFAHXPDMJIGLV-UHFFFAOYSA-N 0 0 400.548 3.100 10 0 HGAERN CSc1ccc(NC(=O)CN2c3cc(F)ccc3C(=O)N3CCC[C@H]3C2=O)cc1 ZINC000065307002 569220762 /nfs/dbraw/zinc/22/07/62/569220762.db2.gz CTZPLTMFCLAIKC-KRWDZBQOSA-N 0 0 413.474 3.138 10 0 HGAERN COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccc(SC)cc3)nc(C)n12 ZINC000009971778 569394800 /nfs/dbraw/zinc/39/48/00/569394800.db2.gz DIBJHZVOPAJLJL-UHFFFAOYSA-N 0 0 422.510 3.005 10 0 HGAERN O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 ZINC000035512645 571313742 /nfs/dbraw/zinc/31/37/42/571313742.db2.gz KKSAGHDDUYXGHZ-UHFFFAOYSA-N 0 0 417.469 3.269 10 0 HGAERN COCCN(Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@H](O)c1ccccc1 ZINC000036156558 571317285 /nfs/dbraw/zinc/31/72/85/571317285.db2.gz YAVUIXZXBXZWGJ-KRWDZBQOSA-N 0 0 413.543 3.045 10 0 HGAERN CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1 ZINC000011963863 132352729 /nfs/dbraw/zinc/35/27/29/132352729.db2.gz KZVLJXYNIOVYBI-GOSISDBHSA-N 0 0 417.509 3.320 10 0 HGAERN COC(=O)C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000085347839 523314557 /nfs/dbraw/zinc/31/45/57/523314557.db2.gz LEBBGBHRJOVSHA-GFCCVEGCSA-N 0 0 403.472 3.432 10 0 HGAERN CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(Cc1ccc3c(c1)CCO3)CC2 ZINC000020537587 524032585 /nfs/dbraw/zinc/03/25/85/524032585.db2.gz NMQUZLCWVISGHH-UHFFFAOYSA-N 0 0 422.451 3.031 10 0 HGAERN O=C([O-])c1ccc(C[NH2+]Cc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1 ZINC000013717674 558580215 /nfs/dbraw/zinc/58/02/15/558580215.db2.gz NCWGSJYMSRAMRZ-UHFFFAOYSA-N 0 0 401.426 3.443 10 0 HGAERN CCn1cc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)n1 ZINC000014247217 558648280 /nfs/dbraw/zinc/64/82/80/558648280.db2.gz VWDQIVTXOUEKNY-UHFFFAOYSA-N 0 0 417.362 3.025 10 0 HGAERN O=C1CN(Cc2cc[nH]n2)C[C@H](OCc2cccc(F)c2)CN1CCc1ccccc1 ZINC000014743440 558667786 /nfs/dbraw/zinc/66/77/86/558667786.db2.gz ZJDUOIXNHUVCPI-QHCPKHFHSA-N 0 0 422.504 3.021 10 0 HGAERN CCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)[nH]n2)cc1 ZINC000015726000 558750550 /nfs/dbraw/zinc/75/05/50/558750550.db2.gz SJYSWVABOUYNJH-UHFFFAOYSA-N 0 0 410.518 3.340 10 0 HGAERN O=C1CC[C@@H]2CO[C@H](c3ccccc3)N3C(=O)CC[C@H]3CO[C@H](c3ccccc3)N12 ZINC000034781399 558783722 /nfs/dbraw/zinc/78/37/22/558783722.db2.gz IYOXEMKPHBGTAR-WNXIRNOKSA-N 0 0 406.482 3.413 10 0 HGAERN CC(C)CNC(=O)CNC(=O)c1csc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000037426080 558805262 /nfs/dbraw/zinc/80/52/62/558805262.db2.gz XQWSOUIVNBYPMU-UHFFFAOYSA-N 0 0 400.426 3.408 10 0 HGAERN O=C(NCc1ccccc1C(F)(F)F)[C@H]1CCCN(c2nnc3ccccn32)C1 ZINC000065312601 558918455 /nfs/dbraw/zinc/91/84/55/558918455.db2.gz VVYFMVMUULNICJ-HNNXBMFYSA-N 0 0 403.408 3.281 10 0 HGAERN O=C([O-])[C@]1(CNC(=O)OCC2c3ccccc3-c3ccccc32)C[NH+]2CCC1CC2 ZINC000725244197 559073099 /nfs/dbraw/zinc/07/30/99/559073099.db2.gz FFSDBRBZZBVMCF-XMMPIXPASA-N 0 0 406.482 3.322 10 0 HGAERN CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl ZINC000013831528 560220674 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Cc1ccc(-n2c(=O)c3sccc3nc2N2CCC[C@H](C(=O)NC3CC3)C2)cc1 ZINC000033302511 132786064 /nfs/dbraw/zinc/78/60/64/132786064.db2.gz OQOIMOGCRMMQNG-HNNXBMFYSA-N 0 0 408.527 3.251 10 0 HGAERN S=C(Nc1ccc(Cl)cc1)c1sc(N2CCOCC2)nc1N1CCOCC1 ZINC000008438837 557789429 /nfs/dbraw/zinc/78/94/29/557789429.db2.gz SFFXNTCECYEBPR-UHFFFAOYSA-N 0 0 424.979 3.257 10 0 HGAERN O=C(NCCc1ccccn1)[C@H]1CCCN1C(=O)c1cc(-c2ccccc2Cl)on1 ZINC000096210769 559101499 /nfs/dbraw/zinc/10/14/99/559101499.db2.gz YZUDBUSHZAOZGN-LJQANCHMSA-N 0 0 424.888 3.354 10 0 HGAERN CCc1ccc(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C(C)C)c2)s1 ZINC000583622100 560777469 /nfs/dbraw/zinc/77/74/69/560777469.db2.gz NEECAPWVPUXNLG-MGPUTAFESA-N 0 0 418.563 3.054 10 0 HGAERN CCc1nn(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749957 568458334 /nfs/dbraw/zinc/45/83/34/568458334.db2.gz RELFSTXOVGJXCE-INIZCTEOSA-N 0 0 420.488 3.488 10 0 HGAERN Cn1c2ccccc2c2c1c(=O)n(C1CCCCC1)cc2C(=O)N1CCN(C)CC1 ZINC000020182310 568593330 /nfs/dbraw/zinc/59/33/30/568593330.db2.gz UPDSVVKPSJYNKI-UHFFFAOYSA-N 0 0 406.530 3.386 10 0 HGAERN Cc1c2cc(S(=O)(=O)N3CCCCCC3)ccc2oc1C(=O)NC[C@@H]1CCCO1 ZINC000002459726 568772012 /nfs/dbraw/zinc/77/20/12/568772012.db2.gz KOLVHKYILIVARH-INIZCTEOSA-N 0 0 420.531 3.215 10 0 HGAERN COc1ccc(C)cc1CN1CCNC(=O)[C@@H]1c1c(C)nn(-c2ccccc2)c1C ZINC000012759024 568943566 /nfs/dbraw/zinc/94/35/66/568943566.db2.gz CVRKVNQVTYYGPL-QHCPKHFHSA-N 0 0 404.514 3.479 10 0 HGAERN O=C(Cc1ccc(F)cc1)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C1CC1 ZINC000035767015 569058116 /nfs/dbraw/zinc/05/81/16/569058116.db2.gz INCSOTSRMUFXNZ-OAQYLSRUSA-N 0 0 414.477 3.160 10 0 HGAERN COc1ccc(-c2nnc([C@@H](C)OC(=O)CNC(=O)c3ccc(C)c(C)c3)o2)cc1 ZINC000007476939 569240339 /nfs/dbraw/zinc/24/03/39/569240339.db2.gz ZTDIDZUWNFAFQJ-OAHLLOKOSA-N 0 0 409.442 3.396 10 0 HGAERN CCS(=O)(=O)c1ncc(CN(C)Cc2ccccn2)n1CCCc1ccccc1 ZINC000055183276 569392657 /nfs/dbraw/zinc/39/26/57/569392657.db2.gz YHFTWYZOLAUNBA-UHFFFAOYSA-N 0 0 412.559 3.337 10 0 HGAERN CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(CC(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000328604218 569417353 /nfs/dbraw/zinc/41/73/53/569417353.db2.gz IZMWUMLJSJIFJS-MRXNPFEDSA-N 0 0 411.550 3.227 10 0 HGAERN CC(C)c1ccc(C(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)s1 ZINC000328607117 569418639 /nfs/dbraw/zinc/41/86/39/569418639.db2.gz UOSTVDYKVLSPHD-HNNXBMFYSA-N 0 0 416.547 3.087 10 0 HGAERN Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O ZINC000008734382 571109671 /nfs/dbraw/zinc/10/96/71/571109671.db2.gz CQDFJILKSANXSH-IBGZPJMESA-N 0 0 400.438 3.303 10 0 HGAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccco4)sc(=S)n3c2c1 ZINC000032946440 522179304 /nfs/dbraw/zinc/17/93/04/522179304.db2.gz RIUSNTFFUQQIED-UHFFFAOYSA-N 0 0 415.452 3.294 10 0 HGAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1ncc(Cl)cc1Cl ZINC000032810253 525662613 /nfs/dbraw/zinc/66/26/13/525662613.db2.gz AQFRFMOVSKZANR-UHFFFAOYSA-N 0 0 402.241 3.298 10 0 HGAERN O=C([O-])COc1cc(-c2cccnc2)nc(Nc2cccc(C[NH+]3CCCC3)c2)n1 ZINC000073700273 527616104 /nfs/dbraw/zinc/61/61/04/527616104.db2.gz WMJOZQAAXSJRQU-UHFFFAOYSA-N 0 0 405.458 3.341 10 0 HGAERN COc1ccccc1C(=O)n1nc(C)c(Sc2nnc(C(F)(F)F)n2C)c1C ZINC000001047890 557157510 /nfs/dbraw/zinc/15/75/10/557157510.db2.gz WTHKHSMVVBERSI-UHFFFAOYSA-N 0 0 411.409 3.496 10 0 HGAERN CCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cccc(F)c1 ZINC000034855684 557477017 /nfs/dbraw/zinc/47/70/17/557477017.db2.gz MVDJLQCREOCDFH-IBGZPJMESA-N 0 0 401.482 3.261 10 0 HGAERN COc1ccccc1[C@@H]1CN(CCNC(=O)C=Cc2c[nH]cn2)Cc2ccccc2O1 ZINC000011782671 558275076 /nfs/dbraw/zinc/27/50/76/558275076.db2.gz HCFNDZZLLOWFID-YSESTWPTSA-N 0 0 418.497 3.184 10 0 HGAERN COc1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(Br)cc1O ZINC000020227994 558349549 /nfs/dbraw/zinc/34/95/49/558349549.db2.gz XVMXAFOTPACQAK-QPEQYQDCSA-N 0 0 405.273 3.426 10 0 HGAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2cccc(OC)c2)cc1 ZINC000020248567 558351548 /nfs/dbraw/zinc/35/15/48/558351548.db2.gz LABQCHGHQXSFJI-UHFFFAOYSA-N 0 0 415.559 3.235 10 0 HGAERN Cc1oc(C2CCN(C(=O)Cc3cccs3)CC2)nc1C(=O)N1CCSCC1 ZINC000065232285 558673524 /nfs/dbraw/zinc/67/35/24/558673524.db2.gz GDWJVTPRFFQONE-UHFFFAOYSA-N 0 0 419.572 3.182 10 0 HGAERN O=C(c1cc(F)cc(F)c1)N1CCN(c2nccc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000023334759 559172738 /nfs/dbraw/zinc/17/27/38/559172738.db2.gz KQICFOACCBQFGD-UHFFFAOYSA-N 0 0 424.407 3.113 10 0 HGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCCCCC2)C[C@@H]1C ZINC000002459354 560770990 /nfs/dbraw/zinc/77/09/90/560770990.db2.gz WORIQXMBUCXWDB-LBPRGKRZSA-N 0 0 415.353 3.311 10 0 HGAERN O=C(NCc1ccncc1)c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1 ZINC000033249250 568511969 /nfs/dbraw/zinc/51/19/69/568511969.db2.gz VDOKSKJSNKFQRR-UHFFFAOYSA-N 0 0 414.400 3.114 10 0 HGAERN COc1cccc2c1OC(=O)N(C)[C@@H]2O[C@@H]1c2cccc(OC)c2OC(=O)N1C ZINC000000634432 569032877 /nfs/dbraw/zinc/03/28/77/569032877.db2.gz NVMXKVLKLCYOHO-QZTJIDSGSA-N 0 0 400.387 3.306 10 0 HGAERN Cc1cc(C)c(-c2nc3c(c(C(N)=O)n2)n(C)c(=O)n3-c2ccc(C)c(C)c2)c(C)c1 ZINC000035508514 569040997 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CC(C)=CC(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1 ZINC000022320965 558987824 /nfs/dbraw/zinc/98/78/24/558987824.db2.gz LCQQIFZROGIHGA-UHFFFAOYSA-N 0 0 410.514 3.446 10 0 HGAERN [NH3+][C@H](C/C(Br)=C/C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000087493264 559061992 /nfs/dbraw/zinc/06/19/92/559061992.db2.gz APTPCKAWGLPFBJ-SIKDUDHDSA-N 0 0 416.271 3.423 10 0 HGAERN O=C(NCCc1ccccn1)[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2Cl)on1 ZINC000096210771 559101528 /nfs/dbraw/zinc/10/15/28/559101528.db2.gz YZUDBUSHZAOZGN-IBGZPJMESA-N 0 0 424.888 3.354 10 0 HGAERN O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N[C@@H](O)C(Cl)(Cl)Cl ZINC000098095400 559126874 /nfs/dbraw/zinc/12/68/74/559126874.db2.gz NQWJCTHCMBJUAG-INIZCTEOSA-N 0 0 421.708 3.038 10 0 HGAERN CC(=O)C1C(=O)N(c2ccccc2)C(=O)[C@@]1(NC(=O)c1ccccc1)C(F)(F)F ZINC000103583532 559156429 /nfs/dbraw/zinc/15/64/29/559156429.db2.gz RMRKVQWFBAZUNU-LBKOFNPBSA-N 0 0 404.344 3.123 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)c2cccn2C2CC2)CC1 ZINC000583615887 560776266 /nfs/dbraw/zinc/77/62/66/560776266.db2.gz JEWZIICHZHFLBD-QGZVFWFLSA-N 0 0 400.479 3.226 10 0 HGAERN CC(C)Cn1c2nnc(CCC(=O)NCc3cccs3)n2c2ccccc2c1=O ZINC000006803161 568459804 /nfs/dbraw/zinc/45/98/04/568459804.db2.gz SPOHWBPFJLIXIQ-UHFFFAOYSA-N 0 0 409.515 3.011 10 0 HGAERN O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1 ZINC000096358521 568738602 /nfs/dbraw/zinc/73/86/02/568738602.db2.gz OSBZQDSEJTWFCO-UHFFFAOYSA-N 0 0 405.907 3.129 10 0 HGAERN O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cccc(O)c1)N1CCOCC1 ZINC000299771780 568782414 /nfs/dbraw/zinc/78/24/14/568782414.db2.gz XPVKRCMVTCLBGW-RTWAWAEBSA-N 0 0 416.518 3.125 10 0 HGAERN Cc1c(Cl)cccc1NC(=O)[C@@H](CCS(C)(=O)=O)N1Cc2ccccc2C1=O ZINC000006875140 569048240 /nfs/dbraw/zinc/04/82/40/569048240.db2.gz FXPAJKCPXBYUSV-GOSISDBHSA-N 0 0 420.918 3.046 10 0 HGAERN COc1ccc([C@@H](CC(=O)NCCN2CCOCC2)c2c[nH]c3ccccc32)cc1 ZINC000035802548 569060555 /nfs/dbraw/zinc/06/05/55/569060555.db2.gz WZEGJKMBAJPFQS-OAQYLSRUSA-N 0 0 407.514 3.147 10 0 HGAERN CC(C)(C)OC(=O)N1CCC(c2nc(CCNC(=O)C(F)(F)F)cs2)CC1 ZINC000536959652 569064478 /nfs/dbraw/zinc/06/44/78/569064478.db2.gz LLGOVQCLJRVMEQ-UHFFFAOYSA-N 0 0 407.458 3.479 10 0 HGAERN CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn(CC(=O)Nc2ccc(F)cc2)c1=O ZINC000064605016 569070938 /nfs/dbraw/zinc/07/09/38/569070938.db2.gz FVGHKLBVTGSGES-UHFFFAOYSA-N 0 0 414.824 3.300 10 0 HGAERN CCn1c2ccccc2nc(N2CCN(C(=O)Nc3cc(C)ccc3C)CC2)c1=O ZINC000064926175 569122981 /nfs/dbraw/zinc/12/29/81/569122981.db2.gz CIGPGOPJSXREEX-UHFFFAOYSA-N 0 0 405.502 3.387 10 0 HGAERN Cn1c2ncccc2nc1[C@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000065285183 569216736 /nfs/dbraw/zinc/21/67/36/569216736.db2.gz HSOAOHCGYJLKOL-LBPRGKRZSA-N 0 0 410.421 3.165 10 0 HGAERN CSc1ccc(NC(=O)CN2c3cc(F)ccc3C(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000065307001 569220816 /nfs/dbraw/zinc/22/08/16/569220816.db2.gz CTZPLTMFCLAIKC-QGZVFWFLSA-N 0 0 413.474 3.138 10 0 HGAERN COc1ccc(-c2nnc([C@H](C)OC(=O)CNC(=O)c3ccc(C)c(C)c3)o2)cc1 ZINC000007476937 569240376 /nfs/dbraw/zinc/24/03/76/569240376.db2.gz ZTDIDZUWNFAFQJ-HNNXBMFYSA-N 0 0 409.442 3.396 10 0 HGAERN Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C)c(F)c3)cc2s1 ZINC000006752165 569260253 /nfs/dbraw/zinc/26/02/53/569260253.db2.gz KMAOKGBVJCWFBR-UHFFFAOYSA-N 0 0 407.492 3.311 10 0 HGAERN NC(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)C1 ZINC000328604610 569417731 /nfs/dbraw/zinc/41/77/31/569417731.db2.gz KJMPVKLZHJCAAX-MRXNPFEDSA-N 0 0 417.469 3.310 10 0 HGAERN CC(=O)Nc1cc(C(=O)NCCN2CCOCC2)ccc1Sc1ccc(C)cc1 ZINC000020685606 571314747 /nfs/dbraw/zinc/31/47/47/571314747.db2.gz XDCWFIBGBBXCGM-UHFFFAOYSA-N 0 0 413.543 3.167 10 0 HGAERN CC[C@H](C)[C@H](NC(=O)[C@@H](CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1 ZINC000026965489 581095318 /nfs/dbraw/zinc/09/53/18/581095318.db2.gz SMZPWUUYPYYHIV-ZULIPRJHSA-N 0 0 420.554 3.086 10 0 HGAERN COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@H]1CO2)C=CC(C)(C)O4 ZINC000006394172 291239092 /nfs/dbraw/zinc/23/90/92/291239092.db2.gz AQBZCCQCDWNNJQ-WMZHIEFXSA-N 0 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CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CCN(C(=O)C(C)C)CC1 ZINC000012899878 535430502 /nfs/dbraw/zinc/43/05/02/535430502.db2.gz ZLIIGWOMHLLSEA-UHFFFAOYSA-N 0 0 413.562 3.414 10 0 HGAERN O=C(NCc1ccco1)[C@@H]1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1 ZINC000064928794 558533685 /nfs/dbraw/zinc/53/36/85/558533685.db2.gz MEITTWVMJUJRJP-OAHLLOKOSA-N 0 0 412.877 3.012 10 0 HGAERN Cc1[nH]c(C(=O)N2CCC[C@@H](C(=O)NC3CCCC3)C2)c(C)c1C(=O)OC(C)C ZINC000035482234 558792970 /nfs/dbraw/zinc/79/29/70/558792970.db2.gz NSELRRCZSSUWFB-MRXNPFEDSA-N 0 0 403.523 3.108 10 0 HGAERN Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2C)C1 ZINC000005005282 559226977 /nfs/dbraw/zinc/22/69/77/559226977.db2.gz HATSCKXPGCOREU-HNNXBMFYSA-N 0 0 424.954 3.038 10 0 HGAERN CCCCN(CC)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000002456175 560770895 /nfs/dbraw/zinc/77/08/95/560770895.db2.gz KXMKVTSSWYJNTM-UHFFFAOYSA-N 0 0 403.342 3.169 10 0 HGAERN CCCCN(C)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000002459249 560770962 /nfs/dbraw/zinc/77/09/62/560770962.db2.gz NDMFMZHRTIQQFY-UHFFFAOYSA-N 0 0 403.342 3.169 10 0 HGAERN O=c1cc(CSc2nc3ncccc3c(=O)n2-c2ccccc2)nc2ccccn12 ZINC000020861114 568645905 /nfs/dbraw/zinc/64/59/05/568645905.db2.gz DCBYWQUBRUTXKX-UHFFFAOYSA-N 0 0 413.462 3.081 10 0 HGAERN O=C(NCc1ccccn1)c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1 ZINC000021867435 568755846 /nfs/dbraw/zinc/75/58/46/568755846.db2.gz FDCASCYYVRWYPV-UHFFFAOYSA-N 0 0 414.400 3.114 10 0 HGAERN O=C(CSc1nnnn1-c1ccc(F)cc1)Nc1cccc(Br)c1 ZINC000001004307 568762402 /nfs/dbraw/zinc/76/24/02/568762402.db2.gz HSEFKJLYPNLOGY-UHFFFAOYSA-N 0 0 408.256 3.295 10 0 HGAERN COc1ccc(/C=C2\N=C(c3ccc(Br)o3)OC2=O)c(OC)c1OC ZINC000001515905 569009990 /nfs/dbraw/zinc/00/99/90/569009990.db2.gz TWCLDETZYVCVCW-NTMALXAHSA-N 0 0 408.204 3.412 10 0 HGAERN CCNC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1 ZINC000248375379 569051266 /nfs/dbraw/zinc/05/12/66/569051266.db2.gz AQOKCDNYWBIDND-NIYPDNRPSA-N 0 0 415.574 3.147 10 0 HGAERN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C2CC2)C(=O)[C@H](C)O3)cc1F ZINC000035886920 569064673 /nfs/dbraw/zinc/06/46/73/569064673.db2.gz VMFSLKHSOQWZFY-ZDUSSCGKSA-N 0 0 404.463 3.207 10 0 HGAERN CC[C@@H]1Oc2ccc(NC(=O)COC)cc2CN(Cc2cc(F)cc(F)c2)C1=O ZINC000035909485 569065612 /nfs/dbraw/zinc/06/56/12/569065612.db2.gz MFPKSHOGGFSNLY-SFHVURJKSA-N 0 0 404.413 3.250 10 0 HGAERN COCCCNC(=O)[C@@H]1COc2ccc(NC(=O)c3cccc(Cl)c3)cc2C1 ZINC000065082771 569173132 /nfs/dbraw/zinc/17/31/32/569173132.db2.gz UEOSFRRNSAOKAQ-INIZCTEOSA-N 0 0 402.878 3.296 10 0 HGAERN Cc1nc(-c2ccc(C(=O)N3C[C@H]4CCC[C@@]4(c4nc(C(C)C)no4)C3)cc2)n[nH]1 ZINC000328602342 569416551 /nfs/dbraw/zinc/41/65/51/569416551.db2.gz BEEVEBYZHXPLJS-VGOFRKELSA-N 0 0 406.490 3.480 10 0 HGAERN C[C@@H](NC(=O)c1snc(C(=O)NCc2ccccc2Cl)c1N)c1cccnc1 ZINC000067246170 571054318 /nfs/dbraw/zinc/05/43/18/571054318.db2.gz WPTLDSREZJOHKE-LLVKDONJSA-N 0 0 415.906 3.195 10 0 HGAERN CCCc1ccc(S(=O)(=O)NCCn2c3ncccc3nc2-c2ccncc2)cc1 ZINC000032949718 521409008 /nfs/dbraw/zinc/40/90/08/521409008.db2.gz SKJDCRKSJUXASC-UHFFFAOYSA-N 0 0 421.526 3.424 10 0 HGAERN Cc1nc2ccccc2c(=O)n1Cc1noc(Cc2ccc(Br)cc2)n1 ZINC000064867480 558533519 /nfs/dbraw/zinc/53/35/19/558533519.db2.gz FOUUDMWASSXVEQ-UHFFFAOYSA-N 0 0 411.259 3.490 10 0 HGAERN Cc1ccc(C)c(-c2cc(C(=O)N[C@@H](C(=O)NCc3ccccn3)C(C)C)no2)c1 ZINC000036016245 558796662 /nfs/dbraw/zinc/79/66/62/558796662.db2.gz UUEOZSVQFZDVKG-OAQYLSRUSA-N 0 0 406.486 3.424 10 0 HGAERN O=C(NCc1ccccc1C(F)(F)F)[C@@H]1CCCN(c2nnc3ccccn32)C1 ZINC000065312600 558915203 /nfs/dbraw/zinc/91/52/03/558915203.db2.gz VVYFMVMUULNICJ-OAHLLOKOSA-N 0 0 403.408 3.281 10 0 HGAERN COC(=O)[C@]12C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1CN(C(=O)OCc1ccccc1)C2 ZINC000396187027 558979757 /nfs/dbraw/zinc/97/97/57/558979757.db2.gz YXGABNWSJZNIEA-JLHGSKIFSA-N 0 0 418.490 3.102 10 0 HGAERN Cc1ccsc1C(O)(c1sccc1C)[C@H](O)CC[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000077291993 559000611 /nfs/dbraw/zinc/00/06/11/559000611.db2.gz LRLPWDNQYQPWNA-JKSUJKDBSA-N 0 0 409.573 3.210 10 0 in-vitro HGAERN O=S(=O)(c1cccn2c(SCc3cccc(F)c3)nnc12)N1CCCCC1 ZINC000033300336 559050022 /nfs/dbraw/zinc/05/00/22/559050022.db2.gz RYQCKSKWIGCOCV-UHFFFAOYSA-N 0 0 406.508 3.335 10 0 HGAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000725254672 559142575 /nfs/dbraw/zinc/14/25/75/559142575.db2.gz OVGQUFVXAOLSAN-CQSZACIVSA-N 0 0 400.479 3.274 10 0 HGAERN CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3cccnc3)c(C)c2c1 ZINC000002459852 560770974 /nfs/dbraw/zinc/77/09/74/560770974.db2.gz IGXSKIVCBQRCSZ-UHFFFAOYSA-N 0 0 401.488 3.097 10 0 HGAERN CCC[C@@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104988405 560859078 /nfs/dbraw/zinc/85/90/78/560859078.db2.gz VEKXNGUVSWSKGB-LSDHHAIUSA-N 0 0 407.580 3.109 10 0 HGAERN Cc1nn(CC(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749906 568458431 /nfs/dbraw/zinc/45/84/31/568458431.db2.gz IMDXZXLQZPDHII-LJQANCHMSA-N 0 0 404.445 3.291 10 0 HGAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NC1CCCC1 ZINC000006803075 568459820 /nfs/dbraw/zinc/45/98/20/568459820.db2.gz KWEBLAHJVBPYRL-UHFFFAOYSA-N 0 0 415.497 3.084 10 0 HGAERN CC[C@@H]1CN(CC(=O)NCc2cccc(-n3cccn3)c2)Cc2cc(OC)ccc2O1 ZINC000014988645 568717430 /nfs/dbraw/zinc/71/74/30/568717430.db2.gz HDIGCJCHEXDIGP-OAQYLSRUSA-N 0 0 420.513 3.170 10 0 HGAERN COc1ccc2c(c1)N(C)[C@]1(N)C(=O)N(C3CCCCC3)C[C@]21Cc1ccccc1 ZINC000247965642 568746303 /nfs/dbraw/zinc/74/63/03/568746303.db2.gz IACQVXUOJNIRGW-JWQCQUIFSA-N 0 0 405.542 3.455 10 0 HGAERN CC1CCN(C(=O)CSc2nc3c(cnn3-c3ccc(Cl)cc3)c(=O)[nH]2)CC1 ZINC000006528908 569063287 /nfs/dbraw/zinc/06/32/87/569063287.db2.gz WAXVBPGBOKSOPM-UHFFFAOYSA-N 0 0 417.922 3.113 10 0 aggregator HGAERN O=C(NCc1cccnc1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(F)cc1F ZINC000006712546 569097367 /nfs/dbraw/zinc/09/73/67/569097367.db2.gz DWWWLVMYQQRYCM-IBGZPJMESA-N 0 0 415.440 3.178 10 0 HGAERN CC(C)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COC(C)(C)C ZINC000036158806 569102340 /nfs/dbraw/zinc/10/23/40/569102340.db2.gz LGGTVMKOQMOIGS-AWEZNQCLSA-N 0 0 407.580 3.107 10 0 HGAERN COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cccs3)CC2)cc(OC)c1 ZINC000064928095 569123398 /nfs/dbraw/zinc/12/33/98/569123398.db2.gz GVWXVRSDIWOFQJ-UHFFFAOYSA-N 0 0 402.516 3.324 10 0 HGAERN O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000064978930 569140748 /nfs/dbraw/zinc/14/07/48/569140748.db2.gz RJRSJPGJKAWZHX-QGZVFWFLSA-N 0 0 408.502 3.344 10 0 HGAERN COc1ccccc1C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1 ZINC000065200122 569193707 /nfs/dbraw/zinc/19/37/07/569193707.db2.gz KNECMDNAMMAZLB-UHFFFAOYSA-N 0 0 400.548 3.100 10 0 HGAERN COC(=O)[C@H](CSc1cc(C)nc2ccc(OC)cc21)NC(=O)c1ccco1 ZINC000238899565 569227661 /nfs/dbraw/zinc/22/76/61/569227661.db2.gz GQJDVHILLSDKFF-INIZCTEOSA-N 0 0 400.456 3.209 10 0 HGAERN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Br)cc1 ZINC000002465043 569284677 /nfs/dbraw/zinc/28/46/77/569284677.db2.gz WFEDYOAELHVMGK-AWEZNQCLSA-N 0 0 417.350 3.452 10 0 HGAERN CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(Br)cc1 ZINC000002465045 569284801 /nfs/dbraw/zinc/28/48/01/569284801.db2.gz WFEDYOAELHVMGK-CQSZACIVSA-N 0 0 417.350 3.452 10 0 HGAERN COc1ccc(N(CN2C(=O)c3ccc(N)cc3C2=O)C(=O)c2ccccc2)cc1 ZINC000005324809 569356877 /nfs/dbraw/zinc/35/68/77/569356877.db2.gz ROPIXESNQCRFKA-UHFFFAOYSA-N 0 0 401.422 3.178 10 0 HGAERN COc1cccc2c1OC(=O)N(C)[C@@H]2O[C@H]1c2cccc(OC)c2OC(=O)N1C ZINC000033704816 569357815 /nfs/dbraw/zinc/35/78/15/569357815.db2.gz NVMXKVLKLCYOHO-HDICACEKSA-N 0 0 400.387 3.306 10 0 HGAERN CC(C)N(C)c1cnn([C@H]2CCCN(Cc3nccn3-c3ccccc3)C2)c(=O)c1 ZINC000328602867 569416681 /nfs/dbraw/zinc/41/66/81/569416681.db2.gz CZWBRPGMDARXPF-FQEVSTJZSA-N 0 0 406.534 3.111 10 0 HGAERN CC(C)N(C)c1cnn([C@H]2CCCN(Cc3ncccc3C(F)(F)F)C2)c(=O)c1 ZINC000328604910 569417878 /nfs/dbraw/zinc/41/78/78/569417878.db2.gz LTHJXOWVWFDFFC-HNNXBMFYSA-N 0 0 409.456 3.339 10 0 HGAERN CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)c3ccc(Cl)cc3F)C2)c(=O)c1 ZINC000328605475 569418109 /nfs/dbraw/zinc/41/81/09/569418109.db2.gz NXJKKTKXZUNKJF-OAHLLOKOSA-N 0 0 406.889 3.358 10 0 HGAERN CC(C)N(C)c1cnn([C@H]2CCCN(Cc3cnc4ccc(Cl)cn34)C2)c(=O)c1 ZINC000328606056 569418290 /nfs/dbraw/zinc/41/82/90/569418290.db2.gz QETLNJJCPCPUKH-KRWDZBQOSA-N 0 0 414.941 3.226 10 0 HGAERN COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OCc5ccccc5)CO[C@H]34)n2)cc1 ZINC000005434192 291239144 /nfs/dbraw/zinc/23/91/44/291239144.db2.gz MUEZKDJFIBMMLN-WBADGQHESA-N 0 0 419.481 3.316 10 0 biogenic HGAERN O=C(Nc1ccc2c(c1)OCCO2)O[C@H]1COCCN(c2nc3ccccc3o2)C1 ZINC000096296510 291244416 /nfs/dbraw/zinc/24/44/16/291244416.db2.gz CLBDZVWFNPSYIF-OAHLLOKOSA-N 0 0 411.414 3.053 10 0 HGAERN O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc3ccccc3nc2Cl)CC1 ZINC000002388142 132253873 /nfs/dbraw/zinc/25/38/73/132253873.db2.gz ZMOZAMVVUVQHSY-UHFFFAOYSA-N 0 0 423.325 3.448 10 0 HGAERN COc1cccc([C@H]2CN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]2C(=O)NCC(C)C)c1 ZINC000040400289 524181138 /nfs/dbraw/zinc/18/11/38/524181138.db2.gz KJAMPYPUPPLJIA-UXHICEINSA-N 0 0 424.497 3.052 10 0 HGAERN O=S(=O)(NCCn1c2ncccc2nc1-c1ccncc1)c1ccccc1Cl ZINC000032949742 527222439 /nfs/dbraw/zinc/22/24/39/527222439.db2.gz GKTZXCVZQYTCCP-UHFFFAOYSA-N 0 0 413.890 3.125 10 0 HGAERN O=S(=O)(/C=C(/N1CCOCC1)C(F)(F)C(F)(F)C(F)F)Cc1ccccc1 ZINC000048555257 558845969 /nfs/dbraw/zinc/84/59/69/558845969.db2.gz PSSSEIDUZZYJEQ-ACCUITESSA-N 0 0 417.371 3.311 10 0 HGAERN COc1cccc(Cc2c(C)nc(C3CC3)nc2N2CCN(C(=O)N(C)C)CC2)c1 ZINC000097954597 558865791 /nfs/dbraw/zinc/86/57/91/558865791.db2.gz XTHZDZZHGOTAKU-UHFFFAOYSA-N 0 0 409.534 3.065 10 0 HGAERN CN1c2ccccc2[C@@H]([NH2+]CCCCC(=O)[O-])c2ccc(Cl)cc2S1(=O)=O ZINC000022066978 558986568 /nfs/dbraw/zinc/98/65/68/558986568.db2.gz BYPYVXCZPZLHBO-LJQANCHMSA-N 0 0 408.907 3.412 10 0 in-vitro HGAERN COc1cc(NC(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)cc(OC)c1 ZINC000004754330 559050869 /nfs/dbraw/zinc/05/08/69/559050869.db2.gz ZYGLZZNXAXGRSK-UHFFFAOYSA-N 0 0 406.442 3.044 10 0 HGAERN CC(=O)O[C@@H]1Cc2cc3c(cc2[C@H]2N(C)Cc4c5c(ccc4[C@@]12C)OCO5)OCO3 ZINC000090408743 559068621 /nfs/dbraw/zinc/06/86/21/559068621.db2.gz PUHCFWFODBLSAP-MZYLBHOOSA-N 0 0 409.438 3.076 10 0 HGAERN CN(Cc1ccccc1)c1nc(-c2ccccc2)ncc1C(=O)N1CCN(C)CC1 ZINC000096210035 559101368 /nfs/dbraw/zinc/10/13/68/559101368.db2.gz AFBWGJQMVOJEHJ-UHFFFAOYSA-N 0 0 401.514 3.168 10 0 HGAERN COC1(c2nc(C3CCOCC3)no2)CCN(Cc2cnc3cc(C)ccn23)CC1 ZINC000583615861 560776249 /nfs/dbraw/zinc/77/62/49/560776249.db2.gz FAIDNMWRKSEPKH-UHFFFAOYSA-N 0 0 411.506 3.057 10 0 HGAERN O=C(c1cnc2ccccn2c1=O)N1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1 ZINC000583622197 560777490 /nfs/dbraw/zinc/77/74/90/560777490.db2.gz WWAATMHPJLPBQM-QGZVFWFLSA-N 0 0 419.416 3.251 10 0 HGAERN CCC[C@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104988404 560859016 /nfs/dbraw/zinc/85/90/16/560859016.db2.gz VEKXNGUVSWSKGB-GJZGRUSLSA-N 0 0 407.580 3.109 10 0 HGAERN O=C(NCc1ccco1)c1ccc2c(=O)[nH]c3c(-c4ccc(F)cc4)nnn3c2c1 ZINC000015860932 569015416 /nfs/dbraw/zinc/01/54/16/569015416.db2.gz UEVITOLVMWPDPM-UHFFFAOYSA-N 0 0 403.373 3.312 10 0 HGAERN CS(=O)(=O)Oc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2Cl)cc1 ZINC000035776744 569059195 /nfs/dbraw/zinc/05/91/95/569059195.db2.gz MUUONVJKFKXUDJ-QGZVFWFLSA-N 0 0 423.918 3.500 10 0 HGAERN O=C(CCc1c(-c2ccc(F)cc2)nc2ccccn21)N1CCC2(CC1)OCCO2 ZINC000065061074 569165081 /nfs/dbraw/zinc/16/50/81/569165081.db2.gz ZSZTYLKPFISCJN-UHFFFAOYSA-N 0 0 409.461 3.439 10 0 HGAERN O=C(CN1CCN(C(=O)c2cc3cn(C4CCCC4)cc3s2)CC1)N1CCCC1 ZINC000065285810 569216746 /nfs/dbraw/zinc/21/67/46/569216746.db2.gz UNPSBTSXTHMSRN-UHFFFAOYSA-N 0 0 414.575 3.198 10 0 HGAERN CCc1c(C)nc(-n2nc(C)cc2NC(=O)COc2ccc3ccccc3c2)[nH]c1=O ZINC000007422063 569237645 /nfs/dbraw/zinc/23/76/45/569237645.db2.gz WGOLSKGKDYJYJN-UHFFFAOYSA-N 0 0 417.469 3.306 10 0 HGAERN CCn1c(=O)c2c(ncn2Cc2c(F)cccc2F)n(-c2cccc(Cl)c2)c1=O ZINC000037559210 569306656 /nfs/dbraw/zinc/30/66/56/569306656.db2.gz JBQSARUBULFFRR-UHFFFAOYSA-N 0 0 416.815 3.349 10 0 HGAERN Cc1ccc(S(=O)(=O)NCCC2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000015869893 571277748 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O=C(Cc1ccc(Cl)cc1)NCc1nc(-c2ccc(N3CCOCC3)cc2)no1 ZINC000021883660 132473939 /nfs/dbraw/zinc/47/39/39/132473939.db2.gz APVFUMXFGRQKJO-UHFFFAOYSA-N 0 0 412.877 3.086 10 0 HGAERN CCNC(=O)CCC/C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C\[C@H](O)CCc1ccccc1 ZINC000043773184 521734427 /nfs/dbraw/zinc/73/44/27/521734427.db2.gz AQOKCDNYWBIDND-JBTAKJHISA-N 0 0 415.574 3.147 10 0 HGAERN COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCN1CCOCC1 ZINC000030691542 522173626 /nfs/dbraw/zinc/17/36/26/522173626.db2.gz KVCJCEKJKGLBOK-UHFFFAOYSA-N 0 0 405.878 3.299 10 0 in-man HGAERN COc1ccc(-c2cc3ccc(OC(C)=O)c(COC(C)=O)c3oc2=O)cc1OC ZINC000045919444 523119885 /nfs/dbraw/zinc/11/98/85/523119885.db2.gz FJXXUTNXYJPGMP-UHFFFAOYSA-N 0 0 412.394 3.466 10 0 HGAERN C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000020113429 524532618 /nfs/dbraw/zinc/53/26/18/524532618.db2.gz LDXRRVBFBACFSB-CRWAQTBTSA-N 0 0 422.550 3.168 10 0 HGAERN Cc1cc(=O)c(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)nn1-c1ccccc1Cl 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DQZXYFVRLQVTAG-UHFFFAOYSA-N 0 0 411.531 3.008 10 0 HGAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000032810239 525663838 /nfs/dbraw/zinc/66/38/38/525663838.db2.gz OJXXESYALAMKCB-UHFFFAOYSA-N 0 0 401.875 3.085 10 0 HGAERN Cc1ccc([C@@H]2O[C@@H]3CO[C@H](c4ccc(C)c(C)c4)O[C@H]3[C@H]([C@@H](O)CO)O2)cc1C ZINC000021985868 525863629 /nfs/dbraw/zinc/86/36/29/525863629.db2.gz YWEWWNPYDDHZDI-ZRNHHAHNSA-N 0 0 414.498 3.170 10 0 HGAERN Cc1noc(C)c1CCNC(=O)C1CCN(c2nc(C)nc3oc(C)c(C)c32)CC1 ZINC000032960170 526490842 /nfs/dbraw/zinc/49/08/42/526490842.db2.gz IIANXKDHNRHGDF-UHFFFAOYSA-N 0 0 411.506 3.328 10 0 HGAERN CCCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1 ZINC000002457801 535122844 /nfs/dbraw/zinc/12/28/44/535122844.db2.gz OVGWAZNVUFOCAW-GOSISDBHSA-N 0 0 404.264 3.173 10 0 HGAERN COc1ccc(NC(=O)CC[C@H]2CCCN(c3cc(OC)nc(OC)n3)C2)c(C)c1 ZINC000012052138 536765412 /nfs/dbraw/zinc/76/54/12/536765412.db2.gz JKRLBBVOONQIJW-MRXNPFEDSA-N 0 0 414.506 3.446 10 0 HGAERN CCS(=O)(=O)Oc1ccc(CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cc1 ZINC000004805147 559068064 /nfs/dbraw/zinc/06/80/64/559068064.db2.gz MAHDKVZAIYKDBO-UHFFFAOYSA-N 0 0 405.472 3.195 10 0 HGAERN CN1CC[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@H](O)C1 ZINC000006480846 560205726 /nfs/dbraw/zinc/20/57/26/560205726.db2.gz IFUXOVRDQZEGPB-RZAIGCCYSA-N 0 0 403.862 3.238 10 0 in-vitro HGAERN Cc1ccc(N(C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)S(C)(=O)=O)cc1 ZINC000005560582 560617672 /nfs/dbraw/zinc/61/76/72/560617672.db2.gz GGLVJKPRBFGCDW-UHFFFAOYSA-N 0 0 405.520 3.149 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(C(=O)c2cc(Cl)ccn2)CC1 ZINC000583615981 560776448 /nfs/dbraw/zinc/77/64/48/560776448.db2.gz ZJTOVDICEZVZHV-OAHLLOKOSA-N 0 0 406.870 3.138 10 0 HGAERN COc1ccc([C@]2(CC(=O)N3CCC(c4ccccc4)CC3)CC(=O)N(C)C2=O)cc1 ZINC000012051175 560887766 /nfs/dbraw/zinc/88/77/66/560887766.db2.gz JZPHEQLMEGPHRK-RUZDIDTESA-N 0 0 420.509 3.118 10 0 HGAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccncc1 ZINC000014994991 568722344 /nfs/dbraw/zinc/72/23/44/568722344.db2.gz DZTCMZYGXWSWDW-OFNKIYASSA-N 0 0 415.493 3.295 10 0 HGAERN O=C(CCc1ccccc1)N1CCN([C@@H](C(=O)N2CCCCC2)C2CCCC2)CC1 ZINC000036250048 569119137 /nfs/dbraw/zinc/11/91/37/569119137.db2.gz SBXYQQIALJDULP-XMMPIXPASA-N 0 0 411.590 3.335 10 0 HGAERN CC(=O)c1ccc(NC(=O)CN2c3ccccc3[C@@](O)(c3cccc(C)c3)C2=O)cc1 ZINC000065155049 569187906 /nfs/dbraw/zinc/18/79/06/569187906.db2.gz OZMKUFVJQVUDNA-VWLOTQADSA-N 0 0 414.461 3.419 10 0 HGAERN O=C(NCc1ccncc1)c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12 ZINC000065270867 569213439 /nfs/dbraw/zinc/21/34/39/569213439.db2.gz CCCMEGSTESSFRX-UHFFFAOYSA-N 0 0 409.449 3.023 10 0 HGAERN CC(C)c1nc(CC(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)cs1 ZINC000328602518 569416627 /nfs/dbraw/zinc/41/66/27/569416627.db2.gz BXIZDWBTGCTTKM-QGZVFWFLSA-N 0 0 417.579 3.074 10 0 HGAERN CC(C)(C)c1csc(CN2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328607372 569418878 /nfs/dbraw/zinc/41/88/78/569418878.db2.gz VYRSNPIMQBIGKS-HNNXBMFYSA-N 0 0 417.579 3.016 10 0 HGAERN O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1cc2n(n1)CCN(CC1CC1)C2=O ZINC000034811408 571313711 /nfs/dbraw/zinc/31/37/11/571313711.db2.gz FDPKBRAQHPEWSP-NRFANRHFSA-N 0 0 414.509 3.463 10 0 HGAERN CCC[C@@H](C(=O)NN1CCOCC1)n1c(Cc2ccccc2F)nc2ccccc21 ZINC000037398787 571317422 /nfs/dbraw/zinc/31/74/22/571317422.db2.gz KBJCLXRYWUKKDG-NRFANRHFSA-N 0 0 410.493 3.471 10 0 HGAERN O=C(NC[C@@H]1CCCO1)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000011772823 132350425 /nfs/dbraw/zinc/35/04/25/132350425.db2.gz QKEAQLHLJVAWLJ-IBGZPJMESA-N 0 0 406.530 3.144 10 0 HGAERN CC(=O)Nc1ccc(NC(=O)CN2c3ncccc3O[C@H](c3ccccc3)C2=O)cc1 ZINC000020512000 519722329 /nfs/dbraw/zinc/72/23/29/519722329.db2.gz ZKFYTAWDKREJGD-OAQYLSRUSA-N 0 0 416.437 3.145 10 0 HGAERN O=C(c1cn2cc(Br)cnc2n1)N1CCCC2(CC1)SCCS2 ZINC000042750360 526867069 /nfs/dbraw/zinc/86/70/69/526867069.db2.gz VUHMOOCFIKGIOT-UHFFFAOYSA-N 0 0 413.366 3.294 10 0 HGAERN O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCCc2ccccc21 ZINC000020574294 527406651 /nfs/dbraw/zinc/40/66/51/527406651.db2.gz OHTIDUVSZUXLPN-UHFFFAOYSA-N 0 0 404.401 3.170 10 0 HGAERN O=C(N[C@H]1CCCCNC1=O)c1cn2c(n1)CC[C@H](c1cccc(C(F)(F)F)c1)C2 ZINC000034898707 557480736 /nfs/dbraw/zinc/48/07/36/557480736.db2.gz UBUPQBFAGFUJMI-HOCLYGCPSA-N 0 0 420.435 3.030 10 0 HGAERN O=C1CN(Cc2cc[nH]n2)C[C@@H](OCc2cccc(F)c2)CN1CCc1ccccc1 ZINC000014743439 558667858 /nfs/dbraw/zinc/66/78/58/558667858.db2.gz ZJDUOIXNHUVCPI-HSZRJFAPSA-N 0 0 422.504 3.021 10 0 HGAERN O=C1CC[C@H]2CO[C@H](c3ccccc3)N3C(=O)CC[C@H]3CO[C@H](c3ccccc3)N12 ZINC000034781397 558783832 /nfs/dbraw/zinc/78/38/32/558783832.db2.gz IYOXEMKPHBGTAR-UWXQAFAOSA-N 0 0 406.482 3.413 10 0 HGAERN COC(=O)c1nn(-c2ccc(F)cc2)c(N)c1[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000725254648 559141316 /nfs/dbraw/zinc/14/13/16/559141316.db2.gz LOUJKCWZEJTKHX-GFCCVEGCSA-N 0 0 404.442 3.105 10 0 HGAERN COc1cccc(CN2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)c1 ZINC000014537368 559167889 /nfs/dbraw/zinc/16/78/89/559167889.db2.gz DZYTURVCIWMIQR-UHFFFAOYSA-N 0 0 416.525 3.186 10 0 HGAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(Cc2cn3c(cccc3C)n2)CC1 ZINC000583615855 560776241 /nfs/dbraw/zinc/77/62/41/560776241.db2.gz DRBRHEPHDBZPEM-GOSISDBHSA-N 0 0 411.506 3.405 10 0 HGAERN N=C1O[C@H](c2ccccc2Cl)C(NNS(=O)(=O)c2ccc(Cl)cc2)C1=O ZINC000048548148 568443056 /nfs/dbraw/zinc/44/30/56/568443056.db2.gz GRQGAULCDZYAEW-OAHLLOKOSA-N 0 0 414.270 3.295 10 0 HGAERN Cc1nn(CC(=O)N[C@H]2CCCc3ccccc32)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749907 568458380 /nfs/dbraw/zinc/45/83/80/568458380.db2.gz IMDXZXLQZPDHII-IBGZPJMESA-N 0 0 404.445 3.291 10 0 HGAERN CCc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000002929059 568726792 /nfs/dbraw/zinc/72/67/92/568726792.db2.gz YWHXWJZFKHQVIE-UHFFFAOYSA-N 0 0 405.520 3.108 10 0 HGAERN O=C(CSc1nc2c3ccccc3sc2c(=O)n1CCO)NC1CCCCC1 ZINC000002962031 568830602 /nfs/dbraw/zinc/83/06/02/568830602.db2.gz RFFAIAXQXOQCOR-UHFFFAOYSA-N 0 0 417.556 3.145 10 0 HGAERN C[NH+]1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380512 569040012 /nfs/dbraw/zinc/04/00/12/569040012.db2.gz MSGWEYIJNVADMC-NRFANRHFSA-N 0 0 422.481 3.143 10 0 HGAERN CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn(CC(=O)Nc2cccc(C)c2)c1=O ZINC000064605028 569070935 /nfs/dbraw/zinc/07/09/35/569070935.db2.gz IHTLEVXJRYKWRQ-UHFFFAOYSA-N 0 0 410.861 3.469 10 0 HGAERN CC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3cccc(F)c3)[C@@H]2C(=O)NC2CC2)cc1 ZINC000036220676 569113598 /nfs/dbraw/zinc/11/35/98/569113598.db2.gz MQTBRPAMAYWYJU-VQTJNVASSA-N 0 0 411.433 3.125 10 0 HGAERN Cc1cc(C)c(NC(=O)CN2c3ccccc3S(=O)(=O)[C@H](C)CC2=O)c(C)c1 ZINC000006806563 569260402 /nfs/dbraw/zinc/26/04/02/569260402.db2.gz ABZSPVDIMHJPKJ-MRXNPFEDSA-N 0 0 400.500 3.149 10 0 HGAERN COc1ccc2c(c1)N(C)[C@]1(N)C(=O)N(C3CCCCC3)C[C@@]21Cc1ccccc1 ZINC000032106197 569357748 /nfs/dbraw/zinc/35/77/48/569357748.db2.gz IACQVXUOJNIRGW-LOSJGSFVSA-N 0 0 405.542 3.455 10 0 HGAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccnc1Br ZINC000048545770 569358564 /nfs/dbraw/zinc/35/85/64/569358564.db2.gz NHPQHSAQTSGBAN-UHFFFAOYSA-N 0 0 409.280 3.205 10 0 HGAERN CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(CC(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000328604217 569417358 /nfs/dbraw/zinc/41/73/58/569417358.db2.gz IZMWUMLJSJIFJS-INIZCTEOSA-N 0 0 411.550 3.227 10 0 HGAERN CN(C)c1ccc(-c2cncc(C(=O)N3CCC[C@H](c4n[nH]cc4C(N)=O)C3)c2)cc1 ZINC000328604411 569417367 /nfs/dbraw/zinc/41/73/67/569417367.db2.gz JPKZPNDWHWSVLF-INIZCTEOSA-N 0 0 418.501 3.441 10 0 HGAERN