smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCN(C)CC2)cc1 ZINC000006784660 132316305 /nfs/dbraw/zinc/31/63/05/132316305.db2.gz MBPRBQBVGGKCOF-UHFFFAOYSA-N 0 1 419.532 1.617 50 0 HDAAMN CC(C)Cc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCO2)cc1 ZINC000045974394 519437853 /nfs/dbraw/zinc/43/78/53/519437853.db2.gz KFLKGZMXIZGGLH-IBGZPJMESA-N 0 1 423.579 1.487 50 0 HDAAMN CC(C)NS(=O)(=O)c1ccc(NCCN2CCN(Cc3ccccc3)CC2)nc1 ZINC000032869516 519733091 /nfs/dbraw/zinc/73/30/91/519733091.db2.gz YLBQACXOIAUWDS-UHFFFAOYSA-N 0 1 417.579 1.998 50 0 HDAAMN CCCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045944722 521628080 /nfs/dbraw/zinc/62/80/80/521628080.db2.gz OQVQXSMPROELEV-UHFFFAOYSA-N 0 1 418.357 1.672 50 0 HDAAMN CCCn1c2ccccc2c2cnn(CC(=O)NCCN3CCN(C)CC3)c(=O)c21 ZINC000020557149 521637836 /nfs/dbraw/zinc/63/78/36/521637836.db2.gz JSBZISJZBYJMGQ-UHFFFAOYSA-N 0 1 410.522 1.125 50 0 HDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCSC)N[C@]21c2ccc(C)c(C)c2NC1=O ZINC000020566279 523807445 /nfs/dbraw/zinc/80/74/45/523807445.db2.gz YFTBBHYIRIHMIZ-YUWJWYLASA-N 0 1 417.531 1.423 50 0 HDAAMN COCCN1C(=O)[C@@H]2[C@H](CCSC)N[C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000247833689 523808240 /nfs/dbraw/zinc/80/82/40/523808240.db2.gz IISFTMMHVZGFKS-FGBSKUFISA-N 0 1 423.922 1.460 50 0 HDAAMN COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2cccc(C)c2)cc1 ZINC000045974816 525009048 /nfs/dbraw/zinc/00/90/48/525009048.db2.gz GSFVHSPXHNFQBF-UHFFFAOYSA-N 0 1 417.531 1.626 50 0 HDAAMN COc1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(C)cc2)N2CCN(C)CC2)cc1 ZINC000022778481 557821163 /nfs/dbraw/zinc/82/11/63/557821163.db2.gz GVKXHTMJDLFTJL-JOCHJYFZSA-N 0 1 424.545 1.725 50 0 HDAAMN COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1cccc(C)n1)CC2 ZINC000019740364 558261078 /nfs/dbraw/zinc/26/10/78/558261078.db2.gz UCDXKWKUWOUENV-SFHVURJKSA-N 0 1 400.527 1.890 50 0 HDAAMN COCC(=O)N[C@H](c1nnc2n1CCN(Cc1cccc(OC)c1)CC2)C(C)C ZINC000011911229 558296931 /nfs/dbraw/zinc/29/69/31/558296931.db2.gz YUYXZUPJELXNRN-FQEVSTJZSA-N 0 1 401.511 1.805 50 0 HDAAMN CCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026501 558322565 /nfs/dbraw/zinc/32/25/65/558322565.db2.gz JLYHADGRJMVWIG-UHFFFAOYSA-N 0 1 410.522 1.162 50 0 HDAAMN COc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)CN3CCCCC3)C2)cc1 ZINC000012202838 558351816 /nfs/dbraw/zinc/35/18/16/558351816.db2.gz WPXXAYOZKAHMPT-QGZVFWFLSA-N 0 1 409.552 1.698 50 0 HDAAMN CC(NCCC[NH+]1CCOCC1)=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020267005 558352819 /nfs/dbraw/zinc/35/28/19/558352819.db2.gz WLSUUKMMDIEGNZ-DTQAZKPQSA-N 0 1 406.870 1.509 50 0 HDAAMN COC(=O)C1CCN(Cc2ccc(OC[C@@H](O)CN3CCOCC3)c(OC)c2)CC1 ZINC000012386170 558395106 /nfs/dbraw/zinc/39/51/06/558395106.db2.gz MSXXFLNVSAXKAF-IBGZPJMESA-N 0 1 422.522 1.152 50 0 HDAAMN COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCC(OCc4cccnc4)CC3)C2)cc1 ZINC000012429965 558404778 /nfs/dbraw/zinc/40/47/78/558404778.db2.gz DPXMCHJLEPMBHG-VXKWHMMOSA-N 0 1 411.502 1.957 50 0 HDAAMN C[C@@H]1CN(C(=O)c2nc3sccn3c2CNCCN2CCOC2=O)C[C@H](C)O1 ZINC000020916589 558423115 /nfs/dbraw/zinc/42/31/15/558423115.db2.gz ICVNOIJQATUCSV-BETUJISGSA-N 0 1 407.496 1.187 50 0 HDAAMN COC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1 ZINC000012557154 558427322 /nfs/dbraw/zinc/42/73/22/558427322.db2.gz MDJMHMVNDSAHFQ-UHFFFAOYSA-N 0 1 407.400 1.847 50 0 HDAAMN Cn1c(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2[nH]c1=S ZINC000021916122 558455373 /nfs/dbraw/zinc/45/53/73/558455373.db2.gz CSWNUYROMFKPNN-UHFFFAOYSA-N 0 1 408.483 1.820 50 0 HDAAMN CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000022069674 558461555 /nfs/dbraw/zinc/46/15/55/558461555.db2.gz UNZFRQZIIVHKCF-LJQANCHMSA-N 0 1 422.489 1.470 50 0 HDAAMN CCCc1nc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n[nH]1 ZINC000012991071 558496637 /nfs/dbraw/zinc/49/66/37/558496637.db2.gz FMDLPJASJYOVON-UHFFFAOYSA-N 0 1 403.508 1.922 50 0 HDAAMN CCCc1n[nH]c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000012991071 558496640 /nfs/dbraw/zinc/49/66/40/558496640.db2.gz FMDLPJASJYOVON-UHFFFAOYSA-N 0 1 403.508 1.922 50 0 HDAAMN Cc1ccc(NC(=O)CN2C[C@H](C)C[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000013096101 558512998 /nfs/dbraw/zinc/51/29/98/558512998.db2.gz XNJSZQOFAPEPCX-IYBDPMFKSA-N 0 1 409.552 1.932 50 0 HDAAMN CC(=O)c1cc2c(cc1NS(=O)(=O)c1cc3c(cc1C)n(C)c(=O)n3C)OCO2 ZINC000004411761 558514909 /nfs/dbraw/zinc/51/49/09/558514909.db2.gz OJGSCPFRJRIFSE-UHFFFAOYSA-N 0 1 417.443 1.918 50 0 HDAAMN CCOC(=O)N1CCN(C(=O)C2CCN(c3nc(Cl)nc4[nH]cnc43)CC2)CC1 ZINC000013569243 558541453 /nfs/dbraw/zinc/54/14/53/558541453.db2.gz VLFMQFVKLKEKNU-UHFFFAOYSA-N 0 1 421.889 1.523 50 0 HDAAMN C[C@@H](CNC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1)N1CCc2ccccc2C1 ZINC000024624414 558605520 /nfs/dbraw/zinc/60/55/20/558605520.db2.gz SWZALRGSXPRCME-IRXDYDNUSA-N 0 1 405.502 1.888 50 0 HDAAMN COc1cccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3CCC(C)C)CC2=O)c1 ZINC000014978691 558690249 /nfs/dbraw/zinc/69/02/49/558690249.db2.gz IPPGJYHTRGVXNG-LJQANCHMSA-N 0 1 416.522 1.107 50 0 HDAAMN CCOc1ccccc1CN1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000014992007 558694845 /nfs/dbraw/zinc/69/48/45/558694845.db2.gz SXUGFUANLLCQMM-LJQANCHMSA-N 0 1 421.567 1.981 50 0 HDAAMN COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC(C)C)CC2 ZINC000015003155 558698299 /nfs/dbraw/zinc/69/82/99/558698299.db2.gz CJZOOYHTEHGWIE-KRWDZBQOSA-N 0 1 419.522 1.539 50 0 HDAAMN COc1cc2c(cc1OC)CN(CCC(=O)Nc1cccc(S(N)(=O)=O)c1)CC2 ZINC000030673227 558735613 /nfs/dbraw/zinc/73/56/13/558735613.db2.gz CBLLFASPJMAGHB-UHFFFAOYSA-N 0 1 419.503 1.738 50 0 HDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCSC)N[C@]21C(=O)Nc2c1cccc2Cl ZINC000016022090 558767544 /nfs/dbraw/zinc/76/75/44/558767544.db2.gz IISFTMMHVZGFKS-PXWIGAEESA-N 0 1 423.922 1.460 50 0 HDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)N[C@@]21c2ccccc2NC1=O ZINC000016021977 558767613 /nfs/dbraw/zinc/76/76/13/558767613.db2.gz SUAAXFICVDZZOP-VKDGWMQASA-N 0 1 419.481 1.686 50 0 HDAAMN C[C@H]1N[C@]2(c3cc(Br)ccc3NC2=O)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@H]12 ZINC000016022277 558768092 /nfs/dbraw/zinc/76/80/92/558768092.db2.gz KGIBNLXTGYSZQO-DOHNZKJLSA-N 0 1 406.280 1.988 50 0 HDAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cccc(Cl)c2NC1=O ZINC000016024777 558768640 /nfs/dbraw/zinc/76/86/40/558768640.db2.gz MFBMDYLIKLCJBX-IRHLFGLPSA-N 0 1 418.881 1.126 50 0 HDAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cc(Cl)ccc2NC1=O ZINC000016024958 558768909 /nfs/dbraw/zinc/76/89/09/558768909.db2.gz JMGRXNUWPIAMAC-YEOLMYPVSA-N 0 1 418.881 1.126 50 0 HDAAMN CCCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000055104297 558872626 /nfs/dbraw/zinc/87/26/26/558872626.db2.gz JQXQLXARKKXKOK-UHFFFAOYSA-N 0 1 403.460 1.827 50 0 HDAAMN C[N@H+]1CCCN(c2ccc(CNC(=O)Nc3ccc(-n4cncn4)nc3)cn2)CC1 ZINC000058145956 558901834 /nfs/dbraw/zinc/90/18/34/558901834.db2.gz VCJHMSKCXKPHGN-UHFFFAOYSA-N 0 1 407.482 1.521 50 0 HDAAMN O=C(NCc1nnn[n-]1)[C@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000071747041 558908253 /nfs/dbraw/zinc/90/82/53/558908253.db2.gz JVPQGTYZTBHUIL-AWEZNQCLSA-N 0 1 410.482 1.338 50 0 HDAAMN O=C(NCc1nn[n-]n1)[C@H]1CCC[N@@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000071747041 558908256 /nfs/dbraw/zinc/90/82/56/558908256.db2.gz JVPQGTYZTBHUIL-AWEZNQCLSA-N 0 1 410.482 1.338 50 0 HDAAMN O=C(NCc1nn[n-]n1)[C@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000071747041 558908259 /nfs/dbraw/zinc/90/82/59/558908259.db2.gz JVPQGTYZTBHUIL-AWEZNQCLSA-N 0 1 410.482 1.338 50 0 HDAAMN Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1 ZINC000072438139 558981468 /nfs/dbraw/zinc/98/14/68/558981468.db2.gz JVGHPIOCDMREBR-UHFFFAOYSA-N 0 1 422.533 1.854 50 0 HDAAMN CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)c1ccn[nH]1)CC2 ZINC000077566448 559009425 /nfs/dbraw/zinc/00/94/25/559009425.db2.gz NDSYUWTVYSZJRQ-UHFFFAOYSA-N 0 1 411.487 1.824 50 0 HDAAMN Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)n1 ZINC000082230299 559042612 /nfs/dbraw/zinc/04/26/12/559042612.db2.gz LGYIHPVUSGCOIV-UHFFFAOYSA-N 0 1 420.517 1.994 50 0 HDAAMN CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccn(C)n1)C2 ZINC000091678966 559072969 /nfs/dbraw/zinc/07/29/69/559072969.db2.gz KALUPQHRBGAFMU-CBGDNZLLSA-N 0 1 404.511 1.316 50 0 HDAAMN CCCCN(C(=O)CSc1nc(C2CC2)n[nH]1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000011472958 559077964 /nfs/dbraw/zinc/07/79/64/559077964.db2.gz PNRRWOIUNAVOMM-UHFFFAOYSA-N 0 1 421.527 1.450 50 0 HDAAMN CCCCN(C(=O)CSc1n[nH]c(C2CC2)n1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000011472958 559077966 /nfs/dbraw/zinc/07/79/66/559077966.db2.gz PNRRWOIUNAVOMM-UHFFFAOYSA-N 0 1 421.527 1.450 50 0 HDAAMN COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1cc(F)ccc1F)CC2 ZINC000095529137 559086442 /nfs/dbraw/zinc/08/64/42/559086442.db2.gz ACHFCWJGQVSNJO-UHFFFAOYSA-N 0 1 404.417 1.851 50 0 HDAAMN CCn1cc(C(=O)NCCN2CCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000005042403 559235897 /nfs/dbraw/zinc/23/58/97/559235897.db2.gz VJHDLUNBFAOTCB-UHFFFAOYSA-N 0 1 420.535 1.097 50 0 HDAAMN CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N(CC)CC)[nH]c2=O)cc1 ZINC000005082034 559242725 /nfs/dbraw/zinc/24/27/25/559242725.db2.gz YMSCLDBEPDRPEW-UHFFFAOYSA-N 0 1 419.507 1.964 50 0 HDAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)CC1 ZINC000005147945 559252929 /nfs/dbraw/zinc/25/29/29/559252929.db2.gz SGMWRKVLXJFWNH-UHFFFAOYSA-N 0 1 418.501 1.767 50 0 HDAAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000005209937 560538966 /nfs/dbraw/zinc/53/89/66/560538966.db2.gz HHGGORYFUZKZRB-UHFFFAOYSA-N 0 1 400.464 1.850 50 0 HDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(C)C)N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000005347300 560570679 /nfs/dbraw/zinc/57/06/79/560570679.db2.gz AFIFEWVLQBFXRN-IHSNIMORSA-N 0 1 405.882 1.753 50 0 HDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(C)C)N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000005347899 560570891 /nfs/dbraw/zinc/57/08/91/560570891.db2.gz PMQGRELRZUNVEY-DLRJPAPCSA-N 0 1 403.454 1.629 50 0 HDAAMN COc1cn(CC(=O)Nc2ccc(C(N)=O)cc2)c(CN2CCC(C)CC2)cc1=O ZINC000017245990 560705591 /nfs/dbraw/zinc/70/55/91/560705591.db2.gz RECOBHBSUTVWPS-UHFFFAOYSA-N 0 1 412.490 1.826 50 0 HDAAMN CC1(C)CC(=O)C2(NO[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)C(=O)C1 ZINC000100920593 560763109 /nfs/dbraw/zinc/76/31/09/560763109.db2.gz QNPRUNWSBFHHEE-KGLIPLIRSA-N 0 1 410.348 1.795 50 0 HDAAMN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3[O-])=NN2C(C)=O)c1 ZINC000101764449 560801031 /nfs/dbraw/zinc/80/10/31/560801031.db2.gz IBZVLSSSNVKULC-CYBMUJFWSA-N 0 1 404.448 1.863 50 0 HDAAMN COC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318418 560858527 /nfs/dbraw/zinc/85/85/27/560858527.db2.gz XBGVUQJBUNGHDE-NRFANRHFSA-N 0 1 421.501 1.993 50 0 HDAAMN CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318486 560858721 /nfs/dbraw/zinc/85/87/21/560858721.db2.gz MYAAVRAEYRUKOW-LJQANCHMSA-N 0 1 400.479 1.330 50 0 HDAAMN CCN1CCN(c2ccc(CNC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)cn2)CC1 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Nc1cc(N)nc(SCCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n1 ZINC000012521652 568842056 /nfs/dbraw/zinc/84/20/56/568842056.db2.gz LYIFEKCAYWNIAM-UHFFFAOYSA-N 0 1 422.536 1.546 50 0 HDAAMN Cc1ccc(CN2CCSCC2)cc1NC(=O)Cn1cnc2c(cnn2C)c1=O ZINC000058157753 568893589 /nfs/dbraw/zinc/89/35/89/568893589.db2.gz GCBJMEJUHONSAD-UHFFFAOYSA-N 0 1 412.519 1.626 50 0 HDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(F)c1F)C(=O)OC ZINC000031810507 568932502 /nfs/dbraw/zinc/93/25/02/568932502.db2.gz ZGZXDHNPODFMJY-GUYCJALGSA-N 0 1 422.388 1.450 50 0 HDAAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCOC[C@@H]43)C2=O)cc1 ZINC000008695442 568938466 /nfs/dbraw/zinc/93/84/66/568938466.db2.gz ZLYAYEXGIWYEGH-XMSQKQJNSA-N 0 1 407.426 1.726 50 0 HDAAMN COc1cc2c(cc1NS(C)(=O)=O)c(C(=O)OC(C)C)c(C)n2S(C)(=O)=O ZINC000006142923 569014351 /nfs/dbraw/zinc/01/43/51/569014351.db2.gz DKAZVOFEYPBUPG-UHFFFAOYSA-N 0 1 418.493 1.703 50 0 HDAAMN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccccc2)c(C)c1 ZINC000015864182 569016431 /nfs/dbraw/zinc/01/64/31/569016431.db2.gz QUMMHJYZJNPFMT-UHFFFAOYSA-N 0 1 401.532 1.926 50 0 HDAAMN COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)N[C@@]21C(=O)Nc2ccccc21 ZINC000035361887 569033703 /nfs/dbraw/zinc/03/37/03/569033703.db2.gz OKISHOABKILAIY-MLDUYPQVSA-N 0 1 405.410 1.418 50 0 biogenic HDAAMN CCCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)CC1 ZINC000035505915 569040882 /nfs/dbraw/zinc/04/08/82/569040882.db2.gz FATYOERMSVSGQL-KRWDZBQOSA-N 0 1 411.572 1.419 50 0 HDAAMN O=C(NCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1c[nH]c(=O)c2ccccc12 ZINC000524729709 569051612 /nfs/dbraw/zinc/05/16/12/569051612.db2.gz FUXQPYBRHZAHIL-CVEARBPZSA-N 0 1 404.470 1.951 50 0 biogenic HDAAMN CCc1nc(C2(NC(=O)Cc3c(C)nc(-c4ncccn4)[nH]c3=O)CCCC2)no1 ZINC000089289986 569058143 /nfs/dbraw/zinc/05/81/43/569058143.db2.gz GEEZVBOVWBPGCS-UHFFFAOYSA-N 0 1 409.450 1.609 50 0 HDAAMN COc1ccc(C2=NO[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]23)c(OC)c1 ZINC000006761573 569114320 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COc1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)N2CCN(C)CC2)cc1 ZINC000022778526 557821203 /nfs/dbraw/zinc/82/12/03/557821203.db2.gz GPVOSBZHRSAFTF-FQEVSTJZSA-N 0 1 414.481 1.878 50 0 HDAAMN O=C(C[C@@H]1C(=O)NCCN1C1CCCC1)N1CCN(C(=O)c2cccs2)CC1 ZINC000011818304 558281553 /nfs/dbraw/zinc/28/15/53/558281553.db2.gz OWAIQCWDBMIJBO-MRXNPFEDSA-N 0 1 404.536 1.166 50 0 HDAAMN COc1ccccc1CN1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000012030816 558311173 /nfs/dbraw/zinc/31/11/73/558311173.db2.gz FOALPLMHTGOCPC-SFHVURJKSA-N 0 1 407.540 1.591 50 0 HDAAMN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1 ZINC000020283387 558353693 /nfs/dbraw/zinc/35/36/93/558353693.db2.gz UHPKFPJRHDTVKS-GOSISDBHSA-N 0 1 401.463 1.697 50 0 HDAAMN CCOC(=O)C1C(CN2CCC(C(N)=O)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000020530915 558384104 /nfs/dbraw/zinc/38/41/04/558384104.db2.gz GGEZKSTVRYVCKK-SFHVURJKSA-N 0 1 416.478 1.064 50 0 HDAAMN O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1n[nH]c2ccccc21 ZINC000012629449 558441288 /nfs/dbraw/zinc/44/12/88/558441288.db2.gz DSMKMIYNGBEKJF-UHFFFAOYSA-N 0 1 400.460 1.514 50 0 HDAAMN CCC(CC)[C@@H](CNC(=O)CN(C)S(=O)(=O)c1cccs1)N1CCOCC1 ZINC000013013111 558503621 /nfs/dbraw/zinc/50/36/21/558503621.db2.gz IZZKCUOCVYNHST-MRXNPFEDSA-N 0 1 417.597 1.622 50 0 HDAAMN COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2ccc(-n3cccn3)nc2)c1 ZINC000022990051 558529230 /nfs/dbraw/zinc/52/92/30/558529230.db2.gz QSTIWLWUKYWIQC-UHFFFAOYSA-N 0 1 416.415 1.641 50 0 HDAAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cc(Cl)ccc2NC1=O ZINC000013575477 558543419 /nfs/dbraw/zinc/54/34/19/558543419.db2.gz BXFSNOBRBARMKI-UOFMYRISSA-N 0 1 418.881 1.124 50 0 HDAAMN CN(C)CCc1nnc(NC(=O)N2CCC(C(=O)NCc3ccco3)CC2)s1 ZINC000023380342 558555232 /nfs/dbraw/zinc/55/52/32/558555232.db2.gz HTSKKMMLQVFSFF-UHFFFAOYSA-N 0 1 406.512 1.796 50 0 HDAAMN O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCC1(N2CCOCC2)CCCCC1 ZINC000023623051 558563818 /nfs/dbraw/zinc/56/38/18/558563818.db2.gz CWILTBHWAHYOLE-UHFFFAOYSA-N 0 1 406.527 1.392 50 0 HDAAMN CC(C)CN1CCO[C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1 ZINC000014254498 558650964 /nfs/dbraw/zinc/65/09/64/558650964.db2.gz HJPOOGATRURWSB-SFHVURJKSA-N 0 1 409.552 1.558 50 0 HDAAMN CCOc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCOC)n3CC2)cc1 ZINC000014879269 558675492 /nfs/dbraw/zinc/67/54/92/558675492.db2.gz KVAQWXZIYPGIBV-MRXNPFEDSA-N 0 1 401.511 1.949 50 0 HDAAMN CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)CCOC)n2CC1 ZINC000014884617 558677228 /nfs/dbraw/zinc/67/72/28/558677228.db2.gz FAUPQTBLMUIOGN-MRXNPFEDSA-N 0 1 401.511 1.949 50 0 HDAAMN COc1cc(O)ccc1CN1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000014885581 558677435 /nfs/dbraw/zinc/67/74/35/558677435.db2.gz KYCQEZSTDUCVIQ-SFHVURJKSA-N 0 1 423.539 1.297 50 0 HDAAMN CCOc1ccccc1CN1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000014992005 558694854 /nfs/dbraw/zinc/69/48/54/558694854.db2.gz SXUGFUANLLCQMM-IBGZPJMESA-N 0 1 421.567 1.981 50 0 HDAAMN CC[C@@H](CNC(=O)c1cc(S(N)(=O)=O)ccc1OC)N1CCc2ccccc2C1 ZINC000029911384 558723776 /nfs/dbraw/zinc/72/37/76/558723776.db2.gz MIOYDWNRTMWYHW-KRWDZBQOSA-N 0 1 417.531 1.909 50 0 HDAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)N[C@@]21c2ccccc2NC1=O ZINC000016022025 558767595 /nfs/dbraw/zinc/76/75/95/558767595.db2.gz VEGZLQMJTUOQDI-GBPOLFSSSA-N 0 1 405.454 1.296 50 0 HDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)N[C@@]21c2ccccc2NC1=O ZINC000016021976 558767646 /nfs/dbraw/zinc/76/76/46/558767646.db2.gz SUAAXFICVDZZOP-FDGPYGQJSA-N 0 1 419.481 1.686 50 0 HDAAMN C[C@@H]1N[C@@]2(c3cc(Br)ccc3NC2=O)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21 ZINC000016022274 558768098 /nfs/dbraw/zinc/76/80/98/558768098.db2.gz KGIBNLXTGYSZQO-KDSOVNPWSA-N 0 1 406.280 1.988 50 0 HDAAMN COc1cccc(CN(C)Cc2cc(C)[nH]n2)c1OC[C@@H](O)CN1CCOCC1 ZINC000039445306 558821299 /nfs/dbraw/zinc/82/12/99/558821299.db2.gz ADIPPZXZJLRTEK-IBGZPJMESA-N 0 1 404.511 1.431 50 0 HDAAMN CCOc1ccc(C(=O)N2CCN(c3nc(C)cc(N4CCOCC4)n3)CC2)cc1 ZINC000017307337 558826759 /nfs/dbraw/zinc/82/67/59/558826759.db2.gz TXIQMDFJBFRYDD-UHFFFAOYSA-N 0 1 411.506 1.983 50 0 HDAAMN CCNc1nc(C)cc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 ZINC000065363446 558974480 /nfs/dbraw/zinc/97/44/80/558974480.db2.gz ZZPQYIHRPDCXCU-UHFFFAOYSA-N 0 1 419.507 1.499 50 0 HDAAMN c1ccc(Cc2nc(Cn3nnnc3[C@H](c3ccccc3)N3CCOCC3)n[nH]2)cc1 ZINC000065383631 558977039 /nfs/dbraw/zinc/97/70/39/558977039.db2.gz KWKLAIGSMPCLEB-NRFANRHFSA-N 0 1 416.489 1.852 50 0 HDAAMN c1ccc(Cc2nc(Cn3nnnc3[C@@H](c3ccccc3)N3CCOCC3)n[nH]2)cc1 ZINC000065383629 558977104 /nfs/dbraw/zinc/97/71/04/558977104.db2.gz KWKLAIGSMPCLEB-OAQYLSRUSA-N 0 1 416.489 1.852 50 0 HDAAMN CCN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2cccnc2)CC1 ZINC000022457148 558995233 /nfs/dbraw/zinc/99/52/33/558995233.db2.gz NIVNYRFMAINJAZ-HXUWFJFHSA-N 0 1 413.497 1.332 50 0 HDAAMN Cc1cn(CC(=O)N[C@H]2CCCCN(Cc3ccccc3Cl)C2)c(=O)[nH]c1=O ZINC000082097860 559037676 /nfs/dbraw/zinc/03/76/76/559037676.db2.gz KUDHMCBDUDUPKL-INIZCTEOSA-N 0 1 404.898 1.669 50 0 HDAAMN C[C@@H](C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1)N1CCCC1=O ZINC000091288665 559070834 /nfs/dbraw/zinc/07/08/34/559070834.db2.gz IRPNAGNCNOQAIW-INIZCTEOSA-N 0 1 401.511 1.194 50 0 HDAAMN Cc1n[nH]c(C2CC2)c1C(=O)N1CC[C@H]([NH+]2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095352646 559079760 /nfs/dbraw/zinc/07/97/60/559079760.db2.gz DVHZLYLORPEYQC-SJORKVTESA-N 0 1 403.527 1.538 50 0 HDAAMN COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1cc(C(C)C)n[nH]1)CC2 ZINC000095508071 559083469 /nfs/dbraw/zinc/08/34/69/559083469.db2.gz HCVGBZKPCAIBNG-UHFFFAOYSA-N 0 1 400.483 1.419 50 0 HDAAMN CCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)c1cc(Cl)c[nH]c1=O)CC2 ZINC000095511443 559084133 /nfs/dbraw/zinc/08/41/33/559084133.db2.gz WUXPTXIWNGQVMX-UHFFFAOYSA-N 0 1 403.870 1.678 50 0 HDAAMN COc1ccc(CN(C)Cc2ncc[nH]2)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000095520740 559085279 /nfs/dbraw/zinc/08/52/79/559085279.db2.gz AMURCUAPZFHKDQ-SFHVURJKSA-N 0 1 403.527 1.037 50 0 HDAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCC2)cc1 ZINC000011845719 559261808 /nfs/dbraw/zinc/26/18/08/559261808.db2.gz RXJJUMDPWDAKLI-IBGZPJMESA-N 0 1 404.536 1.842 50 0 HDAAMN CCCCN1CCn2nc(CNS(=O)(=O)c3cccc4nn(C)nc43)cc2C1 ZINC000426552153 559274622 /nfs/dbraw/zinc/27/46/22/559274622.db2.gz YHXHOBLQVHLSCT-UHFFFAOYSA-N 0 1 403.512 1.259 50 0 HDAAMN CCOc1ccc2nc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)[nH]c2c1 ZINC000005667510 560738879 /nfs/dbraw/zinc/73/88/79/560738879.db2.gz AQDZLUMKEFTKMB-UHFFFAOYSA-N 0 1 414.491 1.891 50 0 HDAAMN CCOC(=O)[C@H]1CCCN(c2c(=O)c(=O)c2NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)C1 ZINC000101529890 560797047 /nfs/dbraw/zinc/79/70/47/560797047.db2.gz IPPKHPDKOSWXBU-BBWFWOEESA-N 0 1 405.539 1.842 50 0 HDAAMN CCOC(=O)[C@@H]1CCCN(c2c(=O)c(=O)c2NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)C1 ZINC000101529884 560797061 /nfs/dbraw/zinc/79/70/61/560797061.db2.gz IPPKHPDKOSWXBU-IXDOHACOSA-N 0 1 405.539 1.842 50 0 HDAAMN CCN1CCN(c2ccc(CNC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)cn2)CC1 ZINC000048248929 568433280 /nfs/dbraw/zinc/43/32/80/568433280.db2.gz 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1.126 50 0 HDAAMN CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)CC1 ZINC000020566807 521689837 /nfs/dbraw/zinc/68/98/37/521689837.db2.gz FNPDSNHHXCPCDP-UHFFFAOYSA-N 0 1 410.522 1.194 50 0 HDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020567192 523292916 /nfs/dbraw/zinc/29/29/16/523292916.db2.gz CDIXBQRWOTYOAO-ZFCANOHDSA-N 0 1 405.882 1.753 50 0 HDAAMN COC(=O)C[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(OC)c1)C(=O)OC ZINC000032124086 523334669 /nfs/dbraw/zinc/33/46/69/523334669.db2.gz MPASQHPENOUAEA-MAUKXSAKSA-N 0 1 416.434 1.180 50 0 biogenic HDAAMN COc1ccc(CCN2C[C@@H](C(=O)N3CCN(C(C)C)CC3)CC2=O)cc1OC ZINC000045427527 523951398 /nfs/dbraw/zinc/95/13/98/523951398.db2.gz UKRFQDMJDDBCDA-SFHVURJKSA-N 0 1 403.523 1.647 50 0 HDAAMN COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1 ZINC000022766378 524583500 /nfs/dbraw/zinc/58/35/00/524583500.db2.gz AVJQEUWBYUTGNW-KRWDZBQOSA-N 0 1 402.520 1.800 50 0 HDAAMN 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COc1ccc(C)cc1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011906358 559266618 /nfs/dbraw/zinc/26/66/18/559266618.db2.gz UDRBHGAYRZRSGR-UHFFFAOYSA-N 0 1 410.473 1.871 50 0 HDAAMN CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC(=O)NCc1ccccc1 ZINC000005573599 560623290 /nfs/dbraw/zinc/62/32/90/560623290.db2.gz GIXRIKRIUMEBTB-UHFFFAOYSA-N 0 1 405.432 1.241 50 0 HDAAMN O=C(NC[C@H](c1ccco1)N1CCCCC1)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000018185859 560781936 /nfs/dbraw/zinc/78/19/36/560781936.db2.gz AKXGIINXSPDTMO-MRXNPFEDSA-N 0 1 404.492 1.420 50 0 HDAAMN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3O)=NN2)cc1O ZINC000101762832 560800894 /nfs/dbraw/zinc/80/08/94/560800894.db2.gz HDWSFSQGXUOMFS-GFCCVEGCSA-N 0 1 424.413 1.393 50 0 HDAAMN COc1ccc(OC)c([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3O)=NN2)c1 ZINC000101762906 560800937 /nfs/dbraw/zinc/80/09/37/560800937.db2.gz ZQMLQZVVTWFPHX-HNNXBMFYSA-N 0 1 422.441 1.996 50 0 HDAAMN NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]12 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JOGIECHXMRSYTE-UHFFFAOYSA-N 0 1 423.448 1.767 50 0 HDAAMN CNC(=S)N1NC(=C2C(=O)NC(=O)N(CCCOC)C2=O)C[C@@H]1c1ccccc1 ZINC000008995306 571208569 /nfs/dbraw/zinc/20/85/69/571208569.db2.gz HCOSGTQDUURBEV-JNINTMOKSA-N 0 1 417.491 1.652 50 0 HDAAMN O=C([O-])[C@H](CC(=O)Nc1cccc(O)c1)CN1CCN(CC[NH+]2CCCC2)CC1 ZINC000071280365 571290646 /nfs/dbraw/zinc/29/06/46/571290646.db2.gz QKKVGQKEQOWCRR-QGZVFWFLSA-N 0 1 404.511 1.135 50 0 HDAAMN CC(C)[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020567761 519806761 /nfs/dbraw/zinc/80/67/61/519806761.db2.gz GTXSVSJZDQTYDC-IFFPOQKRSA-N 0 1 417.893 1.895 50 0 HDAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cccc(Cl)c2NC1=O ZINC000020566584 520562285 /nfs/dbraw/zinc/56/22/85/520562285.db2.gz MFBMDYLIKLCJBX-CFEDGUPZSA-N 0 1 418.881 1.126 50 0 HDAAMN CCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2n[nH]c3ccccc32)CC1 ZINC000032925296 520925771 /nfs/dbraw/zinc/92/57/71/520925771.db2.gz VYQZGHXCUYHJMY-UHFFFAOYSA-N 0 1 401.467 1.810 50 0 HDAAMN CCN1CCC[C@@H]1CNS(=O)(=O)c1c2c(c(OC)c3c1CCN(C)C3)OCO2 ZINC000040312983 521641596 /nfs/dbraw/zinc/64/15/96/521641596.db2.gz QPGBTMLNSCHNPS-CYBMUJFWSA-N 0 1 411.524 1.174 50 0 biogenic HDAAMN CN(C)[C@@H](CNC(=O)NCCc1ccc(S(N)(=O)=O)s1)c1cccs1 ZINC000043145400 522016774 /nfs/dbraw/zinc/01/67/74/522016774.db2.gz UPAUYDZAAIJQDA-LBPRGKRZSA-N 0 1 402.567 1.602 50 0 HDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCSC)N[C@]21c2ccccc2NC1=O ZINC000020549002 523292660 /nfs/dbraw/zinc/29/26/60/523292660.db2.gz ZIKFKRQUMPHCAR-IHSNIMORSA-N 0 1 403.504 1.197 50 0 HDAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020567188 523292727 /nfs/dbraw/zinc/29/27/27/523292727.db2.gz CDIXBQRWOTYOAO-MFCZKXCZSA-N 0 1 405.882 1.753 50 0 HDAAMN COc1ccc(CN2CCc3nnc(CCNC(=O)C(C)C)n3CC2)c(OC)c1C ZINC000020598790 524040098 /nfs/dbraw/zinc/04/00/98/524040098.db2.gz SNOFHOSOJLYRDT-UHFFFAOYSA-N 0 1 415.538 1.977 50 0 HDAAMN COc1ccc(Cl)cc1S(=O)(=O)N(CCC(C)C)CC(=O)N1CCNCC1 ZINC000045974322 524247010 /nfs/dbraw/zinc/24/70/10/524247010.db2.gz ILLFLAVJWDFPEF-UHFFFAOYSA-N 0 1 417.959 1.817 50 0 HDAAMN O=C(NCCN1CCN(Cc2ccccc2)CC1)[C@H]1CCCN1C(=O)c1ccco1 ZINC000032760158 526314554 /nfs/dbraw/zinc/31/45/54/526314554.db2.gz MDICDIHCCLWQSP-HXUWFJFHSA-N 0 1 410.518 1.818 50 0 HDAAMN Cc1n[nH]c(CCNC(=O)c2coc(CN3CCN(c4ccccc4F)CC3)n2)n1 ZINC000019866057 526523604 /nfs/dbraw/zinc/52/36/04/526523604.db2.gz FTQFWFIKZMHIGO-UHFFFAOYSA-N 0 1 413.457 1.535 50 0 HDAAMN Cc1nc(SC(F)F)[nH]c(=O)c1CCC(=O)N1CCN(C(=O)C2CC2)CC1 ZINC000032902490 527014651 /nfs/dbraw/zinc/01/46/51/527014651.db2.gz CRBOJAAOEWSHMN-UHFFFAOYSA-N 0 1 400.451 1.819 50 0 HDAAMN CN1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000009118167 536422835 /nfs/dbraw/zinc/42/28/35/536422835.db2.gz HZXJALQKRQITAD-UHFFFAOYSA-N 0 1 420.510 1.885 50 0 HDAAMN CN1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccsc2)CC1 ZINC000022767149 557814967 /nfs/dbraw/zinc/81/49/67/557814967.db2.gz BYRXFYVNSDFMKL-KRWDZBQOSA-N 0 1 423.560 1.786 50 0 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50 0 HDAAMN Cc1nc(CN2CCN(C(=O)[C@]3(C)CCCCN3C(=O)c3ccccc3)CC2)n[nH]1 ZINC000096007120 568683270 /nfs/dbraw/zinc/68/32/70/568683270.db2.gz WVAWITCVXJEMIH-QFIPXVFZSA-N 0 1 410.522 1.842 50 0 HDAAMN NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CC[C@@H](Cc2ccncc2)C1 ZINC000096012788 568685041 /nfs/dbraw/zinc/68/50/41/568685041.db2.gz DGPWKEJAEMXSFY-INIZCTEOSA-N 0 1 400.504 1.183 50 0 HDAAMN COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)nc2ccccn2c1=O ZINC000096114439 568694306 /nfs/dbraw/zinc/69/43/06/568694306.db2.gz YEGSGLDXPUHSCA-LBPRGKRZSA-N 0 1 400.387 1.818 50 0 biogenic HDAAMN COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(O)nc2ccccn2c1=O ZINC000096116123 568695474 /nfs/dbraw/zinc/69/54/74/568695474.db2.gz KOKYSSKVKWIWPP-CQSZACIVSA-N 0 1 421.409 1.945 50 0 biogenic HDAAMN CCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1 ZINC000096210262 568704501 /nfs/dbraw/zinc/70/45/01/568704501.db2.gz SJCIAXZAFULNMB-FQEVSTJZSA-N 0 1 416.522 1.846 50 0 HDAAMN 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