smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC ZINC000009177861 124041013 /nfs/dbraw/zinc/04/10/13/124041013.db2.gz VWDHQFWFYSUEOR-IUKMQXEJSA-N 0 1 494.588 3.628 50 30 JHEAMN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000012602656 195047862 /nfs/dbraw/zinc/04/78/62/195047862.db2.gz LPHKLNWUCJZICA-ZIFCJYIRSA-N 0 1 457.534 3.764 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000012615858 195054834 /nfs/dbraw/zinc/05/48/34/195054834.db2.gz JZSCUQHRSCAMHF-XMMPIXPASA-N 0 1 464.562 3.613 50 30 JHEAMN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2cc(C)ccc2C)c1 ZINC000058306449 195376760 /nfs/dbraw/zinc/37/67/60/195376760.db2.gz HJSRPRSAVMJJJG-OAQYLSRUSA-N 0 1 463.486 3.756 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102507100 130161732 /nfs/dbraw/zinc/16/17/32/130161732.db2.gz MQGUFFUTYFEIIK-IUKMQXEJSA-N 0 1 494.588 3.626 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000102518337 130171226 /nfs/dbraw/zinc/17/12/26/130171226.db2.gz YEIALMXFGVKLJU-ZHHPLPSFSA-N 0 1 490.512 3.738 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102583566 130216826 /nfs/dbraw/zinc/21/68/26/130216826.db2.gz VCNZSEQBWYONOF-SELCWUDQSA-N 0 1 469.906 3.897 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102603141 130221182 /nfs/dbraw/zinc/22/11/82/130221182.db2.gz PADBPYBFUDDVBO-YDJIHCHBSA-N 0 1 479.514 3.643 50 30 JHEAMN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc21 ZINC000102642380 130229005 /nfs/dbraw/zinc/22/90/05/130229005.db2.gz AUYPLLUZGBLSGO-HOGKFDNTSA-N 0 1 496.947 3.849 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccccc2F)s1 ZINC000102671090 130235142 /nfs/dbraw/zinc/23/51/42/130235142.db2.gz OPSBYEDMBVNANY-ZVRPETLXSA-N 0 1 451.479 3.935 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102729921 130273895 /nfs/dbraw/zinc/27/38/95/130273895.db2.gz SOESZWLVGJEDKS-IBOXJLQUSA-N 0 1 456.451 3.905 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1C ZINC000102739559 130284688 /nfs/dbraw/zinc/28/46/88/130284688.db2.gz VLZVBASHIQAHPQ-ASBZNUFUSA-N 0 1 465.531 3.887 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102798815 130307419 /nfs/dbraw/zinc/30/74/19/130307419.db2.gz JXQFCQNYVZBVIK-WOOAAIBNSA-N 0 1 452.488 3.882 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000102876588 130348912 /nfs/dbraw/zinc/34/89/12/130348912.db2.gz JLHXWWBUFBZBCE-ZHHPLPSFSA-N 0 1 460.486 3.729 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000102882969 130362696 /nfs/dbraw/zinc/36/26/96/130362696.db2.gz ZNBQGVONRCCRPN-AYWGPLOBSA-N 0 1 452.551 3.856 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000102883236 130363146 /nfs/dbraw/zinc/36/31/46/130363146.db2.gz MVABRULKTQEAIS-UGYXAWDVSA-N 0 1 457.910 3.958 50 30 JHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102883379 130363837 /nfs/dbraw/zinc/36/38/37/130363837.db2.gz XPNKGINVNPBNGN-BQHDEFSVSA-N 0 1 457.910 3.958 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1C ZINC000102926662 130398260 /nfs/dbraw/zinc/39/82/60/130398260.db2.gz GNPISHHCWOOVMW-IAMBOQNYSA-N 0 1 477.492 3.964 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC ZINC000102926922 130398868 /nfs/dbraw/zinc/39/88/68/130398868.db2.gz MBMVEIFQNPHHKQ-RPUIFAKWSA-N 0 1 481.545 3.876 50 30 JHEAMN C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O ZINC000008854657 518838491 /nfs/dbraw/zinc/83/84/91/518838491.db2.gz ODDROVCFKKSTJG-BOPFTXTBSA-N 0 1 459.271 3.815 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009179076 519010875 /nfs/dbraw/zinc/01/08/75/519010875.db2.gz HUTQADDRVCTMBG-AYWGPLOBSA-N 0 1 450.535 3.633 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1 ZINC000021486961 520327705 /nfs/dbraw/zinc/32/77/05/520327705.db2.gz OMBGYQAOYFCOTI-VWLOTQADSA-N 0 1 494.588 3.703 50 30 JHEAMN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCN(C)C ZINC000020437702 520601552 /nfs/dbraw/zinc/60/15/52/520601552.db2.gz BNIHQRUCTCTPCB-MUUNZHRXSA-N 0 1 487.556 3.874 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)ccc1O ZINC000009272724 520775175 /nfs/dbraw/zinc/77/51/75/520775175.db2.gz CODRWCXAACUMAN-JOCHJYFZSA-N 0 1 455.507 3.723 50 30 JHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009328556 521755023 /nfs/dbraw/zinc/75/50/23/521755023.db2.gz YYPBJROCEHJCAM-IUKMQXEJSA-N 0 1 472.541 3.955 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000016737364 522171208 /nfs/dbraw/zinc/17/12/08/522171208.db2.gz FRSUXNKKEDMQTK-QFIPXVFZSA-N 0 1 477.469 3.862 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccco2)nc1C ZINC000009462156 522423803 /nfs/dbraw/zinc/42/38/03/522423803.db2.gz JWQDTDIJPQHSFY-INIZCTEOSA-N 0 1 454.460 3.623 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009969639 523566602 /nfs/dbraw/zinc/56/66/02/523566602.db2.gz ZLRIRKLRYPJEAN-NRFANRHFSA-N 0 1 464.430 3.984 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000009243468 523793108 /nfs/dbraw/zinc/79/31/08/523793108.db2.gz FSVFFYXDFSQOFI-JOCHJYFZSA-N 0 1 455.507 3.716 50 30 JHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009292195 524978239 /nfs/dbraw/zinc/97/82/39/524978239.db2.gz FZJJGHPHYXHDRU-QMHKHESXSA-N 0 1 459.502 3.581 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000009358501 525390076 /nfs/dbraw/zinc/39/00/76/525390076.db2.gz RWDGWMUCKPDQMZ-DEOSSOPVSA-N 0 1 482.577 3.879 50 30 JHEAMN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 ZINC000009244356 527315642 /nfs/dbraw/zinc/31/56/42/527315642.db2.gz DIKHBCMCTVJBET-FQEVSTJZSA-N 0 1 468.918 3.770 50 30 JHEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102651037 535373935 /nfs/dbraw/zinc/37/39/35/535373935.db2.gz APEPSRWPZAOMQH-NKHPTUSLSA-N 0 1 490.600 3.887 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102733990 535416915 /nfs/dbraw/zinc/41/69/15/535416915.db2.gz SQUALZSYGYMKCZ-ZHHPLPSFSA-N 0 1 484.980 3.883 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102547975 536854050 /nfs/dbraw/zinc/85/40/50/536854050.db2.gz FJIQMQMAUDNLEM-MOBKVPTQSA-N 0 1 455.507 3.559 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102722155 536854173 /nfs/dbraw/zinc/85/41/73/536854173.db2.gz CQRVXLIHACMRNM-AYWGPLOBSA-N 0 1 469.534 3.812 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102591575 536854724 /nfs/dbraw/zinc/85/47/24/536854724.db2.gz RYAGBAXCFYWSHZ-HOGKFDNTSA-N 0 1 455.507 3.504 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC ZINC000102581964 536854995 /nfs/dbraw/zinc/85/49/95/536854995.db2.gz MCNBUHYMGCDOFB-ZHHPLPSFSA-N 0 1 469.534 3.807 50 30 JHEAMN C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002884033 554405268 /nfs/dbraw/zinc/40/52/68/554405268.db2.gz GFDXCMPBCNHJHJ-XNTDXEJSSA-N 0 1 461.312 3.984 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008740885 554643207 /nfs/dbraw/zinc/64/32/07/554643207.db2.gz YRSNIFFLDKIIHU-HSZRJFAPSA-N 0 1 460.534 3.626 50 30 JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008826989 554716835 /nfs/dbraw/zinc/71/68/35/554716835.db2.gz UVBNKKZCCRWTLE-QFIPXVFZSA-N 0 1 494.979 3.515 50 30 JHEAMN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008857982 554754552 /nfs/dbraw/zinc/75/45/52/554754552.db2.gz GPQLTRWAYFYBIP-XMMPIXPASA-N 0 1 482.552 3.914 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008859400 554755717 /nfs/dbraw/zinc/75/57/17/554755717.db2.gz FCSGRDXTAFHZMA-QHCPKHFHSA-N 0 1 482.964 3.815 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl ZINC000008859532 554756016 /nfs/dbraw/zinc/75/60/16/554756016.db2.gz XCXGROKXYYEELS-JOCHJYFZSA-N 0 1 470.953 3.649 50 30 JHEAMN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008871851 554767566 /nfs/dbraw/zinc/76/75/66/554767566.db2.gz PBIAUVTWXMOSJI-HXUWFJFHSA-N 0 1 461.345 3.904 50 30 JHEAMN Oc1ccc2ccccc2c1C=NN=c1nc(NCc2ccccc2)[nH]c(N2CCOCC2)n1 ZINC000008872966 554769716 /nfs/dbraw/zinc/76/97/16/554769716.db2.gz GWIKBZRWKFZZMB-WPWMEQJKSA-N 0 1 455.522 3.625 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C)o2)nc1C ZINC000009463937 555234957 /nfs/dbraw/zinc/23/49/57/555234957.db2.gz ORQKRUGODQYKIC-QGZVFWFLSA-N 0 1 468.487 3.931 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C ZINC000013282747 555370796 /nfs/dbraw/zinc/37/07/96/555370796.db2.gz UIAOBGXOOWAAHZ-HSZRJFAPSA-N 0 1 490.560 3.982 50 30 JHEAMN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000019883833 555528043 /nfs/dbraw/zinc/52/80/43/555528043.db2.gz BDRRJYKCIFUMAE-NRFANRHFSA-N 0 1 485.378 3.750 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928714 555544278 /nfs/dbraw/zinc/54/42/78/555544278.db2.gz QVHDIYOZVFLCGS-DEOSSOPVSA-N 0 1 482.577 3.941 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928751 555544772 /nfs/dbraw/zinc/54/47/72/555544772.db2.gz BEFFUFMPMXJXNT-XMMPIXPASA-N 0 1 480.561 3.717 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928919 555545018 /nfs/dbraw/zinc/54/50/18/555545018.db2.gz ONRYVGDHLBVVJX-HSZRJFAPSA-N 0 1 450.535 3.708 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000019928919 555545021 /nfs/dbraw/zinc/54/50/21/555545021.db2.gz ONRYVGDHLBVVJX-HSZRJFAPSA-N 0 1 450.535 3.708 50 30 JHEAMN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(OC)c1 ZINC000013638617 555546129 /nfs/dbraw/zinc/54/61/29/555546129.db2.gz WHFLELXOWJDHAS-VAWYXSNFSA-N 0 1 468.535 3.720 50 30 JHEAMN CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020191336 555692289 /nfs/dbraw/zinc/69/22/89/555692289.db2.gz VLJVBQFOYUEESM-QHCPKHFHSA-N 0 1 452.526 3.689 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000020191124 555692328 /nfs/dbraw/zinc/69/23/28/555692328.db2.gz IHQYFJGWXZSPLD-HSZRJFAPSA-N 0 1 452.551 3.967 50 30 JHEAMN CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020191340 555692449 /nfs/dbraw/zinc/69/24/49/555692449.db2.gz VLJVBQFOYUEESM-HSZRJFAPSA-N 0 1 452.526 3.689 50 30 JHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020219483 555714776 /nfs/dbraw/zinc/71/47/76/555714776.db2.gz RDJKREUDFHSTGP-FQEVSTJZSA-N 0 1 489.366 3.606 50 30 JHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020219484 555714828 /nfs/dbraw/zinc/71/48/28/555714828.db2.gz RDJKREUDFHSTGP-HXUWFJFHSA-N 0 1 489.366 3.606 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000020219534 555714849 /nfs/dbraw/zinc/71/48/49/555714849.db2.gz JXDTUBKXGYXOKT-HSZRJFAPSA-N 0 1 450.535 3.790 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000020228124 555718745 /nfs/dbraw/zinc/71/87/45/555718745.db2.gz RAAGRJQGMDWAQV-VWLOTQADSA-N 0 1 494.588 3.783 50 30 JHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020229366 555719841 /nfs/dbraw/zinc/71/98/41/555719841.db2.gz HBZDACOSHHRLEI-DEOSSOPVSA-N 0 1 480.536 3.691 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020263488 555745855 /nfs/dbraw/zinc/74/58/55/555745855.db2.gz YWTPZCQUAYQRAU-NRFANRHFSA-N 0 1 458.942 3.887 50 30 JHEAMN Cc1ccc(O)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000020310460 555768786 /nfs/dbraw/zinc/76/87/86/555768786.db2.gz JCZXIECGWQOFJA-DEOSSOPVSA-N 0 1 464.562 3.735 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000016805643 556161650 /nfs/dbraw/zinc/16/16/50/556161650.db2.gz FULLJJKIWHQIJH-NRFANRHFSA-N 0 1 475.925 3.981 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000016956344 556187179 /nfs/dbraw/zinc/18/71/79/556187179.db2.gz DJRQQUHZSHQABJ-HSZRJFAPSA-N 0 1 468.550 3.576 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000017122863 556219834 /nfs/dbraw/zinc/21/98/34/556219834.db2.gz BAJUPEGXRNDIGG-QFIPXVFZSA-N 0 1 455.507 3.717 50 30 JHEAMN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000008691577 562954148 /nfs/dbraw/zinc/95/41/48/562954148.db2.gz DXJJUAJAYPLCIW-UHFFFAOYSA-N 0 1 490.310 3.996 50 30 JHEAMN CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[n-]c(NC(=O)C(C)C)nc3N[C@H](C)[C@@H]2C)c1 ZINC000008384323 569589367 /nfs/dbraw/zinc/58/93/67/569589367.db2.gz UUZCQQBZJXZSFQ-MOPGFXCFSA-O 0 1 483.637 3.862 50 30 JHEAMN CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[n-]c(NC(=O)C(C)C)nc3N[C@@H](C)[C@@H]2C)c1 ZINC000008384329 569589401 /nfs/dbraw/zinc/58/94/01/569589401.db2.gz UUZCQQBZJXZSFQ-OALUTQOASA-O 0 1 483.637 3.862 50 30 JHEAMN Cc1nc(-c2cc(S(=O)(=O)Nc3ccc(C#N)cc3)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036462 569653442 /nfs/dbraw/zinc/65/34/42/569653442.db2.gz YXPHGVCGBMYRBU-UHFFFAOYSA-N 0 1 469.592 3.674 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2 ZINC000096335808 569740153 /nfs/dbraw/zinc/74/01/53/569740153.db2.gz BDLKJDALXOSBPE-OAQYLSRUSA-N 0 1 493.493 3.993 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000102930882 569828206 /nfs/dbraw/zinc/82/82/06/569828206.db2.gz HFGVQKZZRFVEQH-MOBKVPTQSA-N 0 1 488.968 3.739 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000103951017 569839522 /nfs/dbraw/zinc/83/95/22/569839522.db2.gz RTOPESHUUMVKJR-SBXHHDGASA-N 0 1 482.577 3.727 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC ZINC000238923681 570047870 /nfs/dbraw/zinc/04/78/70/570047870.db2.gz PHYBJCDXCMOAAP-ZCLJVBCSSA-N 0 1 509.555 3.793 50 30 JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cccc4[nH]ccc43)C1=O)O2 ZINC000253413446 570098206 /nfs/dbraw/zinc/09/82/06/570098206.db2.gz UULIHECFFBQFEQ-PGSXWIQSSA-N 0 1 472.497 3.840 50 30 biogenic JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC ZINC000009184810 124042258 /nfs/dbraw/zinc/04/22/58/124042258.db2.gz NIKHRYXWXVVZKV-IUKMQXEJSA-N 0 1 494.588 3.546 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000004041534 194371839 /nfs/dbraw/zinc/37/18/39/194371839.db2.gz QLWLGFBKMVGVCF-XMMPIXPASA-N 0 1 462.546 3.552 50 30 JHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102377925 130124821 /nfs/dbraw/zinc/12/48/21/130124821.db2.gz CQCIVRZETATCLL-NXLSWJSLSA-N 0 1 482.552 3.675 50 30 JHEAMN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCN(C)C ZINC000102598730 130219945 /nfs/dbraw/zinc/21/99/45/130219945.db2.gz YYBDMQFSIAOIBB-PWBNPAGMSA-N 0 1 487.556 3.717 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102603146 130221383 /nfs/dbraw/zinc/22/13/83/130221383.db2.gz PADBPYBFUDDVBO-NHFXJNLRSA-N 0 1 479.514 3.643 50 30 JHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102726351 130270693 /nfs/dbraw/zinc/27/06/93/130270693.db2.gz BJNUGLDWAMWZBX-NHFXJNLRSA-N 0 1 477.344 3.748 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)cc1 ZINC000102868307 130341370 /nfs/dbraw/zinc/34/13/70/130341370.db2.gz QGFSAFNOPSEDQI-NPJIAGGLSA-N 0 1 499.519 3.909 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102873675 130345617 /nfs/dbraw/zinc/34/56/17/130345617.db2.gz RKLSOECEOCFVLT-AYWGPLOBSA-N 0 1 479.508 3.942 50 30 JHEAMN C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(Cc2ccccc2)CC1 ZINC000035991306 518840601 /nfs/dbraw/zinc/84/06/01/518840601.db2.gz RBHPUUVRUKVUKV-HHHXNRCGSA-N 0 1 488.632 3.882 50 30 JHEAMN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)nc1 ZINC000033138563 518938529 /nfs/dbraw/zinc/93/85/29/518938529.db2.gz LAKLVDNTTAWGDI-UHFFFAOYSA-N 0 1 485.587 3.967 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309339 518984368 /nfs/dbraw/zinc/98/43/68/518984368.db2.gz TUUCXDDKOJOLEN-UNMCSNQZSA-N 0 1 488.650 3.537 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036309817 518991643 /nfs/dbraw/zinc/99/16/43/518991643.db2.gz VMTBNURSOZLROA-OFNKIYASSA-N 0 1 476.614 3.668 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009122089 519011441 /nfs/dbraw/zinc/01/14/41/519011441.db2.gz HUTQADDRVCTMBG-ZHHPLPSFSA-N 0 1 450.535 3.633 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 ZINC000020229085 519018508 /nfs/dbraw/zinc/01/85/08/519018508.db2.gz NDUCRVDNKMHRHJ-VWLOTQADSA-N 0 1 492.572 3.561 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000004014402 520875460 /nfs/dbraw/zinc/87/54/60/520875460.db2.gz VTUZEDNPOPAXSK-QFIPXVFZSA-N 0 1 488.968 3.896 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009042480 520875795 /nfs/dbraw/zinc/87/57/95/520875795.db2.gz OVPNSBZURRHBNS-HSZRJFAPSA-N 0 1 468.550 3.633 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009994130 520878560 /nfs/dbraw/zinc/87/85/60/520878560.db2.gz GLQQARLRWSXDLR-QHCPKHFHSA-N 0 1 484.980 3.958 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009089126 521239118 /nfs/dbraw/zinc/23/91/18/521239118.db2.gz NNVBOQNTDDWHHU-HXUWFJFHSA-N 0 1 479.514 3.799 50 30 JHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1cccnc1 ZINC000009412808 521755161 /nfs/dbraw/zinc/75/51/61/521755161.db2.gz JGMXVHHPJRQDEW-NXLSWJSLSA-N 0 1 457.530 3.644 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000015836981 522164010 /nfs/dbraw/zinc/16/40/10/522164010.db2.gz QDSAUAYLEAXGNJ-VOIUYBSRSA-N 0 1 484.508 3.970 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2cccnc2)nc1C ZINC000016730333 522419842 /nfs/dbraw/zinc/41/98/42/522419842.db2.gz WATPPAHMVQOMGC-QGZVFWFLSA-N 0 1 467.478 3.864 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000009241171 522953402 /nfs/dbraw/zinc/95/34/02/522953402.db2.gz KUJODEHOISHKBE-DEOSSOPVSA-N 0 1 482.577 3.884 50 30 biogenic JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313310 523282396 /nfs/dbraw/zinc/28/23/96/523282396.db2.gz RFWHHQZDLSRNHR-MWTRTKDXSA-N 0 1 450.535 3.691 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000013426846 523565865 /nfs/dbraw/zinc/56/58/65/523565865.db2.gz LSPGZAJUPCGFDG-QHCPKHFHSA-N 0 1 460.486 3.886 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009159783 523792754 /nfs/dbraw/zinc/79/27/54/523792754.db2.gz NVOMPZKOZHEJMG-QHCPKHFHSA-N 0 1 469.534 3.963 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009436888 523793587 /nfs/dbraw/zinc/79/35/87/523793587.db2.gz MUAQNILKPMQGSF-QHCPKHFHSA-N 0 1 499.560 3.972 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000009243965 523793784 /nfs/dbraw/zinc/79/37/84/523793784.db2.gz WJYHPPVESKMKSE-QHCPKHFHSA-N 0 1 469.534 3.963 50 30 JHEAMN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000009271429 526951829 /nfs/dbraw/zinc/95/18/29/526951829.db2.gz SAEBLQDMIKRGSS-MRJHHRETSA-N 0 1 485.378 3.593 50 30 JHEAMN O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3)CC2)=C1NS(=O)(=O)c1cccs1 ZINC000006142887 527132153 /nfs/dbraw/zinc/13/21/53/527132153.db2.gz XPDLUZUSNQCVSX-DAFNUICNSA-N 0 1 479.583 3.823 50 30 JHEAMN CCCCn1c2nc(CN3CCCS/C3=N\CCc3ccccc3)n(CCC)c2c(=O)[nH]c1=O ZINC000102923382 535140260 /nfs/dbraw/zinc/14/02/60/535140260.db2.gz DFPGGUZUZQRWJN-QPLCGJKRSA-N 0 1 482.654 3.634 50 30 JHEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102721170 535373815 /nfs/dbraw/zinc/37/38/15/535373815.db2.gz JRNIOCGMLITFKD-ZHHPLPSFSA-N 0 1 450.535 3.565 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000102711505 535417148 /nfs/dbraw/zinc/41/71/48/535417148.db2.gz MGJRRJFVXOTERW-SBXHHDGASA-N 0 1 482.577 3.864 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1 ZINC000102926545 536540202 /nfs/dbraw/zinc/54/02/02/536540202.db2.gz ZFSDYZAWQWWIBB-GHNGSUTGSA-N 0 1 477.298 3.749 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000001120271 553911150 /nfs/dbraw/zinc/91/11/50/553911150.db2.gz IFGGGKUEXNODDI-UNMCSNQZSA-N 0 1 465.502 3.629 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2OC)nc1C ZINC000008738474 554640130 /nfs/dbraw/zinc/64/01/30/554640130.db2.gz OZZALGZSKVHYBT-QGZVFWFLSA-N 0 1 468.487 3.931 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008837709 554738879 /nfs/dbraw/zinc/73/88/79/554738879.db2.gz NCAGIHNJESESET-XMMPIXPASA-N 0 1 464.562 3.694 50 30 JHEAMN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1 ZINC000008845866 554743906 /nfs/dbraw/zinc/74/39/06/554743906.db2.gz XDJJWAGZBPYWAX-UHFFFAOYSA-N 0 1 476.971 3.560 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000008859332 554755767 /nfs/dbraw/zinc/75/57/67/554755767.db2.gz XFASLUPVXVLSLD-VWLOTQADSA-N 0 1 492.572 3.561 50 30 JHEAMN Oc1ccc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008872798 554769534 /nfs/dbraw/zinc/76/95/34/554769534.db2.gz DXODBCMUOZWOJU-HYARGMPZSA-N 0 1 460.380 3.766 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000008996277 554857038 /nfs/dbraw/zinc/85/70/38/554857038.db2.gz TXOKRHGQRDAPND-JOCHJYFZSA-N 0 1 460.486 3.886 50 30 JHEAMN C=C(Cl)Cn1c2cc3c(cc2cc(CN2CCN(Cc4ccccc4)CC2)c1=O)OCO3 ZINC000019836922 555507246 /nfs/dbraw/zinc/50/72/46/555507246.db2.gz FEAKCXDQSUEEST-UHFFFAOYSA-N 0 1 451.954 3.801 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000019956585 555571466 /nfs/dbraw/zinc/57/14/66/555571466.db2.gz ZGMVUBAHSOWVEP-FQEVSTJZSA-N 0 1 474.941 3.506 50 30 JHEAMN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O ZINC000020175592 555681665 /nfs/dbraw/zinc/68/16/65/555681665.db2.gz UXRVTKZRVXCELC-DYVFJYSZSA-N 0 1 482.489 3.721 50 30 JHEAMN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc21 ZINC000020219830 555716129 /nfs/dbraw/zinc/71/61/29/555716129.db2.gz ZETIQDVHBJLLTP-QHCPKHFHSA-N 0 1 476.529 3.660 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020219890 555716433 /nfs/dbraw/zinc/71/64/33/555716433.db2.gz ZSVJTIJCBLFMCX-OAQYLSRUSA-N 0 1 450.491 3.590 50 30 biogenic JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000020229816 555720264 /nfs/dbraw/zinc/72/02/64/555720264.db2.gz KXOGXFNXGDAJEM-QHCPKHFHSA-N 0 1 484.980 3.958 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000020229814 555720273 /nfs/dbraw/zinc/72/02/73/555720273.db2.gz KXOGXFNXGDAJEM-HSZRJFAPSA-N 0 1 484.980 3.958 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020230944 555721450 /nfs/dbraw/zinc/72/14/50/555721450.db2.gz XCKHJLFOGDIYTO-QFIPXVFZSA-N 0 1 456.514 3.763 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020233322 555724262 /nfs/dbraw/zinc/72/42/62/555724262.db2.gz PBCYQSWNLSWJBQ-QHCPKHFHSA-N 0 1 468.550 3.633 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020263093 555745320 /nfs/dbraw/zinc/74/53/20/555745320.db2.gz LGZZBUNQPDIZPH-DEOSSOPVSA-N 0 1 462.546 3.956 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000020263642 555745850 /nfs/dbraw/zinc/74/58/50/555745850.db2.gz VFIKSNSNCKGIGQ-VWLOTQADSA-N 0 1 494.588 3.703 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000020263917 555746143 /nfs/dbraw/zinc/74/61/43/555746143.db2.gz FMZZQRSUDYMMLK-XMMPIXPASA-N 0 1 498.551 3.534 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024080653 556119052 /nfs/dbraw/zinc/11/90/52/556119052.db2.gz UNFUZIUOTHFHAG-XMMPIXPASA-N 0 1 465.594 3.990 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)cc1C ZINC000024080653 556119054 /nfs/dbraw/zinc/11/90/54/556119054.db2.gz UNFUZIUOTHFHAG-XMMPIXPASA-N 0 1 465.594 3.990 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000024192952 556126047 /nfs/dbraw/zinc/12/60/47/556126047.db2.gz GUIYTWDMXGDFCQ-JOCHJYFZSA-N 0 1 450.491 3.677 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 ZINC000027020924 556271034 /nfs/dbraw/zinc/27/10/34/556271034.db2.gz KNJFFMZUTLUWRR-FQEVSTJZSA-N 0 1 488.334 3.835 50 30 JHEAMN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000018195883 556302753 /nfs/dbraw/zinc/30/27/53/556302753.db2.gz JPEAZKBDVMNROQ-IBGZPJMESA-N 0 1 476.489 3.989 50 30 JHEAMN CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[n-]c(NC(=O)C(C)C)nc3N[C@@H](C)[C@H]2C)c1 ZINC000008384337 569589388 /nfs/dbraw/zinc/58/93/88/569589388.db2.gz UUZCQQBZJXZSFQ-RBUKOAKNSA-O 0 1 483.637 3.862 50 30 JHEAMN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000100428085 569760505 /nfs/dbraw/zinc/76/05/05/569760505.db2.gz ICJWJRAPLJYSJK-NHFXJNLRSA-N 0 1 468.918 3.614 50 30 JHEAMN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccncc3)cc2)c1 ZINC000100456688 569761584 /nfs/dbraw/zinc/76/15/84/569761584.db2.gz NOSXMBRLDNOMIO-IUKMQXEJSA-N 0 1 471.557 3.952 50 30 JHEAMN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@@H]1CCCO1 ZINC000036314011 569761593 /nfs/dbraw/zinc/76/15/93/569761593.db2.gz RXWZAUHHMKIVHV-ZEQRLZLVSA-N 0 1 467.610 3.570 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287442 569789522 /nfs/dbraw/zinc/78/95/22/569789522.db2.gz BJAJVTTZEPNNJO-SBXHHDGASA-N 0 1 480.536 3.535 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000101313363 569791954 /nfs/dbraw/zinc/79/19/54/569791954.db2.gz BMNRDEINCBKBED-AYWGPLOBSA-N 0 1 482.964 3.659 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000245280337 570061703 /nfs/dbraw/zinc/06/17/03/570061703.db2.gz NFGNGQIVZGRVBL-HYBUGGRVSA-N 0 1 488.650 3.537 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000248217277 570076331 /nfs/dbraw/zinc/07/63/31/570076331.db2.gz GTZCSJJQGXSSJR-ZNGHFDKBSA-N 0 1 491.591 3.821 50 30 JHEAMN COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NN=C2NC(=O)C(C)S2)cc1 ZINC000252621655 570087459 /nfs/dbraw/zinc/08/74/59/570087459.db2.gz NDXIMVGZUPERNZ-CQSZACIVSA-N 0 1 469.544 3.558 50 30 JHEAMN CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252679601 570094281 /nfs/dbraw/zinc/09/42/81/570094281.db2.gz OTISSVUPJCZLPE-XEHVSYHUSA-N 0 1 496.652 3.724 50 30 biogenic JHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000102517938 130170739 /nfs/dbraw/zinc/17/07/39/130170739.db2.gz GEZOEGAIXJRDLG-VAGBDARLSA-N 0 1 496.991 3.807 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000102543043 130199479 /nfs/dbraw/zinc/19/94/79/130199479.db2.gz COHGWGVKIVNHNN-YDJIHCHBSA-N 0 1 450.403 3.524 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(F)cc2)s1 ZINC000102597256 130219671 /nfs/dbraw/zinc/21/96/71/130219671.db2.gz MYKJNCJMGIGVHP-LDQGIYSBSA-N 0 1 451.479 3.935 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccs2)nc1C ZINC000102711563 130258182 /nfs/dbraw/zinc/25/81/82/130258182.db2.gz PIOMNIQRFXRHOI-UYTDBDHRSA-N 0 1 470.528 3.935 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000102805716 130313092 /nfs/dbraw/zinc/31/30/92/130313092.db2.gz ODCJEKZNEHKSHY-SELCWUDQSA-N 0 1 498.513 3.783 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000102881024 130357412 /nfs/dbraw/zinc/35/74/12/130357412.db2.gz SAKQPDGKWXPPRP-IAMBOQNYSA-N 0 1 467.566 3.525 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000102889443 130371029 /nfs/dbraw/zinc/37/10/29/130371029.db2.gz MSISJWKNWJGJNO-NHFXJNLRSA-N 0 1 462.414 3.596 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(=O)OC)s3)[C@H]2c2cccnc2)cc1 ZINC000009281473 519025261 /nfs/dbraw/zinc/02/52/61/519025261.db2.gz ZCHGMAVDHQDKNZ-IBGZPJMESA-N 0 1 491.525 3.981 50 30 JHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009991948 519047112 /nfs/dbraw/zinc/04/71/12/519047112.db2.gz QHZKBYWJSOIASX-VWLOTQADSA-N 0 1 492.572 3.561 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009009199 519060981 /nfs/dbraw/zinc/06/09/81/519060981.db2.gz ZXSNQQAIKRUBPL-BXKMTCNYSA-N 0 1 462.546 3.715 50 30 JHEAMN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N(C)Cc1nc3ccccc3s1)C2 ZINC000014732136 519288542 /nfs/dbraw/zinc/28/85/42/519288542.db2.gz NYDSWRSDIMMXFP-QGZVFWFLSA-N 0 1 467.664 3.857 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C ZINC000009008385 521360548 /nfs/dbraw/zinc/36/05/48/521360548.db2.gz RKMDYLVGAFKVPA-QHCPKHFHSA-N 0 1 489.528 3.990 50 30 JHEAMN COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc([N+](=O)[O-])c1O ZINC000009311681 521968324 /nfs/dbraw/zinc/96/83/24/521968324.db2.gz XRXWCDHZBPKTHL-AUWJEWJLSA-N 0 1 450.270 3.963 50 30 JHEAMN COc1cc(C=Nn2c(=S)[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000009108686 522000746 /nfs/dbraw/zinc/00/07/46/522000746.db2.gz UTAMWOQDFXNTEH-SSDVNMTOSA-N 0 1 460.512 3.541 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 ZINC000015837084 522164377 /nfs/dbraw/zinc/16/43/77/522164377.db2.gz BQVOOZGVXSZEQJ-VOIUYBSRSA-N 0 1 484.508 3.970 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C ZINC000009186789 523553036 /nfs/dbraw/zinc/55/30/36/523553036.db2.gz CXQHETMMCSKJMF-QHCPKHFHSA-N 0 1 484.980 3.958 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C ZINC000009065090 524021303 /nfs/dbraw/zinc/02/13/03/524021303.db2.gz UIFGZQYAOYZPTE-OAQYLSRUSA-N 0 1 496.951 3.937 50 30 JHEAMN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009459612 524034139 /nfs/dbraw/zinc/03/41/39/524034139.db2.gz IICPMEWJQNRDTD-XMMPIXPASA-N 0 1 473.529 3.885 50 30 JHEAMN COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C#N)cc2)n(C)c(=O)n3C)cc1 ZINC000045941211 525113344 /nfs/dbraw/zinc/11/33/44/525113344.db2.gz RQMKSNRQMMVFSB-UHFFFAOYSA-N 0 1 480.571 3.709 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000009008984 525221651 /nfs/dbraw/zinc/22/16/51/525221651.db2.gz JWQXLCHNROTGTD-HSZRJFAPSA-N 0 1 460.486 3.886 50 30 JHEAMN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000012391616 525235166 /nfs/dbraw/zinc/23/51/66/525235166.db2.gz WZXCCBSYRXOXJX-ZSEKCTLFSA-N 0 1 464.478 3.781 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009313376 525390096 /nfs/dbraw/zinc/39/00/96/525390096.db2.gz URGMTHSYOSROSZ-DEOSSOPVSA-N 0 1 488.496 3.649 50 30 JHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009312806 525515337 /nfs/dbraw/zinc/51/53/37/525515337.db2.gz XSWPUZUWJGLBDO-MZNJEOGPSA-N 0 1 496.991 3.964 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000008838236 525782985 /nfs/dbraw/zinc/78/29/85/525782985.db2.gz BMNOJRKOADTAEQ-QHCPKHFHSA-N 0 1 460.486 3.886 50 30 JHEAMN O=C(c1ccc(OCc2ccccc2)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000009160038 526267625 /nfs/dbraw/zinc/26/76/25/526267625.db2.gz LLFAVFDZIYPLAH-AREMUKBSSA-N 0 1 499.567 3.571 50 30 JHEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102651036 535373690 /nfs/dbraw/zinc/37/36/90/535373690.db2.gz APEPSRWPZAOMQH-HUPAGYGUSA-N 0 1 490.600 3.887 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCOC)ccc1O ZINC000102432284 535687754 /nfs/dbraw/zinc/68/77/54/535687754.db2.gz YAVLBSIWGCXNDH-HOGKFDNTSA-N 0 1 455.507 3.566 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102897550 535688697 /nfs/dbraw/zinc/68/86/97/535688697.db2.gz PSAHYWJCNINIOY-ZHHPLPSFSA-N 0 1 469.534 3.894 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000102516243 536567531 /nfs/dbraw/zinc/56/75/31/536567531.db2.gz ACEGQXNHYKZKPU-IUKMQXEJSA-N 0 1 494.588 3.581 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000102550425 536855275 /nfs/dbraw/zinc/85/52/75/536855275.db2.gz DJNIMWGVWVRTNA-ZHHPLPSFSA-N 0 1 469.534 3.807 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccnc2)cc1 ZINC000000626691 553714744 /nfs/dbraw/zinc/71/47/44/553714744.db2.gz JWLVXPVGJOIITF-DEOSSOPVSA-N 0 1 474.513 3.928 50 30 JHEAMN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1)c1ccc(Br)cc1 ZINC000001118157 553910927 /nfs/dbraw/zinc/91/09/27/553910927.db2.gz PFFMUFWRBFUBIU-MJGOQNOKSA-N 0 1 458.308 3.912 50 30 JHEAMN 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COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000008858460 554755607 /nfs/dbraw/zinc/75/56/07/554755607.db2.gz ZKARRNKCULNVAK-RUZDIDTESA-N 0 1 494.588 3.738 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009008000 554861872 /nfs/dbraw/zinc/86/18/72/554861872.db2.gz GYRVFJGIMVTWNT-OAQYLSRUSA-N 0 1 453.495 3.524 50 30 JHEAMN CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013153578 555359682 /nfs/dbraw/zinc/35/96/82/555359682.db2.gz CYVBSXPXQYJBIN-JOCHJYFZSA-N 0 1 470.591 3.838 50 30 JHEAMN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000019884144 555528058 /nfs/dbraw/zinc/52/80/58/555528058.db2.gz PBIAUVTWXMOSJI-FQEVSTJZSA-N 0 1 461.345 3.904 50 30 JHEAMN CN1CCN(C[C@H](O)Cn2cc(/C=C/C(=O)c3ccc(Br)cc3)c3ccccc32)CC1 ZINC000019901324 555535652 /nfs/dbraw/zinc/53/56/52/555535652.db2.gz YHEIWOUPLXWGPC-NJTIBFSMSA-N 0 1 482.422 3.908 50 30 JHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000019957038 555572093 /nfs/dbraw/zinc/57/20/93/555572093.db2.gz UWPNBNUMAQUHCE-IBGZPJMESA-N 0 1 489.366 3.606 50 30 JHEAMN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020065115 555624922 /nfs/dbraw/zinc/62/49/22/555624922.db2.gz SSCWNAOMLCYVDJ-HSZRJFAPSA-N 0 1 483.996 3.707 50 30 JHEAMN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020081616 555630506 /nfs/dbraw/zinc/63/05/06/555630506.db2.gz QAWCXHWATWHUIG-DEOSSOPVSA-N 0 1 464.562 3.558 50 30 JHEAMN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020081620 555630555 /nfs/dbraw/zinc/63/05/55/555630555.db2.gz QAWCXHWATWHUIG-XMMPIXPASA-N 0 1 464.562 3.558 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020192939 555693831 /nfs/dbraw/zinc/69/38/31/555693831.db2.gz UHWMJEMCQJULDF-RUZDIDTESA-N 0 1 486.572 3.885 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC ZINC000020234081 555725538 /nfs/dbraw/zinc/72/55/38/555725538.db2.gz FOGTYOLXFVIKRX-RUZDIDTESA-N 0 1 494.588 3.703 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000020263096 555745442 /nfs/dbraw/zinc/74/54/42/555745442.db2.gz LGZZBUNQPDIZPH-XMMPIXPASA-N 0 1 462.546 3.956 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020263491 555745884 /nfs/dbraw/zinc/74/58/84/555745884.db2.gz YWTPZCQUAYQRAU-OAQYLSRUSA-N 0 1 458.942 3.887 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309890 555767704 /nfs/dbraw/zinc/76/77/04/555767704.db2.gz YKRZQWRPWLLWHX-QHCPKHFHSA-N 0 1 452.551 3.938 50 30 JHEAMN CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1ccc(C(=O)OC)cc1 ZINC000020310763 555769633 /nfs/dbraw/zinc/76/96/33/555769633.db2.gz JNLIIQCRTMNDPC-HSZRJFAPSA-N 0 1 480.561 3.797 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1 ZINC000017138411 556224424 /nfs/dbraw/zinc/22/44/24/556224424.db2.gz MFHALLAIWODLRL-HSZRJFAPSA-N 0 1 460.486 3.891 50 30 biogenic JHEAMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000013120459 556333291 /nfs/dbraw/zinc/33/32/91/556333291.db2.gz XRORJBCOFPXTQD-NRFANRHFSA-N 0 1 458.917 3.780 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127223 556343006 /nfs/dbraw/zinc/34/30/06/556343006.db2.gz QTMNVQYKENLJFC-JOCHJYFZSA-N 0 1 453.491 3.580 50 30 JHEAMN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 ZINC000085888680 569716482 /nfs/dbraw/zinc/71/64/82/569716482.db2.gz KBUPCJZFFJTKRF-UMBITCQCSA-N 0 1 450.579 3.619 50 30 biogenic JHEAMN Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000039935987 569812385 /nfs/dbraw/zinc/81/23/85/569812385.db2.gz HGHRKSJEJUZKJQ-UHFFFAOYSA-N 0 1 495.627 3.943 50 30 JHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C ZINC000102929537 569827825 /nfs/dbraw/zinc/82/78/25/569827825.db2.gz WOLYQVHFSQXHKZ-WOOAAIBNSA-N 0 1 493.541 3.967 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000102933095 569829058 /nfs/dbraw/zinc/82/90/58/569829058.db2.gz PZCPVCYXGOYVES-ZHHPLPSFSA-N 0 1 460.486 3.729 50 30 JHEAMN C#CCOC[C@@H](O)CN(CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245330423 570066794 /nfs/dbraw/zinc/06/67/94/570066794.db2.gz YKHPRJGYAYSZLC-WIOPSUGQSA-N 0 1 484.662 3.709 50 30 JHEAMN CN(C)c1nc(N=NCc2ccc(Br)c([N+](=O)[O-])c2)nc(NCc2ccccc2)n1 ZINC000252592431 570084131 /nfs/dbraw/zinc/08/41/31/570084131.db2.gz BFLOBJOABMNYBZ-UHFFFAOYSA-N 0 1 471.319 3.666 50 30 JHEAMN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000012601802 195047145 /nfs/dbraw/zinc/04/71/45/195047145.db2.gz YAXBRVAPJQULHJ-RUZDIDTESA-N 0 1 478.589 3.867 50 30 JHEAMN CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)nc1 ZINC000058140263 195366755 /nfs/dbraw/zinc/36/67/55/195366755.db2.gz ZYHRJLVWJWXWAU-MRXNPFEDSA-N 0 1 458.521 3.725 50 30 JHEAMN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2cc(C)ccc2C)c1 ZINC000058306452 195376732 /nfs/dbraw/zinc/37/67/32/195376732.db2.gz HJSRPRSAVMJJJG-NRFANRHFSA-N 0 1 463.486 3.756 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102492254 130146685 /nfs/dbraw/zinc/14/66/85/130146685.db2.gz DYSVYAXRWPCKOG-NXLSWJSLSA-N 0 1 476.529 3.585 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C ZINC000102497437 130151627 /nfs/dbraw/zinc/15/16/27/130151627.db2.gz QBZBODGDLXHIST-IAMBOQNYSA-N 0 1 476.533 3.517 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000102628201 130227038 /nfs/dbraw/zinc/22/70/38/130227038.db2.gz ABBSTFIDKNWOJQ-OTQMSCLFSA-N 0 1 494.588 3.791 50 30 JHEAMN 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CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102866262 130339672 /nfs/dbraw/zinc/33/96/72/130339672.db2.gz GVZZRAAUOQHIDW-ZHHPLPSFSA-N 0 1 469.534 3.956 50 30 JHEAMN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(Cl)cc3)oc21 ZINC000102882662 130361523 /nfs/dbraw/zinc/36/15/23/130361523.db2.gz SSUHNERLUFIEAK-HOGKFDNTSA-N 0 1 496.947 3.849 50 30 JHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000102883381 130363717 /nfs/dbraw/zinc/36/37/17/130363717.db2.gz XPNKGINVNPBNGN-CFOFYBNBSA-N 0 1 457.910 3.958 50 30 JHEAMN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102884814 130366055 /nfs/dbraw/zinc/36/60/55/130366055.db2.gz OERRWHACAJZMIN-NPJIAGGLSA-N 0 1 494.588 3.715 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(O)c1 ZINC000102889889 130370970 /nfs/dbraw/zinc/37/09/70/130370970.db2.gz PZSZFMFEQDRZPR-NXLSWJSLSA-N 0 1 457.482 3.828 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000102890199 130371633 /nfs/dbraw/zinc/37/16/33/130371633.db2.gz IIECXURKVVRBPT-NXLSWJSLSA-N 0 1 482.577 3.722 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102892409 130374919 /nfs/dbraw/zinc/37/49/19/130374919.db2.gz ZFHQZTNZJMQEKR-MOBKVPTQSA-N 0 1 455.507 3.646 50 30 JHEAMN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)[C@H](C)C(C)(C)O ZINC000036310279 518752568 /nfs/dbraw/zinc/75/25/68/518752568.db2.gz QUDATANIVNZBTF-QUCCMNQESA-N 0 1 458.624 3.909 50 30 JHEAMN C=CCOC[C@@H](O)CN(CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309387 518981854 /nfs/dbraw/zinc/98/18/54/518981854.db2.gz RPUMMOLSPRVFPR-GMAHTHKFSA-N 0 1 472.651 3.755 50 30 JHEAMN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000019877709 519001147 /nfs/dbraw/zinc/00/11/47/519001147.db2.gz KNQJKUKLDOOCQJ-XNTDXEJSSA-N 0 1 473.348 3.854 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000009994049 519019214 /nfs/dbraw/zinc/01/92/14/519019214.db2.gz MHNCTGMATNOQLP-RUZDIDTESA-N 0 1 494.563 4.000 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000009014923 519762187 /nfs/dbraw/zinc/76/21/87/519762187.db2.gz IHSQNQOZKQZEIO-XMMPIXPASA-N 0 1 464.562 3.632 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000020358307 520774119 /nfs/dbraw/zinc/77/41/19/520774119.db2.gz OUUMKCQOSVZMMR-XMMPIXPASA-N 0 1 482.577 3.966 50 30 JHEAMN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O ZINC000020175590 520783155 /nfs/dbraw/zinc/78/31/55/520783155.db2.gz UXRVTKZRVXCELC-SUMWQHHRSA-N 0 1 482.489 3.721 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C ZINC000009993580 520873556 /nfs/dbraw/zinc/87/35/56/520873556.db2.gz KIHKUIXOJIOXDA-VWLOTQADSA-N 0 1 494.588 3.703 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000016732885 520878010 /nfs/dbraw/zinc/87/80/10/520878010.db2.gz MYXDXYSQCUVFQP-AUSIDOKSSA-N 0 1 467.518 3.947 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000009994124 520878486 /nfs/dbraw/zinc/87/84/86/520878486.db2.gz ZZWJUERGJIHVQE-DEOSSOPVSA-N 0 1 464.562 3.613 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC ZINC000009122127 521234165 /nfs/dbraw/zinc/23/41/65/521234165.db2.gz NIKHRYXWXVVZKV-NPJIAGGLSA-N 0 1 494.588 3.546 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000016737366 522164144 /nfs/dbraw/zinc/16/41/44/522164144.db2.gz FRSUXNKKEDMQTK-JOCHJYFZSA-N 0 1 477.469 3.862 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C ZINC000009507982 522423537 /nfs/dbraw/zinc/42/35/37/522423537.db2.gz ORQKRUGODQYKIC-KRWDZBQOSA-N 0 1 468.487 3.931 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2cccnc2)nc1C ZINC000016806141 522424173 /nfs/dbraw/zinc/42/41/73/522424173.db2.gz BLMIKROQKWMVOU-BLVKFPJESA-N 0 1 491.525 3.739 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000009070635 522917869 /nfs/dbraw/zinc/91/78/69/522917869.db2.gz KUJODEHOISHKBE-XMMPIXPASA-N 0 1 482.577 3.884 50 30 biogenic JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009313311 523282461 /nfs/dbraw/zinc/28/24/61/523282461.db2.gz RFWHHQZDLSRNHR-HJPURHCSSA-N 0 1 450.535 3.691 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000016734258 523562463 /nfs/dbraw/zinc/56/24/63/523562463.db2.gz FXSVKQOHZIFDTE-DEOSSOPVSA-N 0 1 473.529 3.943 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009370885 523792717 /nfs/dbraw/zinc/79/27/17/523792717.db2.gz MLWKQKNSLZCOHZ-NRFANRHFSA-N 0 1 454.479 3.915 50 30 JHEAMN C[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000003671561 524038246 /nfs/dbraw/zinc/03/82/46/524038246.db2.gz YSZAEKRWZZYNMO-OAHLLOKOSA-N 0 1 483.880 3.825 50 30 JHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009291557 524975877 /nfs/dbraw/zinc/97/58/77/524975877.db2.gz PCYMDNFXDMKXEF-HJPURHCSSA-N 0 1 459.502 3.581 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C ZINC000009312932 526198633 /nfs/dbraw/zinc/19/86/33/526198633.db2.gz RZMJQFFHPRGTAZ-JOCHJYFZSA-N 0 1 467.522 3.830 50 30 JHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c1 ZINC000015228456 526257995 /nfs/dbraw/zinc/25/79/95/526257995.db2.gz OQGLZMBGEMOBBH-VWLOTQADSA-N 0 1 477.605 3.670 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(O)c1 ZINC000009452192 526268680 /nfs/dbraw/zinc/26/86/80/526268680.db2.gz UCMCNPMFGHDCSD-DEOSSOPVSA-N 0 1 457.482 3.984 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009969586 526355057 /nfs/dbraw/zinc/35/50/57/526355057.db2.gz NQWGJSAFDFJXIF-KRWDZBQOSA-N 0 1 454.439 3.985 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102703887 535416592 /nfs/dbraw/zinc/41/65/92/535416592.db2.gz ODQDEUZKNVUZHP-SBXHHDGASA-N 0 1 464.562 3.538 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102873673 535417948 /nfs/dbraw/zinc/41/79/48/535417948.db2.gz RKLSOECEOCFVLT-ZHHPLPSFSA-N 0 1 479.508 3.942 50 30 JHEAMN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000001155987 553918959 /nfs/dbraw/zinc/91/89/59/553918959.db2.gz PRHTZWHLCPWTEQ-PSLXWICFSA-N 0 1 494.500 3.852 50 30 JHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000006498810 554546957 /nfs/dbraw/zinc/54/69/57/554546957.db2.gz JJRXYMXKHLIQFW-MWTRTKDXSA-N 0 1 482.964 3.574 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000008817796 554700851 /nfs/dbraw/zinc/70/08/51/554700851.db2.gz QKECGTPUPPYZQE-HSZRJFAPSA-N 0 1 450.535 3.790 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008858520 554755618 /nfs/dbraw/zinc/75/56/18/554755618.db2.gz CLNSKUVWZZMSON-VWLOTQADSA-N 0 1 494.588 3.785 50 30 JHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000008871828 554767587 /nfs/dbraw/zinc/76/75/87/554767587.db2.gz KMMQXJGXGJKPDW-OAQYLSRUSA-N 0 1 485.378 3.668 50 30 JHEAMN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008926706 554824072 /nfs/dbraw/zinc/82/40/72/554824072.db2.gz YAXBRVAPJQULHJ-VWLOTQADSA-N 0 1 478.589 3.867 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)ccc1OC(C)C ZINC000008996347 554856935 /nfs/dbraw/zinc/85/69/35/554856935.db2.gz KZKQYESGDXXLKH-DEOSSOPVSA-N 0 1 464.562 3.693 50 30 JHEAMN COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1OC ZINC000013146040 555344392 /nfs/dbraw/zinc/34/43/92/555344392.db2.gz BYRGUMUJINHYPQ-KRWDZBQOSA-N 0 1 471.560 3.568 50 30 JHEAMN COc1ccc(-c2csc(C(C#N)C(=O)c3cccc(S(=O)(=O)N(C)C)c3)n2)cc1OC ZINC000013146040 555344396 /nfs/dbraw/zinc/34/43/96/555344396.db2.gz BYRGUMUJINHYPQ-KRWDZBQOSA-N 0 1 471.560 3.568 50 30 JHEAMN CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013153577 555359640 /nfs/dbraw/zinc/35/96/40/555359640.db2.gz CYVBSXPXQYJBIN-QFIPXVFZSA-N 0 1 470.591 3.838 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928928 555545095 /nfs/dbraw/zinc/54/50/95/555545095.db2.gz XVCZEPDCZZABOV-DEOSSOPVSA-N 0 1 480.561 3.717 50 30 JHEAMN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000019943806 555561966 /nfs/dbraw/zinc/56/19/66/555561966.db2.gz CDAKRYFWDCSFBS-ODXCJYRJSA-N 0 1 470.503 3.905 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013810076 555625175 /nfs/dbraw/zinc/62/51/75/555625175.db2.gz SOLHONPSNMWBMI-JOCHJYFZSA-N 0 1 470.953 3.649 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000020109588 555645518 /nfs/dbraw/zinc/64/55/18/555645518.db2.gz BNTPSELFKDGJJV-HXUWFJFHSA-N 0 1 473.367 3.988 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020191945 555693069 /nfs/dbraw/zinc/69/30/69/555693069.db2.gz TXVNDGKGDOZMJR-DEOSSOPVSA-N 0 1 464.562 3.613 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000020264750 555746955 /nfs/dbraw/zinc/74/69/55/555746955.db2.gz IXZYGVNKAPDQJV-NRFANRHFSA-N 0 1 474.941 3.506 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020265524 555747588 /nfs/dbraw/zinc/74/75/88/555747588.db2.gz PRFFSTDZPHVAPA-DEOSSOPVSA-N 0 1 482.552 3.915 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020307993 555763727 /nfs/dbraw/zinc/76/37/27/555763727.db2.gz OBSWHYGSCOMRCX-JOCHJYFZSA-N 0 1 456.514 3.763 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c(O)c1 ZINC000020309449 555766553 /nfs/dbraw/zinc/76/65/53/555766553.db2.gz JAAGLYDVHAFTQH-RUZDIDTESA-N 0 1 494.588 3.825 50 30 JHEAMN C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2Cl)N(CC)CC)c1 ZINC000012765414 556109756 /nfs/dbraw/zinc/10/97/56/556109756.db2.gz QLQYDLLBGCFTHJ-OAQYLSRUSA-N 0 1 450.004 3.617 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081307 556120281 /nfs/dbraw/zinc/12/02/81/556120281.db2.gz JVZLSKGVTIFMAO-DEOSSOPVSA-N 0 1 465.594 3.990 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081307 556120284 /nfs/dbraw/zinc/12/02/84/556120284.db2.gz JVZLSKGVTIFMAO-DEOSSOPVSA-N 0 1 465.594 3.990 50 30 JHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008440920 569590124 /nfs/dbraw/zinc/59/01/24/569590124.db2.gz LGPCTSCDOMBRBR-VWLOTQADSA-N 0 1 492.572 3.561 50 30 JHEAMN COc1cccc(C=Nn2c(=O)c(C)n[nH]c2=S)c1OCc1ccc(Br)cc1 ZINC000008717596 569596683 /nfs/dbraw/zinc/59/66/83/569596683.db2.gz QVDRMGNXUJQSBE-UFFVCSGVSA-N 0 1 461.341 3.842 50 30 JHEAMN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)s1 ZINC000101072364 569781456 /nfs/dbraw/zinc/78/14/56/569781456.db2.gz NNXRULCPSFEHKP-IBOXJLQUSA-N 0 1 464.385 3.506 50 30 JHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101101110 569782642 /nfs/dbraw/zinc/78/26/42/569782642.db2.gz RYQHDCVQCUFCBR-HOGKFDNTSA-N 0 1 499.405 3.902 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000101287596 569789407 /nfs/dbraw/zinc/78/94/07/569789407.db2.gz XBEMRECGYOQODU-NXLSWJSLSA-N 0 1 473.529 3.969 50 30 JHEAMN 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CCOC(=O)C(N=Nc1cc(Cl)cc(Cl)c1)C(=O)CSc1nnc(C(F)(F)F)n1C ZINC000013469608 555402531 /nfs/dbraw/zinc/40/25/31/555402531.db2.gz SZOBONAMDTUZFL-FMCGGJTJSA-N 0 1 484.287 3.833 50 30 JHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000019938528 555556584 /nfs/dbraw/zinc/55/65/84/555556584.db2.gz PKKFEKFUJGSYOQ-JOCHJYFZSA-N 0 1 454.523 3.691 50 30 JHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1 ZINC000020064448 555624416 /nfs/dbraw/zinc/62/44/16/555624416.db2.gz XRLNQGFBONWYRI-OAQYLSRUSA-N 0 1 458.917 3.780 50 30 JHEAMN COc1c2occc2c(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\[O-])c1O ZINC000020111738 555649030 /nfs/dbraw/zinc/64/90/30/555649030.db2.gz FVGCOMCGDAVTNK-MLGZCZAZSA-N 0 1 470.478 3.691 50 30 biogenic JHEAMN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020193152 555694369 /nfs/dbraw/zinc/69/43/69/555694369.db2.gz LGWHCCBAQXYENP-XMMPIXPASA-N 0 1 492.572 3.623 50 30 JHEAMN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc21 ZINC000020219829 555716157 /nfs/dbraw/zinc/71/61/57/555716157.db2.gz ZETIQDVHBJLLTP-HSZRJFAPSA-N 0 1 476.529 3.660 50 30 JHEAMN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000020228837 555719518 /nfs/dbraw/zinc/71/95/18/555719518.db2.gz OAUYPBXARGHZLS-IBGZPJMESA-N 0 1 459.340 3.598 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020264543 555746825 /nfs/dbraw/zinc/74/68/25/555746825.db2.gz SSBJLWFZEKARQR-DEOSSOPVSA-N 0 1 482.552 3.915 50 30 JHEAMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1O ZINC000022135433 555880728 /nfs/dbraw/zinc/88/07/28/555880728.db2.gz DHPGTHZFTPCQMO-CXUHLZMHSA-N 0 1 473.348 3.723 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000024147968 556124493 /nfs/dbraw/zinc/12/44/93/556124493.db2.gz VDCPQRXTBCGDHU-QHCPKHFHSA-N 0 1 464.518 3.980 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000018159039 556296278 /nfs/dbraw/zinc/29/62/78/556296278.db2.gz COFITUBMMUDHRV-DEOSSOPVSA-N 0 1 462.546 3.552 50 30 JHEAMN COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 ZINC000035361218 569682056 /nfs/dbraw/zinc/68/20/56/569682056.db2.gz KBUPCJZFFJTKRF-PMRWLBESSA-N 0 1 450.579 3.619 50 30 biogenic JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287438 569789477 /nfs/dbraw/zinc/78/94/77/569789477.db2.gz BJAJVTTZEPNNJO-NXLSWJSLSA-N 0 1 480.536 3.535 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000101313564 569792222 /nfs/dbraw/zinc/79/22/22/569792222.db2.gz XTYQQIADFZNYJV-AYWGPLOBSA-N 0 1 450.535 3.633 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000101313501 569792266 /nfs/dbraw/zinc/79/22/66/569792266.db2.gz AMKHLFHRBMPLCB-NXLSWJSLSA-N 0 1 473.529 3.969 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000101313813 569792296 /nfs/dbraw/zinc/79/22/96/569792296.db2.gz CEFFUTUUEMQSJX-WZLGSTDNSA-N 0 1 462.546 3.558 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101864272 569806565 /nfs/dbraw/zinc/80/65/65/569806565.db2.gz UIJHORLSXPZXSR-MOBKVPTQSA-N 0 1 467.522 3.613 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102169990 569810546 /nfs/dbraw/zinc/81/05/46/569810546.db2.gz SAGXWDABJZNXGV-NPJIAGGLSA-N 0 1 494.588 3.571 50 30 JHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102929328 569827693 /nfs/dbraw/zinc/82/76/93/569827693.db2.gz UWAMDPOYZYYKPI-LFVOPCPISA-N 0 1 494.525 3.969 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102929927 569827909 /nfs/dbraw/zinc/82/79/09/569827909.db2.gz GWLKDHQUYRNIFK-AYWGPLOBSA-N 0 1 452.551 3.857 50 30 JHEAMN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(F)c1)N2 ZINC000053319518 569852409 /nfs/dbraw/zinc/85/24/09/569852409.db2.gz URVBBAPPEHQNFK-UHFFFAOYSA-N 0 1 490.310 3.996 50 30 JHEAMN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1 ZINC000230111605 570045055 /nfs/dbraw/zinc/04/50/55/570045055.db2.gz FATNKPJJLDJODW-ZJSXRUAMSA-N 0 1 470.635 3.589 50 30 JHEAMN C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253499538 570101005 /nfs/dbraw/zinc/10/10/05/570101005.db2.gz JCZWRYDTPWMMKC-LRZUYYGVSA-N 0 1 454.615 3.765 50 30 biogenic JHEAMN CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533646 570103270 /nfs/dbraw/zinc/10/32/70/570103270.db2.gz OTISSVUPJCZLPE-PXAIHJKBSA-N 0 1 496.652 3.724 50 30 biogenic JHEAMN C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000002919290 194169115 /nfs/dbraw/zinc/16/91/15/194169115.db2.gz SMWLQGFYEVPJOD-LFIBNONCSA-N 0 1 473.348 3.854 50 30 JHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102369024 130123165 /nfs/dbraw/zinc/12/31/65/130123165.db2.gz QXARCESQXYSPBT-SBXHHDGASA-N 0 1 464.562 3.618 50 30 JHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000102482144 130135526 /nfs/dbraw/zinc/13/55/26/130135526.db2.gz PYBVDEXVMMROFT-KZVIGXRYSA-N 0 1 461.493 3.858 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000102531837 130185322 /nfs/dbraw/zinc/18/53/22/130185322.db2.gz BCHLMQOXOJYPOI-NXLSWJSLSA-N 0 1 491.544 3.811 50 30 JHEAMN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000102561776 130209482 /nfs/dbraw/zinc/20/94/82/130209482.db2.gz MQWHTFUFDPNXFR-SBXHHDGASA-N 0 1 472.497 3.873 50 30 JHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102694544 130241017 /nfs/dbraw/zinc/24/10/17/130241017.db2.gz FELJYNJYZALION-MOBKVPTQSA-N 0 1 480.473 3.644 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102723044 130268408 /nfs/dbraw/zinc/26/84/08/130268408.db2.gz DXNSUZJWJIUHPZ-GROYHEBESA-N 0 1 498.513 3.783 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102723044 130268413 /nfs/dbraw/zinc/26/84/13/130268413.db2.gz DXNSUZJWJIUHPZ-GROYHEBESA-N 0 1 498.513 3.783 50 30 JHEAMN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccccc1OC ZINC000102741360 130285453 /nfs/dbraw/zinc/28/54/53/130285453.db2.gz VMDKAFGDYXSUFO-GHNGSUTGSA-N 0 1 455.467 3.629 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102804605 130312232 /nfs/dbraw/zinc/31/22/32/130312232.db2.gz GRJXDCOIVXGLPO-ZHHPLPSFSA-N 0 1 490.512 3.738 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000102882406 130360767 /nfs/dbraw/zinc/36/07/67/130360767.db2.gz OURRJNBOXGLJCR-JBCNATCCSA-N 0 1 486.952 3.509 50 30 JHEAMN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102888501 130369783 /nfs/dbraw/zinc/36/97/83/130369783.db2.gz GCSDBYCJVWTXTH-NXLSWJSLSA-N 0 1 473.529 3.729 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000102925580 130396033 /nfs/dbraw/zinc/39/60/33/130396033.db2.gz UOLRVXQENMHWII-CFOFYBNBSA-N 0 1 457.910 3.958 50 30 JHEAMN C#CCOC[C@H](O)CN(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146620 518313424 /nfs/dbraw/zinc/31/34/24/518313424.db2.gz LCUQEIIDPJXMRF-YADHBBJMSA-N 0 1 464.459 3.850 50 30 JHEAMN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCC(C)CC3)c(=O)c2c1 ZINC000009495293 518818654 /nfs/dbraw/zinc/81/86/54/518818654.db2.gz LWUCIJQIAFPFMY-UHFFFAOYSA-N 0 1 465.575 3.782 50 30 JHEAMN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)C ZINC000036309773 518980809 /nfs/dbraw/zinc/98/08/09/518980809.db2.gz ZYAQFKLLJPJQTR-REWPJTCUSA-N 0 1 476.614 3.666 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009158124 519762138 /nfs/dbraw/zinc/76/21/38/519762138.db2.gz QPAKVGZTXGTZTL-VWLOTQADSA-N 0 1 494.588 3.728 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1 ZINC000021486960 520329471 /nfs/dbraw/zinc/32/94/71/520329471.db2.gz OMBGYQAOYFCOTI-RUZDIDTESA-N 0 1 494.588 3.703 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008859356 520422286 /nfs/dbraw/zinc/42/22/86/520422286.db2.gz XIJAWHHWGMOJAD-RUZDIDTESA-N 0 1 494.588 3.703 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009069517 520430933 /nfs/dbraw/zinc/43/09/33/520430933.db2.gz ZBRJHMUUAIWQFY-MOBKVPTQSA-N 0 1 456.514 3.606 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009357411 520466356 /nfs/dbraw/zinc/46/63/56/520466356.db2.gz OHANEKXOSBAUPZ-GOBYDPEUSA-N 0 1 464.562 3.782 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000016732471 520877654 /nfs/dbraw/zinc/87/76/54/520877654.db2.gz MOJLGXBQENYIDN-QHCPKHFHSA-N 0 1 484.980 3.958 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009066996 521233312 /nfs/dbraw/zinc/23/33/12/521233312.db2.gz WOJXOLCENQIKCD-JBCNATCCSA-N 0 1 458.942 3.731 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009089127 521267086 /nfs/dbraw/zinc/26/70/86/521267086.db2.gz NNVBOQNTDDWHHU-FQEVSTJZSA-N 0 1 479.514 3.799 50 30 JHEAMN CCCc1cc(=O)[nH]c(N=C(NC(=O)c2ccc(Cl)cc2)Nc2ccc3c(c2)OCCO3)n1 ZINC000002848419 521342729 /nfs/dbraw/zinc/34/27/29/521342729.db2.gz SBOLTXKCBLLQTE-UHFFFAOYSA-N 0 1 467.913 3.677 50 30 JHEAMN CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000006143606 521413591 /nfs/dbraw/zinc/41/35/91/521413591.db2.gz HSXIFSXFMGTQAI-XMMPIXPASA-N 0 1 476.529 3.742 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000015836971 522172271 /nfs/dbraw/zinc/17/22/71/522172271.db2.gz QDSAUAYLEAXGNJ-FYSMJZIKSA-N 0 1 484.508 3.970 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2cccnc2)nc1C ZINC000016806137 522422680 /nfs/dbraw/zinc/42/26/80/522422680.db2.gz BLMIKROQKWMVOU-BUXKBTBVSA-N 0 1 491.525 3.739 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(O)cc2)nc1C ZINC000009243458 522422929 /nfs/dbraw/zinc/42/29/29/522422929.db2.gz RPVYMQMCPJRVKK-SFHVURJKSA-N 0 1 480.498 3.735 50 30 JHEAMN COCC[NH+](CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020625199 523719455 /nfs/dbraw/zinc/71/94/55/523719455.db2.gz ZPTFREKWDVYJID-ZMOGYAJESA-N 0 1 466.534 3.604 50 30 JHEAMN C[C@@H]1CC[C@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000020412693 524715068 /nfs/dbraw/zinc/71/50/68/524715068.db2.gz WVGDXNVLHFQIGG-HGQBLIRHSA-N 0 1 450.623 3.843 50 30 biogenic JHEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN(C)C ZINC000009358326 524746913 /nfs/dbraw/zinc/74/69/13/524746913.db2.gz ICKNRVTULLHQFT-HSZRJFAPSA-N 0 1 452.551 3.870 50 30 JHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009291553 524976601 /nfs/dbraw/zinc/97/66/01/524976601.db2.gz PCYMDNFXDMKXEF-QMHKHESXSA-N 0 1 459.502 3.581 50 30 JHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009339513 525981604 /nfs/dbraw/zinc/98/16/04/525981604.db2.gz DXXZXWINFQMYBQ-MOBKVPTQSA-N 0 1 454.954 3.792 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1 ZINC000009424318 526268663 /nfs/dbraw/zinc/26/86/63/526268663.db2.gz IXEWGHRCYDCHSW-DEOSSOPVSA-N 0 1 457.482 3.984 50 30 JHEAMN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)s1 ZINC000009008744 526688895 /nfs/dbraw/zinc/68/88/95/526688895.db2.gz GVEAYWLFVUZOJQ-MRXNPFEDSA-N 0 1 464.385 3.662 50 30 JHEAMN 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CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1 ZINC000009471030 520908734 /nfs/dbraw/zinc/90/87/34/520908734.db2.gz AJYFDMFALTYRJQ-QHCPKHFHSA-N 0 1 467.518 3.861 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020518965 521238796 /nfs/dbraw/zinc/23/87/96/521238796.db2.gz OUSIXWOHBKBUPI-SSOJOUAXSA-N 0 1 494.588 3.947 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000015836975 522163562 /nfs/dbraw/zinc/16/35/62/522163562.db2.gz QDSAUAYLEAXGNJ-UPCLLVRISA-N 0 1 484.508 3.970 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000009123742 523375270 /nfs/dbraw/zinc/37/52/70/523375270.db2.gz IFOVQXUHKRUSEQ-ZHHPLPSFSA-N 0 1 452.551 3.811 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009271343 523563068 /nfs/dbraw/zinc/56/30/68/523563068.db2.gz SKAPYDCLTZDSBG-QFIPXVFZSA-N 0 1 475.457 3.786 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009271344 523563655 /nfs/dbraw/zinc/56/36/55/523563655.db2.gz SKAPYDCLTZDSBG-JOCHJYFZSA-N 0 1 475.457 3.786 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000009969638 523565399 /nfs/dbraw/zinc/56/53/99/523565399.db2.gz ZLRIRKLRYPJEAN-OAQYLSRUSA-N 0 1 464.430 3.984 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005357467 523572934 /nfs/dbraw/zinc/57/29/34/523572934.db2.gz WSGJQBRDCWQBKP-KRWDZBQOSA-N 0 1 452.448 3.546 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2cccs2)[C@H]1c1ccc(I)cc1 ZINC000009085955 523796602 /nfs/dbraw/zinc/79/66/02/523796602.db2.gz ZUFXNCZRJIUNMA-OAHLLOKOSA-N 0 1 469.300 3.577 50 30 JHEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1 ZINC000012062013 525074384 /nfs/dbraw/zinc/07/43/84/525074384.db2.gz BGMBOBFWENOTFP-SXGZJXTBSA-N 0 1 456.955 3.935 50 30 JHEAMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)c(C)c1 ZINC000009613474 525300016 /nfs/dbraw/zinc/30/00/16/525300016.db2.gz OZZSWWJSYIXKLM-UHFFFAOYSA-N 0 1 465.491 3.781 50 30 JHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1 ZINC000006143477 526258107 /nfs/dbraw/zinc/25/81/07/526258107.db2.gz DXINSLKYPIWPAY-QHCPKHFHSA-N 0 1 452.526 3.743 50 30 JHEAMN O=C1c2ccc([O-])c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1F ZINC000020762431 527122886 /nfs/dbraw/zinc/12/28/86/527122886.db2.gz AEKRMEWPRQCBDC-BUJJAYFHSA-N 0 1 458.489 3.929 50 30 biogenic JHEAMN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O ZINC000102559315 536884162 /nfs/dbraw/zinc/88/41/62/536884162.db2.gz VMCNWWNNKMFFSX-IUKMQXEJSA-N 0 1 487.508 3.836 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000000702692 553761334 /nfs/dbraw/zinc/76/13/34/553761334.db2.gz AKKCHXHQMSANAZ-PGRDOPGGSA-N 0 1 455.482 3.990 50 30 JHEAMN COc1ccc(CCNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OC ZINC000002216988 554098591 /nfs/dbraw/zinc/09/85/91/554098591.db2.gz JOBZSTFDHHSKPG-IBGZPJMESA-N 0 1 459.550 3.603 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000006089795 554504144 /nfs/dbraw/zinc/50/41/44/554504144.db2.gz CLRZAQHIKBCEGD-QHCPKHFHSA-N 0 1 460.486 3.973 50 30 JHEAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)c3C#N)cc2)n1 ZINC000006348548 554531834 /nfs/dbraw/zinc/53/18/34/554531834.db2.gz CJOYQVINQHITDY-UHFFFAOYSA-N 0 1 482.591 3.509 50 30 JHEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008817725 554700919 /nfs/dbraw/zinc/70/09/19/554700919.db2.gz GGFPSWPBMNGWFX-HSZRJFAPSA-N 0 1 494.979 3.597 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1Cl ZINC000008817799 554700971 /nfs/dbraw/zinc/70/09/71/554700971.db2.gz MJXCMJUCFVBSMQ-OAQYLSRUSA-N 0 1 491.371 3.913 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000008818169 554701681 /nfs/dbraw/zinc/70/16/81/554701681.db2.gz IGENABHHQPWGFQ-HSZRJFAPSA-N 0 1 460.486 3.886 50 30 JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1 ZINC000008826990 554716838 /nfs/dbraw/zinc/71/68/38/554716838.db2.gz CLGSLHAWAIAXBS-JOCHJYFZSA-N 0 1 494.979 3.515 50 30 JHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000008837601 554738649 /nfs/dbraw/zinc/73/86/49/554738649.db2.gz AKRNRNMWPGIMDR-HSZRJFAPSA-N 0 1 450.535 3.790 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008838131 554739561 /nfs/dbraw/zinc/73/95/61/554739561.db2.gz SLUZMANFGYNWBT-VWLOTQADSA-N 0 1 492.572 3.561 50 30 JHEAMN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008857804 554754582 /nfs/dbraw/zinc/75/45/82/554754582.db2.gz NAPSKZVCSDPLAE-XMMPIXPASA-N 0 1 464.562 3.774 50 30 JHEAMN O=C(c1cc2ccccc2o1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008892726 554781016 /nfs/dbraw/zinc/78/10/16/554781016.db2.gz XAYHVSDLBHKQJE-JOCHJYFZSA-N 0 1 466.921 3.997 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000008996681 554857588 /nfs/dbraw/zinc/85/75/88/554857588.db2.gz HNVWTDAWLNTUMH-NXLSWJSLSA-N 0 1 478.589 3.747 50 30 JHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000013534991 555488296 /nfs/dbraw/zinc/48/82/96/555488296.db2.gz XIHQIEWJLULQBV-HSZRJFAPSA-N 0 1 468.525 3.523 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000013570420 555508887 /nfs/dbraw/zinc/50/88/87/555508887.db2.gz ZIZKKXIZPUEVOS-HSZRJFAPSA-N 0 1 458.470 3.640 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928930 555545079 /nfs/dbraw/zinc/54/50/79/555545079.db2.gz XVCZEPDCZZABOV-XMMPIXPASA-N 0 1 480.561 3.717 50 30 JHEAMN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000019943801 555561932 /nfs/dbraw/zinc/56/19/32/555561932.db2.gz CDAKRYFWDCSFBS-MPBGBICISA-N 0 1 470.503 3.905 50 30 JHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020150042 555666105 /nfs/dbraw/zinc/66/61/05/555666105.db2.gz UJHMJQUJTUWWDD-JOCHJYFZSA-N 0 1 450.491 3.590 50 30 JHEAMN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc([N+](=O)[O-])c1O ZINC000020175602 555681537 /nfs/dbraw/zinc/68/15/37/555681537.db2.gz CNBFMXIVPJCWEF-GDBMZVCRSA-N 0 1 482.489 3.721 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264849 555747289 /nfs/dbraw/zinc/74/72/89/555747289.db2.gz HSKLSWUEWYALRQ-HSZRJFAPSA-N 0 1 468.525 3.525 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3[O-])=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000020309893 555767591 /nfs/dbraw/zinc/76/75/91/555767591.db2.gz YKRZQWRPWLLWHX-HSZRJFAPSA-N 0 1 452.551 3.938 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C ZINC000024116206 556122396 /nfs/dbraw/zinc/12/23/96/556122396.db2.gz PESQMSCDLMRLMI-QHCPKHFHSA-N 0 1 450.535 3.708 50 30 JHEAMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000062621085 569613475 /nfs/dbraw/zinc/61/34/75/569613475.db2.gz ZZYAAOLSSGDOGV-NRFANRHFSA-N 0 1 479.485 3.522 50 30 JHEAMN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2 ZINC000095537697 569726053 /nfs/dbraw/zinc/72/60/53/569726053.db2.gz ZWEUMCZZRMCVJD-UHFFFAOYSA-N 0 1 490.310 3.996 50 30 JHEAMN CCCCCCCCCn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000098006765 569749421 /nfs/dbraw/zinc/74/94/21/569749421.db2.gz YHVXTEJXYKGENK-HZHRSRAPSA-N 0 1 455.519 3.528 50 30 JHEAMN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)s1 ZINC000101072361 569781402 /nfs/dbraw/zinc/78/14/02/569781402.db2.gz NNXRULCPSFEHKP-UYTDBDHRSA-N 0 1 464.385 3.506 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102861561 569825036 /nfs/dbraw/zinc/82/50/36/569825036.db2.gz CDTJGZKNILRFNZ-NXLSWJSLSA-N 0 1 474.561 3.563 50 30 JHEAMN Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1 ZINC000102928108 569826853 /nfs/dbraw/zinc/82/68/53/569826853.db2.gz HLZDMGNPZOPVCU-MOBKVPTQSA-N 0 1 464.953 3.817 50 30 JHEAMN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c1 ZINC000102928637 569827350 /nfs/dbraw/zinc/82/73/50/569827350.db2.gz UHCQXMXNRLBZGV-XTNNDJGYSA-N 0 1 451.519 3.867 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102931843 569828609 /nfs/dbraw/zinc/82/86/09/569828609.db2.gz ZUCYJXURIUTWGU-MOBKVPTQSA-N 0 1 459.458 3.929 50 30 JHEAMN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)C ZINC000105003424 569849398 /nfs/dbraw/zinc/84/93/98/569849398.db2.gz XBUFHCXWEAQOMU-QPPBQGQZSA-N 0 1 472.651 3.835 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000105004405 569849708 /nfs/dbraw/zinc/84/97/08/569849708.db2.gz NFGNGQIVZGRVBL-GBXCKJPGSA-N 0 1 488.650 3.537 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217613206 569880530 /nfs/dbraw/zinc/88/05/30/569880530.db2.gz LWGMZSXGBRSPCX-JNZBYCBKSA-N 0 1 477.564 3.825 50 30 JHEAMN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCC(C)CC1)C[C@H]1CCCO1 ZINC000245329249 570066118 /nfs/dbraw/zinc/06/61/18/570066118.db2.gz RXWZAUHHMKIVHV-DNQXCXABSA-N 0 1 467.610 3.570 50 30 JHEAMN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245330646 570066982 /nfs/dbraw/zinc/06/69/82/570066982.db2.gz ZYAQFKLLJPJQTR-NFBKMPQASA-N 0 1 476.614 3.666 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](CCSC)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000248204860 570076162 /nfs/dbraw/zinc/07/61/62/570076162.db2.gz AKEKEHGOZRVUMT-OJZVVMIASA-N 0 1 496.032 3.989 50 30 JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)c3nc4ccccc4[nH]3)C1=O)O2 ZINC000263584911 570170826 /nfs/dbraw/zinc/17/08/26/570170826.db2.gz CATVBIMJPNCUQC-IBFXPSGJSA-N 0 1 487.512 3.796 50 30 biogenic JHEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000012614303 195054582 /nfs/dbraw/zinc/05/45/82/195054582.db2.gz XSEVJRDKJAUDCH-QFIPXVFZSA-N 0 1 459.462 3.805 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000096298278 130052610 /nfs/dbraw/zinc/05/26/10/130052610.db2.gz NFHBIZBUKMPGNB-VOIUYBSRSA-N 0 1 489.528 3.589 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c1 ZINC000102549840 130202738 /nfs/dbraw/zinc/20/27/38/130202738.db2.gz JZLBQCMKTHJPQD-ZHHPLPSFSA-N 0 1 467.518 3.705 50 30 JHEAMN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102618348 130225358 /nfs/dbraw/zinc/22/53/58/130225358.db2.gz GZFJDPWHBROAAJ-NXLSWJSLSA-N 0 1 480.561 3.620 50 30 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LSRPKSAYXIMZIB-AVRDEDQJSA-N 0 1 458.624 3.909 50 30 JHEAMN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C(C)C ZINC000036309465 518980738 /nfs/dbraw/zinc/98/07/38/518980738.db2.gz DUWUNQGQPSPYGI-XUZZJYLKSA-N 0 1 472.651 3.835 50 30 JHEAMN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C1CC1 ZINC000036309479 518982078 /nfs/dbraw/zinc/98/20/78/518982078.db2.gz FATNKPJJLDJODW-XUZZJYLKSA-N 0 1 470.635 3.589 50 30 JHEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)cc(OCC)c1O ZINC000009311354 519124267 /nfs/dbraw/zinc/12/42/67/519124267.db2.gz CYVPOUPZVQKXKH-UNOMPAQXSA-N 0 1 452.532 3.749 50 30 JHEAMN C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 ZINC000014744907 519288348 /nfs/dbraw/zinc/28/83/48/519288348.db2.gz KUJCBGPGFUHTSW-IBGZPJMESA-N 0 1 463.607 3.560 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000009209600 519762366 /nfs/dbraw/zinc/76/23/66/519762366.db2.gz ULFZUCIPZXDAEP-JOCHJYFZSA-N 0 1 470.591 3.693 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009160188 519762370 /nfs/dbraw/zinc/76/23/70/519762370.db2.gz RSWNYUXHZSPHPB-DEOSSOPVSA-N 0 1 482.552 3.771 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000009302135 520465374 /nfs/dbraw/zinc/46/53/74/520465374.db2.gz WDGXYZFFVAVAHP-NPJIAGGLSA-N 0 1 494.588 3.628 50 30 JHEAMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N ZINC000009933366 520623184 /nfs/dbraw/zinc/62/31/84/520623184.db2.gz YCRVBCTWVVFWJQ-WJDWOHSUSA-N 0 1 486.347 3.581 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000009356653 520774641 /nfs/dbraw/zinc/77/46/41/520774641.db2.gz NMVOIVGTXLBPMV-JOCHJYFZSA-N 0 1 455.507 3.803 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009123622 520843580 /nfs/dbraw/zinc/84/35/80/520843580.db2.gz OJWXTRWRNZVCKK-NPJIAGGLSA-N 0 1 494.588 3.628 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)ccc2OC)cc1Cl ZINC000004014404 520875386 /nfs/dbraw/zinc/87/53/86/520875386.db2.gz VTUZEDNPOPAXSK-JOCHJYFZSA-N 0 1 488.968 3.896 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000009086274 521267929 /nfs/dbraw/zinc/26/79/29/521267929.db2.gz KYGSFQZBELTJMI-QFIPXVFZSA-N 0 1 455.507 3.717 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C ZINC000009308703 521359607 /nfs/dbraw/zinc/35/96/07/521359607.db2.gz UIAOBGXOOWAAHZ-QHCPKHFHSA-N 0 1 490.560 3.982 50 30 JHEAMN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020443827 521414394 /nfs/dbraw/zinc/41/43/94/521414394.db2.gz AMLUTDJTJZQFHD-WAIKUNEKSA-N 0 1 450.535 3.549 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C ZINC000009360089 524021050 /nfs/dbraw/zinc/02/10/50/524021050.db2.gz QFYAIBNACUCNET-JOCHJYFZSA-N 0 1 475.501 3.600 50 30 JHEAMN 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CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020229282 555719781 /nfs/dbraw/zinc/71/97/81/555719781.db2.gz KMGMIPKFEOTXLK-DEOSSOPVSA-N 0 1 464.562 3.776 50 30 JHEAMN C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2Cl)N(CC)CC)c1 ZINC000012765408 556109651 /nfs/dbraw/zinc/10/96/51/556109651.db2.gz QLQYDLLBGCFTHJ-NRFANRHFSA-N 0 1 450.004 3.617 50 30 JHEAMN CCCCCCn1nc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c2ccccc2c1=O ZINC000012877045 556122151 /nfs/dbraw/zinc/12/21/51/556122151.db2.gz YUPFRTNBTSPJEH-SFHVURJKSA-N 0 1 452.536 3.775 50 30 JHEAMN CCCCCCn1nc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)c2ccccc2c1=O ZINC000012877045 556122153 /nfs/dbraw/zinc/12/21/53/556122153.db2.gz YUPFRTNBTSPJEH-SFHVURJKSA-N 0 1 452.536 3.775 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000016805747 556162072 /nfs/dbraw/zinc/16/20/72/556162072.db2.gz SDNMIEQAHLXOHF-QFIPXVFZSA-N 0 1 465.502 3.653 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000017722825 556264589 /nfs/dbraw/zinc/26/45/89/556264589.db2.gz OYWJODSMLODSRH-VPNXBQJBSA-N 0 1 457.574 3.624 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000027663837 556303071 /nfs/dbraw/zinc/30/30/71/556303071.db2.gz BMHURLSROJYEGV-NRFANRHFSA-N 0 1 450.491 3.590 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000013123054 556339266 /nfs/dbraw/zinc/33/92/66/556339266.db2.gz DTHRCRINDDAFTM-QHCPKHFHSA-N 0 1 477.469 3.847 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000013127155 556342695 /nfs/dbraw/zinc/34/26/95/556342695.db2.gz NFHBIZBUKMPGNB-FYSMJZIKSA-N 0 1 489.528 3.589 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000008440556 569590043 /nfs/dbraw/zinc/59/00/43/569590043.db2.gz CIIWNVKIAWTUIX-QFIPXVFZSA-N 0 1 453.491 3.580 50 30 JHEAMN C[C@H]1Oc2ccc(NS(=O)(=O)c3ccccc3C#N)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035910010 569725261 /nfs/dbraw/zinc/72/52/61/569725261.db2.gz UKPMLYSQTDNGMN-QGZVFWFLSA-N 0 1 479.533 3.850 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101287763 569789426 /nfs/dbraw/zinc/78/94/26/569789426.db2.gz ZFGOFEDDGBOKPZ-JBCNATCCSA-N 0 1 485.378 3.997 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccc(OC)c1OC ZINC000102869608 569825869 /nfs/dbraw/zinc/82/58/69/569825869.db2.gz UMZCLXKCCSSDEI-HOGKFDNTSA-N 0 1 469.534 3.807 50 30 JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1 ZINC000102872933 569825948 /nfs/dbraw/zinc/82/59/48/569825948.db2.gz YPWDJTDCDAVXFW-ASBZNUFUSA-N 0 1 497.393 3.697 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102930612 569828099 /nfs/dbraw/zinc/82/80/99/569828099.db2.gz PMYCQLYYFPSCBU-AYWGPLOBSA-N 0 1 484.980 3.801 50 30 JHEAMN 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C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309630 518983343 /nfs/dbraw/zinc/98/33/43/518983343.db2.gz IGKUJLSMHMPHQI-REWPJTCUSA-N 0 1 476.614 3.668 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000012468643 520329145 /nfs/dbraw/zinc/32/91/45/520329145.db2.gz HXBGDCGZFXDGAF-HSZRJFAPSA-N 0 1 468.550 3.633 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009045276 520418732 /nfs/dbraw/zinc/41/87/32/520418732.db2.gz ZRPPZEBAHRWGCA-SBXHHDGASA-N 0 1 482.577 3.866 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020358588 520469655 /nfs/dbraw/zinc/46/96/55/520469655.db2.gz GWJVRDKDERWPAD-OSPHWJPCSA-N 0 1 464.562 3.939 50 30 JHEAMN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CCN(C)C ZINC000020437706 520599062 /nfs/dbraw/zinc/59/90/62/520599062.db2.gz BNIHQRUCTCTPCB-NDEPHWFRSA-N 0 1 487.556 3.874 50 30 JHEAMN 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COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1C ZINC000009046166 524021189 /nfs/dbraw/zinc/02/11/89/524021189.db2.gz BJPTYRNTKBWATP-JOCHJYFZSA-N 0 1 467.566 3.681 50 30 JHEAMN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009362775 524033508 /nfs/dbraw/zinc/03/35/08/524033508.db2.gz STBQSLJZYVBNNG-RUZDIDTESA-N 0 1 478.589 3.867 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000015924932 525222622 /nfs/dbraw/zinc/22/26/22/525222622.db2.gz RAZSEGIFXYCEOW-MZNJEOGPSA-N 0 1 473.529 3.884 50 30 JHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000009361144 525514997 /nfs/dbraw/zinc/51/49/97/525514997.db2.gz DRLJJKOSLPYWIF-IQGLISFBSA-N 0 1 486.572 3.941 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102886390 536539537 /nfs/dbraw/zinc/53/95/37/536539537.db2.gz VEVVEGLWOJEMMF-ZHHPLPSFSA-N 0 1 469.534 3.894 50 30 JHEAMN 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C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000008858175 554755050 /nfs/dbraw/zinc/75/50/50/554755050.db2.gz QDBNQWSZGAXKBX-QHCPKHFHSA-N 0 1 482.964 3.815 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000008926887 554824326 /nfs/dbraw/zinc/82/43/26/554824326.db2.gz ZSAMETCKRYGVNN-RUZDIDTESA-N 0 1 494.588 3.646 50 30 JHEAMN COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N ZINC000008965815 554841009 /nfs/dbraw/zinc/84/10/09/554841009.db2.gz MFQIKVMNEDPWQM-UHFFFAOYSA-N 0 1 478.530 3.968 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000013569595 555508009 /nfs/dbraw/zinc/50/80/09/555508009.db2.gz RBRWBIHCSPENDM-SFHVURJKSA-N 0 1 498.513 3.940 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000013750827 555609322 /nfs/dbraw/zinc/60/93/22/555609322.db2.gz BMHSJKLLQUFRGW-NRFANRHFSA-N 0 1 458.942 3.887 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000020262846 555745103 /nfs/dbraw/zinc/74/51/03/555745103.db2.gz KDHQCTSFYFOCGZ-QHCPKHFHSA-N 0 1 468.525 3.525 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020264846 555747370 /nfs/dbraw/zinc/74/73/70/555747370.db2.gz HSKLSWUEWYALRQ-QHCPKHFHSA-N 0 1 468.525 3.525 50 30 JHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cc(OC)ccc1OC ZINC000020310580 555769252 /nfs/dbraw/zinc/76/92/52/555769252.db2.gz VATRGXGUEOEEIE-QHCPKHFHSA-N 0 1 468.550 3.638 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000012757857 556108517 /nfs/dbraw/zinc/10/85/17/556108517.db2.gz GKRJTYABYNJOFR-QHCPKHFHSA-N 0 1 468.550 3.633 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127222 556343044 /nfs/dbraw/zinc/34/30/44/556343044.db2.gz QTMNVQYKENLJFC-QFIPXVFZSA-N 0 1 453.491 3.580 50 30 JHEAMN C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccccc3C#N)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035910011 569725211 /nfs/dbraw/zinc/72/52/11/569725211.db2.gz UKPMLYSQTDNGMN-KRWDZBQOSA-N 0 1 479.533 3.850 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000101287197 569789217 /nfs/dbraw/zinc/78/92/17/569789217.db2.gz CTLHDSITRCJXDH-HOGKFDNTSA-N 0 1 474.469 3.961 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000101313321 569792055 /nfs/dbraw/zinc/79/20/55/569792055.db2.gz ZRKIGVASKVMMFI-NPJIAGGLSA-N 0 1 476.573 3.704 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000102930884 569828171 /nfs/dbraw/zinc/82/81/71/569828171.db2.gz HFGVQKZZRFVEQH-HOGKFDNTSA-N 0 1 488.968 3.739 50 30 JHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)nc1C ZINC000102931895 569828666 /nfs/dbraw/zinc/82/86/66/569828666.db2.gz KOENGOYYNOXSPD-GHNGSUTGSA-N 0 1 464.499 3.960 50 30 JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3c[nH]c4ccccc34)C1=O)O2 ZINC000103147032 569833375 /nfs/dbraw/zinc/83/33/75/569833375.db2.gz KGLBHXZKLBDNOP-BSKIJULFSA-N 0 1 486.524 3.882 50 30 biogenic JHEAMN O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2 ZINC000053319485 569852457 /nfs/dbraw/zinc/85/24/57/569852457.db2.gz FLCADTPOJQANCL-UHFFFAOYSA-N 0 1 490.310 3.996 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000217612550 569880575 /nfs/dbraw/zinc/88/05/75/569880575.db2.gz OYWJODSMLODSRH-LPTAHIICSA-N 0 1 457.574 3.624 50 30 JHEAMN CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533648 570103314 /nfs/dbraw/zinc/10/33/14/570103314.db2.gz OTISSVUPJCZLPE-UDJHPYLYSA-N 0 1 496.652 3.724 50 30 biogenic JHEAMN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O ZINC000003004581 194200361 /nfs/dbraw/zinc/20/03/61/194200361.db2.gz MNXQUULPHXZRMK-WQRHYEAKSA-N 0 1 498.513 3.869 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C ZINC000004008663 194369186 /nfs/dbraw/zinc/36/91/86/194369186.db2.gz CORYWUUZPLHWEF-VWLOTQADSA-N 0 1 476.573 3.779 50 30 JHEAMN COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@@H]2C)c1 ZINC000059408828 195399155 /nfs/dbraw/zinc/39/91/55/195399155.db2.gz KBUPCJZFFJTKRF-CHRHVFMQSA-N 0 1 450.579 3.619 50 30 biogenic JHEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102533479 130187399 /nfs/dbraw/zinc/18/73/99/130187399.db2.gz APEPSRWPZAOMQH-ONLXDWTESA-N 0 1 490.600 3.887 50 30 JHEAMN CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102547170 130201575 /nfs/dbraw/zinc/20/15/75/130201575.db2.gz FEOWMFDDINMKAQ-AYWGPLOBSA-N 0 1 452.526 3.532 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000102562703 130210763 /nfs/dbraw/zinc/21/07/63/130210763.db2.gz DLKXHWXSADNOSV-HOGKFDNTSA-N 0 1 479.920 3.820 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102578967 130215790 /nfs/dbraw/zinc/21/57/90/130215790.db2.gz QMJIQASUMWNRES-GHNGSUTGSA-N 0 1 469.906 3.897 50 30 JHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1 ZINC000102692562 130239700 /nfs/dbraw/zinc/23/97/00/130239700.db2.gz ARZGTSQPOBQQBX-VUDVCMLOSA-N 0 1 466.342 3.602 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102721135 130267007 /nfs/dbraw/zinc/26/70/07/130267007.db2.gz WZTADUWQFAVYJU-LFVOPCPISA-N 0 1 454.435 3.537 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000102805711 130313026 /nfs/dbraw/zinc/31/30/26/130313026.db2.gz ODCJEKZNEHKSHY-GHNGSUTGSA-N 0 1 498.513 3.783 50 30 JHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102886347 130367619 /nfs/dbraw/zinc/36/76/19/130367619.db2.gz QMBSVUNGVCGFIK-NXLSWJSLSA-N 0 1 482.577 3.722 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1 ZINC000102893084 130375313 /nfs/dbraw/zinc/37/53/13/130375313.db2.gz VDKBLSHLHBQKNJ-SOIUSXPSSA-N 0 1 484.508 3.814 50 30 JHEAMN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C1CC1 ZINC000036309480 518981149 /nfs/dbraw/zinc/98/11/49/518981149.db2.gz FATNKPJJLDJODW-URXFXBBRSA-N 0 1 470.635 3.589 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C ZINC000036309223 518985003 /nfs/dbraw/zinc/98/50/03/518985003.db2.gz XJZOUMRPFFKXJP-GMAHTHKFSA-N 0 1 472.651 3.837 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000016731714 519021134 /nfs/dbraw/zinc/02/11/34/519021134.db2.gz MEAOTTSFMZCFRA-HSZRJFAPSA-N 0 1 467.518 3.883 50 30 JHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCOC)cc1OC ZINC000016734643 519047515 /nfs/dbraw/zinc/04/75/15/519047515.db2.gz TZPLJBBEIMLEDW-GYCJOSAFSA-N 0 1 479.529 3.808 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009009196 519061791 /nfs/dbraw/zinc/06/17/91/519061791.db2.gz ZXSNQQAIKRUBPL-OSPHWJPCSA-N 0 1 462.546 3.715 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1 ZINC000011913805 519762347 /nfs/dbraw/zinc/76/23/47/519762347.db2.gz NWQSEGWNJIEKEZ-KNQAVFIVSA-N 0 1 487.549 3.626 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009357414 520469111 /nfs/dbraw/zinc/46/91/11/520469111.db2.gz OHANEKXOSBAUPZ-VAGBDARLSA-N 0 1 464.562 3.782 50 30 JHEAMN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009210237 520857824 /nfs/dbraw/zinc/85/78/24/520857824.db2.gz IPJUHDGEERCOTA-RUZDIDTESA-N 0 1 494.588 3.872 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC ZINC000009177859 521232896 /nfs/dbraw/zinc/23/28/96/521232896.db2.gz VWDHQFWFYSUEOR-NPJIAGGLSA-N 0 1 494.588 3.628 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C ZINC000009160750 521360901 /nfs/dbraw/zinc/36/09/01/521360901.db2.gz XOJGFDICABVXEC-QFIPXVFZSA-N 0 1 494.523 3.812 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000009357509 522171570 /nfs/dbraw/zinc/17/15/70/522171570.db2.gz QTEBVIYJGKZROL-QFIPXVFZSA-N 0 1 475.453 3.616 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009239851 522172668 /nfs/dbraw/zinc/17/26/68/522172668.db2.gz NTWHNPFNUWAAES-QUCCMNQESA-N 0 1 455.894 3.884 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nccs2)cc1 ZINC000016750937 522174093 /nfs/dbraw/zinc/17/40/93/522174093.db2.gz GEMMJIANAHHFLN-HNNXBMFYSA-N 0 1 455.517 3.786 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccco2)nc1C ZINC000009271045 522423670 /nfs/dbraw/zinc/42/36/70/522423670.db2.gz ZHIFEHBZELYIJZ-INIZCTEOSA-N 0 1 454.460 3.623 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000009354319 522920254 /nfs/dbraw/zinc/92/02/54/522920254.db2.gz CLSVPYFVJNJMBU-HXUWFJFHSA-N 0 1 450.403 3.681 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000009271234 523373901 /nfs/dbraw/zinc/37/39/01/523373901.db2.gz IGUHMCSUWYYFSO-IUKMQXEJSA-N 0 1 494.588 3.626 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009086325 523552844 /nfs/dbraw/zinc/55/28/44/523552844.db2.gz JZSCUQHRSCAMHF-DEOSSOPVSA-N 0 1 464.562 3.613 50 30 JHEAMN CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000048332474 524054414 /nfs/dbraw/zinc/05/44/14/524054414.db2.gz FDHOYNTWELUNOM-UHFFFAOYSA-N 0 1 482.433 3.760 50 30 JHEAMN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OC)c3OC)oc21 ZINC000020411908 524257411 /nfs/dbraw/zinc/25/74/11/524257411.db2.gz QMOXFXXAZCZGQH-NRFANRHFSA-N 0 1 480.517 3.599 50 30 biogenic JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000035980694 525222840 /nfs/dbraw/zinc/22/28/40/525222840.db2.gz IHDHXQDUWUNWQL-YOQPTCTGSA-N 0 1 479.529 3.785 50 30 JHEAMN Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1 ZINC000009354261 525369584 /nfs/dbraw/zinc/36/95/84/525369584.db2.gz JDPMNGZSUMFFJK-RUZDIDTESA-N 0 1 494.588 3.646 50 30 JHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000011913763 526028604 /nfs/dbraw/zinc/02/86/04/526028604.db2.gz CEKXSUNKOOOTMI-IRLDBZIGSA-N 0 1 453.560 3.884 50 30 JHEAMN N#CC1(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1 ZINC000009671730 526437592 /nfs/dbraw/zinc/43/75/92/526437592.db2.gz HZEKWQKWJWURNA-UHFFFAOYSA-N 0 1 475.954 3.640 50 30 JHEAMN Cc1nc(-c2cc(S(=O)(=O)Nc3cccc(C#N)c3)cn2C)sc1C(=O)N1CCCCC1 ZINC000065137513 526561584 /nfs/dbraw/zinc/56/15/84/526561584.db2.gz FHRQWMGDQHXBQC-UHFFFAOYSA-N 0 1 469.592 3.756 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102531730 536539623 /nfs/dbraw/zinc/53/96/23/536539623.db2.gz KCDYEEGQGZMELC-XTNNDJGYSA-N 0 1 450.535 3.534 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1F ZINC000102754558 536565192 /nfs/dbraw/zinc/56/51/92/536565192.db2.gz SWOGMNWGBAVLBD-MRJHHRETSA-N 0 1 453.445 3.682 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccccc2OC)cc1F ZINC000102748283 536568536 /nfs/dbraw/zinc/56/85/36/536568536.db2.gz CWCGSMNCTLBADS-GHNGSUTGSA-N 0 1 455.467 3.629 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102533682 536853081 /nfs/dbraw/zinc/85/30/81/536853081.db2.gz GYJDKEFMRGIMLL-MRJHHRETSA-N 0 1 454.479 3.759 50 30 JHEAMN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1 ZINC000001118169 553910885 /nfs/dbraw/zinc/91/08/85/553910885.db2.gz PFFMUFWRBFUBIU-PKOBYXMFSA-N 0 1 458.308 3.912 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000001120260 553911160 /nfs/dbraw/zinc/91/11/60/553911160.db2.gz IFGGGKUEXNODDI-IRLDBZIGSA-N 0 1 465.502 3.629 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000001120275 553911273 /nfs/dbraw/zinc/91/12/73/553911273.db2.gz IFGGGKUEXNODDI-RBBKRZOGSA-N 0 1 465.502 3.629 50 30 JHEAMN COc1cc(OC)cc(N2C(=O)Cc3c2nc2[nH]c(C)nc4nc(N5CCCC5)c(C#N)c3c42)c1 ZINC000002647470 554264743 /nfs/dbraw/zinc/26/47/43/554264743.db2.gz ZGHXRCHSSULDHS-UHFFFAOYSA-N 0 1 469.505 3.524 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl ZINC000008817798 554700935 /nfs/dbraw/zinc/70/09/35/554700935.db2.gz MJXCMJUCFVBSMQ-NRFANRHFSA-N 0 1 491.371 3.913 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C ZINC000008818114 554701466 /nfs/dbraw/zinc/70/14/66/554701466.db2.gz FCLGIVPKZYPSQU-JOCHJYFZSA-N 0 1 481.593 3.856 50 30 JHEAMN 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C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C ZINC000013427159 555400313 /nfs/dbraw/zinc/40/03/13/555400313.db2.gz HVAOKSBLRWJPAD-VWLOTQADSA-N 0 1 476.573 3.860 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000013427164 555400329 /nfs/dbraw/zinc/40/03/29/555400329.db2.gz BOTVSBKSFIXQFX-QHCPKHFHSA-N 0 1 468.550 3.551 50 30 JHEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1OC ZINC000013597486 555529522 /nfs/dbraw/zinc/52/95/22/555529522.db2.gz ANUCOFIKHIZQCQ-AWQFTUOYSA-N 0 1 465.329 3.984 50 30 JHEAMN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccccc1OC ZINC000013692766 555587400 /nfs/dbraw/zinc/58/74/00/555587400.db2.gz ZZNHYMAHNDSRAD-GOSISDBHSA-N 0 1 455.467 3.786 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020192938 555693969 /nfs/dbraw/zinc/69/39/69/555693969.db2.gz UHWMJEMCQJULDF-VWLOTQADSA-N 0 1 486.572 3.885 50 30 JHEAMN 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CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009339554 520419960 /nfs/dbraw/zinc/41/99/60/520419960.db2.gz CPDXTLPVYXMSMI-ZHHPLPSFSA-N 0 1 452.551 3.857 50 30 JHEAMN CCOc1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc(Br)c1OC ZINC000009222747 520672056 /nfs/dbraw/zinc/67/20/56/520672056.db2.gz YEWMJBYRDGQFBN-GFCCVEGCSA-N 0 1 453.314 3.655 50 30 JHEAMN CCOc1cc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)cc(Br)c1OC ZINC000009222747 520672064 /nfs/dbraw/zinc/67/20/64/520672064.db2.gz YEWMJBYRDGQFBN-GFCCVEGCSA-N 0 1 453.314 3.655 50 30 JHEAMN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009361105 520860940 /nfs/dbraw/zinc/86/09/40/520860940.db2.gz VSGSZULTTMIXAR-QFIPXVFZSA-N 0 1 455.507 3.804 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OCC)c2)cc1Cl ZINC000016733711 520876333 /nfs/dbraw/zinc/87/63/33/520876333.db2.gz GLWROSBUCSHSLS-QFIPXVFZSA-N 0 1 488.968 3.983 50 30 JHEAMN 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C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008384559 554567611 /nfs/dbraw/zinc/56/76/11/554567611.db2.gz IFXWCYQONDBFMU-DEOSSOPVSA-N 0 1 480.536 3.691 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008738655 554640304 /nfs/dbraw/zinc/64/03/04/554640304.db2.gz NGYUYYNQVGQLNL-NRFANRHFSA-N 0 1 478.457 3.570 50 30 JHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008779204 554676248 /nfs/dbraw/zinc/67/62/48/554676248.db2.gz QCVYIQYSWYIUTQ-XMMPIXPASA-N 0 1 482.552 3.914 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000008817647 554700702 /nfs/dbraw/zinc/70/07/02/554700702.db2.gz IGENABHHQPWGFQ-QHCPKHFHSA-N 0 1 460.486 3.886 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000008818382 554702113 /nfs/dbraw/zinc/70/21/13/554702113.db2.gz DZVFHZURDIXRJK-QFIPXVFZSA-N 0 1 475.457 3.786 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000008836264 554736140 /nfs/dbraw/zinc/73/61/40/554736140.db2.gz VTTFRRYCNJJGOT-DEOSSOPVSA-N 0 1 491.544 3.968 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008845705 554743642 /nfs/dbraw/zinc/74/36/42/554743642.db2.gz NMUUUVZKZNZJPB-WLRWDXFRSA-N 0 1 478.486 3.861 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008858174 554755036 /nfs/dbraw/zinc/75/50/36/554755036.db2.gz QDBNQWSZGAXKBX-HSZRJFAPSA-N 0 1 482.964 3.815 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000008859331 554755782 /nfs/dbraw/zinc/75/57/82/554755782.db2.gz XFASLUPVXVLSLD-RUZDIDTESA-N 0 1 492.572 3.561 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008859844 554756364 /nfs/dbraw/zinc/75/63/64/554756364.db2.gz KVIUBNMELUYZBH-VWLOTQADSA-N 0 1 494.588 3.785 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008893562 554782576 /nfs/dbraw/zinc/78/25/76/554782576.db2.gz SQWMBUZXBZZGFH-NXLSWJSLSA-N 0 1 482.552 3.759 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000008926689 554824026 /nfs/dbraw/zinc/82/40/26/554824026.db2.gz YBHOHFRAIDHAND-IBGZPJMESA-N 0 1 461.898 3.591 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)s1 ZINC000009190977 554962735 /nfs/dbraw/zinc/96/27/35/554962735.db2.gz UAJWKLDMPMXQFN-SFHVURJKSA-N 0 1 453.451 3.540 50 30 JHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000009324570 555097244 /nfs/dbraw/zinc/09/72/44/555097244.db2.gz AJFJMNLMJHATCU-QHCPKHFHSA-N 0 1 482.577 3.879 50 30 JHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000013426774 555399990 /nfs/dbraw/zinc/39/99/90/555399990.db2.gz JQWRPJCZNCIMAL-OAQYLSRUSA-N 0 1 458.917 3.780 50 30 JHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000013569581 555507946 /nfs/dbraw/zinc/50/79/46/555507946.db2.gz QBYIIDBFACJFMT-HXUWFJFHSA-N 0 1 477.344 3.905 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000013597884 555529485 /nfs/dbraw/zinc/52/94/85/555529485.db2.gz JDOQRWBMGZMBHX-HXUWFJFHSA-N 0 1 473.367 3.906 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000013597884 555529488 /nfs/dbraw/zinc/52/94/88/555529488.db2.gz JDOQRWBMGZMBHX-HXUWFJFHSA-N 0 1 473.367 3.906 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000019898528 555534046 /nfs/dbraw/zinc/53/40/46/555534046.db2.gz YJZPVGOYRZVCRZ-DEOSSOPVSA-N 0 1 478.589 3.903 50 30 JHEAMN Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000013610053 555534114 /nfs/dbraw/zinc/53/41/14/555534114.db2.gz MWFSICMJCLFXCI-MZJWZYIUSA-N 0 1 481.988 3.622 50 30 JHEAMN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020065113 555624795 /nfs/dbraw/zinc/62/47/95/555624795.db2.gz SSCWNAOMLCYVDJ-QHCPKHFHSA-N 0 1 483.996 3.707 50 30 JHEAMN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000012574643 556074991 /nfs/dbraw/zinc/07/49/91/556074991.db2.gz LUNATRFFEPNAKN-QFIPXVFZSA-N 0 1 470.953 3.649 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000017124130 556220610 /nfs/dbraw/zinc/22/06/10/556220610.db2.gz UPIGAHDLUGCWCP-GOSISDBHSA-N 0 1 479.514 3.733 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000026459190 556254609 /nfs/dbraw/zinc/25/46/09/556254609.db2.gz BLERJZQVGNCVEI-NRFANRHFSA-N 0 1 465.433 3.992 50 30 JHEAMN CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[n-]c(NC(=O)C(C)C)nc3N[C@H](C)[C@H]2C)c1 ZINC000008384332 569589377 /nfs/dbraw/zinc/58/93/77/569589377.db2.gz UUZCQQBZJXZSFQ-RTBURBONSA-O 0 1 483.637 3.862 50 30 JHEAMN C#CCOC[C@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316003 569761956 /nfs/dbraw/zinc/76/19/56/569761956.db2.gz POKHIWOZNTWRLK-HSZRJFAPSA-N 0 1 463.578 3.647 50 30 JHEAMN C#CCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340846 569763989 /nfs/dbraw/zinc/76/39/89/569763989.db2.gz YFSJOVICKKPWOK-DEOSSOPVSA-N 0 1 488.607 3.569 50 30 JHEAMN COc1ccc(NC(=O)C(O)=CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c(OC)c1 ZINC000100721750 569767822 /nfs/dbraw/zinc/76/78/22/569767822.db2.gz ZWZDCRRNFJYVKL-UHFFFAOYSA-N 0 1 498.491 3.703 50 30 JHEAMN CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O ZINC000101904975 569807830 /nfs/dbraw/zinc/80/78/30/569807830.db2.gz FEIKXXBNXGLLGN-RHZWSATBSA-N 0 1 467.478 3.930 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102927949 569827016 /nfs/dbraw/zinc/82/70/16/569827016.db2.gz UNRHTXWLLVNGBG-ZHHPLPSFSA-N 0 1 452.551 3.857 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102927949 569827018 /nfs/dbraw/zinc/82/70/18/569827018.db2.gz UNRHTXWLLVNGBG-ZHHPLPSFSA-N 0 1 452.551 3.857 50 30 JHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102932531 569828767 /nfs/dbraw/zinc/82/87/67/569828767.db2.gz CBSTZQBNJTVPMB-NXLSWJSLSA-N 0 1 482.577 3.871 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000105003749 569849419 /nfs/dbraw/zinc/84/94/19/569849419.db2.gz WYASPYHPISHUHG-NZQKXSOJSA-N 0 1 458.624 3.528 50 30 JHEAMN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C1CC1 ZINC000230111479 570045005 /nfs/dbraw/zinc/04/50/05/570045005.db2.gz FZDIYBPBDDXOPU-ISKFKSNPSA-N 0 1 484.662 3.898 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245329679 570066547 /nfs/dbraw/zinc/06/65/47/570066547.db2.gz VMTBNURSOZLROA-NFBKMPQASA-N 0 1 476.614 3.668 50 30 JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCn3ccc4ccccc43)C1=O)O2 ZINC000253399609 570096366 /nfs/dbraw/zinc/09/63/66/570096366.db2.gz DCZCMAJGTWTENW-HACONHBVSA-N 0 1 486.524 3.813 50 30 biogenic JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](C)CCc3ccco3)C1=O)O2 ZINC000263585065 570170814 /nfs/dbraw/zinc/17/08/14/570170814.db2.gz DSJJRUZSICAITQ-RMDHYYEKSA-N 0 1 465.502 3.773 50 30 biogenic JHEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102377922 130124811 /nfs/dbraw/zinc/12/48/11/130124811.db2.gz CQCIVRZETATCLL-SBXHHDGASA-N 0 1 482.552 3.675 50 30 JHEAMN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102501173 130154886 /nfs/dbraw/zinc/15/48/86/130154886.db2.gz QVJWLNCOQWYLPH-YDJIHCHBSA-N 0 1 486.908 3.753 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102537603 130192806 /nfs/dbraw/zinc/19/28/06/130192806.db2.gz YEYQNJBYFBZICC-ZHHPLPSFSA-N 0 1 461.518 3.802 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1 ZINC000102548089 130202123 /nfs/dbraw/zinc/20/21/23/130202123.db2.gz QDNPYXNZWTXBHJ-SBXHHDGASA-N 0 1 485.492 3.866 50 30 JHEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102710306 130256698 /nfs/dbraw/zinc/25/66/98/130256698.db2.gz SSDWPWIINVXRQH-ZHHPLPSFSA-N 0 1 464.562 3.739 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000102857843 130327643 /nfs/dbraw/zinc/32/76/43/130327643.db2.gz JZCJXFIFMDDLCD-RPUIFAKWSA-N 0 1 484.508 3.814 50 30 JHEAMN Cc1cc(OCc2ccccc2)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 ZINC000102873362 130344821 /nfs/dbraw/zinc/34/48/21/130344821.db2.gz NLZUMZNOBBYENR-IUKMQXEJSA-N 0 1 471.557 3.952 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102878325 130352135 /nfs/dbraw/zinc/35/21/35/130352135.db2.gz ZRDTZFIOSJWMAH-IUKMQXEJSA-N 0 1 494.588 3.628 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102890297 130371676 /nfs/dbraw/zinc/37/16/76/130371676.db2.gz GHXAUXGAEMVYEV-AYWGPLOBSA-N 0 1 472.453 3.988 50 30 JHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102890472 130372209 /nfs/dbraw/zinc/37/22/09/130372209.db2.gz VIDHHXUOEGIZKC-ZHHPLPSFSA-N 0 1 468.550 3.563 50 30 JHEAMN C#CCOC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306343 518301384 /nfs/dbraw/zinc/30/13/84/518301384.db2.gz XNMYTOBWQDIJIX-QHCPKHFHSA-N 0 1 463.578 3.647 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036309065 518991977 /nfs/dbraw/zinc/99/19/77/518991977.db2.gz WYASPYHPISHUHG-OFNKIYASSA-N 0 1 458.624 3.528 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020264473 519059207 /nfs/dbraw/zinc/05/92/07/519059207.db2.gz VPPDDUYVRJFBER-XMMPIXPASA-N 0 1 480.536 3.691 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000009087157 519061657 /nfs/dbraw/zinc/06/16/57/519061657.db2.gz RUQGMLAPYJDOCQ-NRFANRHFSA-N 0 1 491.525 3.965 50 30 JHEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000009176647 519840063 /nfs/dbraw/zinc/84/00/63/519840063.db2.gz OMXMYKZBPWQOAZ-AYWGPLOBSA-N 0 1 452.526 3.703 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009069515 520419431 /nfs/dbraw/zinc/41/94/31/520419431.db2.gz ZBRJHMUUAIWQFY-HOGKFDNTSA-N 0 1 456.514 3.606 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000009414430 520783751 /nfs/dbraw/zinc/78/37/51/520783751.db2.gz NMVOIVGTXLBPMV-QFIPXVFZSA-N 0 1 455.507 3.803 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000009994123 520875932 /nfs/dbraw/zinc/87/59/32/520875932.db2.gz ZZWJUERGJIHVQE-XMMPIXPASA-N 0 1 464.562 3.613 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl ZINC000009274243 520876489 /nfs/dbraw/zinc/87/64/89/520876489.db2.gz PGUKQLCPAXLULK-OAQYLSRUSA-N 0 1 486.952 3.665 50 30 JHEAMN CCOc1cccc(C(=O)C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1 ZINC000011913849 521316515 /nfs/dbraw/zinc/31/65/15/521316515.db2.gz IDONGBCRNGJYSD-NFBKMPQASA-N 0 1 483.586 3.974 50 30 JHEAMN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020443821 521423827 /nfs/dbraw/zinc/42/38/27/521423827.db2.gz AMLUTDJTJZQFHD-MWTRTKDXSA-N 0 1 450.535 3.549 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000015836979 522171480 /nfs/dbraw/zinc/17/14/80/522171480.db2.gz QDSAUAYLEAXGNJ-GYCJOSAFSA-N 0 1 484.508 3.970 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C ZINC000009370459 522422494 /nfs/dbraw/zinc/42/24/94/522422494.db2.gz UBOKQIZLCFWUPQ-GOSISDBHSA-N 0 1 479.514 3.733 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000016700260 522422796 /nfs/dbraw/zinc/42/27/96/522422796.db2.gz MDMHVZGAIOZRMH-HNNXBMFYSA-N 0 1 485.499 3.991 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccco2)nc1C ZINC000009068014 522423907 /nfs/dbraw/zinc/42/39/07/522423907.db2.gz MWMIJXVTEVFZLM-QGZVFWFLSA-N 0 1 468.487 3.931 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC ZINC000016741847 523564376 /nfs/dbraw/zinc/56/43/76/523564376.db2.gz MCUVRUONJVXYJT-XMMPIXPASA-N 0 1 473.529 3.943 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009411292 523792701 /nfs/dbraw/zinc/79/27/01/523792701.db2.gz ONGRBZVFPSEBKJ-JOCHJYFZSA-N 0 1 455.507 3.716 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C ZINC000009135543 524021531 /nfs/dbraw/zinc/02/15/31/524021531.db2.gz ZHEILSABGIENCF-OAQYLSRUSA-N 0 1 496.951 3.937 50 30 JHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009185631 524911723 /nfs/dbraw/zinc/91/17/23/524911723.db2.gz BQYGYCXSHCYHJW-QHCPKHFHSA-N 0 1 468.550 3.631 50 30 JHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000009292536 524975769 /nfs/dbraw/zinc/97/57/69/524975769.db2.gz FZJJGHPHYXHDRU-HJPURHCSSA-N 0 1 459.502 3.581 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009357336 525220827 /nfs/dbraw/zinc/22/08/27/525220827.db2.gz YPTXIRBWNLMZCC-OAQYLSRUSA-N 0 1 498.944 3.779 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009313375 525222049 /nfs/dbraw/zinc/22/20/49/525222049.db2.gz URGMTHSYOSROSZ-XMMPIXPASA-N 0 1 488.496 3.649 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000015228496 525223022 /nfs/dbraw/zinc/22/30/22/525223022.db2.gz IHDHXQDUWUNWQL-QJQUAVMFSA-N 0 1 479.529 3.785 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000016741697 525388953 /nfs/dbraw/zinc/38/89/53/525388953.db2.gz TXKURJUBPKKFFA-DEOSSOPVSA-N 0 1 488.496 3.649 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 ZINC000033444980 525781545 /nfs/dbraw/zinc/78/15/45/525781545.db2.gz ZVONWOKIMGVVMD-HSZRJFAPSA-N 0 1 490.512 3.895 50 30 JHEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009018942 526025307 /nfs/dbraw/zinc/02/53/07/526025307.db2.gz MILNYBVKSNWIDQ-NRFANRHFSA-N 0 1 485.378 3.668 50 30 JHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1 ZINC000006143476 526258236 /nfs/dbraw/zinc/25/82/36/526258236.db2.gz DXINSLKYPIWPAY-HSZRJFAPSA-N 0 1 452.526 3.743 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)s1 ZINC000009471288 526355201 /nfs/dbraw/zinc/35/52/01/526355201.db2.gz LVUTWVIISSWVEN-GOSISDBHSA-N 0 1 453.451 3.540 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102892408 535688121 /nfs/dbraw/zinc/68/81/21/535688121.db2.gz ZFHQZTNZJMQEKR-HOGKFDNTSA-N 0 1 455.507 3.646 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102702203 535688496 /nfs/dbraw/zinc/68/84/96/535688496.db2.gz GRGBRUWUFWKXFY-ZHHPLPSFSA-N 0 1 469.534 3.955 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000102875506 536566368 /nfs/dbraw/zinc/56/63/68/536566368.db2.gz SPRSRXVQGPXZLF-YDJIHCHBSA-N 0 1 473.367 3.749 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102600355 536854136 /nfs/dbraw/zinc/85/41/36/536854136.db2.gz RUBQAFNNEPRPOT-AYWGPLOBSA-N 0 1 469.534 3.807 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001120349 553911285 /nfs/dbraw/zinc/91/12/85/553911285.db2.gz UZZDFVAIAWIZHM-FPOVZHCZSA-N 0 1 452.463 3.751 50 30 JHEAMN 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C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000016734798 556155933 /nfs/dbraw/zinc/15/59/33/556155933.db2.gz XELCZPLQOGJNCA-QHCPKHFHSA-N 0 1 467.518 3.883 50 30 JHEAMN COc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)n[nH]2)cc1S(=O)(=O)N1CCCCCC1 ZINC000013018846 556210610 /nfs/dbraw/zinc/21/06/10/556210610.db2.gz DERHRLASLKBIJO-UHFFFAOYSA-N 0 1 473.530 3.820 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000017124038 556220694 /nfs/dbraw/zinc/22/06/94/556220694.db2.gz GVEBNVKQAXLZNS-HSZRJFAPSA-N 0 1 460.486 3.891 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1F ZINC000026779536 556261812 /nfs/dbraw/zinc/26/18/12/556261812.db2.gz NBTGGQXAOVYIJJ-OAQYLSRUSA-N 0 1 453.422 3.920 50 30 JHEAMN O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1 ZINC000101062543 569780813 /nfs/dbraw/zinc/78/08/13/569780813.db2.gz HEYIWBWNVHCHPT-LFVOPCPISA-N 0 1 450.292 3.861 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000101287201 569789313 /nfs/dbraw/zinc/78/93/13/569789313.db2.gz CTLHDSITRCJXDH-MOBKVPTQSA-N 0 1 474.469 3.961 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000101313905 569792433 /nfs/dbraw/zinc/79/24/33/569792433.db2.gz REVZHIILSPSRJL-JBCNATCCSA-N 0 1 491.525 3.809 50 30 JHEAMN C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252694333 570094686 /nfs/dbraw/zinc/09/46/86/570094686.db2.gz JCZWRYDTPWMMKC-QUNZTZMLSA-N 0 1 454.615 3.765 50 30 biogenic JHEAMN CCOC(=O)Cc1csc(N=NCc2cc(Br)cc(Br)c2O)n1 ZINC000004290265 194387197 /nfs/dbraw/zinc/38/71/97/194387197.db2.gz CPDZEDHTLWWZAQ-UBKPWBPPSA-N 0 1 463.151 3.925 50 30 JHEAMN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102501590 130155515 /nfs/dbraw/zinc/15/55/15/130155515.db2.gz RBCOVIBVXVTVLF-ZHHPLPSFSA-N 0 1 483.996 3.550 50 30 JHEAMN 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C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)C ZINC000036309545 518980333 /nfs/dbraw/zinc/98/03/33/518980333.db2.gz XBUFHCXWEAQOMU-XUZZJYLKSA-N 0 1 472.651 3.835 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C ZINC000036309224 518990892 /nfs/dbraw/zinc/99/08/92/518990892.db2.gz XJZOUMRPFFKXJP-GGAORHGYSA-N 0 1 472.651 3.837 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000016731712 519020807 /nfs/dbraw/zinc/02/08/07/519020807.db2.gz MEAOTTSFMZCFRA-QHCPKHFHSA-N 0 1 467.518 3.883 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000009014922 519762321 /nfs/dbraw/zinc/76/23/21/519762321.db2.gz IHSQNQOZKQZEIO-DEOSSOPVSA-N 0 1 464.562 3.632 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000009008578 520430113 /nfs/dbraw/zinc/43/01/13/520430113.db2.gz IIQIXLJHRPZECL-IUKMQXEJSA-N 0 1 494.588 3.628 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020358590 520467152 /nfs/dbraw/zinc/46/71/52/520467152.db2.gz GWJVRDKDERWPAD-MZNJEOGPSA-N 0 1 464.562 3.939 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000009271543 520469615 /nfs/dbraw/zinc/46/96/15/520469615.db2.gz XHHWGKADPUIAAM-NXLSWJSLSA-N 0 1 482.552 3.759 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000009244345 520781150 /nfs/dbraw/zinc/78/11/50/520781150.db2.gz VWYKVENLYHHIAK-NXLSWJSLSA-N 0 1 482.577 3.809 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000016732468 520875660 /nfs/dbraw/zinc/87/56/60/520875660.db2.gz MOJLGXBQENYIDN-HSZRJFAPSA-N 0 1 484.980 3.958 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)c(OC)c2)cc1Cl ZINC000016733701 520876120 /nfs/dbraw/zinc/87/61/20/520876120.db2.gz ULJYHIXOXADDMC-OAQYLSRUSA-N 0 1 474.941 3.593 50 30 JHEAMN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020547057 520908440 /nfs/dbraw/zinc/90/84/40/520908440.db2.gz FKTBWCIEAFILCA-DEOSSOPVSA-N 0 1 480.561 3.777 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000000702691 521267589 /nfs/dbraw/zinc/26/75/89/521267589.db2.gz AKKCHXHQMSANAZ-AVRDEDQJSA-N 0 1 455.482 3.990 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1O ZINC000009436678 522917908 /nfs/dbraw/zinc/91/79/08/522917908.db2.gz ROXCZGVZABALRI-RUZDIDTESA-N 0 1 487.508 3.993 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000009271646 522954288 /nfs/dbraw/zinc/95/42/88/522954288.db2.gz IKXSRMSAQWTOOX-DEOSSOPVSA-N 0 1 482.577 3.884 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000009185628 522957254 /nfs/dbraw/zinc/95/72/54/522957254.db2.gz ZMBLHBFOVXSCRR-SFHVURJKSA-N 0 1 456.476 3.853 50 30 JHEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2cc(OC)c(OC)c(OC)c2)c(OC)c1OC ZINC000009319913 523454329 /nfs/dbraw/zinc/45/43/29/523454329.db2.gz CZJDYLJPXQYWSX-SSDVNMTOSA-N 0 1 460.512 3.541 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C ZINC000009374457 524021487 /nfs/dbraw/zinc/02/14/87/524021487.db2.gz QFYAIBNACUCNET-QFIPXVFZSA-N 0 1 475.501 3.600 50 30 JHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009244266 524890172 /nfs/dbraw/zinc/89/01/72/524890172.db2.gz OZGHOPIMSNBNAW-XMMPIXPASA-N 0 1 482.577 3.879 50 30 JHEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@H](C)O1 ZINC000012062012 525074433 /nfs/dbraw/zinc/07/44/33/525074433.db2.gz RRFQSTHCJTWXSZ-MDOVXXIYSA-N 0 1 456.955 3.935 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000016741698 525222571 /nfs/dbraw/zinc/22/25/71/525222571.db2.gz TXKURJUBPKKFFA-XMMPIXPASA-N 0 1 488.496 3.649 50 30 JHEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000009380605 526271681 /nfs/dbraw/zinc/27/16/81/526271681.db2.gz HRMCCDOHMFLPNH-MRXNPFEDSA-N 0 1 452.404 3.742 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000102925191 535416976 /nfs/dbraw/zinc/41/69/76/535416976.db2.gz GQVXORVFVMJIOU-HOGKFDNTSA-N 0 1 456.514 3.606 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000006498869 554546930 /nfs/dbraw/zinc/54/69/30/554546930.db2.gz DXRRKMXJKUHOAX-JOCHJYFZSA-N 0 1 455.507 3.803 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008779529 554676786 /nfs/dbraw/zinc/67/67/86/554676786.db2.gz BEWXIMPODWWIRG-QHCPKHFHSA-N 0 1 468.525 3.525 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000008817953 554701194 /nfs/dbraw/zinc/70/11/94/554701194.db2.gz UPRVJLOGFFNIIS-MRJHHRETSA-N 0 1 458.942 3.731 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000008818278 554701896 /nfs/dbraw/zinc/70/18/96/554701896.db2.gz UNIRFNKJQMWBIZ-JOCHJYFZSA-N 0 1 458.470 3.655 50 30 JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1 ZINC000008826991 554716825 /nfs/dbraw/zinc/71/68/25/554716825.db2.gz CLGSLHAWAIAXBS-QFIPXVFZSA-N 0 1 494.979 3.515 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000008845707 554743615 /nfs/dbraw/zinc/74/36/15/554743615.db2.gz NMUUUVZKZNZJPB-WYRIXSBYSA-N 0 1 478.486 3.861 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008903560 554797690 /nfs/dbraw/zinc/79/76/90/554797690.db2.gz IJTQAAMANBGBDL-JBCNATCCSA-N 0 1 485.378 3.997 50 30 JHEAMN N#C[C@H](C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000013145787 555343484 /nfs/dbraw/zinc/34/34/84/555343484.db2.gz WOSOXLQSJKFGSR-QGZVFWFLSA-N 0 1 489.525 3.599 50 30 JHEAMN N#CC(C(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000013145787 555343489 /nfs/dbraw/zinc/34/34/89/555343489.db2.gz WOSOXLQSJKFGSR-QGZVFWFLSA-N 0 1 489.525 3.599 50 30 JHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1 ZINC000013570629 555508862 /nfs/dbraw/zinc/50/88/62/555508862.db2.gz QCFNGYMAVUOMCS-AEFFLSMTSA-N 0 1 466.342 3.759 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000020149960 555665765 /nfs/dbraw/zinc/66/57/65/555665765.db2.gz JCVJVLBUEJASHO-OAQYLSRUSA-N 0 1 450.491 3.590 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020227681 555718015 /nfs/dbraw/zinc/71/80/15/555718015.db2.gz YZCRSTHWDHEASP-DEOSSOPVSA-N 0 1 464.562 3.776 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020264476 555746546 /nfs/dbraw/zinc/74/65/46/555746546.db2.gz VPPDDUYVRJFBER-DEOSSOPVSA-N 0 1 480.536 3.691 50 30 JHEAMN CCCCCCn1nc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)c2ccccc2c1=O ZINC000012877039 556122134 /nfs/dbraw/zinc/12/21/34/556122134.db2.gz YUPFRTNBTSPJEH-GOSISDBHSA-N 0 1 452.536 3.775 50 30 JHEAMN CCCCCCn1nc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)c2ccccc2c1=O ZINC000012877039 556122135 /nfs/dbraw/zinc/12/21/35/556122135.db2.gz YUPFRTNBTSPJEH-GOSISDBHSA-N 0 1 452.536 3.775 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1F ZINC000026779538 556261793 /nfs/dbraw/zinc/26/17/93/556261793.db2.gz NBTGGQXAOVYIJJ-NRFANRHFSA-N 0 1 453.422 3.920 50 30 JHEAMN O=C1c2cccc3cccc(c32)C(=O)N1CCN1CCN(C[C@H](S)COCc2ccccc2)CC1 ZINC000026781191 556262491 /nfs/dbraw/zinc/26/24/91/556262491.db2.gz WYQJWVVCPPBQIP-QHCPKHFHSA-N 0 1 489.641 3.569 50 30 JHEAMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2c2cc(OC)c3c(c2)OCCO3)cc1 ZINC000062621083 569613502 /nfs/dbraw/zinc/61/35/02/569613502.db2.gz ZZYAAOLSSGDOGV-OAQYLSRUSA-N 0 1 479.485 3.522 50 30 JHEAMN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(-c4cc(F)ccc4F)[nH]c3c2)c1 ZINC000071938786 569699270 /nfs/dbraw/zinc/69/92/70/569699270.db2.gz IBVWRVSTOUTQBN-UHFFFAOYSA-N 0 1 466.469 3.672 50 30 JHEAMN Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccncc3)cc2)c1 ZINC000100456690 569761539 /nfs/dbraw/zinc/76/15/39/569761539.db2.gz NOSXMBRLDNOMIO-NPJIAGGLSA-N 0 1 471.557 3.952 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000101287187 569789330 /nfs/dbraw/zinc/78/93/30/569789330.db2.gz IJTQAAMANBGBDL-MRJHHRETSA-N 0 1 485.378 3.997 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245279527 570061599 /nfs/dbraw/zinc/06/15/99/570061599.db2.gz HBKYAZULEUYQNZ-ZJSXRUAMSA-N 0 1 472.651 3.837 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000245280823 570062162 /nfs/dbraw/zinc/06/21/62/570062162.db2.gz UILCEAOOUOIVAO-ZJSXRUAMSA-N 0 1 472.651 3.837 50 30 JHEAMN 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CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O ZINC000015304322 520779963 /nfs/dbraw/zinc/77/99/63/520779963.db2.gz FEIKXXBNXGLLGN-DKIOLRDMSA-N 0 1 467.478 3.930 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009242836 520881850 /nfs/dbraw/zinc/88/18/50/520881850.db2.gz JNJLQAGMYWERFM-NRFANRHFSA-N 0 1 450.447 3.879 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009359591 521233208 /nfs/dbraw/zinc/23/32/08/521233208.db2.gz HORCLTGDLQTLCR-ZHHPLPSFSA-N 0 1 452.551 3.856 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C ZINC000009282508 521360260 /nfs/dbraw/zinc/36/02/60/521360260.db2.gz DQGPRVDDDWOZAD-JOCHJYFZSA-N 0 1 459.502 3.982 50 30 JHEAMN CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000009191243 521424392 /nfs/dbraw/zinc/42/43/92/521424392.db2.gz CDMVSLHURMQDLT-FQEVSTJZSA-N 0 1 479.514 3.799 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccco2)nc1C ZINC000009462155 522423149 /nfs/dbraw/zinc/42/31/49/522423149.db2.gz JWQDTDIJPQHSFY-MRXNPFEDSA-N 0 1 454.460 3.623 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCO)[C@H]2c2cccc(Br)c2)cc1F ZINC000009969643 523556725 /nfs/dbraw/zinc/55/67/25/523556725.db2.gz LCNXNYQFOPLUSG-SFHVURJKSA-N 0 1 464.287 3.558 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009349911 523793086 /nfs/dbraw/zinc/79/30/86/523793086.db2.gz KBAZZHZSEFLIFJ-QFIPXVFZSA-N 0 1 485.533 3.724 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c1OC ZINC000009359537 524111142 /nfs/dbraw/zinc/11/11/42/524111142.db2.gz BWSWFVKKMQMPRT-JOCHJYFZSA-N 0 1 468.550 3.631 50 30 JHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1 ZINC000016286296 524890677 /nfs/dbraw/zinc/89/06/77/524890677.db2.gz JNXQYDDCPMUWKX-HSZRJFAPSA-N 0 1 477.469 3.847 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1OC ZINC000009087795 525225105 /nfs/dbraw/zinc/22/51/05/525225105.db2.gz RETJHALKTVDBMZ-OAQYLSRUSA-N 0 1 464.430 3.984 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009354941 525386640 /nfs/dbraw/zinc/38/66/40/525386640.db2.gz SOLHONPSNMWBMI-QFIPXVFZSA-N 0 1 470.953 3.649 50 30 JHEAMN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)c(O)c(OC)c3)C2)cc1 ZINC000012391617 525400887 /nfs/dbraw/zinc/40/08/87/525400887.db2.gz WZXCCBSYRXOXJX-ASSNKEHSSA-N 0 1 464.478 3.781 50 30 JHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1 ZINC000009374059 525515488 /nfs/dbraw/zinc/51/54/88/525515488.db2.gz XSWPUZUWJGLBDO-OSPHWJPCSA-N 0 1 496.991 3.964 50 30 JHEAMN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009291555 525518126 /nfs/dbraw/zinc/51/81/26/525518126.db2.gz PCYMDNFXDMKXEF-MWTRTKDXSA-N 0 1 459.502 3.581 50 30 JHEAMN 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COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000012382757 524112735 /nfs/dbraw/zinc/11/27/35/524112735.db2.gz HKKBLOFOOVAELE-RUZDIDTESA-N 0 1 494.588 3.783 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1OC ZINC000009087796 525389655 /nfs/dbraw/zinc/38/96/55/525389655.db2.gz RETJHALKTVDBMZ-NRFANRHFSA-N 0 1 464.430 3.984 50 30 JHEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009301948 525785008 /nfs/dbraw/zinc/78/50/08/525785008.db2.gz DXXZXWINFQMYBQ-HOGKFDNTSA-N 0 1 454.954 3.792 50 30 JHEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c1 ZINC000015228458 526257808 /nfs/dbraw/zinc/25/78/08/526257808.db2.gz OQGLZMBGEMOBBH-RUZDIDTESA-N 0 1 477.605 3.670 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102512104 536569186 /nfs/dbraw/zinc/56/91/86/536569186.db2.gz CKMXVZQGPBQXRY-GHNGSUTGSA-N 0 1 451.460 3.995 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102558288 536855147 /nfs/dbraw/zinc/85/51/47/536855147.db2.gz RHWLAMBDBRBRSN-MOBKVPTQSA-N 0 1 455.507 3.559 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccnc2)cc1 ZINC000000626705 553714696 /nfs/dbraw/zinc/71/46/96/553714696.db2.gz JWLVXPVGJOIITF-XMMPIXPASA-N 0 1 474.513 3.928 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000000702689 553761323 /nfs/dbraw/zinc/76/13/23/553761323.db2.gz AKKCHXHQMSANAZ-GCJKJVERSA-N 0 1 455.482 3.990 50 30 JHEAMN CCOc1cc(C=Nn2c(=S)[nH]nc2C(F)F)ccc1OCc1ccc(C(=O)OC)o1 ZINC000002793598 554349256 /nfs/dbraw/zinc/34/92/56/554349256.db2.gz BXGMGRAYQQXEPS-LSFURLLWSA-N 0 1 452.439 3.744 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008383901 554567414 /nfs/dbraw/zinc/56/74/14/554567414.db2.gz HJALDDSWYLIOHX-CMJOXMDJSA-N 0 1 467.518 3.642 50 30 JHEAMN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000008779205 554676212 /nfs/dbraw/zinc/67/62/12/554676212.db2.gz QCVYIQYSWYIUTQ-DEOSSOPVSA-N 0 1 482.552 3.914 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000008836160 554735912 /nfs/dbraw/zinc/73/59/12/554735912.db2.gz LLQVNEQJYLAOAB-SFHVURJKSA-N 0 1 498.513 3.940 50 30 JHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000008859711 554756394 /nfs/dbraw/zinc/75/63/94/554756394.db2.gz HKJMKBWNBVSPPY-XMMPIXPASA-N 0 1 462.546 3.552 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000008899103 554789788 /nfs/dbraw/zinc/78/97/88/554789788.db2.gz LUIBOIMLDRLYMC-NXLSWJSLSA-N 0 1 464.562 3.619 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000008905011 554799347 /nfs/dbraw/zinc/79/93/47/554799347.db2.gz FHKZWKNDEKCPIG-HSZRJFAPSA-N 0 1 461.518 3.959 50 30 JHEAMN C=CCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 ZINC000008916668 554811029 /nfs/dbraw/zinc/81/10/29/554811029.db2.gz JPBPQZXOKLVHMJ-UHFFFAOYSA-N 0 1 482.012 3.794 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1Cl ZINC000008921856 554818847 /nfs/dbraw/zinc/81/88/47/554818847.db2.gz SHEBSVVXSPDXPO-NRFANRHFSA-N 0 1 458.942 3.887 50 30 JHEAMN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)s1 ZINC000009007747 554861115 /nfs/dbraw/zinc/86/11/15/554861115.db2.gz GVEAYWLFVUZOJQ-INIZCTEOSA-N 0 1 464.385 3.662 50 30 JHEAMN COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n2)cc1 ZINC000009336659 555104414 /nfs/dbraw/zinc/10/44/14/555104414.db2.gz OKMJCLFIUOQHAE-SFHVURJKSA-N 0 1 466.567 3.680 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000013571606 555509942 /nfs/dbraw/zinc/50/99/42/555509942.db2.gz WZLPMYFBNASBOM-IBGZPJMESA-N 0 1 454.435 3.693 50 30 JHEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000019883433 555528050 /nfs/dbraw/zinc/52/80/50/555528050.db2.gz FEKFKFUCTUFAMO-QHCPKHFHSA-N 0 1 452.526 3.860 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1 ZINC000013618956 555537625 /nfs/dbraw/zinc/53/76/25/555537625.db2.gz HNEKAAODVIQWLH-QFIPXVFZSA-N 0 1 470.953 3.649 50 30 JHEAMN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000019943797 555561997 /nfs/dbraw/zinc/56/19/97/555561997.db2.gz CDAKRYFWDCSFBS-YUNKPMOVSA-N 0 1 470.503 3.905 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000019956590 555571425 /nfs/dbraw/zinc/57/14/25/555571425.db2.gz ZGMVUBAHSOWVEP-HXUWFJFHSA-N 0 1 474.941 3.506 50 30 JHEAMN COc1c2occc2c(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N\[O-])c1O ZINC000020111736 555649064 /nfs/dbraw/zinc/64/90/64/555649064.db2.gz FVGCOMCGDAVTNK-XFRWHIHTSA-N 0 1 470.478 3.691 50 30 biogenic JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020229861 555720294 /nfs/dbraw/zinc/72/02/94/555720294.db2.gz JMWQVQFXTZBHTF-RUZDIDTESA-N 0 1 494.588 3.785 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020233297 555724249 /nfs/dbraw/zinc/72/42/49/555724249.db2.gz CQUCJIYOHGWOOZ-VWLOTQADSA-N 0 1 494.588 3.785 50 30 JHEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020308649 555765058 /nfs/dbraw/zinc/76/50/58/555765058.db2.gz UJCIHGBNTYAHGA-XMMPIXPASA-N 0 1 482.552 3.832 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C ZINC000024080664 556119009 /nfs/dbraw/zinc/11/90/09/556119009.db2.gz VWNYYAVDLGJXJQ-HSZRJFAPSA-N 0 1 452.551 3.932 50 30 JHEAMN Cc1cc(=O)[nH]c(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)c1C#N ZINC000013029805 556224552 /nfs/dbraw/zinc/22/45/52/556224552.db2.gz VVLPPJZJQPQGBK-UHFFFAOYSA-N 0 1 482.157 3.609 50 30 JHEAMN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000018195881 556302847 /nfs/dbraw/zinc/30/28/47/556302847.db2.gz JPEAZKBDVMNROQ-LJQANCHMSA-N 0 1 476.489 3.989 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000027663839 556303023 /nfs/dbraw/zinc/30/30/23/556303023.db2.gz BMHURLSROJYEGV-OAQYLSRUSA-N 0 1 450.491 3.590 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000013127635 556344235 /nfs/dbraw/zinc/34/42/35/556344235.db2.gz SDYQMSMUAJSFDW-NRFANRHFSA-N 0 1 462.458 3.870 50 30 JHEAMN C=CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 ZINC000008433251 569589621 /nfs/dbraw/zinc/58/96/21/569589621.db2.gz WZMJZYKSWIKOOD-XMMPIXPASA-N 0 1 474.517 3.914 50 30 JHEAMN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(OC)c1 ZINC000100331601 569757537 /nfs/dbraw/zinc/75/75/37/569757537.db2.gz WHFLELXOWJDHAS-QXMHVHEDSA-N 0 1 468.535 3.720 50 30 JHEAMN C=CCOC[C@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036301533 569759041 /nfs/dbraw/zinc/75/90/41/569759041.db2.gz MINOOZAPZKLUEI-JOCHJYFZSA-N 0 1 451.567 3.891 50 30 JHEAMN CCCCCCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100857089 569772497 /nfs/dbraw/zinc/77/24/97/569772497.db2.gz AZQJLAWOFOXZJJ-YDZHTSKRSA-N 0 1 491.390 3.611 50 30 JHEAMN CC1=CC[C@@H]2C(=O)N(CC#CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@@H]2C1 ZINC000101303785 569790858 /nfs/dbraw/zinc/79/08/58/569790858.db2.gz JFGMEMHIXSNQNC-RRPNLBNLSA-N 0 1 467.613 3.738 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000102175399 569810694 /nfs/dbraw/zinc/81/06/94/569810694.db2.gz DLZHEGKOFYIMNZ-ZHHPLPSFSA-N 0 1 452.551 3.719 50 30 JHEAMN Cc1cc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C ZINC000102175399 569810695 /nfs/dbraw/zinc/81/06/95/569810695.db2.gz DLZHEGKOFYIMNZ-ZHHPLPSFSA-N 0 1 452.551 3.719 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102873064 569825978 /nfs/dbraw/zinc/82/59/78/569825978.db2.gz NTUSNRMBXVFCQA-MOBKVPTQSA-N 0 1 455.507 3.561 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000102931846 569828681 /nfs/dbraw/zinc/82/86/81/569828681.db2.gz ZUCYJXURIUTWGU-HOGKFDNTSA-N 0 1 459.458 3.929 50 30 JHEAMN C#CCOC[C@H](O)CN(CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245330422 570066678 /nfs/dbraw/zinc/06/66/78/570066678.db2.gz YKHPRJGYAYSZLC-RCZVLFRGSA-N 0 1 484.662 3.709 50 30 JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1 ZINC000102538432 130193174 /nfs/dbraw/zinc/19/31/74/130193174.db2.gz LQVPYEZHIAGHHW-ASBZNUFUSA-N 0 1 497.393 3.697 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1 ZINC000102562712 130210802 /nfs/dbraw/zinc/21/08/02/130210802.db2.gz DLKXHWXSADNOSV-MOBKVPTQSA-N 0 1 479.920 3.820 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102583574 130216924 /nfs/dbraw/zinc/21/69/24/130216924.db2.gz VCNZSEQBWYONOF-GHNGSUTGSA-N 0 1 469.906 3.897 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102651682 130232176 /nfs/dbraw/zinc/23/21/76/130232176.db2.gz KABATJIYPXRSGK-PLXCXRCESA-N 0 1 476.510 3.879 50 30 JHEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000102701089 130246498 /nfs/dbraw/zinc/24/64/98/130246498.db2.gz ARZGTSQPOBQQBX-BBAHXNKTSA-N 0 1 466.342 3.602 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102711902 130258197 /nfs/dbraw/zinc/25/81/97/130258197.db2.gz SNPWOPJCOQCLHP-MRJHHRETSA-N 0 1 462.458 3.713 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102716328 130262532 /nfs/dbraw/zinc/26/25/32/130262532.db2.gz ZOAGPPGZLRNKPI-HVESIFNPSA-N 0 1 468.487 3.774 50 30 JHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102798868 130307554 /nfs/dbraw/zinc/30/75/54/130307554.db2.gz HVJMRCFDTRNUGG-SELCWUDQSA-N 0 1 498.513 3.865 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102868273 130341344 /nfs/dbraw/zinc/34/13/44/130341344.db2.gz DHNVITJJJFWSJU-HOGKFDNTSA-N 0 1 455.507 3.646 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)c1 ZINC000102876917 130349871 /nfs/dbraw/zinc/34/98/71/130349871.db2.gz KEQYUBOOQVUYJG-FIMCBBJJSA-N 0 1 451.519 3.867 50 30 JHEAMN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000102882688 130361616 /nfs/dbraw/zinc/36/16/16/130361616.db2.gz VZKVDHJAAZZCAW-WZLGSTDNSA-N 0 1 473.529 3.727 50 30 JHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1 ZINC000102891562 130373533 /nfs/dbraw/zinc/37/35/33/130373533.db2.gz GYHIZZBMLGXSNU-ZHHPLPSFSA-N 0 1 482.577 3.866 50 30 JHEAMN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036306222 518310517 /nfs/dbraw/zinc/31/05/17/518310517.db2.gz MDDKGXQVCLYIQS-JOCHJYFZSA-N 0 1 461.562 3.863 50 30 JHEAMN C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN1CCN(Cc2ccccc2)CC1 ZINC000035991790 518840283 /nfs/dbraw/zinc/84/02/83/518840283.db2.gz BHVLBDMHJWXAMO-HHHXNRCGSA-N 0 1 488.632 3.882 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305336 518983022 /nfs/dbraw/zinc/98/30/22/518983022.db2.gz KCEUONGLAIPSIT-QFIPXVFZSA-N 0 1 481.593 3.900 50 30 JHEAMN C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1OCC ZINC000009460818 519048073 /nfs/dbraw/zinc/04/80/73/519048073.db2.gz YCGFVNRYDZLYKH-DEOSSOPVSA-N 0 1 495.528 3.646 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009158123 519762135 /nfs/dbraw/zinc/76/21/35/519762135.db2.gz QPAKVGZTXGTZTL-RUZDIDTESA-N 0 1 494.588 3.728 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1 ZINC000011913806 519762224 /nfs/dbraw/zinc/76/22/24/519762224.db2.gz NWQSEGWNJIEKEZ-UGKGYDQZSA-N 0 1 487.549 3.626 50 30 JHEAMN CC(C)c1ccc(OCC(=O)ONC(=N)Cc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000006238923 519838144 /nfs/dbraw/zinc/83/81/44/519838144.db2.gz GBTYADTUZLSWIB-UHFFFAOYSA-N 0 1 450.289 3.918 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C ZINC000009993788 520329618 /nfs/dbraw/zinc/32/96/18/520329618.db2.gz YZLPUUYOHSFBFU-DEOSSOPVSA-N 0 1 482.552 3.833 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000009271542 520465595 /nfs/dbraw/zinc/46/55/95/520465595.db2.gz XHHWGKADPUIAAM-SBXHHDGASA-N 0 1 482.552 3.759 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000015952884 520775217 /nfs/dbraw/zinc/77/52/17/520775217.db2.gz VSVVESFCRKIMBV-XMSQKQJNSA-N 0 1 453.491 3.557 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1Cl ZINC000016733703 520876001 /nfs/dbraw/zinc/87/60/01/520876001.db2.gz ULJYHIXOXADDMC-NRFANRHFSA-N 0 1 474.941 3.593 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2OC)cc1Cl ZINC000004014513 520876945 /nfs/dbraw/zinc/87/69/45/520876945.db2.gz CAGZVCPCHRRIAG-OAQYLSRUSA-N 0 1 488.968 3.896 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009380529 521267249 /nfs/dbraw/zinc/26/72/49/521267249.db2.gz IPUYWTYNVJMUIT-VWLOTQADSA-N 0 1 494.588 3.703 50 30 JHEAMN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000009191242 521417167 /nfs/dbraw/zinc/41/71/67/521417167.db2.gz CDMVSLHURMQDLT-HXUWFJFHSA-N 0 1 479.514 3.799 50 30 JHEAMN COc1cc(C=Nn2c(=S)[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc(Br)c1O ZINC000009012989 522001328 /nfs/dbraw/zinc/00/13/28/522001328.db2.gz GTKWJKZKCUKXOV-ZVBGSRNCSA-N 0 1 495.355 3.992 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731275 522163372 /nfs/dbraw/zinc/16/33/72/522163372.db2.gz YQBKCLXUQQMYOP-JOCHJYFZSA-N 0 1 476.460 3.794 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1 ZINC000016736578 522172520 /nfs/dbraw/zinc/17/25/20/522172520.db2.gz QPCSMIVCTOPYDY-QFIPXVFZSA-N 0 1 476.460 3.794 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C ZINC000009370460 522421968 /nfs/dbraw/zinc/42/19/68/522421968.db2.gz UBOKQIZLCFWUPQ-SFHVURJKSA-N 0 1 479.514 3.733 50 30 JHEAMN COc1ccc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)c(OC)c1 ZINC000009850623 523464082 /nfs/dbraw/zinc/46/40/82/523464082.db2.gz LGSBNUAPTXDKKA-UHFFFAOYSA-N 0 1 468.564 3.747 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009411291 523793657 /nfs/dbraw/zinc/79/36/57/523793657.db2.gz ONGRBZVFPSEBKJ-QFIPXVFZSA-N 0 1 455.507 3.716 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000016741678 523795193 /nfs/dbraw/zinc/79/51/93/523795193.db2.gz BMGGQCNAPXMEPQ-QFIPXVFZSA-N 0 1 451.519 3.980 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C ZINC000009375267 524022439 /nfs/dbraw/zinc/02/24/39/524022439.db2.gz KCVUAAIWKJDYAE-QFIPXVFZSA-N 0 1 475.501 3.600 50 30 JHEAMN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000009357353 524052675 /nfs/dbraw/zinc/05/26/75/524052675.db2.gz STBQSLJZYVBNNG-VWLOTQADSA-N 0 1 478.589 3.867 50 30 JHEAMN Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1 ZINC000011332758 524194420 /nfs/dbraw/zinc/19/44/20/524194420.db2.gz SHOKFGQBORDOQM-IBGZPJMESA-N 0 1 483.590 3.992 50 30 JHEAMN Cc1ccc(N2C(=O)C(=CNc3ccc(I)c(C)c3)C(=O)NC2=S)cc1 ZINC000009262137 524929476 /nfs/dbraw/zinc/92/94/76/524929476.db2.gz PQMRJCHPCDEMAF-SBUZPKSBSA-N 0 1 477.327 3.674 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)c(OC)c1 ZINC000009350798 525221194 /nfs/dbraw/zinc/22/11/94/525221194.db2.gz HKNQEVUUDSIVDQ-HSZRJFAPSA-N 0 1 468.550 3.631 50 30 JHEAMN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1 ZINC000011865349 525768596 /nfs/dbraw/zinc/76/85/96/525768596.db2.gz OJLVXKDPZIMHCG-YSPCRFRPSA-N 0 1 470.525 3.798 50 30 biogenic JHEAMN Cn1c2cc(NS(=O)(=O)c3cccc(C#N)c3)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000045941145 527096403 /nfs/dbraw/zinc/09/64/03/527096403.db2.gz UCMYRVMNQQHIGT-UHFFFAOYSA-N 0 1 468.535 3.840 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102533688 536853486 /nfs/dbraw/zinc/85/34/86/536853486.db2.gz GYJDKEFMRGIMLL-JBCNATCCSA-N 0 1 454.479 3.759 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000102553629 536854986 /nfs/dbraw/zinc/85/49/86/536854986.db2.gz MSRLVKDTZNEBBQ-MOBKVPTQSA-N 0 1 455.507 3.559 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2OC)nc1C ZINC000008738473 554640025 /nfs/dbraw/zinc/64/00/25/554640025.db2.gz OZZALGZSKVHYBT-KRWDZBQOSA-N 0 1 468.487 3.931 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008779364 554676610 /nfs/dbraw/zinc/67/66/10/554676610.db2.gz SUVBINBQXXLFQZ-KRWDZBQOSA-N 0 1 479.470 3.929 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000008817795 554700911 /nfs/dbraw/zinc/70/09/11/554700911.db2.gz QKECGTPUPPYZQE-QHCPKHFHSA-N 0 1 450.535 3.790 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C ZINC000008827123 554717147 /nfs/dbraw/zinc/71/71/47/554717147.db2.gz KOLSAVXZRVRJLS-NRFANRHFSA-N 0 1 463.465 3.731 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008827071 554717162 /nfs/dbraw/zinc/71/71/62/554717162.db2.gz NECKHDABEGWBJY-DEOSSOPVSA-N 0 1 489.528 3.722 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000008859917 554756404 /nfs/dbraw/zinc/75/64/04/554756404.db2.gz LRJNPTLIOCPMFY-JOCHJYFZSA-N 0 1 470.953 3.649 50 30 JHEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1 ZINC000008871154 554766103 /nfs/dbraw/zinc/76/61/03/554766103.db2.gz RRFQSTHCJTWXSZ-STXHMFSFSA-N 0 1 456.955 3.935 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000008892623 554781019 /nfs/dbraw/zinc/78/10/19/554781019.db2.gz YWGIFRKWWNHPPL-RUZDIDTESA-N 0 1 494.588 3.783 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC ZINC000008914996 554808037 /nfs/dbraw/zinc/80/80/37/554808037.db2.gz UMWNYFDMVJRBDD-QHCPKHFHSA-N 0 1 498.576 3.640 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C ZINC000008926828 554824191 /nfs/dbraw/zinc/82/41/91/554824191.db2.gz CJZHRRSTRDZFRJ-XMMPIXPASA-N 0 1 464.562 3.694 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000019898526 555534112 /nfs/dbraw/zinc/53/41/12/555534112.db2.gz YJZPVGOYRZVCRZ-XMMPIXPASA-N 0 1 478.589 3.903 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928641 555544344 /nfs/dbraw/zinc/54/43/44/555544344.db2.gz JZWYVNPVOGMGSV-QHCPKHFHSA-N 0 1 451.567 3.600 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)cc1C ZINC000019928641 555544350 /nfs/dbraw/zinc/54/43/50/555544350.db2.gz JZWYVNPVOGMGSV-QHCPKHFHSA-N 0 1 451.567 3.600 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928895 555545121 /nfs/dbraw/zinc/54/51/21/555545121.db2.gz AJVYXXQUNINZRQ-XMMPIXPASA-N 0 1 482.577 3.941 50 30 JHEAMN COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000013801862 555621788 /nfs/dbraw/zinc/62/17/88/555621788.db2.gz OEQMOXBXERJHBB-QFIPXVFZSA-N 0 1 457.578 3.849 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020229284 555719712 /nfs/dbraw/zinc/71/97/12/555719712.db2.gz KMGMIPKFEOTXLK-XMMPIXPASA-N 0 1 464.562 3.776 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000020229087 555719790 /nfs/dbraw/zinc/71/97/90/555719790.db2.gz NDUCRVDNKMHRHJ-RUZDIDTESA-N 0 1 492.572 3.561 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020263532 555745828 /nfs/dbraw/zinc/74/58/28/555745828.db2.gz YRKQVHQAFUJCCV-VWLOTQADSA-N 0 1 494.588 3.785 50 30 JHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cccc(OC)c1OC ZINC000020310563 555769310 /nfs/dbraw/zinc/76/93/10/555769310.db2.gz BOMBWJAMOZBYPQ-QFIPXVFZSA-N 0 1 468.550 3.638 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334082 556129588 /nfs/dbraw/zinc/12/95/88/556129588.db2.gz QCWXUIKJQWMKFZ-DEOSSOPVSA-N 0 1 463.578 3.766 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024334082 556129591 /nfs/dbraw/zinc/12/95/91/556129591.db2.gz QCWXUIKJQWMKFZ-DEOSSOPVSA-N 0 1 463.578 3.766 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000017887287 556270012 /nfs/dbraw/zinc/27/00/12/556270012.db2.gz ORZCSGVZPMCBKW-RUZDIDTESA-N 0 1 494.588 3.783 50 30 JHEAMN COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc2c[nH]nc2c1 ZINC000034394106 569640073 /nfs/dbraw/zinc/64/00/73/569640073.db2.gz RITJETIJBGFZSI-UHFFFAOYSA-N 0 1 458.522 3.836 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2cccc(Br)c2)cc1 ZINC000066088839 569676755 /nfs/dbraw/zinc/67/67/55/569676755.db2.gz CKAKSIHLUITNLQ-IBGZPJMESA-N 0 1 476.323 3.655 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000096101599 569732727 /nfs/dbraw/zinc/73/27/27/569732727.db2.gz BQKVTWUOAZBTPB-OAQYLSRUSA-N 0 1 453.445 3.839 50 30 JHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000101294108 569789901 /nfs/dbraw/zinc/78/99/01/569789901.db2.gz RIRQPSWLDGDDQZ-ZHHPLPSFSA-N 0 1 450.535 3.633 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102882854 569826547 /nfs/dbraw/zinc/82/65/47/569826547.db2.gz VIHCJTKUBOMQQN-SELCWUDQSA-N 0 1 498.513 3.783 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102927946 569827024 /nfs/dbraw/zinc/82/70/24/569827024.db2.gz UNRHTXWLLVNGBG-AYWGPLOBSA-N 0 1 452.551 3.857 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000102927946 569827026 /nfs/dbraw/zinc/82/70/26/569827026.db2.gz UNRHTXWLLVNGBG-AYWGPLOBSA-N 0 1 452.551 3.857 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000102929924 569827924 /nfs/dbraw/zinc/82/79/24/569827924.db2.gz GWLKDHQUYRNIFK-ZHHPLPSFSA-N 0 1 452.551 3.857 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000104192612 569842752 /nfs/dbraw/zinc/84/27/52/569842752.db2.gz VHMKQMAHHJSPAN-UYTDBDHRSA-N 0 1 470.528 3.935 50 30 JHEAMN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@@H](C)C(C)(C)O ZINC000169677961 569869076 /nfs/dbraw/zinc/86/90/76/569869076.db2.gz LSRPKSAYXIMZIB-PGRDOPGGSA-N 0 1 458.624 3.909 50 30 JHEAMN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)[C@H](C)C(C)(C)O ZINC000245326674 570064960 /nfs/dbraw/zinc/06/49/60/570064960.db2.gz HAQUVZGIEZRBDY-XMSQKQJNSA-N 0 1 458.624 3.909 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000248234092 570076475 /nfs/dbraw/zinc/07/64/75/570076475.db2.gz LWGMZSXGBRSPCX-QUOGVSKYSA-N 0 1 477.564 3.825 50 30 JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3ccccc3)C1=O)O2 ZINC000253414196 570098558 /nfs/dbraw/zinc/09/85/58/570098558.db2.gz WSYBBOKEKJDOHN-BMNAETFISA-N 0 1 461.514 3.791 50 30 biogenic JHEAMN 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30 JHEAMN CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)c1 ZINC000102568595 130213565 /nfs/dbraw/zinc/21/35/65/130213565.db2.gz GKQQHQAYGYYKFC-SBXHHDGASA-N 0 1 472.497 3.873 50 30 JHEAMN CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1 ZINC000102655212 130233441 /nfs/dbraw/zinc/23/34/41/130233441.db2.gz CEFVADQTJKLJKP-AYWGPLOBSA-N 0 1 467.518 3.705 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000102717308 130263706 /nfs/dbraw/zinc/26/37/06/130263706.db2.gz MSRJQCHRKMHWMB-SBXHHDGASA-N 0 1 482.577 3.727 50 30 JHEAMN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 ZINC000102771151 130295486 /nfs/dbraw/zinc/29/54/86/130295486.db2.gz ZVUYFBHLURVUES-ONDFOOFZSA-N 0 1 486.572 3.785 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1 ZINC000102864631 130336442 /nfs/dbraw/zinc/33/64/42/130336442.db2.gz KKKNENQTXIPZJP-LFVOPCPISA-N 0 1 460.324 3.916 50 30 JHEAMN 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ZINC000009994276 520327350 /nfs/dbraw/zinc/32/73/50/520327350.db2.gz JULTVCZQOURBNR-DEOSSOPVSA-N 0 1 482.552 3.833 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)c1 ZINC000009328776 520469721 /nfs/dbraw/zinc/46/97/21/520469721.db2.gz OHANEKXOSBAUPZ-WZLGSTDNSA-N 0 1 464.562 3.782 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1 ZINC000009302136 520469988 /nfs/dbraw/zinc/46/99/88/520469988.db2.gz WDGXYZFFVAVAHP-IUKMQXEJSA-N 0 1 494.588 3.628 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000009301985 520470484 /nfs/dbraw/zinc/47/04/84/520470484.db2.gz YRUDDISUKUUHFL-IUKMQXEJSA-N 0 1 494.588 3.628 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000015952881 520782934 /nfs/dbraw/zinc/78/29/34/520782934.db2.gz VSVVESFCRKIMBV-AVRDEDQJSA-N 0 1 453.491 3.557 50 30 JHEAMN CC1=CC[C@H]2C(=O)N(CC#CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)C(=O)[C@H]2C1 ZINC000020533363 520876614 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/nfs/dbraw/zinc/16/40/37/522164037.db2.gz PBCWFIIRFHIKDS-FKIZINRSSA-N 0 1 491.525 3.739 50 30 JHEAMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009243055 522172431 /nfs/dbraw/zinc/17/24/31/522172431.db2.gz PBCWFIIRFHIKDS-YUNKPMOVSA-N 0 1 491.525 3.739 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000015885023 522919797 /nfs/dbraw/zinc/91/97/97/522919797.db2.gz DESWPCPTVGFMPK-JOCHJYFZSA-N 0 1 463.442 3.544 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000009041443 523553459 /nfs/dbraw/zinc/55/34/59/523553459.db2.gz BMWOAQJNPPFMCM-QHCPKHFHSA-N 0 1 484.980 3.958 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000009270629 523555290 /nfs/dbraw/zinc/55/52/90/523555290.db2.gz JDOQRWBMGZMBHX-FQEVSTJZSA-N 0 1 473.367 3.906 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000009270629 523555296 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C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008440918 569590173 /nfs/dbraw/zinc/59/01/73/569590173.db2.gz LGPCTSCDOMBRBR-RUZDIDTESA-N 0 1 492.572 3.561 50 30 JHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008695048 569593474 /nfs/dbraw/zinc/59/34/74/569593474.db2.gz ABUKRPSUFMURSK-JOCHJYFZSA-N 0 1 454.954 3.949 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000085945451 569716638 /nfs/dbraw/zinc/71/66/38/569716638.db2.gz JFADHMBEUJJOCO-QHCPKHFHSA-N 0 1 461.518 3.959 50 30 JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000095393474 569722935 /nfs/dbraw/zinc/72/29/35/569722935.db2.gz LKLXWIJYCMRKGV-QHCPKHFHSA-N 0 1 461.518 3.877 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1 ZINC000101287765 569789694 /nfs/dbraw/zinc/78/96/94/569789694.db2.gz ZFGOFEDDGBOKPZ-MRJHHRETSA-N 0 1 485.378 3.997 50 30 JHEAMN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)c1 ZINC000101313506 569792263 /nfs/dbraw/zinc/79/22/63/569792263.db2.gz AMKHLFHRBMPLCB-SBXHHDGASA-N 0 1 473.529 3.969 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102859392 569824831 /nfs/dbraw/zinc/82/48/31/569824831.db2.gz VZIXPLCNEUUQRZ-ZHHPLPSFSA-N 0 1 460.486 3.735 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cc1C ZINC000102930867 569828199 /nfs/dbraw/zinc/82/81/99/569828199.db2.gz DUQYSJYSGKJHSQ-NHFXJNLRSA-N 0 1 473.367 3.749 50 30 JHEAMN C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@@H]1CCCO1 ZINC000105005918 569849848 /nfs/dbraw/zinc/84/98/48/569849848.db2.gz BPNKCSKXJYFWIV-QTJGBDASSA-N 0 1 467.610 3.712 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC ZINC000238900258 570047386 /nfs/dbraw/zinc/04/73/86/570047386.db2.gz IHDHXQDUWUNWQL-ZCLJVBCSSA-N 0 1 479.529 3.785 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1 ZINC000245330080 570066527 /nfs/dbraw/zinc/06/65/27/570066527.db2.gz WYASPYHPISHUHG-NFBKMPQASA-N 0 1 458.624 3.528 50 30 JHEAMN COc1cc(/C=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc(OC)c1OC ZINC000001048554 194009261 /nfs/dbraw/zinc/00/92/61/194009261.db2.gz RGMIMCWGOVXMOY-YDZHTSKRSA-N 0 1 456.524 3.671 50 30 JHEAMN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102374212 130124561 /nfs/dbraw/zinc/12/45/61/130124561.db2.gz OOVOVGTWBHLTMK-SBXHHDGASA-N 0 1 482.552 3.757 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102489428 130143283 /nfs/dbraw/zinc/14/32/83/130143283.db2.gz UGKSENZOLHRGSP-SBXHHDGASA-N 0 1 464.562 3.619 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1Cl ZINC000102509844 130163989 /nfs/dbraw/zinc/16/39/89/130163989.db2.gz ARIOLUCIERTYBJ-JBCNATCCSA-N 0 1 458.942 3.731 50 30 JHEAMN 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Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)s1 ZINC000009042783 526689870 /nfs/dbraw/zinc/68/98/70/526689870.db2.gz KKBDQWBEDFSGOF-INIZCTEOSA-N 0 1 464.385 3.662 50 30 JHEAMN O=C1c2ccccc2C(=O)C(N2CCN(c3ccc(F)cc3)CC2)=C1NS(=O)(=O)c1cccs1 ZINC000006142888 527131178 /nfs/dbraw/zinc/13/11/78/527131178.db2.gz TUVKKPXHOPUGPG-QLYXXIJNSA-N 0 1 497.573 3.962 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000102754561 536565069 /nfs/dbraw/zinc/56/50/69/536565069.db2.gz SWOGMNWGBAVLBD-JBCNATCCSA-N 0 1 453.445 3.682 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102561006 536854515 /nfs/dbraw/zinc/85/45/15/536854515.db2.gz VEKFVGGPJNDSGI-ZHHPLPSFSA-N 0 1 499.560 3.815 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)c(C)c3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000102717305 536884876 /nfs/dbraw/zinc/88/48/76/536884876.db2.gz MSRJQCHRKMHWMB-NXLSWJSLSA-N 0 1 482.577 3.727 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C ZINC000001154757 553918230 /nfs/dbraw/zinc/91/82/30/553918230.db2.gz XTNKHNSGFXIMKE-DEOSSOPVSA-N 0 1 482.552 3.833 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008740905 554643233 /nfs/dbraw/zinc/64/32/33/554643233.db2.gz WXPNTRGYWTULDF-OAQYLSRUSA-N 0 1 491.371 3.913 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008779363 554676511 /nfs/dbraw/zinc/67/65/11/554676511.db2.gz SUVBINBQXXLFQZ-QGZVFWFLSA-N 0 1 479.470 3.929 50 30 JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008826988 554716752 /nfs/dbraw/zinc/71/67/52/554716752.db2.gz UVBNKKZCCRWTLE-JOCHJYFZSA-N 0 1 494.979 3.515 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C ZINC000008827122 554717129 /nfs/dbraw/zinc/71/71/29/554717129.db2.gz KOLSAVXZRVRJLS-OAQYLSRUSA-N 0 1 463.465 3.731 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000008922435 554819369 /nfs/dbraw/zinc/81/93/69/554819369.db2.gz XYLRYSSYEYBVSU-NXLSWJSLSA-N 0 1 464.562 3.538 50 30 JHEAMN C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1 ZINC000013769687 555613979 /nfs/dbraw/zinc/61/39/79/555613979.db2.gz BGMBOBFWENOTFP-QEEYODRMSA-N 0 1 456.955 3.935 50 30 JHEAMN O=C1c2ccccc2C(=O)C(N2CCN(Cc3ccccc3)CC2)=C1NS(=O)(=O)c1cccs1 ZINC000020081337 555630179 /nfs/dbraw/zinc/63/01/79/555630179.db2.gz KAUHNDXFWSWAHN-ROMGYVFFSA-N 0 1 493.610 3.819 50 30 JHEAMN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc([N+](=O)[O-])c1O ZINC000020175588 555681647 /nfs/dbraw/zinc/68/16/47/555681647.db2.gz UXRVTKZRVXCELC-GUYCJALGSA-N 0 1 482.489 3.721 50 30 JHEAMN COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020219889 555716486 /nfs/dbraw/zinc/71/64/86/555716486.db2.gz ZSVJTIJCBLFMCX-NRFANRHFSA-N 0 1 450.491 3.590 50 30 biogenic JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000020263914 555746267 /nfs/dbraw/zinc/74/62/67/555746267.db2.gz FMZZQRSUDYMMLK-DEOSSOPVSA-N 0 1 498.551 3.534 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280611 555751533 /nfs/dbraw/zinc/75/15/33/555751533.db2.gz WORWIAMMZVCYMO-HSZRJFAPSA-N 0 1 452.551 3.932 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OCC ZINC000020280608 555751610 /nfs/dbraw/zinc/75/16/10/555751610.db2.gz WORWIAMMZVCYMO-QHCPKHFHSA-N 0 1 452.551 3.932 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c(O)c1 ZINC000020309452 555766568 /nfs/dbraw/zinc/76/65/68/555766568.db2.gz JAAGLYDVHAFTQH-VWLOTQADSA-N 0 1 494.588 3.825 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000016805749 556162065 /nfs/dbraw/zinc/16/20/65/556162065.db2.gz SDNMIEQAHLXOHF-JOCHJYFZSA-N 0 1 465.502 3.653 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000017122859 556219814 /nfs/dbraw/zinc/21/98/14/556219814.db2.gz BAJUPEGXRNDIGG-JOCHJYFZSA-N 0 1 455.507 3.717 50 30 JHEAMN COCC[NH+](CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccc(OC)cc13)O2 ZINC000028182440 556316081 /nfs/dbraw/zinc/31/60/81/556316081.db2.gz ZPTFREKWDVYJID-CFRMEGHHSA-N 0 1 466.534 3.604 50 30 JHEAMN COc1ccc(CN2CCN(Cc3ccc(C#CC(C)(C)O)cc3)C[C@@H]2CCO)c(C)c1C ZINC000019299881 556339030 /nfs/dbraw/zinc/33/90/30/556339030.db2.gz NLIJBHCOVNFJMR-SANMLTNESA-N 0 1 450.623 3.503 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000013127636 556344156 /nfs/dbraw/zinc/34/41/56/556344156.db2.gz SDYQMSMUAJSFDW-OAQYLSRUSA-N 0 1 462.458 3.870 50 30 JHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000095483301 569725194 /nfs/dbraw/zinc/72/51/94/569725194.db2.gz MQUNNVUIRQJBKQ-QHCPKHFHSA-N 0 1 459.502 3.631 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000101313292 569792095 /nfs/dbraw/zinc/79/20/95/569792095.db2.gz YTJGBFYMXKYPHA-MRJHHRETSA-N 0 1 485.378 3.997 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000101313292 569792097 /nfs/dbraw/zinc/79/20/97/569792097.db2.gz YTJGBFYMXKYPHA-MRJHHRETSA-N 0 1 485.378 3.997 50 30 JHEAMN C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)c1 ZINC000101313910 569792346 /nfs/dbraw/zinc/79/23/46/569792346.db2.gz REVZHIILSPSRJL-MRJHHRETSA-N 0 1 491.525 3.809 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000102859387 569824792 /nfs/dbraw/zinc/82/47/92/569824792.db2.gz VZIXPLCNEUUQRZ-AYWGPLOBSA-N 0 1 460.486 3.735 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cc1C ZINC000102930869 569828191 /nfs/dbraw/zinc/82/81/91/569828191.db2.gz DUQYSJYSGKJHSQ-YDJIHCHBSA-N 0 1 473.367 3.749 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000105004682 569850018 /nfs/dbraw/zinc/85/00/18/569850018.db2.gz VMTBNURSOZLROA-NZQKXSOJSA-N 0 1 476.614 3.668 50 30 JHEAMN CC(=O)c1ccc(NC(=O)C(O)=CC(=O)c2ccccc2NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000198714963 569873883 /nfs/dbraw/zinc/87/38/83/569873883.db2.gz FBEUJRUSGZRXCU-UHFFFAOYSA-N 0 1 480.476 3.888 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245280791 570062059 /nfs/dbraw/zinc/06/20/59/570062059.db2.gz TUUCXDDKOJOLEN-IFMALSPDSA-N 0 1 488.650 3.537 50 30 JHEAMN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C1CC1 ZINC000245327892 570065548 /nfs/dbraw/zinc/06/55/48/570065548.db2.gz KYIMFXPKETXYGE-NFBKMPQASA-N 0 1 491.053 3.934 50 30 JHEAMN C#CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245330111 570066538 /nfs/dbraw/zinc/06/65/38/570066538.db2.gz XCJRZIFLXQZBIS-ISKFKSNPSA-N 0 1 484.662 3.592 50 30 JHEAMN C[C@@H]1CC[C@@H]2[C@H](CN3CCN(C/C=C/c4ccccc4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13 ZINC000253488089 570100001 /nfs/dbraw/zinc/10/00/01/570100001.db2.gz WVGDXNVLHFQIGG-RQCAVDILSA-N 0 1 450.623 3.843 50 30 JHEAMN O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2OS(=O)(=O)c2ccccc2)nc1 ZINC000004082499 194376004 /nfs/dbraw/zinc/37/60/04/194376004.db2.gz CYBOEDAWKQPSDY-SRZZPIQSSA-N 0 1 477.296 3.966 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC ZINC000058306436 195376715 /nfs/dbraw/zinc/37/67/15/195376715.db2.gz IHKCVDOAMPNEMQ-QFIPXVFZSA-N 0 1 451.475 3.744 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102490180 130144408 /nfs/dbraw/zinc/14/44/08/130144408.db2.gz SQWMBUZXBZZGFH-SBXHHDGASA-N 0 1 482.552 3.759 50 30 JHEAMN O=C(c1cc2ccccc2o1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000102508777 130163043 /nfs/dbraw/zinc/16/30/43/130163043.db2.gz ZLUBUQNHIFPJOT-HOGKFDNTSA-N 0 1 466.921 3.840 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OCc1ccccc1 ZINC000102537546 130192305 /nfs/dbraw/zinc/19/23/05/130192305.db2.gz BLDDBZCDFANOMD-NPJIAGGLSA-N 0 1 471.557 3.952 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(F)cc2)s1 ZINC000102597260 130219638 /nfs/dbraw/zinc/21/96/38/130219638.db2.gz MYKJNCJMGIGVHP-CUJAVGSNSA-N 0 1 451.479 3.935 50 30 JHEAMN COc1cccc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc21 ZINC000102642377 130229030 /nfs/dbraw/zinc/22/90/30/130229030.db2.gz AUYPLLUZGBLSGO-MOBKVPTQSA-N 0 1 496.947 3.849 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCOC)ccc1O ZINC000102702206 130248317 /nfs/dbraw/zinc/24/83/17/130248317.db2.gz GRGBRUWUFWKXFY-AYWGPLOBSA-N 0 1 469.534 3.955 50 30 JHEAMN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC ZINC000102722956 130267881 /nfs/dbraw/zinc/26/78/81/130267881.db2.gz UDGLXJBBHKUKRM-HOGKFDNTSA-N 0 1 460.486 3.729 50 30 JHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102800018 130309127 /nfs/dbraw/zinc/30/91/27/130309127.db2.gz MIUTZPFOPOTEJR-GROYHEBESA-N 0 1 468.487 3.856 50 30 JHEAMN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2cccnc2)nc1C ZINC000102799974 130309187 /nfs/dbraw/zinc/30/91/87/130309187.db2.gz IVHKMKZELOSETG-WOOAAIBNSA-N 0 1 493.541 3.967 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000102857846 130327603 /nfs/dbraw/zinc/32/76/03/130327603.db2.gz JZCJXFIFMDDLCD-YMMFOPJESA-N 0 1 484.508 3.814 50 30 JHEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102873723 130345680 /nfs/dbraw/zinc/34/56/80/130345680.db2.gz SVQMEAOGMUGEOD-HOGKFDNTSA-N 0 1 454.954 3.792 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C ZINC000102877383 130350327 /nfs/dbraw/zinc/35/03/27/130350327.db2.gz UCIZWGYKAMVIGF-OBVHCKHUSA-N 0 1 496.951 3.780 50 30 JHEAMN 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CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCOC)cc1OCC ZINC000102926917 130398947 /nfs/dbraw/zinc/39/89/47/130398947.db2.gz MBMVEIFQNPHHKQ-YMMFOPJESA-N 0 1 481.545 3.876 50 30 JHEAMN C#CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1 ZINC000036305508 518299346 /nfs/dbraw/zinc/29/93/46/518299346.db2.gz TVJZPSHJKJZBCU-QFIPXVFZSA-N 0 1 461.562 3.863 50 30 JHEAMN C=C(Cl)CSc1nnc(CCNC(=O)c2[nH]nc3c2CCCC3)n1-c1ccc(F)cc1 ZINC000012218017 518650537 /nfs/dbraw/zinc/65/05/37/518650537.db2.gz BZSGKWCRAVYNBV-UHFFFAOYSA-N 0 1 460.966 3.825 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309307 518982942 /nfs/dbraw/zinc/98/29/42/518982942.db2.gz HWYWYNAZZHFRQN-RDPSFJRHSA-N 0 1 488.650 3.537 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309151 518984118 /nfs/dbraw/zinc/98/41/18/518984118.db2.gz HBKYAZULEUYQNZ-URXFXBBRSA-N 0 1 472.651 3.837 50 30 JHEAMN C=CCOC[C@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309308 518992522 /nfs/dbraw/zinc/99/25/22/518992522.db2.gz HWYWYNAZZHFRQN-YKSBVNFPSA-N 0 1 488.650 3.537 50 30 JHEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O ZINC000009311458 519123885 /nfs/dbraw/zinc/12/38/85/519123885.db2.gz MOANIIHPXWYOQI-UYRXBGFRSA-N 0 1 452.532 3.749 50 30 JHEAMN C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OC ZINC000012363668 519125128 /nfs/dbraw/zinc/12/51/28/519125128.db2.gz VTOPZBGWMLZZOJ-UYRXBGFRSA-N 0 1 452.532 3.662 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009244042 519762024 /nfs/dbraw/zinc/76/20/24/519762024.db2.gz LKCHBGWYCHXOSM-QFIPXVFZSA-N 0 1 467.522 3.770 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009244043 519762141 /nfs/dbraw/zinc/76/21/41/519762141.db2.gz LKCHBGWYCHXOSM-JOCHJYFZSA-N 0 1 467.522 3.770 50 30 JHEAMN 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CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008858466 554755530 /nfs/dbraw/zinc/75/55/30/554755530.db2.gz JGPYVDORTWTXHP-HSZRJFAPSA-N 0 1 468.525 3.525 50 30 JHEAMN CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008893277 554781956 /nfs/dbraw/zinc/78/19/56/554781956.db2.gz CXDMQKMPEZVGJO-XMMPIXPASA-N 0 1 476.529 3.742 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1 ZINC000008919923 554816613 /nfs/dbraw/zinc/81/66/13/554816613.db2.gz KEGMQZVKAWCVQU-IUKMQXEJSA-N 0 1 478.589 3.963 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OC(C)C ZINC000008996348 554856918 /nfs/dbraw/zinc/85/69/18/554856918.db2.gz KZKQYESGDXXLKH-XMMPIXPASA-N 0 1 464.562 3.693 50 30 JHEAMN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)c1C#N ZINC000009257482 555033752 /nfs/dbraw/zinc/03/37/52/555033752.db2.gz XKQVSVNZBMCLMW-OAHLLOKOSA-N 0 1 454.531 3.811 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000013564415 555499194 /nfs/dbraw/zinc/49/91/94/555499194.db2.gz FFWZGPKYPLDWJU-HXUWFJFHSA-N 0 1 473.367 3.906 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1C ZINC000013564415 555499198 /nfs/dbraw/zinc/49/91/98/555499198.db2.gz FFWZGPKYPLDWJU-HXUWFJFHSA-N 0 1 473.367 3.906 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000019957759 555571928 /nfs/dbraw/zinc/57/19/28/555571928.db2.gz DGHADASNEMMGAG-LJQANCHMSA-N 0 1 459.340 3.598 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN(C)C)c1 ZINC000019957759 555571930 /nfs/dbraw/zinc/57/19/30/555571930.db2.gz DGHADASNEMMGAG-LJQANCHMSA-N 0 1 459.340 3.598 50 30 JHEAMN COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020191949 555693108 /nfs/dbraw/zinc/69/31/08/555693108.db2.gz TXVNDGKGDOZMJR-XMMPIXPASA-N 0 1 464.562 3.613 50 30 JHEAMN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020193181 555694551 /nfs/dbraw/zinc/69/45/51/555694551.db2.gz CUOYNZBBAAGSRQ-OAQYLSRUSA-N 0 1 474.941 3.506 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000020227830 555718417 /nfs/dbraw/zinc/71/84/17/555718417.db2.gz LYNATCQHYDIGNM-VWLOTQADSA-N 0 1 494.588 3.785 50 30 JHEAMN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000020263102 555745331 /nfs/dbraw/zinc/74/53/31/555745331.db2.gz IRNQRQNRYBYMJY-XMMPIXPASA-N 0 1 464.562 3.694 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC ZINC000020263575 555745822 /nfs/dbraw/zinc/74/58/22/555745822.db2.gz MRQWFPGJZOMUKZ-VWLOTQADSA-N 0 1 494.588 3.785 50 30 JHEAMN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCN(C)C ZINC000024147749 556124132 /nfs/dbraw/zinc/12/41/32/556124132.db2.gz SJCFNIZPRQLVNB-MUUNZHRXSA-N 0 1 491.588 3.526 50 30 JHEAMN CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1O ZINC000024192951 556126014 /nfs/dbraw/zinc/12/60/14/556126014.db2.gz GUIYTWDMXGDFCQ-QFIPXVFZSA-N 0 1 450.491 3.677 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1C ZINC000017124039 556220704 /nfs/dbraw/zinc/22/07/04/556220704.db2.gz GVEBNVKQAXLZNS-QHCPKHFHSA-N 0 1 460.486 3.891 50 30 JHEAMN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O ZINC000013127157 556342674 /nfs/dbraw/zinc/34/26/74/556342674.db2.gz NFHBIZBUKMPGNB-GYCJOSAFSA-N 0 1 489.528 3.589 50 30 JHEAMN CCCCCCCC[n+]1cccc(C(=O)N2c3c(=O)[n-]c(NC(=O)C(C)C)nc3NC[C@H]2C)c1 ZINC000008685737 562952613 /nfs/dbraw/zinc/95/26/13/562952613.db2.gz XDCGXAVOQJDMLI-GOSISDBHSA-O 0 1 469.610 3.886 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000095483874 569725357 /nfs/dbraw/zinc/72/53/57/569725357.db2.gz XKVWKCJYFALKEM-JOCHJYFZSA-N 0 1 479.920 3.976 50 30 JHEAMN C#CCOC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316002 569761884 /nfs/dbraw/zinc/76/18/84/569761884.db2.gz POKHIWOZNTWRLK-QHCPKHFHSA-N 0 1 463.578 3.647 50 30 JHEAMN C=CCC[C@H](O)CN1CCN(c2nc(C)nc(COC)c2Cc2c(F)cccc2Cl)CC1 ZINC000036340863 569764145 /nfs/dbraw/zinc/76/41/45/569764145.db2.gz VVXPESDCVKPTFH-SFHVURJKSA-N 0 1 462.997 3.764 50 30 JHEAMN CC(=O)c1cccc(NC(=O)C(O)=CC(=O)c2cccc(NC3=CC(=O)C(=O)c4ccccc43)c2)c1 ZINC000100721792 569767817 /nfs/dbraw/zinc/76/78/17/569767817.db2.gz CPYKRJNJSROZJM-UHFFFAOYSA-N 0 1 480.476 3.888 50 30 JHEAMN CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000102170078 569810535 /nfs/dbraw/zinc/81/05/35/569810535.db2.gz IEINFSPXWLBMMR-NPJIAGGLSA-N 0 1 478.589 3.865 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1Cl ZINC000102856639 569824554 /nfs/dbraw/zinc/82/45/54/569824554.db2.gz JLYXOFGJCAQXLF-JBCNATCCSA-N 0 1 458.942 3.731 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 ZINC000102930614 569828032 /nfs/dbraw/zinc/82/80/32/569828032.db2.gz PMYCQLYYFPSCBU-ZHHPLPSFSA-N 0 1 484.980 3.801 50 30 JHEAMN C=CCOC[C@@H](O)CN(CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C ZINC000105003711 569849513 /nfs/dbraw/zinc/84/95/13/569849513.db2.gz XJZOUMRPFFKXJP-JTHBVZDNSA-N 0 1 472.651 3.837 50 30 JHEAMN C=CCOC[C@H](O)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C(C)C ZINC000105004303 569849687 /nfs/dbraw/zinc/84/96/87/569849687.db2.gz DUWUNQGQPSPYGI-QPPBQGQZSA-N 0 1 472.651 3.835 50 30 JHEAMN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)[C@H](C)C(C)(C)O ZINC000245327934 570065500 /nfs/dbraw/zinc/06/55/00/570065500.db2.gz LSRPKSAYXIMZIB-XMSQKQJNSA-N 0 1 458.624 3.909 50 30 JHEAMN C=CCOC[C@@H](O)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C ZINC000245330647 570067004 /nfs/dbraw/zinc/06/70/04/570067004.db2.gz ZYAQFKLLJPJQTR-NZQKXSOJSA-N 0 1 476.614 3.666 50 30 JHEAMN C=C(C)CN1c2ccccc2[C@@]2(N[C@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000248204863 570076089 /nfs/dbraw/zinc/07/60/89/570076089.db2.gz AKEKEHGOZRVUMT-QSAXNBNMSA-N 0 1 496.032 3.989 50 30 JHEAMN CCCC1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O ZINC000252608820 570085933 /nfs/dbraw/zinc/08/59/33/570085933.db2.gz HNPAAFFCJYLONK-LJQANCHMSA-N 0 1 490.563 3.701 50 30 JHEAMN CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cccn3C(C)C)C1=O)O2 ZINC000253403150 570096918 /nfs/dbraw/zinc/09/69/18/570096918.db2.gz GYPQOPZVFNZBCO-DPYYHXFJSA-N 0 1 464.518 3.741 50 30 biogenic JHEAMN Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1 ZINC000102495522 130149681 /nfs/dbraw/zinc/14/96/81/130149681.db2.gz OHBNAECFVYJFSA-QOJBNDRUSA-N 0 1 452.942 3.588 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C ZINC000102497428 130151048 /nfs/dbraw/zinc/15/10/48/130151048.db2.gz QBZBODGDLXHIST-HFEWCJDKSA-N 0 1 476.533 3.517 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000102503051 130157309 /nfs/dbraw/zinc/15/73/09/130157309.db2.gz CLDARSSUHQVCHA-NHFXJNLRSA-N 0 1 473.913 3.630 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000102543551 130199906 /nfs/dbraw/zinc/19/99/06/130199906.db2.gz XVGHNYKNJJTCES-NPJIAGGLSA-N 0 1 494.588 3.628 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000102625066 130226612 /nfs/dbraw/zinc/22/66/12/130226612.db2.gz ROWHJGLKSLBQEZ-AYWGPLOBSA-N 0 1 470.541 3.995 50 30 JHEAMN Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OCC(C)C ZINC000102697084 130243110 /nfs/dbraw/zinc/24/31/10/130243110.db2.gz QOYWVHLILBKUPN-ZHHPLPSFSA-N 0 1 481.549 3.921 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C)o2)nc1C ZINC000102715728 130262021 /nfs/dbraw/zinc/26/20/21/130262021.db2.gz GPNZDPCHFQLSND-HVESIFNPSA-N 0 1 468.487 3.774 50 30 JHEAMN COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C(C)C)s2)c1OC ZINC000102738523 130283495 /nfs/dbraw/zinc/28/34/95/130283495.db2.gz FLPDQWJJASAMEO-IBOXJLQUSA-N 0 1 455.492 3.898 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102799396 130308068 /nfs/dbraw/zinc/30/80/68/130308068.db2.gz UUAHJFWYUQWONV-UYAGBXLBSA-N 0 1 455.894 3.727 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102864635 130336551 /nfs/dbraw/zinc/33/65/51/130336551.db2.gz KKKNENQTXIPZJP-WOOAAIBNSA-N 0 1 460.324 3.916 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000102866219 130339583 /nfs/dbraw/zinc/33/95/83/130339583.db2.gz CBZPLGVOVUTZGV-HOGKFDNTSA-N 0 1 459.458 3.929 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC ZINC000102874204 130346256 /nfs/dbraw/zinc/34/62/56/130346256.db2.gz VUOROKBEYIMLBV-MOBKVPTQSA-N 0 1 475.457 3.629 50 30 JHEAMN COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C ZINC000102877381 130350356 /nfs/dbraw/zinc/35/03/56/130350356.db2.gz UCIZWGYKAMVIGF-PGVNHDJNSA-N 0 1 496.951 3.780 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C ZINC000102882230 130360427 /nfs/dbraw/zinc/36/04/27/130360427.db2.gz ILFPBAPLQMQJSW-COUQNMRISA-N 0 1 489.528 3.834 50 30 JHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102891834 130373376 /nfs/dbraw/zinc/37/33/76/130373376.db2.gz MWGVPGJFCQLZGJ-NXLSWJSLSA-N 0 1 482.577 3.866 50 30 JHEAMN NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 ZINC000102896094 130377890 /nfs/dbraw/zinc/37/78/90/130377890.db2.gz IBKXYBPBKDAHAV-YDJIHCHBSA-N 0 1 468.918 3.614 50 30 JHEAMN C#CCOC[C@@H](O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1 ZINC000036305105 518299862 /nfs/dbraw/zinc/29/98/62/518299862.db2.gz JWRBQQMXXDOSDE-QFIPXVFZSA-N 0 1 483.996 3.992 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C ZINC000009994050 519018046 /nfs/dbraw/zinc/01/80/46/519018046.db2.gz MHNCTGMATNOQLP-VWLOTQADSA-N 0 1 494.563 4.000 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009073814 520419014 /nfs/dbraw/zinc/41/90/14/520419014.db2.gz STEPKAKXBZDBLX-ZHHPLPSFSA-N 0 1 452.551 3.776 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000009339555 520430362 /nfs/dbraw/zinc/43/03/62/520430362.db2.gz CPDXTLPVYXMSMI-AYWGPLOBSA-N 0 1 452.551 3.857 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(C)C)cc1 ZINC000009339555 520430367 /nfs/dbraw/zinc/43/03/67/520430367.db2.gz CPDXTLPVYXMSMI-AYWGPLOBSA-N 0 1 452.551 3.857 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000009073819 520431095 /nfs/dbraw/zinc/43/10/95/520431095.db2.gz STEPKAKXBZDBLX-AYWGPLOBSA-N 0 1 452.551 3.776 50 30 JHEAMN CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000009069410 520469229 /nfs/dbraw/zinc/46/92/29/520469229.db2.gz FNRRBBNVTGZGJC-AYWGPLOBSA-N 0 1 484.980 3.883 50 30 JHEAMN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O ZINC000015952882 520775320 /nfs/dbraw/zinc/77/53/20/520775320.db2.gz VSVVESFCRKIMBV-PGRDOPGGSA-N 0 1 453.491 3.557 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000009042477 520875429 /nfs/dbraw/zinc/87/54/29/520875429.db2.gz OVPNSBZURRHBNS-QHCPKHFHSA-N 0 1 468.550 3.633 50 30 JHEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C ZINC000009993569 520878933 /nfs/dbraw/zinc/87/89/33/520878933.db2.gz PFQCVDKJNYMYAQ-HSZRJFAPSA-N 0 1 484.980 3.958 50 30 JHEAMN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1 ZINC000016753590 520897326 /nfs/dbraw/zinc/89/73/26/520897326.db2.gz ILRBCSHJWVWGAK-DEOSSOPVSA-N 0 1 480.561 3.777 50 30 JHEAMN CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c1 ZINC000006143607 521422246 /nfs/dbraw/zinc/42/22/46/521422246.db2.gz HSXIFSXFMGTQAI-DEOSSOPVSA-N 0 1 476.529 3.742 50 30 JHEAMN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 ZINC000009428315 522163776 /nfs/dbraw/zinc/16/37/76/522163776.db2.gz SCMIGXUTDRSEHK-HXUWFJFHSA-N 0 1 462.414 3.753 50 30 JHEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 ZINC000009313313 523283119 /nfs/dbraw/zinc/28/31/19/523283119.db2.gz RFWHHQZDLSRNHR-QMHKHESXSA-N 0 1 450.535 3.691 50 30 JHEAMN COCC[NH+](CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020650376 523719928 /nfs/dbraw/zinc/71/99/28/523719928.db2.gz UBAZFKFPCSUISP-NHDPSOOVSA-N 0 1 475.925 3.623 50 30 JHEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC ZINC000009282214 523792478 /nfs/dbraw/zinc/79/24/78/523792478.db2.gz HLYVEHBCJQBZIH-QHCPKHFHSA-N 0 1 469.534 3.963 50 30 JHEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN(C)C ZINC000009373975 524802703 /nfs/dbraw/zinc/80/27/03/524802703.db2.gz ICKNRVTULLHQFT-QHCPKHFHSA-N 0 1 452.551 3.870 50 30 JHEAMN COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)c1 ZINC000020411593 524909986 /nfs/dbraw/zinc/90/99/86/524909986.db2.gz RNIKNWMWTTVFBD-QFIPXVFZSA-N 0 1 480.517 3.599 50 30 biogenic JHEAMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009373705 525387496 /nfs/dbraw/zinc/38/74/96/525387496.db2.gz YPTXIRBWNLMZCC-NRFANRHFSA-N 0 1 498.944 3.779 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(O)c1 ZINC000009452183 526268403 /nfs/dbraw/zinc/26/84/03/526268403.db2.gz UCMCNPMFGHDCSD-XMMPIXPASA-N 0 1 457.482 3.984 50 30 JHEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)s1 ZINC000009471289 526354551 /nfs/dbraw/zinc/35/45/51/526354551.db2.gz LVUTWVIISSWVEN-SFHVURJKSA-N 0 1 453.451 3.540 50 30 JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009357898 527672003 /nfs/dbraw/zinc/67/20/03/527672003.db2.gz ZTQXLZBIQBZBEZ-JOCHJYFZSA-N 0 1 479.920 3.976 50 30 JHEAMN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)[C@H]2c2ccc(F)cc2)n1 ZINC000001481438 553977251 /nfs/dbraw/zinc/97/72/51/553977251.db2.gz WGIQOTPIIAQBLK-JOCHJYFZSA-N 0 1 495.532 3.562 50 30 JHEAMN CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)cc1 ZINC000006355365 554532543 /nfs/dbraw/zinc/53/25/43/554532543.db2.gz NJHIXHGSUCQOPL-QHCPKHFHSA-N 0 1 467.518 3.861 50 30 JHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008738554 554640161 /nfs/dbraw/zinc/64/01/61/554640161.db2.gz OWKPIYGAJUGXBC-NRFANRHFSA-N 0 1 453.495 3.522 50 30 JHEAMN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008738555 554640178 /nfs/dbraw/zinc/64/01/78/554640178.db2.gz OWKPIYGAJUGXBC-OAQYLSRUSA-N 0 1 453.495 3.522 50 30 JHEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008743822 554646706 /nfs/dbraw/zinc/64/67/06/554646706.db2.gz FWRJABIOEXAZKK-QHCPKHFHSA-N 0 1 461.518 3.959 50 30 JHEAMN Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000008826932 554716774 /nfs/dbraw/zinc/71/67/74/554716774.db2.gz HVSWSYXJSFSQEO-RUZDIDTESA-N 0 1 488.588 3.677 50 30 JHEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000008858461 554755624 /nfs/dbraw/zinc/75/56/24/554755624.db2.gz ZKARRNKCULNVAK-VWLOTQADSA-N 0 1 494.588 3.738 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc(O)c2)nc1C ZINC000008862003 554759515 /nfs/dbraw/zinc/75/95/15/554759515.db2.gz JHBSQUCSLNXKPY-SFHVURJKSA-N 0 1 480.498 3.735 50 30 JHEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc3ccccc32)cc1 ZINC000008926814 554824038 /nfs/dbraw/zinc/82/40/38/554824038.db2.gz PSXCXBHUJCBZAE-RUZDIDTESA-N 0 1 472.541 3.759 50 30 JHEAMN CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C ZINC000009192780 554966157 /nfs/dbraw/zinc/96/61/57/554966157.db2.gz JNCDDEHHYFWXTE-QHCPKHFHSA-N 0 1 489.528 3.990 50 30 JHEAMN Oc1c(Br)cc(Br)cc1CN=Nc1nn2cnnc2c2ccccc21 ZINC000013552645 555492800 /nfs/dbraw/zinc/49/28/00/555492800.db2.gz HLJIJLIPLQKAJZ-FBCYGCLPSA-N 0 1 462.105 3.954 50 30 JHEAMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000013618954 555537617 /nfs/dbraw/zinc/53/76/17/555537617.db2.gz HNEKAAODVIQWLH-JOCHJYFZSA-N 0 1 470.953 3.649 50 30 JHEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)cc1C ZINC000019928748 555544398 /nfs/dbraw/zinc/54/43/98/555544398.db2.gz BEFFUFMPMXJXNT-DEOSSOPVSA-N 0 1 480.561 3.717 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 ZINC000019928897 555545203 /nfs/dbraw/zinc/54/52/03/555545203.db2.gz AJVYXXQUNINZRQ-DEOSSOPVSA-N 0 1 482.577 3.941 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000020228817 555719450 /nfs/dbraw/zinc/71/94/50/555719450.db2.gz SWXVJOWECIOXCO-VWLOTQADSA-N 0 1 492.572 3.561 50 30 JHEAMN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1OC ZINC000020230865 555721079 /nfs/dbraw/zinc/72/10/79/555721079.db2.gz FONYHMJQTDYRHC-QHCPKHFHSA-N 0 1 452.551 3.932 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 ZINC000020232073 555722060 /nfs/dbraw/zinc/72/20/60/555722060.db2.gz VVIRKHRILKEQNU-VWLOTQADSA-N 0 1 476.573 3.860 50 30 JHEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020308651 555765016 /nfs/dbraw/zinc/76/50/16/555765016.db2.gz UJCIHGBNTYAHGA-DEOSSOPVSA-N 0 1 482.552 3.832 50 30 JHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020310576 555769133 /nfs/dbraw/zinc/76/91/33/555769133.db2.gz XOSKYDJWVXSGHB-QHCPKHFHSA-N 0 1 498.576 3.647 50 30 JHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@@H]1c1ccc(OC)c(OC)c1 ZINC000020310545 555769265 /nfs/dbraw/zinc/76/92/65/555769265.db2.gz BCURJTWILQKSBE-QHCPKHFHSA-N 0 1 468.550 3.638 50 30 JHEAMN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2[O-])[C@H]1c1cccc(OC)c1OC ZINC000020310567 555769289 /nfs/dbraw/zinc/76/92/89/555769289.db2.gz BOMBWJAMOZBYPQ-JOCHJYFZSA-N 0 1 468.550 3.638 50 30 JHEAMN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081304 556120260 /nfs/dbraw/zinc/12/02/60/556120260.db2.gz JVZLSKGVTIFMAO-XMMPIXPASA-N 0 1 465.594 3.990 50 30 JHEAMN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000024081304 556120262 /nfs/dbraw/zinc/12/02/62/556120262.db2.gz JVZLSKGVTIFMAO-XMMPIXPASA-N 0 1 465.594 3.990 50 30 JHEAMN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCOC)cc1OC ZINC000016734801 556155894 /nfs/dbraw/zinc/15/58/94/556155894.db2.gz XELCZPLQOGJNCA-HSZRJFAPSA-N 0 1 467.518 3.883 50 30 JHEAMN COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)C(C)S2)cc1 ZINC000017186366 556235461 /nfs/dbraw/zinc/23/54/61/556235461.db2.gz NDXIMVGZUPERNZ-WQEJZQBCSA-N 0 1 469.544 3.558 50 30 JHEAMN C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Cl)cc1 ZINC000013040185 556242674 /nfs/dbraw/zinc/24/26/74/556242674.db2.gz DTXKJTXHFSPGKR-INIZCTEOSA-N 0 1 463.003 3.880 50 30 JHEAMN C[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000018154080 556295177 /nfs/dbraw/zinc/29/51/77/556295177.db2.gz YSZAEKRWZZYNMO-HNNXBMFYSA-N 0 1 483.880 3.825 50 30 JHEAMN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000013127363 556343564 /nfs/dbraw/zinc/34/35/64/556343564.db2.gz RONVDSPJPCMQOL-QHCPKHFHSA-N 0 1 468.550 3.720 50 30 JHEAMN COc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C5=C(C)C(=O)C=C[C@]5(C)CC[C@@H]34)C[C@H]2C)c1 ZINC000085888673 569716518 /nfs/dbraw/zinc/71/65/18/569716518.db2.gz KBUPCJZFFJTKRF-WZWVPMSLSA-N 0 1 450.579 3.619 50 30 biogenic JHEAMN O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1 ZINC000095483875 569725318 /nfs/dbraw/zinc/72/53/18/569725318.db2.gz XKVWKCJYFALKEM-QFIPXVFZSA-N 0 1 479.920 3.976 50 30 JHEAMN Cc1ccc(N2NC(=O)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1Cl ZINC000100164800 569754531 /nfs/dbraw/zinc/75/45/31/569754531.db2.gz FWDXOWQXTWCOMM-YBEGLDIGSA-N 0 1 457.877 3.796 50 30 JHEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000101287591 569789554 /nfs/dbraw/zinc/78/95/54/569789554.db2.gz XBEMRECGYOQODU-SBXHHDGASA-N 0 1 473.529 3.969 50 30 JHEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 ZINC000102873066 569825933 /nfs/dbraw/zinc/82/59/33/569825933.db2.gz NTUSNRMBXVFCQA-HOGKFDNTSA-N 0 1 455.507 3.561 50 30 JHEAMN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000102874530 569826090 /nfs/dbraw/zinc/82/60/90/569826090.db2.gz FFSSDNJJEMYJGL-NPJIAGGLSA-N 0 1 494.588 3.546 50 30 JHEAMN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2cccnc2)nc1C ZINC000102929196 569827523 /nfs/dbraw/zinc/82/75/23/569827523.db2.gz IBANAFMOZPJDRT-SELCWUDQSA-N 0 1 479.514 3.576 50 30 JHEAMN