smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1c(Cl)cc(Cl)cc1CNCCc1ccc(S(N)(=O)=O)cc1 ZINC000020930204 558424174 /nfs/dbraw/zinc/42/41/74/558424174.db2.gz YHDVAROOIJKLQL-UHFFFAOYSA-N 0 3 417.358 3.762 10 0 HHAEHN CCOc1cccc(CNCCN2CCOCC2)c1OCc1ccc(Cl)cc1 ZINC000022937163 558527418 /nfs/dbraw/zinc/52/74/18/558527418.db2.gz OXKJUSYJQMPOJR-UHFFFAOYSA-N 0 3 404.938 3.740 10 0 HHAEHN CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)OCc3ccccc3)CC2)CC1 ZINC000669371049 569039202 /nfs/dbraw/zinc/03/92/02/569039202.db2.gz RYZOOKFINUWPSP-UHFFFAOYSA-N 0 3 417.550 3.777 10 0 HHAEHN CC(C)c1nc2sc3c(c2c(N2CCN(CCN(C)C)CC2)n1)CCCCC3 ZINC000035893006 569065054 /nfs/dbraw/zinc/06/50/54/569065054.db2.gz CBBVLCSVENXUKP-UHFFFAOYSA-N 0 3 401.624 3.767 10 0 HHAEHN COc1cc(Cl)cc(CNCCCN2CCOCC2)c1OCc1ccccc1 ZINC000020477829 558374557 /nfs/dbraw/zinc/37/45/57/558374557.db2.gz PZNQFYBPIFYINW-UHFFFAOYSA-N 0 3 404.938 3.740 10 0 HHAEHN CC[C@@H](C)N(Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000104971815 560858704 /nfs/dbraw/zinc/85/87/04/560858704.db2.gz UQLCCVFNIWPERL-IEBWSBKVSA-N 0 3 403.519 3.753 10 0 HHAEHN Cc1c2cc(CNC(=O)C[C@@H]3CN(C)CCN3C)ccc2[nH]c1-c1ccccc1F ZINC000043154235 525951132 /nfs/dbraw/zinc/95/11/32/525951132.db2.gz VZZIQFSVKOXMNT-GOSISDBHSA-N 0 3 408.521 3.535 10 0 HHAEHN O=C(NC1CC1)c1cn(CC[C@H]2CCCCN2Cc2ccccc2C(F)(F)F)nn1 ZINC000012455877 568753713 /nfs/dbraw/zinc/75/37/13/568753713.db2.gz FLDOVAQUPFADFO-QGZVFWFLSA-N 0 3 421.467 3.634 10 0 HHAEHN C[C@H]1CCCCN1CCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460770 569038176 /nfs/dbraw/zinc/03/81/76/569038176.db2.gz BOIALFKIJBAZAU-SFHVURJKSA-N 0 3 424.545 3.572 10 0 HHAEHN C[C@@H]1CCCCN1CCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460767 569038192 /nfs/dbraw/zinc/03/81/92/569038192.db2.gz BOIALFKIJBAZAU-GOSISDBHSA-N 0 3 424.545 3.572 10 0 HHAEHN Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N(C)CCc4ccccn4)C3)[nH]n2)s1 ZINC000011664631 558268281 /nfs/dbraw/zinc/26/82/81/558268281.db2.gz BHELGZQHEJFYLK-GOSISDBHSA-N 0 3 409.559 3.621 10 0 HHAEHN CC(C)CCN1C(=O)N(CC(C)C)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 ZINC000014743743 560759236 /nfs/dbraw/zinc/75/92/36/560759236.db2.gz VEAXTJJBVODIOC-UHFFFAOYSA-N 0 3 401.551 3.693 10 0 HHAEHN CCOc1cc(CNCCOCCO)cc(Br)c1OCc1ccccc1 ZINC000010435676 568416348 /nfs/dbraw/zinc/41/63/48/568416348.db2.gz SCXDFNNQYZUTLE-UHFFFAOYSA-N 0 3 424.335 3.525 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2N ZINC000725259996 559163974 /nfs/dbraw/zinc/16/39/74/559163974.db2.gz LQPOPPMJHPTBSZ-ZHRRBRCNSA-N 0 3 404.507 3.804 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)[C@H](N)C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260820 559165730 /nfs/dbraw/zinc/16/57/30/559165730.db2.gz XEDIJVLAFJTELA-OPAMFIHVSA-N 0 3 404.507 3.804 10 0 HHAEHN COc1cccc(CNCCOCCO)c1OCc1ccc(Cl)cc1Cl ZINC000010435657 568416354 /nfs/dbraw/zinc/41/63/54/568416354.db2.gz SSBDJTPKSXJSJU-UHFFFAOYSA-N 0 3 400.302 3.680 10 0 HHAEHN COc1ccc(/C=C2\Sc3ccc(C(=O)NCCN4CCCC4)cc3NC2=O)cc1 ZINC000033686280 523430970 /nfs/dbraw/zinc/43/09/70/523430970.db2.gz DNFDEEKAWODGRF-STZFKDTASA-N 0 3 423.538 3.606 10 0 HHAEHN O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccn3-c3cccnc3)N3CCC[C@@]123 ZINC000014981158 558691611 /nfs/dbraw/zinc/69/16/11/558691611.db2.gz BQDYVKBBHIKWQO-NOOLENRPSA-N 0 3 424.548 3.778 10 0 HHAEHN Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@H](C)O)C(C)C)c1 ZINC000248025465 559259997 /nfs/dbraw/zinc/25/99/97/559259997.db2.gz NZFDXCJNOZNJFR-GHTZIAJQSA-N 0 3 416.587 3.653 10 0 HHAEHN Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](C)O)C(C)C)c1 ZINC000036309464 569129964 /nfs/dbraw/zinc/12/99/64/569129964.db2.gz NZFDXCJNOZNJFR-NQIIRXRSSA-N 0 3 416.587 3.653 10 0 HHAEHN C[C@H]1CN(CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)Cc2ccccc2O1 ZINC000039364935 966492212 /nfs/dbraw/zinc/49/22/12/966492212.db2.gz YBYYNOVPGPMZQP-ICSRJNTNSA-N 0 3 418.541 3.942 10 0 HHAEHN CCOc1cccc(CNCCCN2CCOCC2)c1OCc1ccccc1F ZINC000013736304 558588602 /nfs/dbraw/zinc/58/86/02/558588602.db2.gz DHXNDEPZNCGLIC-UHFFFAOYSA-N 0 3 402.510 3.615 10 0 HHAEHN O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1 ZINC000013452450 558827281 /nfs/dbraw/zinc/82/72/81/558827281.db2.gz QPOLRENOYJQNEP-UHFFFAOYSA-N 0 3 406.505 3.974 10 0 HHAEHN Cc1ccsc1C(=O)[C@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000020211419 568594385 /nfs/dbraw/zinc/59/43/85/568594385.db2.gz VVMWDXCBMMIIKH-SFHVURJKSA-N 0 3 409.555 3.949 10 0 HHAEHN CCN1CCN(CCCNC(=O)c2cc3c(s2)c2ccccc2nc3Cl)CC1 ZINC000020286139 568596985 /nfs/dbraw/zinc/59/69/85/568596985.db2.gz PFRLLHCUYFKAJE-UHFFFAOYSA-N 0 3 416.978 3.860 10 0 HHAEHN COc1ccccc1[C@@H](CC(=O)NCCN1CCCC1)c1cn(C)c2ccccc12 ZINC000006724770 569100774 /nfs/dbraw/zinc/10/07/74/569100774.db2.gz IUSKKUYODGMBPO-OAQYLSRUSA-N 0 3 405.542 3.921 10 0 HHAEHN CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccc(F)c(F)c2)CN1Cc1ccc(Cl)cc1 ZINC000032578137 519714879 /nfs/dbraw/zinc/71/48/79/519714879.db2.gz MLNPKUWUFOLHMN-NQIIRXRSSA-N 0 3 421.919 3.876 10 0 HHAEHN O=C(Nc1ccc(-n2cccn2)cc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000019788966 527147520 /nfs/dbraw/zinc/14/75/20/527147520.db2.gz QSDNBDLHIBLQIL-UHFFFAOYSA-N 0 3 402.498 3.658 10 0 HHAEHN COc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873894 558418342 /nfs/dbraw/zinc/41/83/42/558418342.db2.gz JRFQUOPRPOPVDJ-UHFFFAOYSA-N 0 3 407.352 3.996 10 0 HHAEHN COc1ccc(CCNCc2cc(Br)cc(OC)c2OC)cc1OC ZINC000020933715 558424382 /nfs/dbraw/zinc/42/43/82/558424382.db2.gz DSQOVKBRJDQJJK-UHFFFAOYSA-N 0 3 410.308 3.816 10 0 HHAEHN COc1cc(CNC[C@H](O)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731447 558586772 /nfs/dbraw/zinc/58/67/72/558586772.db2.gz CGEAQXOTEJGROH-QFIPXVFZSA-N 0 3 420.509 3.844 10 0 HHAEHN COc1cc(CNCCOCCO)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000010436173 568416246 /nfs/dbraw/zinc/41/62/46/568416246.db2.gz IZWGETYTBIJIPO-UHFFFAOYSA-N 0 3 400.302 3.680 10 0 HHAEHN COc1cc(CNCCOCCO)ccc1OCc1ccc(Cl)cc1Cl ZINC000010435649 568416321 /nfs/dbraw/zinc/41/63/21/568416321.db2.gz DLMJNVAICFNXRO-UHFFFAOYSA-N 0 3 400.302 3.680 10 0 HHAEHN O=C(COc1ccccc1)Nc1ccc(N2CCCN(Cc3ccccc3)CC2)nc1 ZINC000034681986 571313585 /nfs/dbraw/zinc/31/35/85/571313585.db2.gz UYRWAVOYPNEHRA-UHFFFAOYSA-N 0 3 416.525 3.811 10 0 HHAEHN Cc1ccc(COc2ccccc2CNCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000020873633 558418386 /nfs/dbraw/zinc/41/83/86/558418386.db2.gz CSUAMGKRCVYIJE-UHFFFAOYSA-N 0 3 410.539 3.554 10 0 HHAEHN COc1cc(CNCCOCCO)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000010435703 568416312 /nfs/dbraw/zinc/41/63/12/568416312.db2.gz QPJQYNWWBNAIHM-UHFFFAOYSA-N 0 3 400.302 3.680 10 0 HHAEHN O=C(c1ccc2c(c1)CC(=O)N2Cc1ccccc1)N1CCN(C2CCCCC2)CC1 ZINC000096386230 568694065 /nfs/dbraw/zinc/69/40/65/568694065.db2.gz PLSBPYXRRIMBIO-UHFFFAOYSA-N 0 3 417.553 3.866 10 0 HHAEHN O=C(NC1CC1)c1cn(CC[C@@H]2CCCCN2Cc2ccccc2C(F)(F)F)nn1 ZINC000012455879 568753723 /nfs/dbraw/zinc/75/37/23/568753723.db2.gz FLDOVAQUPFADFO-KRWDZBQOSA-N 0 3 421.467 3.634 10 0 HHAEHN Cc1cc(Br)ccc1-c1ccc(CNCCCSc2nnnn2C)o1 ZINC000020875987 558419107 /nfs/dbraw/zinc/41/91/07/558419107.db2.gz ATCZGTFFEGPYHV-UHFFFAOYSA-N 0 3 422.352 3.813 10 0 HHAEHN Cc1ccc(-c2ccc(CNCCc3ccc(S(N)(=O)=O)cc3)o2)cc1Cl ZINC000020876614 558419338 /nfs/dbraw/zinc/41/93/38/558419338.db2.gz VJTUWYZCSIFWQI-UHFFFAOYSA-N 0 3 404.919 3.888 10 0 HHAEHN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C[C@H](O)c2ccccc2)C1 ZINC000583623640 560776554 /nfs/dbraw/zinc/77/65/54/560776554.db2.gz FZUBTUAAHAMJTP-REWPJTCUSA-N 0 3 418.541 3.535 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2N ZINC000725259990 559163991 /nfs/dbraw/zinc/16/39/91/559163991.db2.gz LQPOPPMJHPTBSZ-AOMKIAJQSA-N 0 3 404.507 3.804 10 0 HHAEHN COCc1cc([C@@H]2C[C@H]3CN(c4cccc(OC)c4)C(=O)[C@]34CCCN24)ccc1OC ZINC000014976290 568505851 /nfs/dbraw/zinc/50/58/51/568505851.db2.gz UMITYNODAYRZOE-JTJYXVOQSA-N 0 3 422.525 3.793 10 0 HHAEHN Cc1ccsc1C(=O)[C@@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000020211416 568594407 /nfs/dbraw/zinc/59/44/07/568594407.db2.gz VVMWDXCBMMIIKH-GOSISDBHSA-N 0 3 409.555 3.949 10 0 HHAEHN COc1ccccc1[C@H](CC(=O)NCCN1CCCC1)c1cn(C)c2ccccc12 ZINC000006724769 569100771 /nfs/dbraw/zinc/10/07/71/569100771.db2.gz IUSKKUYODGMBPO-NRFANRHFSA-N 0 3 405.542 3.921 10 0 HHAEHN C[C@@H]1CN(CCC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)Cc2ccccc2O1 ZINC000039364933 966492442 /nfs/dbraw/zinc/49/24/42/966492442.db2.gz YBYYNOVPGPMZQP-QUCCMNQESA-N 0 3 418.541 3.942 10 0 HHAEHN C[C@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O ZINC000011689014 132349099 /nfs/dbraw/zinc/34/90/99/132349099.db2.gz SDAMYSWGWHXMRT-MRXNPFEDSA-N 0 3 422.504 3.781 10 0 in-vivo HHAEHN COCCNC(=O)[C@@H]1C[C@H](c2ccc(F)c(C)c2)CN(Cc2ccc(F)cc2)C1 ZINC000034716621 557430126 /nfs/dbraw/zinc/43/01/26/557430126.db2.gz SQWMDPAATFBRAD-VQTJNVASSA-N 0 3 402.485 3.642 10 0 HHAEHN OCCOCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000010435678 568416285 /nfs/dbraw/zinc/41/62/85/568416285.db2.gz FZEKBCSUBUKJQX-UHFFFAOYSA-N 0 3 414.727 3.780 10 0 HHAEHN COc1cc2c(cc1OC)[C@@H]1C[C@H](OC(=O)[C@H](N)C(C)C)[C@@H](CC(C)C)CN1CC2 ZINC000197586718 568500834 /nfs/dbraw/zinc/50/08/34/568500834.db2.gz GEJDGVNQKABXKG-QUZFRVLNSA-N 0 3 418.578 3.564 10 0 HHAEHN CC[C@@H](C)N(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036095817 569090082 /nfs/dbraw/zinc/09/00/82/569090082.db2.gz UQLCCVFNIWPERL-MJGOQNOKSA-N 0 3 403.519 3.753 10 0 HHAEHN COc1ccc(CN(Cc2ccccc2)C[C@@H](O)COCc2ccco2)cc1OC ZINC000036095762 569090091 /nfs/dbraw/zinc/09/00/91/569090091.db2.gz DGCYMEZZAINVCA-OAQYLSRUSA-N 0 3 411.498 3.877 10 0 HHAEHN Cc1ccc(COc2ccc(Cl)cc2CNCCSc2nnnn2C)cc1 ZINC000020875140 558418927 /nfs/dbraw/zinc/41/89/27/558418927.db2.gz MXZRDJJPYAUXPO-UHFFFAOYSA-N 0 3 403.939 3.633 10 0 HHAEHN Cc1cc(-c2ccc(CNCCCSc3nnnn3C)o2)ccc1Br ZINC000020875865 558419197 /nfs/dbraw/zinc/41/91/97/558419197.db2.gz QSPBIUHMQLUDDO-UHFFFAOYSA-N 0 3 422.352 3.813 10 0 HHAEHN OCCOCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730769 558586492 /nfs/dbraw/zinc/58/64/92/558586492.db2.gz KPSKEAQQKYCHSH-UHFFFAOYSA-N 0 3 419.113 3.570 10 0 HHAEHN O=C(NCCN1CCCCCC1)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000065080025 558607400 /nfs/dbraw/zinc/60/74/00/558607400.db2.gz RPROXUFYOSSLNX-UHFFFAOYSA-N 0 3 424.545 3.574 10 0 HHAEHN COc1ccccc1OCCNC[C@H](O)COc1cccc2c1c1ccccc1n2C ZINC000077302690 559000947 /nfs/dbraw/zinc/00/09/47/559000947.db2.gz ZMWFMBMUJFZLJP-SFHVURJKSA-N 0 3 420.509 3.748 10 0 in-vitro HHAEHN CC(C)(C)OC(=O)c1cc2c(cc1F)[C@H](N)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258856 559162261 /nfs/dbraw/zinc/16/22/61/559162261.db2.gz ABNZMCACJQKWJZ-ZHRRBRCNSA-N 0 3 422.497 3.943 10 0 HHAEHN CC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCN(C(C)C)CC2)OC1=O ZINC000020581621 520803678 /nfs/dbraw/zinc/80/36/78/520803678.db2.gz QQHAZTQGVVIJBB-UHFFFAOYSA-N 0 3 419.525 3.727 10 0 HHAEHN COc1ccc(C2=CCN(CCCc3nc4c(OC)cccc4c(=O)[nH]3)CC2)cc1 ZINC000045817609 523874056 /nfs/dbraw/zinc/87/40/56/523874056.db2.gz SFBCZENXFMHWBS-UHFFFAOYSA-N 0 3 405.498 3.662 10 0 HHAEHN COc1cccc(CN2CCC[C@]3(CCN(C(=O)c4noc5c4CCCC5)C3)C2)c1 ZINC000011661847 558265630 /nfs/dbraw/zinc/26/56/30/558265630.db2.gz DNQOBGOGQMJTLG-DEOSSOPVSA-N 0 3 409.530 3.690 10 0 HHAEHN CN(Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1)Cc1cccnc1 ZINC000015067489 962645254 /nfs/dbraw/zinc/64/52/54/962645254.db2.gz VNRAMDMDZKZKLP-RUZDIDTESA-N 0 3 417.553 3.512 10 0 HHAEHN CCCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020925646 558423748 /nfs/dbraw/zinc/42/37/48/558423748.db2.gz UVTVCQMHEIZPLP-UHFFFAOYSA-N 0 3 403.939 3.986 10 0 HHAEHN O=C(Nc1ccnn1C1CCN(Cc2ccc3ccccc3n2)CC1)c1cccnc1 ZINC000012431585 568722348 /nfs/dbraw/zinc/72/23/48/568722348.db2.gz QZQRAIQQKJIJEA-UHFFFAOYSA-N 0 3 412.497 3.916 10 0 HHAEHN CC[C@H](C)N(Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000169681695 569127741 /nfs/dbraw/zinc/12/77/41/569127741.db2.gz UQLCCVFNIWPERL-PKOBYXMFSA-N 0 3 403.519 3.753 10 0 HHAEHN COc1ccccc1OCCNC[C@@H](O)COc1cccc2c1c1ccccc1n2C ZINC000077302686 559000971 /nfs/dbraw/zinc/00/09/71/559000971.db2.gz ZMWFMBMUJFZLJP-GOSISDBHSA-N 0 3 420.509 3.748 10 0 in-vitro HHAEHN COC(=O)c1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCCN24)cc1 ZINC000011815208 559260333 /nfs/dbraw/zinc/26/03/33/559260333.db2.gz YWOIDTJRYDFLCK-HWBMXIPRSA-N 0 3 404.510 3.720 10 0 HHAEHN S=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc21)Nc1ccccc1 ZINC000008623257 291260289 /nfs/dbraw/zinc/26/02/89/291260289.db2.gz IWUNHCQYRXSHDE-TUNNFDKTSA-N 0 3 406.599 3.746 10 0 HHAEHN COCCNC(=O)[C@H]1C[C@@H](c2ccc(F)c(C)c2)CN(Cc2ccc(F)cc2)C1 ZINC000034716618 557430208 /nfs/dbraw/zinc/43/02/08/557430208.db2.gz SQWMDPAATFBRAD-UXHICEINSA-N 0 3 402.485 3.642 10 0 HHAEHN COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4noc5c4CCCC5)C3)C2)c1 ZINC000011661848 558265636 /nfs/dbraw/zinc/26/56/36/558265636.db2.gz DNQOBGOGQMJTLG-XMMPIXPASA-N 0 3 409.530 3.690 10 0 HHAEHN COc1ccc(CCN(C)[C@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC ZINC000012431712 558406156 /nfs/dbraw/zinc/40/61/56/558406156.db2.gz YNYYUONZLSZYLZ-SFHVURJKSA-N 0 3 415.534 3.594 10 0 HHAEHN COc1c(Cl)cc(CNCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020928537 558423966 /nfs/dbraw/zinc/42/39/66/558423966.db2.gz BTDHHIPWNWRTGZ-UHFFFAOYSA-N 0 3 410.330 3.860 10 0 HHAEHN CCCON1C(=O)C[C@@H](C(=O)OC)C12CCN(Cc1ccc(C(C)C)cc1)CC2 ZINC000072126540 558503033 /nfs/dbraw/zinc/50/30/33/558503033.db2.gz GRDNEBVMVHMXEV-FQEVSTJZSA-N 0 3 402.535 3.508 10 0 HHAEHN CCOc1cccc(CNCCCN2CCCC2=O)c1OCc1ccccc1F ZINC000013728099 558585441 /nfs/dbraw/zinc/58/54/41/558585441.db2.gz OMCXQDCJIXSGMH-UHFFFAOYSA-N 0 3 400.494 3.906 10 0 HHAEHN CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2N ZINC000725260131 559164338 /nfs/dbraw/zinc/16/43/38/559164338.db2.gz NBSPBPVIFJPEAL-NYHFZMIOSA-N 0 3 422.497 3.943 10 0 HHAEHN Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C[C@H](C)O)C(C)C)c1 ZINC000105004301 560859541 /nfs/dbraw/zinc/85/95/41/560859541.db2.gz NZFDXCJNOZNJFR-RXVVDRJESA-N 0 3 416.587 3.653 10 0 HHAEHN COCCNC(=O)c1cccc(OC2CCN([C@@H](C)Cc3ccccc3F)CC2)c1 ZINC000012297617 568463007 /nfs/dbraw/zinc/46/30/07/568463007.db2.gz ZRROQGBPSYSOHV-SFHVURJKSA-N 0 3 414.521 3.676 10 0 HHAEHN Cc1ccc(COc2ccc(Br)cc2CNCCN2CCOCC2)cc1 ZINC000020874620 558418624 /nfs/dbraw/zinc/41/86/24/558418624.db2.gz IGIWBTJXZSYYEZ-UHFFFAOYSA-N 0 3 419.363 3.758 10 0 HHAEHN O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1C1Cc2ccccc2C1 ZINC000015004951 558698771 /nfs/dbraw/zinc/69/87/71/558698771.db2.gz FOLMCVDBOBSELU-KNQAVFIVSA-N 0 3 418.566 3.544 10 0 HHAEHN Cc1cccc(N2CCN(CCCN3CCN(c4ccc(Cl)cc4)CC3)CC2)c1 ZINC000001664024 132247367 /nfs/dbraw/zinc/24/73/67/132247367.db2.gz SEWDRIZLGRHSGK-UHFFFAOYSA-N 0 3 413.009 3.983 10 0 HHAEHN Cc1c2cc(CNC(=O)C[C@H]3CN(C)CCN3C)ccc2[nH]c1-c1ccccc1F ZINC000023375519 558554835 /nfs/dbraw/zinc/55/48/35/558554835.db2.gz VZZIQFSVKOXMNT-SFHVURJKSA-N 0 3 408.521 3.535 10 0 HHAEHN COc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731443 558586728 /nfs/dbraw/zinc/58/67/28/558586728.db2.gz CGEAQXOTEJGROH-JOCHJYFZSA-N 0 3 420.509 3.844 10 0 HHAEHN CCN1C(=O)N(CCc2ccccc2)C2(CCN(CCc3ccccc3)CC2)C1=O ZINC000014531306 558656019 /nfs/dbraw/zinc/65/60/19/558656019.db2.gz AFWGAZYZJNJMCY-UHFFFAOYSA-N 0 3 405.542 3.591 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)[C@@H](N)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260817 559165759 /nfs/dbraw/zinc/16/57/59/559165759.db2.gz XEDIJVLAFJTELA-AOMKIAJQSA-N 0 3 404.507 3.804 10 0 HHAEHN OCCOCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000010435681 568416309 /nfs/dbraw/zinc/41/63/09/568416309.db2.gz JIPYQGDUFBMUAY-UHFFFAOYSA-N 0 3 414.727 3.780 10 0 HHAEHN OCCOCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000010436402 568416327 /nfs/dbraw/zinc/41/63/27/568416327.db2.gz ZVNFXGKHLFETOT-UHFFFAOYSA-N 0 3 414.727 3.780 10 0 HHAEHN CC[C@@H](C)N(CCNC(=O)Cn1ncc2c1-c1cc(C)ccc1CC2)Cc1ccco1 ZINC000006724391 569041487 /nfs/dbraw/zinc/04/14/87/569041487.db2.gz VODIDTFIIWNURP-LJQANCHMSA-N 0 3 420.557 3.967 10 0 HHAEHN CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C ZINC000004216763 568879137 /nfs/dbraw/zinc/87/91/37/568879137.db2.gz IMYHGORQCPYVBZ-NLFFAJNJSA-N 0 3 408.542 3.926 10 0 in-man HHAEHN COc1ccc(CN2CC[C@H]3CC(=O)N(Cc4ccc5c(c4)OCO5)CC[C@H]3C2)cc1 ZINC000015673151 291255019 /nfs/dbraw/zinc/25/50/19/291255019.db2.gz XDKBPCQXMZFFFN-SFTDATJTSA-N 0 3 422.525 3.685 10 0 biogenic HHAEHN CC(=O)c1ccc(NC(=O)C2=C(C)C(=O)OC23CCN(Cc2ccccc2)CC3)cc1 ZINC000065314765 558259603 /nfs/dbraw/zinc/25/96/03/558259603.db2.gz WAWXJNPKOOZKSM-UHFFFAOYSA-N 0 3 418.493 3.736 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2N ZINC000725259992 559164012 /nfs/dbraw/zinc/16/40/12/559164012.db2.gz LQPOPPMJHPTBSZ-KSFYIVLOSA-N 0 3 404.507 3.804 10 0 HHAEHN CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2N ZINC000725260130 559164329 /nfs/dbraw/zinc/16/43/29/559164329.db2.gz NBSPBPVIFJPEAL-IVZQSRNASA-N 0 3 422.497 3.943 10 0 HHAEHN O=C(NCCN1CCCC1)c1cn2cc(-c3cccc(C(F)(F)F)c3)ccc2n1 ZINC000034831022 571313678 /nfs/dbraw/zinc/31/36/78/571313678.db2.gz WDVITRKVWMMCBE-UHFFFAOYSA-N 0 3 402.420 3.846 10 0 HHAEHN CCN(CCN(C)C)C(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2 ZINC000021915328 571315287 /nfs/dbraw/zinc/31/52/87/571315287.db2.gz MHPXNHFDDAYPQW-UHFFFAOYSA-N 0 3 408.546 3.547 10 0 HHAEHN COCCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)CN(Cc2ccc(F)cc2)C1 ZINC000034716620 557430188 /nfs/dbraw/zinc/43/01/88/557430188.db2.gz SQWMDPAATFBRAD-WOJBJXKFSA-N 0 3 402.485 3.642 10 0 HHAEHN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2cccs2)CC1 ZINC000003620792 557494958 /nfs/dbraw/zinc/49/49/58/557494958.db2.gz JBZRLYJWUZOCQL-UHFFFAOYSA-N 0 3 400.544 3.741 10 0 in-vitro HHAEHN COc1ccccc1N1C[C@@H]2C[C@@H](c3cccc(-n4cccn4)c3)N3CCC[C@@]23C1=O ZINC000014980013 962617589 /nfs/dbraw/zinc/61/75/89/962617589.db2.gz RDWOPORVVZFHCH-JTJYXVOQSA-N 0 3 414.509 3.823 10 0 HHAEHN COc1ccc2c(CN(Cc3ccccc3OC)C3CCN(C)CC3)cc(=O)oc2c1 ZINC000020352984 558356862 /nfs/dbraw/zinc/35/68/62/558356862.db2.gz AUENUDVNOOKZQU-UHFFFAOYSA-N 0 3 422.525 3.907 10 0 HHAEHN COc1cc(C(=O)N(C)[C@@H]2CCCN(C3Cc4ccccc4C3)C2)c2ccccc2n1 ZINC000012300478 558370396 /nfs/dbraw/zinc/37/03/96/558370396.db2.gz DKORMEMWJBLSPQ-HXUWFJFHSA-N 0 3 415.537 3.947 10 0 HHAEHN CCOc1cccc(CNCCN2CCOCC2)c1OCc1ccccc1Cl ZINC000022937101 558527524 /nfs/dbraw/zinc/52/75/24/558527524.db2.gz PRYHPMFQJYLEBQ-UHFFFAOYSA-N 0 3 404.938 3.740 10 0 HHAEHN O=C(CCC1CCN(Cc2ccc3nonc3c2)CC1)N1CCc2ccccc2C1 ZINC000015063557 568749104 /nfs/dbraw/zinc/74/91/04/568749104.db2.gz GMVFEWNUTRCXGT-UHFFFAOYSA-N 0 3 404.514 3.800 10 0 HHAEHN Cn1c2ncccc2nc1-c1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1 ZINC000065172657 569189827 /nfs/dbraw/zinc/18/98/27/569189827.db2.gz LWBSGUBQWJFUTQ-UHFFFAOYSA-N 0 3 403.530 3.726 10 0 HHAEHN Cn1cc([C@H]2[C@H](CNCc3ccccc3OCC3CC3)CC(=O)N2C(C)(C)C)cn1 ZINC000328606793 569418534 /nfs/dbraw/zinc/41/85/34/569418534.db2.gz TVNXVEBBCXEZNZ-WMZHIEFXSA-N 0 3 410.562 3.687 10 0 HHAEHN Cc1ccc(-c2cc(C(=O)N3CCC[C@H](N(C)CCc4ccccn4)C3)[nH]n2)s1 ZINC000011664630 558268329 /nfs/dbraw/zinc/26/83/29/558268329.db2.gz BHELGZQHEJFYLK-SFHVURJKSA-N 0 3 409.559 3.621 10 0 HHAEHN CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@@H]2N ZINC000725260132 559164078 /nfs/dbraw/zinc/16/40/78/559164078.db2.gz NBSPBPVIFJPEAL-OYHNWAKOSA-N 0 3 422.497 3.943 10 0 HHAEHN COC(=O)Cn1cc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)c2ccccc21 ZINC000012308536 568464857 /nfs/dbraw/zinc/46/48/57/568464857.db2.gz FMKFMRFALLTXPD-FQEVSTJZSA-N 0 3 415.497 3.562 10 0 HHAEHN CC[C@H](C)N(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036095818 569090051 /nfs/dbraw/zinc/09/00/51/569090051.db2.gz UQLCCVFNIWPERL-HKUYNNGSSA-N 0 3 403.519 3.753 10 0 HHAEHN CCCOc1ccc(Cl)cc1CNCCSc1nnnn1-c1ccccc1 ZINC000020928975 558423904 /nfs/dbraw/zinc/42/39/04/558423904.db2.gz IAMWKGQVJUZJMT-UHFFFAOYSA-N 0 3 403.939 3.986 10 0 HHAEHN COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875014 558418841 /nfs/dbraw/zinc/41/88/41/558418841.db2.gz IEZKTGPQENIDSJ-UHFFFAOYSA-N 0 3 404.938 3.658 10 0 HHAEHN CC(C)(C)OC(=O)c1cc(F)c2c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2N ZINC000725260133 559164106 /nfs/dbraw/zinc/16/41/06/559164106.db2.gz NBSPBPVIFJPEAL-QRQCRPRQSA-N 0 3 422.497 3.943 10 0 HHAEHN COC1(c2nc(-c3ccccn3)no2)CCN(Cc2cccc(OC(F)F)c2)CC1 ZINC000225839572 568782980 /nfs/dbraw/zinc/78/29/80/568782980.db2.gz CCCQKFGHARTJLY-UHFFFAOYSA-N 0 3 416.428 3.871 10 0 HHAEHN COC1(c2nc(-c3ccccn3)no2)CCN(Cc2ccc(OC(F)F)cc2)CC1 ZINC000520620887 569044177 /nfs/dbraw/zinc/04/41/77/569044177.db2.gz PQQFJANZJJGEFD-UHFFFAOYSA-N 0 3 416.428 3.871 10 0 HHAEHN COc1ccc(CN(Cc2ccccc2)C[C@H](O)COCc2ccco2)cc1OC ZINC000036095761 569090060 /nfs/dbraw/zinc/09/00/60/569090060.db2.gz DGCYMEZZAINVCA-NRFANRHFSA-N 0 3 411.498 3.877 10 0 HHAEHN Cc1cccc(N2CCN(CCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1 ZINC000001664023 132247452 /nfs/dbraw/zinc/24/74/52/132247452.db2.gz LNQXINFPONPJPB-UHFFFAOYSA-N 0 3 413.009 3.983 10 0 HHAEHN CCCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020933437 558424422 /nfs/dbraw/zinc/42/44/22/558424422.db2.gz LRZVVHDSHLRZJU-UHFFFAOYSA-N 0 3 413.547 3.732 10 0 HHAEHN CC(C)(C)OC(=O)c1cc2c(cc1F)[C@@H](N)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258845 559162112 /nfs/dbraw/zinc/16/21/12/559162112.db2.gz ABNZMCACJQKWJZ-AOMKIAJQSA-N 0 3 422.497 3.943 10 0 HHAEHN CC(C)(C)OC(=O)c1cc2c(cc1F)[C@H](N)C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258854 559162282 /nfs/dbraw/zinc/16/22/82/559162282.db2.gz ABNZMCACJQKWJZ-OPAMFIHVSA-N 0 3 422.497 3.943 10 0 HHAEHN COc1cc(CNCCOCCO)cc(Cl)c1OCc1ccccc1Cl ZINC000010435704 568416343 /nfs/dbraw/zinc/41/63/43/568416343.db2.gz JKLIWKAIYIPYSK-UHFFFAOYSA-N 0 3 400.302 3.680 10 0 HHAEHN COCCNC(=O)c1cccc(OC2CCN([C@H](C)Cc3ccccc3F)CC2)c1 ZINC000012297618 568462931 /nfs/dbraw/zinc/46/29/31/568462931.db2.gz ZRROQGBPSYSOHV-GOSISDBHSA-N 0 3 414.521 3.676 10 0 HHAEHN COc1cc(C(=O)N(C)[C@H]2CCCN(C3Cc4ccccc4C3)C2)c2ccccc2n1 ZINC000012300479 558370287 /nfs/dbraw/zinc/37/02/87/558370287.db2.gz DKORMEMWJBLSPQ-FQEVSTJZSA-N 0 3 415.537 3.947 10 0 HHAEHN CC(C)(C)OC(=O)c1cc2c(cc1F)[C@@H](N)C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725258852 559162296 /nfs/dbraw/zinc/16/22/96/559162296.db2.gz ABNZMCACJQKWJZ-KSFYIVLOSA-N 0 3 422.497 3.943 10 0 HHAEHN CC[C@H](C)N(CCNC(=O)Cn1ncc2c1-c1cc(C)ccc1CC2)Cc1ccco1 ZINC000006724396 569041511 /nfs/dbraw/zinc/04/15/11/569041511.db2.gz VODIDTFIIWNURP-IBGZPJMESA-N 0 3 420.557 3.967 10 0 HHAEHN CN(Cc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1)Cc1cccnc1 ZINC000015067486 962645037 /nfs/dbraw/zinc/64/50/37/962645037.db2.gz VNRAMDMDZKZKLP-VWLOTQADSA-N 0 3 417.553 3.512 10 0 HHAEHN CCCON1C(=O)C[C@H](C(=O)OC)C12CCN(Cc1ccc(C(C)C)cc1)CC2 ZINC000072126539 558502908 /nfs/dbraw/zinc/50/29/08/558502908.db2.gz GRDNEBVMVHMXEV-HXUWFJFHSA-N 0 3 402.535 3.508 10 0 HHAEHN COc1ccc(CCN2C(=O)CC[C@@H]3CN(C/C=C/c4ccco4)CC[C@@H]32)cc1OC ZINC000014992125 558694748 /nfs/dbraw/zinc/69/47/48/558694748.db2.gz CUVIFGFAZQZYHF-MWAHVKNJSA-N 0 3 424.541 3.866 10 0 HHAEHN O=C(Cc1cccs1)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000065265669 558734281 /nfs/dbraw/zinc/73/42/81/558734281.db2.gz VJILOHWLVSYVQV-UHFFFAOYSA-N 0 3 409.559 3.735 10 0 HHAEHN COc1ccc(NC(=O)c2ccc(SCCN3CCCCC3)nc2)cc1OC ZINC000033274467 558763790 /nfs/dbraw/zinc/76/37/90/558763790.db2.gz GXUBRRSLVMFQCJ-UHFFFAOYSA-N 0 3 401.532 3.929 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C1)C[C@H]2N ZINC000725259994 559163943 /nfs/dbraw/zinc/16/39/43/559163943.db2.gz LQPOPPMJHPTBSZ-OPAMFIHVSA-N 0 3 404.507 3.804 10 0 HHAEHN c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1 ZINC000087493449 569063647 /nfs/dbraw/zinc/06/36/47/569063647.db2.gz MCPPMOSBWNMSOA-UHFFFAOYSA-N 0 3 414.517 3.643 10 0 in-vitro HHAEHN Cc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C[C@@H](C)O)C(C)C)c1 ZINC000036309463 569129937 /nfs/dbraw/zinc/12/99/37/569129937.db2.gz NZFDXCJNOZNJFR-WIYYLYMNSA-N 0 3 416.587 3.653 10 0 HHAEHN Cc1ccccc1N1CCN(CCCN2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000001664021 132247384 /nfs/dbraw/zinc/24/73/84/132247384.db2.gz VLJKPEFVSBSIDH-UHFFFAOYSA-N 0 3 413.009 3.983 10 0 HHAEHN COCCNC(=O)[C@H]1C[C@H](c2ccc(F)c(C)c2)CN(Cc2ccc(F)cc2)C1 ZINC000034716619 557430135 /nfs/dbraw/zinc/43/01/35/557430135.db2.gz SQWMDPAATFBRAD-PMACEKPBSA-N 0 3 402.485 3.642 10 0 HHAEHN COc1ccc(CCN(C)[C@@H]2CCCN(C(=O)c3cc(C(C)C)no3)C2)cc1OC ZINC000012431711 558406116 /nfs/dbraw/zinc/40/61/16/558406116.db2.gz YNYYUONZLSZYLZ-GOSISDBHSA-N 0 3 415.534 3.594 10 0 HHAEHN COc1ccc(CN2C(=O)CC[C@@H]3CN(Cc4ccsc4)CC[C@@H]32)cc1OC ZINC000012572185 558429420 /nfs/dbraw/zinc/42/94/20/558429420.db2.gz JBTFJKNGAKLCRE-MOPGFXCFSA-N 0 3 400.544 3.778 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)[C@@H](N)C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260819 559165710 /nfs/dbraw/zinc/16/57/10/559165710.db2.gz XEDIJVLAFJTELA-KSFYIVLOSA-N 0 3 404.507 3.804 10 0 HHAEHN CC(C)(C)OC(=O)c1ccc2c(c1)[C@H](N)C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260821 559165742 /nfs/dbraw/zinc/16/57/42/559165742.db2.gz XEDIJVLAFJTELA-ZHRRBRCNSA-N 0 3 404.507 3.804 10 0 HHAEHN CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C[C@@H](O)c2ccccc2)C1 ZINC000583623638 560776501 /nfs/dbraw/zinc/77/65/01/560776501.db2.gz FZUBTUAAHAMJTP-NZQKXSOJSA-N 0 3 418.541 3.535 10 0 HHAEHN COc1cc(CNCCOCCO)ccc1OCc1c(Cl)cccc1Cl ZINC000010436161 568416341 /nfs/dbraw/zinc/41/63/41/568416341.db2.gz IBHTYKFAWWVUIF-UHFFFAOYSA-N 0 3 400.302 3.680 10 0 HHAEHN COC(=O)Cn1cc(CN[C@@H]2CCCc3c2cnn3-c2ccccn2)c2ccccc21 ZINC000012308535 568464868 /nfs/dbraw/zinc/46/48/68/568464868.db2.gz FMKFMRFALLTXPD-HXUWFJFHSA-N 0 3 415.497 3.562 10 0 HHAEHN Cc1cccc(-c2nccc(N3CCC(C(=O)NCCN4CCCCCC4)CC3)n2)c1 ZINC000096323127 568731398 /nfs/dbraw/zinc/73/13/98/568731398.db2.gz YTYUIUGNNGKPNF-UHFFFAOYSA-N 0 3 421.589 3.661 10 0 HHAEHN