smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)[C@H](CNc1nccnc1C#N)c1ccc(Cl)cc1 ZINC000080676863 192181514 /nfs/dbraw/zinc/18/15/14/192181514.db2.gz MMRHJQLSFNJMFH-CQSZACIVSA-N 0 3 301.781 2.716 40 30 DFEBHN CCN1CCN(c2cccc(NCc3ccc(C#N)o3)c2)CC1 ZINC000191884833 200773584 /nfs/dbraw/zinc/77/35/84/200773584.db2.gz VWFHJFDQVCTSHW-UHFFFAOYSA-N 0 3 310.401 2.905 40 30 DFEBHN Cc1cc([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)n[nH]1 ZINC000078901022 398997011 /nfs/dbraw/zinc/99/70/11/398997011.db2.gz WVZRJMKHLDKGLV-MRXNPFEDSA-N 0 3 310.401 2.848 40 30 DFEBHN Cc1cc([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)[nH]n1 ZINC000078901022 398997017 /nfs/dbraw/zinc/99/70/17/398997017.db2.gz WVZRJMKHLDKGLV-MRXNPFEDSA-N 0 3 310.401 2.848 40 30 DFEBHN CC(C)(CO)C(C)(C)NCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000079111149 399017519 /nfs/dbraw/zinc/01/75/19/399017519.db2.gz LWDSFNHAFSTYGP-UHFFFAOYSA-N 0 3 323.824 2.537 40 30 DFEBHN N#Cc1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12 ZINC000016778299 182060790 /nfs/dbraw/zinc/06/07/90/182060790.db2.gz MWVALINOHGQAKC-UHFFFAOYSA-N 0 3 320.400 2.524 40 30 DFEBHN N#Cc1cccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC2)c1 ZINC000096186272 426404766 /nfs/dbraw/zinc/40/47/66/426404766.db2.gz UDDYRUSNBWTDIG-ROUUACIJSA-N 0 3 309.413 2.534 40 30 DFEBHN C=CCN1CC[C@@]2(CCCN(Cc3ccc(F)cc3)C2)C1=O ZINC000096224159 426409336 /nfs/dbraw/zinc/40/93/36/426409336.db2.gz PKDJXZYRYFUTNL-GOSISDBHSA-N 0 3 302.393 2.826 40 30 DFEBHN N#Cc1ccsc1N1CC[C@H](N2C[C@H]3CC=CC[C@@H]3C2)C1=O ZINC000083211985 542501317 /nfs/dbraw/zinc/50/13/17/542501317.db2.gz LRGYWHDCJAXVFG-KFWWJZLASA-N 0 3 313.426 2.623 40 30 DFEBHN O=C1OC(C2=CC(=O)c3ccccc3C2=O)C(Cl)=C1Cl ZINC000005663614 425626146 /nfs/dbraw/zinc/62/61/46/425626146.db2.gz AOMAXESZRJYRHC-CYBMUJFWSA-N 0 3 309.104 2.607 40 30 DFEBHN C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(C2CCCCC2)CC1 ZINC000022586121 425795911 /nfs/dbraw/zinc/79/59/11/425795911.db2.gz NZEDRVNYWBESOQ-QGZVFWFLSA-N 0 3 319.493 2.526 40 30 DFEBHN C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1ccccn1)C2 ZINC000096039608 426388974 /nfs/dbraw/zinc/38/89/74/426388974.db2.gz TZHTYEZWJSVTKP-MSOLQXFVSA-N 0 3 302.418 2.655 40 30 DFEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(OC)cc1)C2 ZINC000096214759 426407693 /nfs/dbraw/zinc/40/76/93/426407693.db2.gz GAMTXFZFFLDREX-LJQANCHMSA-N 0 3 314.429 2.952 40 30 DFEBHN N#Cc1cccc(CN2CCc3ncnc(NC4CC4)c3CC2)c1 ZINC000096255469 426411725 /nfs/dbraw/zinc/41/17/25/426411725.db2.gz UYIPQWUKTPETTN-UHFFFAOYSA-N 0 3 319.412 2.523 40 30 DFEBHN C[C@H](NC(=O)N1CCCC[C@H]1c1cn[nH]c1)C1=CCN(C)CC1 ZINC000329324056 427089916 /nfs/dbraw/zinc/08/99/16/427089916.db2.gz VJZVOZKUTPXFKL-BBRMVZONSA-N 0 3 317.437 2.501 40 30 DFEBHN N#Cc1ccsc1N1CC[C@@H](N2C[C@@H]3CC=CC[C@@H]3C2)C1=O ZINC000083211976 542501589 /nfs/dbraw/zinc/50/15/89/542501589.db2.gz LRGYWHDCJAXVFG-QLFBSQMISA-N 0 3 313.426 2.623 40 30 DFEBHN CCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(OC)cc1OC ZINC000084771178 542514602 /nfs/dbraw/zinc/51/46/02/542514602.db2.gz WMIBMRGIAWGAGC-CQSZACIVSA-N 0 3 319.401 2.594 40 30 DFEBHN O=C(NCC#CCN1CCCCCC1)c1cc2ccccc2[nH]1 ZINC000085470566 426251829 /nfs/dbraw/zinc/25/18/29/426251829.db2.gz WRSJPZOFUMNNMZ-UHFFFAOYSA-N 0 3 309.413 2.777 40 30 DFEBHN C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1ccncc1)C2 ZINC000096056896 426393363 /nfs/dbraw/zinc/39/33/63/426393363.db2.gz LXJBNZITCVKFIJ-QZTJIDSGSA-N 0 3 302.418 2.655 40 30 DFEBHN C=CCn1cc(CN(CCN(C)C)Cc2ccc(C)o2)c(C)n1 ZINC000022916087 519278201 /nfs/dbraw/zinc/27/82/01/519278201.db2.gz LHONJJRRUMRKEL-UHFFFAOYSA-N 0 3 316.449 2.843 40 30 DFEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 ZINC000008254563 398371114 /nfs/dbraw/zinc/37/11/14/398371114.db2.gz XKVZZOSPMGDKGZ-OFQRWUPVSA-N 0 3 301.459 2.869 40 30 biogenic,in-vitro DFEBHN CCCC#C[C@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 ZINC000008665403 425672458 /nfs/dbraw/zinc/67/24/58/425672458.db2.gz FJMAJRUJYYJVLU-LJQANCHMSA-N 0 3 321.461 2.739 40 30 DFEBHN COc1ccc(CCN(C)[C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)cc1OC ZINC000100965711 426483547 /nfs/dbraw/zinc/48/35/47/426483547.db2.gz DWESLDMVRSOQTP-WFMCJUGISA-N 0 3 318.417 2.807 40 30 DFEBHN Cc1nc(C(=O)Nc2cnccc2N2CCCCC2)ccc1C#N ZINC000079041046 185148321 /nfs/dbraw/zinc/14/83/21/185148321.db2.gz HRAUJGBFHNUDEN-UHFFFAOYSA-N 0 3 321.384 2.899 40 30 DFEBHN N#Cc1ccsc1N1CC[C@H](N2C[C@@H]3CC=CC[C@@H]3C2)C1=O ZINC000083211972 542501767 /nfs/dbraw/zinc/50/17/67/542501767.db2.gz LRGYWHDCJAXVFG-ZNMIVQPWSA-N 0 3 313.426 2.623 40 30 DFEBHN N#Cc1cnc2ccc(C(F)(F)F)cc2c1N1CCNCC1 ZINC000053994935 425889171 /nfs/dbraw/zinc/88/91/71/425889171.db2.gz DTPUIIGJPXBLQF-UHFFFAOYSA-N 0 3 306.291 2.535 40 30 DFEBHN CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 ZINC000008300471 425666062 /nfs/dbraw/zinc/66/60/62/425666062.db2.gz QSFUZMAVLAIWOO-YQQAZPJKSA-N 0 3 312.417 2.800 40 30 biogenic,in-vitro DFEBHN CO[C@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cccnc1 ZINC000096069927 426397016 /nfs/dbraw/zinc/39/70/16/426397016.db2.gz JUFSQQPYAAVBST-OALUTQOASA-N 0 3 307.397 2.785 40 30 DFEBHN COc1ccc(/C=C\C(=O)C(C)(C)CN(C)CCN(C)C)cc1 ZINC000031961506 295053225 /nfs/dbraw/zinc/05/32/25/295053225.db2.gz UXGSZDZEFKHCQW-XFXZXTDPSA-N 0 3 318.461 2.797 40 30 DFEBHN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1 ZINC000020637373 303158416 /nfs/dbraw/zinc/15/84/16/303158416.db2.gz IESQYNQWYCWZTA-WFASDCNBSA-N 0 3 306.300 2.857 40 30 DFEBHN CCCC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 ZINC000001640767 519861079 /nfs/dbraw/zinc/86/10/79/519861079.db2.gz FJMAJRUJYYJVLU-IBGZPJMESA-N 0 3 321.461 2.739 40 30 DFEBHN N=C(N)NN=Cc1c[nH]c2ccc(OCc3ccccc3)cc12 ZINC000004804251 181153617 /nfs/dbraw/zinc/15/36/17/181153617.db2.gz QSPWKPNZOVWQDW-FBHDLOMBSA-N 0 3 307.357 2.564 40 30 DFEBHN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O ZINC000409139699 257221675 /nfs/dbraw/zinc/22/16/75/257221675.db2.gz DFTZKTXJUPBCCB-LFIBNONCSA-N 0 3 322.368 2.568 40 30 DFEBHN C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1c(C)noc1C)C2 ZINC000107711633 426001468 /nfs/dbraw/zinc/00/14/68/426001468.db2.gz SCICPNYKZJMYTH-MSOLQXFVSA-N 0 3 320.433 2.865 40 30 DFEBHN C=CCN1CCC(NC(=O)NCCc2ccc(F)cc2C)CC1 ZINC000087116321 426265880 /nfs/dbraw/zinc/26/58/80/426265880.db2.gz HQDNSRPYEWKOJB-UHFFFAOYSA-N 0 3 319.424 2.626 40 30 DFEBHN C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccncc1)C2 ZINC000096056897 426391998 /nfs/dbraw/zinc/39/19/98/426391998.db2.gz LXJBNZITCVKFIJ-ROUUACIJSA-N 0 3 302.418 2.655 40 30 DFEBHN Cc1cc(F)cc(C(=O)C(C#N)c2nnc3n2CCCCC3)c1 ZINC000076841853 337369755 /nfs/dbraw/zinc/36/97/55/337369755.db2.gz SKLLHUBAUOOIMW-AWEZNQCLSA-N 0 3 312.348 2.942 40 30 DFEBHN C=CC[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1 ZINC000072340213 191126947 /nfs/dbraw/zinc/12/69/47/191126947.db2.gz IPHBOTWIMLHDTN-GJYPPUQNSA-N 0 3 313.397 2.728 40 30 DFEBHN CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]12CO2 ZINC000005350843 425623149 /nfs/dbraw/zinc/62/31/49/425623149.db2.gz HRFFGOYSUMKFFX-DHSIGJKJSA-N 0 3 303.402 2.802 40 30 DFEBHN N#Cc1cccc(N2C[C@@]3(CCN(Cc4ccco4)C3)CC2=O)c1 ZINC000096238887 426411887 /nfs/dbraw/zinc/41/18/87/426411887.db2.gz MZXPCIPMGMENOM-IBGZPJMESA-N 0 3 321.380 2.780 40 30 DFEBHN CCN1CCN([C@@H](C)CNc2cc(C#N)c3ccccc3n2)CC1 ZINC000079016689 426188946 /nfs/dbraw/zinc/18/89/46/426188946.db2.gz NWONEJNWVPWWHR-HNNXBMFYSA-N 0 3 323.444 2.544 40 30 DFEBHN CCN1CCN([C@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 ZINC000084789273 426245104 /nfs/dbraw/zinc/24/51/04/426245104.db2.gz LWPKZRZGPNFAGP-CYBMUJFWSA-N 0 3 306.841 2.650 40 30 DFEBHN CN(C)Cc1cncc2c1CCN(Cc1cccc(C#N)c1)C2 ZINC000096189449 426404653 /nfs/dbraw/zinc/40/46/53/426404653.db2.gz SLWHUXYUCYCTHR-UHFFFAOYSA-N 0 3 306.413 2.573 40 30 DFEBHN CN(C)[C@@H](CNc1nccnc1C#N)c1ccc(Cl)cc1 ZINC000080676857 192181085 /nfs/dbraw/zinc/18/10/85/192181085.db2.gz MMRHJQLSFNJMFH-AWEZNQCLSA-N 0 3 301.781 2.716 40 30 DFEBHN N#Cc1cccc(CN2CCc3ncnc(C4CC4)c3CC2)c1 ZINC000096255083 283205501 /nfs/dbraw/zinc/20/55/01/283205501.db2.gz CQNQWEZXFMOWFL-UHFFFAOYSA-N 0 3 304.397 2.826 40 30 DFEBHN Cc1c([C@H](C)NC[C@@H]2CCC[C@@H]2O)cnn1-c1ccc(C#N)cc1 ZINC000195553664 399184982 /nfs/dbraw/zinc/18/49/82/399184982.db2.gz WVRIAXRSHKSRKD-AXHNFQJDSA-N 0 3 324.428 2.864 40 30 DFEBHN C[C@@H]1C/C(=N\OC(=O)COc2ccc(Cl)cc2)[C@@H](C)CN1C ZINC000005124151 425623814 /nfs/dbraw/zinc/62/38/14/425623814.db2.gz BHRGAIXACRWESQ-APPTVTTBSA-N 0 3 324.808 2.978 40 30 DFEBHN C=CCN1C(=O)COC2(CCN(Cc3ccsc3)CC2)[C@H]1C ZINC000096062234 426394759 /nfs/dbraw/zinc/39/47/59/426394759.db2.gz ZSRFSHJPEUFETM-CQSZACIVSA-N 0 3 320.458 2.516 40 30 DFEBHN C=CCN1CCC2(CCN(Cc3ccc(OC)cc3)CC2)C1=O ZINC000096157783 426401298 /nfs/dbraw/zinc/40/12/98/426401298.db2.gz ORIPDPDSSLBTMN-UHFFFAOYSA-N 0 3 314.429 2.696 40 30 DFEBHN C=CCn1c(=O)ccc2c1CCN(Cc1ccc(F)cc1)CC2 ZINC000096196665 426406628 /nfs/dbraw/zinc/40/66/28/426406628.db2.gz HRJFJFJUPXMJDV-UHFFFAOYSA-N 0 3 312.388 2.774 40 30 DFEBHN C[C@H](NCC1(c2cccs2)CCCC1)C(=O)N(C)CCC#N ZINC000079030259 525323022 /nfs/dbraw/zinc/32/30/22/525323022.db2.gz DFYCFVYQCVGRAL-AWEZNQCLSA-N 0 3 319.474 2.910 40 30 DFEBHN CC(C)OCCN1CCC(Nc2ccc(C#N)cc2F)CC1 ZINC000078988857 185141534 /nfs/dbraw/zinc/14/15/34/185141534.db2.gz GPQUPBQLOLMDKX-UHFFFAOYSA-N 0 3 305.397 2.999 40 30 DFEBHN C=CC[N-]C(=S)OCC[C@H]1CCC[C@H](c2cccnc2)[NH2+]1 ZINC000005638998 398352383 /nfs/dbraw/zinc/35/23/83/398352383.db2.gz QARRGBHCRYFBSK-HUUCEWRRSA-N 0 3 305.447 2.732 40 30 DFEBHN CCN(CC)CC#C[C@H](C)OC(=O)c1ccc(OC)cc1OC ZINC000084771181 542515263 /nfs/dbraw/zinc/51/52/63/542515263.db2.gz WMIBMRGIAWGAGC-AWEZNQCLSA-N 0 3 319.401 2.594 40 30 DFEBHN N=C(N)NN=Cc1c[nH]c2ccc(OCc3ccccc3)cc12 ZINC000001697191 425585014 /nfs/dbraw/zinc/58/50/14/425585014.db2.gz QSPWKPNZOVWQDW-UFFVCSGVSA-N 0 3 307.357 2.564 40 30 DFEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(OC)cc1)C2 ZINC000096214758 426407145 /nfs/dbraw/zinc/40/71/45/426407145.db2.gz GAMTXFZFFLDREX-IBGZPJMESA-N 0 3 314.429 2.952 40 30 DFEBHN COc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637384 295230324 /nfs/dbraw/zinc/23/03/24/295230324.db2.gz YYSIFJDKBGHSEN-XJKSGUPXSA-N 0 3 318.336 2.726 40 30 DFEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1 ZINC000008300521 568422057 /nfs/dbraw/zinc/42/20/57/568422057.db2.gz IPHSNVYKFPAQMM-OFQRWUPVSA-N 0 3 307.507 2.680 40 30 biogenic,in-vitro DFEBHN C=CC[N-]C(=S)OCC[C@@H]1CCC[C@H](c2cccnc2)[NH2+]1 ZINC000005638996 398352627 /nfs/dbraw/zinc/35/26/27/398352627.db2.gz QARRGBHCRYFBSK-LSDHHAIUSA-N 0 3 305.447 2.732 40 30 DFEBHN C#CCN1CCC(C(=O)Nc2cc(C#N)ccc2NCCC)CC1 ZINC000081731506 192318445 /nfs/dbraw/zinc/31/84/45/192318445.db2.gz XWMYRXBTLXGNCK-UHFFFAOYSA-N 0 3 324.428 2.664 40 30 DFEBHN CCCc1cc(=O)[n-]c(NC(=[NH2+])Nc2cccc(Cl)c2C)n1 ZINC000020503601 182225312 /nfs/dbraw/zinc/22/53/12/182225312.db2.gz RSCYYSLCXOUCHC-UHFFFAOYSA-N 0 3 319.796 2.743 40 30 DFEBHN COc1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637381 425795106 /nfs/dbraw/zinc/79/51/06/425795106.db2.gz YYSIFJDKBGHSEN-CJNGLKHVSA-N 0 3 318.336 2.726 40 30 DFEBHN CCN1CCN([C@@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 ZINC000084789271 426245484 /nfs/dbraw/zinc/24/54/84/426245484.db2.gz LWPKZRZGPNFAGP-ZDUSSCGKSA-N 0 3 306.841 2.650 40 30 DFEBHN C=CCOCc1cncc2c1CCN(CC1CCOCC1)C2 ZINC000096059297 426395254 /nfs/dbraw/zinc/39/52/54/426395254.db2.gz SQJJYRUDECTQFA-UHFFFAOYSA-N 0 3 302.418 2.569 40 30 DFEBHN C=CCN1C(=O)COC2(CCN(Cc3ccsc3)CC2)[C@@H]1C ZINC000096062235 426393908 /nfs/dbraw/zinc/39/39/08/426393908.db2.gz ZSRFSHJPEUFETM-AWEZNQCLSA-N 0 3 320.458 2.516 40 30 DFEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1c(C)noc1C)C2 ZINC000096214741 426407898 /nfs/dbraw/zinc/40/78/98/426407898.db2.gz CLFFQBMIZAAGCQ-QGZVFWFLSA-N 0 3 303.406 2.548 40 30 DFEBHN CCCCCCCCCCCCN(CCO)C[C@H](O)CO ZINC000100310839 426482176 /nfs/dbraw/zinc/48/21/76/426482176.db2.gz NXWRADQGCVGQIY-KRWDZBQOSA-N 0 3 303.487 2.555 40 30 DFEBHN CCN1CCN(C[C@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 ZINC000195575067 426539407 /nfs/dbraw/zinc/53/94/07/426539407.db2.gz UJZSUORAXIORIA-CQSZACIVSA-N 0 3 320.868 2.897 40 30 DFEBHN N#Cc1cccc(CN2CCC3(CC(Nc4ncccn4)C3)C2)c1 ZINC000108527965 426017942 /nfs/dbraw/zinc/01/79/42/426017942.db2.gz ACKXRIKMQWDXTK-UHFFFAOYSA-N 0 3 319.412 2.815 40 30 DFEBHN C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cccnc1)C2 ZINC000096056894 426392190 /nfs/dbraw/zinc/39/21/90/426392190.db2.gz YIYACUZVEXCEDM-ZWKOTPCHSA-N 0 3 302.418 2.655 40 30 DFEBHN C=CCn1ncc(CN(CCN(C)C)Cc2ccc(C)o2)c1C ZINC000019216494 519291782 /nfs/dbraw/zinc/29/17/82/519291782.db2.gz FPICCIUQKZVTBF-UHFFFAOYSA-N 0 3 316.449 2.843 40 30 DFEBHN CNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000070033562 524080322 /nfs/dbraw/zinc/08/03/22/524080322.db2.gz MHAUSLZDJLRROD-UTLUCORTSA-N 0 3 311.168 2.552 40 30 DFEBHN C[C@@H](NCC1(c2cccs2)CCCC1)C(=O)N(C)CCC#N ZINC000079030262 525424383 /nfs/dbraw/zinc/42/43/83/525424383.db2.gz DFYCFVYQCVGRAL-CQSZACIVSA-N 0 3 319.474 2.910 40 30 DFEBHN C[C@H](NC(=O)N1CCCC[C@@H]1c1cn[nH]c1)C1=CCN(C)CC1 ZINC000329324057 427091533 /nfs/dbraw/zinc/09/15/33/427091533.db2.gz VJZVOZKUTPXFKL-XJKSGUPXSA-N 0 3 317.437 2.501 40 30 DFEBHN C=C(C)Cn1nc(C)c(CN(C)CCN2CCCCC2)c1C ZINC000019577975 518642843 /nfs/dbraw/zinc/64/28/43/518642843.db2.gz BZHVYCXFELTHSK-UHFFFAOYSA-N 0 3 304.482 2.994 40 30 DFEBHN CCC1N=NC(=S)N1N=Cc1ccc(OC(C)C)c(OC)c1 ZINC000005461243 181246537 /nfs/dbraw/zinc/24/65/37/181246537.db2.gz WDOHVIUXNVYENE-CXUHLZMHSA-N 0 3 320.418 2.807 40 30 DFEBHN N=C(NCc1ccccc1)NN=Cc1ccnc2ccccc12 ZINC000017175136 182078824 /nfs/dbraw/zinc/07/88/24/182078824.db2.gz KMODGCDBZYVAOD-XKZIYDEJSA-N 0 3 303.369 2.673 40 30 DFEBHN COc1ccc(/C=C/C(=O)C(C)(C)CN(C)CCN(C)C)cc1 ZINC000019364909 182119071 /nfs/dbraw/zinc/11/90/71/182119071.db2.gz UXGSZDZEFKHCQW-FMIVXFBMSA-N 0 3 318.461 2.797 40 30 DFEBHN Cc1cc(C)nc(C(C#N)C(=O)c2ccc(-n3cccc3)nc2)n1 ZINC000084692615 542513696 /nfs/dbraw/zinc/51/36/96/542513696.db2.gz HABQAZYOCNDZKZ-OAHLLOKOSA-N 0 3 317.352 2.769 40 30 DFEBHN CN(C)C(=O)[C@H]1CCC[C@]12CCN(Cc1cccc(C#N)c1)C2 ZINC000108531884 426018075 /nfs/dbraw/zinc/01/80/75/426018075.db2.gz MPTBNYPQLYIIPM-IEBWSBKVSA-N 0 3 311.429 2.639 40 30 DFEBHN N#Cc1ccc(N2C[C@]3(CCN(Cc4ccco4)C3)CC2=O)cc1 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