smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(F)ccc1N1CCNC[C@@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003988786 562931702 /nfs/dbraw/zinc/93/17/02/562931702.db2.gz SEXIEPVVCPDKMR-LJQANCHMSA-N 0 3 477.424 4.609 1 30 JJEFHN CCC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523571 562971191 /nfs/dbraw/zinc/97/11/91/562971191.db2.gz QRWYVPGOSHKJPP-VMPREFPWSA-N 0 3 485.632 4.986 1 30 JJEFHN CC(C)N(CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1)C(C)C ZINC000013682432 562984190 /nfs/dbraw/zinc/98/41/90/562984190.db2.gz QAWQPXUVEVTPDR-UHFFFAOYSA-N 0 3 454.937 4.622 1 30 JJEFHN C=CCN(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(Cl)cc1 ZINC000026403830 563027747 /nfs/dbraw/zinc/02/77/47/563027747.db2.gz MBTJEQZOJYGUMH-UHFFFAOYSA-N 0 3 454.998 4.833 1 30 JJEFHN C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@H](C)c2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000028953319 563087916 /nfs/dbraw/zinc/08/79/16/563087916.db2.gz YZMVCOMIDPYCTM-XMMPIXPASA-N 0 3 482.628 4.622 1 30 JJEFHN C[C@@](Cc1ccccc1)(CN1CCCC1)NC(=O)c1cnc(C#N)nc1NCC1CCC2(CC2)CC1 ZINC000040848121 563149537 /nfs/dbraw/zinc/14/95/37/563149537.db2.gz HTAQILYWQZTREH-MUUNZHRXSA-N 0 3 486.664 4.558 1 30 JJEFHN CCCCN(CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(CC)CC)O2)nn1)CCCC ZINC000040934195 563157379 /nfs/dbraw/zinc/15/73/79/563157379.db2.gz UFRMGVIHKCTURZ-VHCQPULKSA-N 0 3 473.706 4.535 1 30 JJEFHN CCCCCCCCCCCCN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000044086587 563171718 /nfs/dbraw/zinc/17/17/18/563171718.db2.gz PODYERAUEIVLNB-OYTPZHDJSA-N 0 3 471.679 4.598 1 30 JJEFHN COc1ccc2nccc(C(=O)NC3CCC(CCN4CCc5cc(C#N)ccc5C4)CC3)c2c1 ZINC000045202599 563178921 /nfs/dbraw/zinc/17/89/21/563178921.db2.gz GNLPROZBEKMPKU-UHFFFAOYSA-N 0 3 468.601 4.852 1 30 JJEFHN N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC1)C2 ZINC000045229075 563180657 /nfs/dbraw/zinc/18/06/57/563180657.db2.gz BPMUWSUKSIVDKG-UHFFFAOYSA-N 0 3 471.561 4.685 1 30 JJEFHN CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(C#N)c4)cc32)CC1 ZINC000045229420 563180785 /nfs/dbraw/zinc/18/07/85/563180785.db2.gz UREUCXKBRZBXJU-UHFFFAOYSA-N 0 3 463.545 4.564 1 30 JJEFHN CS/C=C\C(=O)SCC[C@H](CCCCC(=O)OCCN(C)C)SC(=O)/C=C\SC ZINC000049071047 563201306 /nfs/dbraw/zinc/20/13/06/563201306.db2.gz BAFNLUIGGNIVPD-SCIATUROSA-N 0 3 479.755 4.683 1 30 JJEFHN CC[C@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013281170 562961957 /nfs/dbraw/zinc/96/19/57/562961957.db2.gz MHNMEERHZSPWFL-WUFINQPMSA-N 0 3 471.605 4.596 1 30 JJEFHN N#Cc1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475862 562967169 /nfs/dbraw/zinc/96/71/69/562967169.db2.gz PKLRWKZFOAMODS-UHFFFAOYSA-N 0 3 485.563 4.895 1 30 JJEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013641334 562980052 /nfs/dbraw/zinc/98/00/52/562980052.db2.gz KJGRXEJUJKUECU-PGTSUSQTSA-N 0 3 497.014 4.762 1 30 JJEFHN NCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1 ZINC000034799983 563115122 /nfs/dbraw/zinc/11/51/22/563115122.db2.gz KLTQGAMYJOKNCI-UHFFFAOYSA-N 0 3 459.912 4.845 1 30 JJEFHN CN1C(=O)C(C2=Nc3ccccc3C2=NOCCN2CCCC2)c2cccc(Br)c21 ZINC000040565919 563145670 /nfs/dbraw/zinc/14/56/70/563145670.db2.gz LEBAXTFUELGCGQ-LHLOQNFPSA-N 0 3 467.367 4.597 1 30 JJEFHN CCCCCCCN1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](C(=O)OCC)C1 ZINC000049918165 563204729 /nfs/dbraw/zinc/20/47/29/563204729.db2.gz UNXDPGZTKYMSFS-ZJSXRUAMSA-N 0 3 470.614 4.589 1 30 JJEFHN C#CCN(c1cc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl ZINC000013537926 562972833 /nfs/dbraw/zinc/97/28/33/562972833.db2.gz JRTSBKRFLSGRIV-IBGZPJMESA-N 0 3 486.403 4.600 1 30 JJEFHN COc1cc([C@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000013802136 562994279 /nfs/dbraw/zinc/99/42/79/562994279.db2.gz NQZCEZDYGOPECZ-SFHVURJKSA-N 0 3 458.986 4.737 1 30 JJEFHN C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019360885 563014827 /nfs/dbraw/zinc/01/48/27/563014827.db2.gz ZMVFPDSYCFNQEK-IWHLBADBSA-N 0 3 461.650 4.991 1 30 JJEFHN N#Cc1ccc2c(c1)[C@@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2 ZINC000026174219 563023554 /nfs/dbraw/zinc/02/35/54/563023554.db2.gz QQJHRQZZCNYDMX-XNMGPUDCSA-N 0 3 451.570 4.843 1 30 JJEFHN C=NC(=O)CCc1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000027564468 563047091 /nfs/dbraw/zinc/04/70/91/563047091.db2.gz YXDMRYXBSBXFML-UHFFFAOYSA-N 0 3 476.558 4.672 1 30 JJEFHN CN(C)CCNc1cccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2N2CCN(C)CC2)c1 ZINC000028466449 563065057 /nfs/dbraw/zinc/06/50/57/563065057.db2.gz VHRWMGCFENRRFH-CCEZHUSRSA-N 0 3 468.645 4.975 1 30 JJEFHN COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1 ZINC000028818135 563080083 /nfs/dbraw/zinc/08/00/83/563080083.db2.gz LTHPEUUEWQVVRQ-WJOKGBTCSA-N 0 3 496.655 4.735 1 30 JJEFHN CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 ZINC000028825129 563082160 /nfs/dbraw/zinc/08/21/60/563082160.db2.gz MFLUAACJGOHFDP-UHFFFAOYSA-N 0 3 452.904 4.944 1 30 in-vitro JJEFHN CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2OC)N2CCN(CC)CC2)cc1 ZINC000029471833 563104647 /nfs/dbraw/zinc/10/46/47/563104647.db2.gz DUBXSCIWZMLHRU-SGEDCAFJSA-N 0 3 450.627 4.673 1 30 JJEFHN Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1F ZINC000045168084 563173547 /nfs/dbraw/zinc/17/35/47/563173547.db2.gz KQQHADKKLCJVNG-UHFFFAOYSA-N 0 3 456.565 4.966 1 30 JJEFHN COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCCN(C)CC1 ZINC000045186835 563174204 /nfs/dbraw/zinc/17/42/04/563174204.db2.gz VUYVUNLQCAKMLQ-UHFFFAOYSA-N 0 3 454.574 4.624 1 30 JJEFHN CC(=O)c1cccc2[nH]c(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)cc21 ZINC000045227999 563180306 /nfs/dbraw/zinc/18/03/06/563180306.db2.gz NZFDHIDYTCWAJV-UHFFFAOYSA-N 0 3 468.601 4.979 1 30 JJEFHN CO/N=C(/c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045245371 563181678 /nfs/dbraw/zinc/18/16/78/563181678.db2.gz GOKWVWMOVLFRQZ-GDWJVWIDSA-N 0 3 467.491 4.919 1 30 JJEFHN CS/C=C/C(=O)SCC[C@H](CCCCC(=O)OCCN(C)C)SC(=O)/C=C/SC ZINC000049111220 563202277 /nfs/dbraw/zinc/20/22/77/563202277.db2.gz BAFNLUIGGNIVPD-JRCVVOKMSA-N 0 3 479.755 4.683 1 30 JJEFHN COc1cc(NC(=O)/C=C/CN(C)C)cc2c1ncc(C#N)c2Nc1cccc(Br)c1 ZINC000013492810 562969995 /nfs/dbraw/zinc/96/99/95/562969995.db2.gz MPNMKIMGGUGYMJ-VMPITWQZSA-N 0 3 480.366 4.677 1 30 JJEFHN N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1 ZINC000013643349 562980353 /nfs/dbraw/zinc/98/03/53/562980353.db2.gz GTHTVLJAXOPDRK-UHFFFAOYSA-N 0 3 474.992 4.875 1 30 JJEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1 ZINC000028764154 563078474 /nfs/dbraw/zinc/07/84/74/563078474.db2.gz HHIRODMBGMDYOP-VQHVLOKHSA-N 0 3 474.692 4.875 1 30 JJEFHN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1 ZINC000034802549 563116057 /nfs/dbraw/zinc/11/60/57/563116057.db2.gz BJXUTJHNAOJFQL-XMMPIXPASA-N 0 3 473.646 4.656 1 30 JJEFHN COc1ccc2cc(C(=O)NC3CCC(CCN4CCc5cc(C#N)ccc5C4)CC3)[nH]c2c1 ZINC000045228276 563180387 /nfs/dbraw/zinc/18/03/87/563180387.db2.gz PIJHOKKNKPATKI-UHFFFAOYSA-N 0 3 456.590 4.785 1 30 JJEFHN COc1ccc(/C=N/OC[C@@H](CN2CCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045318891 563187821 /nfs/dbraw/zinc/18/78/21/563187821.db2.gz IJNJPTZKXPJGKJ-WVWWYIFQSA-N 0 3 466.578 4.689 1 30 JJEFHN CC(=O)c1cccc2cc(C(=O)NC3CCC(CCN4CCc5ccc(C#N)cc5C4)CC3)[nH]c21 ZINC000045338355 563190753 /nfs/dbraw/zinc/19/07/53/563190753.db2.gz KMTNDVMPMIDUOC-UHFFFAOYSA-N 0 3 468.601 4.979 1 30 JJEFHN COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000002005167 562924363 /nfs/dbraw/zinc/92/43/63/562924363.db2.gz OEDJWFCIVDMVRU-SNAWJCMRSA-N 0 3 453.905 4.707 1 30 JJEFHN N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2 ZINC000003941217 562930404 /nfs/dbraw/zinc/93/04/04/562930404.db2.gz QQJHRQZZCNYDMX-VPUSJEBWSA-N 0 3 451.570 4.843 1 30 in-vitro JJEFHN CCOc1c(Br)cc(C#N)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487772 562967957 /nfs/dbraw/zinc/96/79/57/562967957.db2.gz NEMATKSPKXWIKZ-UHFFFAOYSA-N 0 3 455.356 4.565 1 30 JJEFHN CN(C)CCC[NH+]=C1C[C@H](c2ccc([N+](=O)[O-])cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027088445 563039497 /nfs/dbraw/zinc/03/94/97/563039497.db2.gz YUDOEBWLNPOLQJ-RBYZGFTMSA-N 0 3 452.942 4.561 1 30 JJEFHN O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1 ZINC000040425295 563143106 /nfs/dbraw/zinc/14/31/06/563143106.db2.gz SUSUDFJYOFEUFG-IEBWSBKVSA-N 0 3 494.979 4.881 1 30 JJEFHN N#Cc1cccc([C@]23C[C@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013641331 562980126 /nfs/dbraw/zinc/98/01/26/562980126.db2.gz KJGRXEJUJKUECU-POHGFMBCSA-N 0 3 497.014 4.762 1 30 JJEFHN COc1ccc(NC(=S)NCCC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000013734794 562985795 /nfs/dbraw/zinc/98/57/95/562985795.db2.gz XUDCMTDBQJKYGW-UHFFFAOYSA-N 0 3 458.584 4.612 1 30 JJEFHN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1 ZINC000013918872 563004723 /nfs/dbraw/zinc/00/47/23/563004723.db2.gz OXTNJKCSQHCZQO-XMMPIXPASA-N 0 3 473.646 4.656 1 30 JJEFHN CCCOc1ccc(-c2scc(-c3ccccc3Cl)c2CC(=O)[N-]C(=[NH2+])NCCCO)cc1 ZINC000028826085 563082357 /nfs/dbraw/zinc/08/23/57/563082357.db2.gz KXZRBJMRWLYCAW-UHFFFAOYSA-N 0 3 486.037 4.880 1 30 JJEFHN COc1ccccc1N1CCN(CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1 ZINC000028869026 563083884 /nfs/dbraw/zinc/08/38/84/563083884.db2.gz UBFCDXVLKFOOGL-UHFFFAOYSA-N 0 3 481.640 4.817 1 30 JJEFHN COc1ccccc1N1CCN(CCCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1 ZINC000028869018 563083896 /nfs/dbraw/zinc/08/38/96/563083896.db2.gz FOGLBIQQERQNBV-UHFFFAOYSA-N 0 3 481.640 4.817 1 30 JJEFHN CCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO)[NH2+]Cc1c([O-])c(C)ncc1CO ZINC000049877887 563204528 /nfs/dbraw/zinc/20/45/28/563204528.db2.gz DVXZNLNDQNAWRX-HGMGIVORSA-N 0 3 450.664 4.657 1 30 JJEFHN CCCCCCCN1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@H](C(=O)OCC)C1 ZINC000049918164 563204711 /nfs/dbraw/zinc/20/47/11/563204711.db2.gz UNXDPGZTKYMSFS-QPPBQGQZSA-N 0 3 470.614 4.589 1 30 JJEFHN CC[C@@]1(c2cccc(Oc3cc([C@@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013281167 562961986 /nfs/dbraw/zinc/96/19/86/562961986.db2.gz MHNMEERHZSPWFL-IZLXSDGUSA-N 0 3 471.605 4.596 1 30 JJEFHN C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938784 563019361 /nfs/dbraw/zinc/01/93/61/563019361.db2.gz ZMVFPDSYCFNQEK-AWVRMFGXSA-N 0 3 461.650 4.991 1 30 JJEFHN CN(C)CCNc1cccc(C(=O)/C=C/c2cc(-c3ccccc3)cc(N3CCN(C)CC3)c2)c1 ZINC000028475614 563065892 /nfs/dbraw/zinc/06/58/92/563065892.db2.gz MRGWJPVHKSCROJ-OUKQBFOZSA-N 0 3 468.645 4.975 1 30 JJEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCNS(=O)(=O)c2cccs2)c1 ZINC000028763824 563078525 /nfs/dbraw/zinc/07/85/25/563078525.db2.gz KGMBJTRITPWSKL-SOFGYWHQSA-N 0 3 460.665 4.533 1 30 JJEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(F)cc2)c1 ZINC000028764587 563078593 /nfs/dbraw/zinc/07/85/93/563078593.db2.gz XDFWDJPJGAWZIE-VQHVLOKHSA-N 0 3 486.653 4.953 1 30 JJEFHN Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1 ZINC000029571241 563107767 /nfs/dbraw/zinc/10/77/67/563107767.db2.gz FJFCVNFWRHPKPL-UHFFFAOYSA-N 0 3 495.667 4.911 1 30 JJEFHN N#Cc1ccc2c(c1)[C@@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]1CO2 ZINC000002007089 562924461 /nfs/dbraw/zinc/92/44/61/562924461.db2.gz QQJHRQZZCNYDMX-AHKZPQOWSA-N 0 3 451.570 4.843 1 30 JJEFHN C#CCN(c1cc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl ZINC000013537923 562972863 /nfs/dbraw/zinc/97/28/63/562972863.db2.gz JRTSBKRFLSGRIV-LJQANCHMSA-N 0 3 486.403 4.600 1 30 JJEFHN N#Cc1c2nc(-c3ccccc3)nc(N3CCN(CCc4ccccc4)CC3)c2n2c1CCCC2 ZINC000013559636 562974973 /nfs/dbraw/zinc/97/49/73/562974973.db2.gz WAVIUTGGWQJYMD-UHFFFAOYSA-N 0 3 462.601 4.671 1 30 JJEFHN C=CCNc1nc(NCCC)nc(N2CCC(NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650781 562981636 /nfs/dbraw/zinc/98/16/36/562981636.db2.gz QSVBNJSKRLAJFZ-UHFFFAOYSA-N 0 3 493.606 4.918 1 30 JJEFHN N#Cc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)cc1 ZINC000028525227 563067592 /nfs/dbraw/zinc/06/75/92/563067592.db2.gz BSWMGBWUWPNDKK-UHFFFAOYSA-N 0 3 455.518 4.671 1 30 JJEFHN N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CCN2CC[C@@H](O)C2)C(=O)Nc2cccc(Cl)c2)CC3)c1 ZINC000028649947 563073812 /nfs/dbraw/zinc/07/38/12/563073812.db2.gz FIACUTGZZZOABV-SLFPBUGXSA-N 0 3 479.024 4.623 1 30 JJEFHN COc1cccc(N2C(=O)N(C)C3(CCN(Cc4ccc(-c5cccc(C#N)c5)cc4)CC3)C2=O)c1 ZINC000028704542 563075235 /nfs/dbraw/zinc/07/52/35/563075235.db2.gz CHWCVBBTOICABI-UHFFFAOYSA-N 0 3 480.568 4.667 1 30 JJEFHN CCN1CCC(c2cc(C(=O)/C=C/c3ccc(N4CCN(C)CC4)cc3)c(OC)cc2OC)CC1 ZINC000029064262 563094189 /nfs/dbraw/zinc/09/41/89/563094189.db2.gz DMUXAQUWLHKOOY-DHZHZOJOSA-N 0 3 477.649 4.551 1 30 JJEFHN CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCC(C)(C)CO)cc1 ZINC000029129144 563096724 /nfs/dbraw/zinc/09/67/24/563096724.db2.gz LMAAWGDHFWWCOX-UHFFFAOYSA-N 0 3 497.039 4.714 1 30 JJEFHN Cc1ccc(C(O)(C(=O)NCCCN2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1 ZINC000029570913 563107734 /nfs/dbraw/zinc/10/77/34/563107734.db2.gz QILUJNITRUUHBK-UHFFFAOYSA-N 0 3 481.640 4.603 1 30 JJEFHN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3csc(N4CCNCC4)n3)cc2)c1 ZINC000034802548 563116125 /nfs/dbraw/zinc/11/61/25/563116125.db2.gz BJXUTJHNAOJFQL-DEOSSOPVSA-N 0 3 473.646 4.656 1 30 JJEFHN Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[C@@H](N(C)C)C3)sc2ncc1C#N ZINC000040915686 563155523 /nfs/dbraw/zinc/15/55/23/563155523.db2.gz XEAWPTQREKCGSA-WEBJUUICSA-N 0 3 470.602 4.877 1 30 JJEFHN CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1 ZINC000044031943 563171577 /nfs/dbraw/zinc/17/15/77/563171577.db2.gz YLFQQEYLRDSONW-GOSISDBHSA-N 0 3 483.403 4.511 1 30 JJEFHN CC[NH2+]Cc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)cc(OC)c1[O-] ZINC000085597113 291541794 /nfs/dbraw/zinc/54/17/94/291541794.db2.gz DTLZLRPCLOLFKK-ZUURVNMSSA-N 0 3 455.595 4.797 1 30 biogenic,in-vitro JJEFHN Cc1cc(F)ccc1N1CCNC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001554370 562921350 /nfs/dbraw/zinc/92/13/50/562921350.db2.gz SEXIEPVVCPDKMR-IBGZPJMESA-N 0 3 477.424 4.609 1 30 JJEFHN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1 ZINC000001908114 562924194 /nfs/dbraw/zinc/92/41/94/562924194.db2.gz OXTNJKCSQHCZQO-DEOSSOPVSA-N 0 3 473.646 4.656 1 30 JJEFHN N#Cc1ccc2c(c1)N(CCCN1CCC3(CC1)C(=O)NCN3c1ccccc1)c1ccccc1S2 ZINC000027865228 563052308 /nfs/dbraw/zinc/05/23/08/563052308.db2.gz OKVPWZRYDQDUIC-UHFFFAOYSA-N 0 3 495.652 4.980 1 30 JJEFHN CN(C)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 ZINC000028644969 563073227 /nfs/dbraw/zinc/07/32/27/563073227.db2.gz ISCGLFBFJBTXBP-VCNVVWDHSA-N 0 3 466.581 4.819 1 30 JJEFHN Cc1ccc2c(cccc2-c2nnc(SCCCN3C[C@@H]4C[C@]4(c4ccc(C#N)cc4)C3)n2C)n1 ZINC000049090008 563202051 /nfs/dbraw/zinc/20/20/51/563202051.db2.gz CLLQEXUCEWAACY-RBISFHTESA-N 0 3 480.641 4.966 1 30 JJEFHN CN(C)CCN(C)C(=O)c1ccc(C2=NN(c3ccc(C#N)cc3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000058574697 563207579 /nfs/dbraw/zinc/20/75/79/563207579.db2.gz HKUKEMRCCWWBFD-HHHXNRCGSA-N 0 3 469.564 4.687 1 30 JJEFHN C=CCNc1nc(NCC=C)nc(N2CCC(N[C@@H](c3ccccc3)c3ccc(F)cc3)CC2)n1 ZINC000013650724 562981457 /nfs/dbraw/zinc/98/14/57/562981457.db2.gz CGEOPXSKCYZBCZ-DEOSSOPVSA-N 0 3 473.600 4.555 1 30 JJEFHN O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCNCCO)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027086420 563039187 /nfs/dbraw/zinc/03/91/87/563039187.db2.gz BQRNZUQVTMBOGG-STQNMOQZSA-N 0 3 478.807 4.589 1 30 JJEFHN CN(C)CCC[NH+]=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027088442 563039417 /nfs/dbraw/zinc/03/94/17/563039417.db2.gz YUDOEBWLNPOLQJ-WTFZZRLTSA-N 0 3 452.942 4.561 1 30 JJEFHN CC(=O)N1CCc2ccc(N(C(=O)C#Cc3ccccc3)C3CCN(Cc4ccccc4)CC3)cc21 ZINC000028240506 563058631 /nfs/dbraw/zinc/05/86/31/563058631.db2.gz VNOWYLZHPMASRJ-UHFFFAOYSA-N 0 3 477.608 4.645 1 30 JJEFHN CN1CCN(c2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028642614 563073033 /nfs/dbraw/zinc/07/30/33/563073033.db2.gz FFBGHFCQJSJHIX-UHFFFAOYSA-N 0 3 466.610 4.892 1 30 JJEFHN CN1CCN(c2ccc3c(c2)Cc2c-3n[nH]c2-c2csc(C#CCOc3ccccc3)c2)CC1 ZINC000028642614 563073034 /nfs/dbraw/zinc/07/30/34/563073034.db2.gz FFBGHFCQJSJHIX-UHFFFAOYSA-N 0 3 466.610 4.892 1 30 JJEFHN COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1 ZINC000028818133 563079990 /nfs/dbraw/zinc/07/99/90/563079990.db2.gz LTHPEUUEWQVVRQ-HKBQPEDESA-N 0 3 496.655 4.735 1 30 JJEFHN C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@@H](C)c2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000028953321 563087945 /nfs/dbraw/zinc/08/79/45/563087945.db2.gz YZMVCOMIDPYCTM-DEOSSOPVSA-N 0 3 482.628 4.622 1 30 JJEFHN COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCCN(C)CC1 ZINC000045195289 563177371 /nfs/dbraw/zinc/17/73/71/563177371.db2.gz SMPHCRYVJFEHEP-UHFFFAOYSA-N 0 3 454.574 4.624 1 30 JJEFHN CN(C)CCNc1cccc(C(=O)/C=C/c2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1 ZINC000028474145 563065836 /nfs/dbraw/zinc/06/58/36/563065836.db2.gz MQYLOFVRIAPQLT-FYWRMAATSA-N 0 3 468.645 4.975 1 30 JJEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1 ZINC000028763716 563078520 /nfs/dbraw/zinc/07/85/20/563078520.db2.gz NEIYCJCCYGTVNA-VQHVLOKHSA-N 0 3 474.692 4.875 1 30 in-vitro JJEFHN CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)c(F)c1 ZINC000044031941 563171582 /nfs/dbraw/zinc/17/15/82/563171582.db2.gz YLFQQEYLRDSONW-SFHVURJKSA-N 0 3 483.403 4.511 1 30 JJEFHN COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)c(F)c2)cc1CN(C)CCN(C)C ZINC000045303091 563187135 /nfs/dbraw/zinc/18/71/35/563187135.db2.gz ZTIJAJATAVCRSZ-UHFFFAOYSA-N 0 3 460.553 4.619 1 30 JJEFHN CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)c(Cl)c3)c2)cc1 ZINC000045338241 563190762 /nfs/dbraw/zinc/19/07/62/563190762.db2.gz XXLBWBWONGRALC-UHFFFAOYSA-N 0 3 461.953 4.847 1 30 JJEFHN CCCCCCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049771206 563203493 /nfs/dbraw/zinc/20/34/93/563203493.db2.gz OHHPMYFHWIOTHI-UHFFFAOYSA-N 0 3 460.644 4.859 1 30 JJEFHN CCN(CC)CCCN1C=C2C(=CC(=O)[C@@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1 ZINC000013817004 562996596 /nfs/dbraw/zinc/99/65/96/562996596.db2.gz DITXYOAYSZXYPD-HHHXNRCGSA-N 0 3 482.646 4.591 3 30 JJEFHN CCN(CC)CC(=O)Nc1nc2cc(OC)c3sc(NC(=O)CN(CC)CC)nc3c2s1 ZINC000027110102 563040681 /nfs/dbraw/zinc/04/06/81/563040681.db2.gz WFNTXAXKCTYVIR-UHFFFAOYSA-N 0 3 478.644 4.774 1 30 JJEFHN CN(C)CCNc1cccc(C(=O)/C=C/c2cc(N3CCN(C)CC3)ccc2-c2ccccc2)c1 ZINC000028477434 563066091 /nfs/dbraw/zinc/06/60/91/563066091.db2.gz VHUYQQYCNDRNGR-NTCAYCPXSA-N 0 3 468.645 4.975 1 30 JJEFHN CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 ZINC000028641415 563072554 /nfs/dbraw/zinc/07/25/54/563072554.db2.gz UZPBJXPCUQTFPS-UHFFFAOYSA-N 0 3 480.637 4.887 1 30 JJEFHN CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4csc(C#CCOc5ccccc5)c4)c2C3)CC1 ZINC000028641415 563072555 /nfs/dbraw/zinc/07/25/55/563072555.db2.gz UZPBJXPCUQTFPS-UHFFFAOYSA-N 0 3 480.637 4.887 1 30 JJEFHN CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C ZINC000043504091 563170208 /nfs/dbraw/zinc/17/02/08/563170208.db2.gz YZVZOJQCZLMJMC-LJQANCHMSA-N 0 3 450.023 4.640 1 30 JJEFHN CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C ZINC000044182117 563171875 /nfs/dbraw/zinc/17/18/75/563171875.db2.gz YZVZOJQCZLMJMC-IBGZPJMESA-N 0 3 450.023 4.640 1 30 JJEFHN CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cn1 ZINC000045316392 563187532 /nfs/dbraw/zinc/18/75/32/563187532.db2.gz RAVKUBUGSJSXIV-MKCFTUBBSA-N 0 3 482.506 4.704 1 30 JJEFHN C=CCN(CC=C)CCN1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 ZINC000045387116 563194642 /nfs/dbraw/zinc/19/46/42/563194642.db2.gz QHZAXJSTSYQYKZ-UHFFFAOYSA-N 0 3 464.454 4.548 1 30 JJEFHN CS/C=C/C(=O)SCC[C@@H](CCCCC(=O)OCCN(C)C)SC(=O)/C=C/SC ZINC000049111222 563202293 /nfs/dbraw/zinc/20/22/93/563202293.db2.gz BAFNLUIGGNIVPD-GDYUAWTKSA-N 0 3 479.755 4.683 1 30 JJEFHN CCCCCCCN1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc32)[C@@H](C(=O)OCC)C1 ZINC000058589949 563208044 /nfs/dbraw/zinc/20/80/44/563208044.db2.gz UNXDPGZTKYMSFS-XUZZJYLKSA-N 0 3 470.614 4.589 1 30 JJEFHN COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000002005180 562924508 /nfs/dbraw/zinc/92/45/08/562924508.db2.gz SNKBFOKVNBZMBE-VMPITWQZSA-N 0 3 480.366 4.677 1 30 JJEFHN CCOc1c(C#N)cc(Br)cc1CNCCCNc1cc(=O)c2ccccc2[nH]1 ZINC000013487793 562967884 /nfs/dbraw/zinc/96/78/84/562967884.db2.gz GGBQAUAEORMQNP-UHFFFAOYSA-N 0 3 455.356 4.565 1 30 JJEFHN C#CCN(c1ccnc(Nc2ccc(OC[C@H](O)CN(C)C)cc2)n1)c1cc(Cl)ccc1Cl ZINC000013538052 562972859 /nfs/dbraw/zinc/97/28/59/562972859.db2.gz VWDQVVDIPMQNAP-LJQANCHMSA-N 0 3 486.403 4.600 1 30 JJEFHN C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1cc(-c2ccc(Cl)cc2)cnc1[C@@H]3O5 ZINC000013559693 562975025 /nfs/dbraw/zinc/97/50/25/562975025.db2.gz GIOSDNMGKPCMPH-CSZVXOJQSA-N 0 3 472.972 4.583 1 30 JJEFHN CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000028765280 563078619 /nfs/dbraw/zinc/07/86/19/563078619.db2.gz RWRMOIQSIDNSRB-VQHVLOKHSA-N 0 3 493.673 4.685 1 30 JJEFHN COc1ccc2c(c1)/C(=N\OCc1ccccc1)c1c-2c(N2CCNCC2)nc2ccccc12 ZINC000029056667 563093625 /nfs/dbraw/zinc/09/36/25/563093625.db2.gz SNAMFKPYLXCZAK-TVKQRKNISA-N 0 3 450.542 4.603 1 30 JJEFHN CS/C=C\C(=O)SCC[C@@H](CCCCC(=O)OCCN(C)C)SC(=O)/C=C\SC ZINC000049071049 563201312 /nfs/dbraw/zinc/20/13/12/563201312.db2.gz BAFNLUIGGNIVPD-ZVEIPDCNSA-N 0 3 479.755 4.683 1 30 JJEFHN Cn1cncc1[C@@](C)(N)c1ccc(C#N)c(Oc2cccc([C@]3(CC4CC4)CCCCN(C)C3=O)c2)c1 ZINC000013523575 562971216 /nfs/dbraw/zinc/97/12/16/562971216.db2.gz XUQVGNQCLMEBOL-XZWHSSHBSA-N 0 3 497.643 4.986 1 30 JJEFHN C#CCN(c1ccnc(Nc2ccc(OC[C@@H](O)CN(C)C)cc2)n1)c1cc(Cl)ccc1Cl ZINC000013538055 562972847 /nfs/dbraw/zinc/97/28/47/562972847.db2.gz VWDQVVDIPMQNAP-IBGZPJMESA-N 0 3 486.403 4.600 1 30 JJEFHN C=CCNc1nc(NCC=C)nc(N2CCC(N[C@H](c3ccccc3)c3ccc(F)cc3)CC2)n1 ZINC000013650725 562981477 /nfs/dbraw/zinc/98/14/77/562981477.db2.gz CGEOPXSKCYZBCZ-XMMPIXPASA-N 0 3 473.600 4.555 1 30 JJEFHN CCN(CC)CCCN1C=C2C(=CC(=O)[C@](C)(OC(=O)C3CCCC3)C2=O)C=C1c1ccsc1 ZINC000013816998 562996609 /nfs/dbraw/zinc/99/66/09/562996609.db2.gz DITXYOAYSZXYPD-MHZLTWQESA-N 0 3 482.646 4.591 3 30 JJEFHN CC[C@@]1(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000024042774 563020351 /nfs/dbraw/zinc/02/03/51/563020351.db2.gz MHNMEERHZSPWFL-NSOVKSMOSA-N 0 3 471.605 4.596 1 30 in-vitro JJEFHN C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)CC)CC2)CC1 ZINC000026378978 563026485 /nfs/dbraw/zinc/02/64/85/563026485.db2.gz POQGBGCVTONHDT-UHFFFAOYSA-N 0 3 496.673 4.654 1 30 JJEFHN O=c1c2cc(Cl)ccc2[n-]c2c1C(=[NH+]CCNCCO)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027086427 563039253 /nfs/dbraw/zinc/03/92/53/563039253.db2.gz BQRNZUQVTMBOGG-KWJSLSDFSA-N 0 3 478.807 4.589 1 30 JJEFHN O=C1[C@H](Cc2cccc3ccccc32)N(CCC#Cc2ccccc2)C(=O)N1CCN1CCCC1 ZINC000027110263 563040650 /nfs/dbraw/zinc/04/06/50/563040650.db2.gz HJMMYRQSVYVNHK-NDEPHWFRSA-N 0 3 465.597 4.553 1 30 JJEFHN N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CCCN2CC[C@@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000028825130 563082143 /nfs/dbraw/zinc/08/21/43/563082143.db2.gz GTXFLGILGMSDEP-IZJWWWMRSA-N 0 3 497.014 4.762 1 30 JJEFHN Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N(C)CCN(C)C)sc2ncc1C#N ZINC000040404089 563139816 /nfs/dbraw/zinc/13/98/16/563139816.db2.gz RLJSCSODGXVAEX-VMPITWQZSA-N 0 3 458.591 4.735 1 30 JJEFHN CCN(CC)CCON=C1c2ccccc2N=C1C1C(=O)Nc2c1cccc2Br ZINC000040566768 563145750 /nfs/dbraw/zinc/14/57/50/563145750.db2.gz WRSOMOVYVNWVSE-LHLOQNFPSA-N 0 3 455.356 4.833 1 30 JJEFHN O=C1Nc2c(cccc2Br)C1C1=Nc2ccccc2C1=NOCCN1CCCC1 ZINC000040566828 563145832 /nfs/dbraw/zinc/14/58/32/563145832.db2.gz MNFBRXZPUKLZEN-LHLOQNFPSA-N 0 3 453.340 4.587 1 30 JJEFHN O/N=C(\c1ccc(CN2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000043194856 563168228 /nfs/dbraw/zinc/16/82/28/563168228.db2.gz CFUPTNNNCZABDF-BGABXYSRSA-N 0 3 453.464 4.747 1 30 JJEFHN COc1ccc(/C=N/OC[C@H](CN2CCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045318895 563187849 /nfs/dbraw/zinc/18/78/49/563187849.db2.gz IJNJPTZKXPJGKJ-USMPFQSLSA-N 0 3 466.578 4.689 1 30 JJEFHN COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCCN(C)CC1 ZINC000045334777 563189637 /nfs/dbraw/zinc/18/96/37/563189637.db2.gz YVIMVGWNHDOXIK-UHFFFAOYSA-N 0 3 454.574 4.624 1 30 JJEFHN COc1ccc(/C=N\n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1CN1CCCC(C)(C)C1 ZINC000015979103 523460448 /nfs/dbraw/zinc/46/04/48/523460448.db2.gz HHTCHYVNZVXWES-MBTHVWNTSA-N 0 3 457.578 4.699 1 30 JJEFHN CC[C@]1(c2cccc(Oc3cc([C@@](C)(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013281168 562961974 /nfs/dbraw/zinc/96/19/74/562961974.db2.gz MHNMEERHZSPWFL-VSGBNLITSA-N 0 3 471.605 4.596 1 30 JJEFHN CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 ZINC000013492808 562969967 /nfs/dbraw/zinc/96/99/67/562969967.db2.gz ABDIOQXDBJMGHB-QPJJXVBHSA-N 0 3 450.340 4.669 1 30 JJEFHN CN(C)CCNc1cccc(C(=O)/C=C/c2ccc(N3CCN(C)CC3)c(-c3ccccc3)c2)c1 ZINC000028474930 563065933 /nfs/dbraw/zinc/06/59/33/563065933.db2.gz UOUDSDQTHDJESM-FYWRMAATSA-N 0 3 468.645 4.975 1 30 JJEFHN N#Cc1ccc(Cn2cncc2CN2CCN(C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000028951606 563087293 /nfs/dbraw/zinc/08/72/93/563087293.db2.gz HAGCLWRUHYMUTM-UHFFFAOYSA-N 0 3 473.624 4.809 1 30 JJEFHN CN1C/C(=C\c2ccccc2)C(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H]1CCCN1[C@]21c2ccccc2NC1=O ZINC000040879109 563152765 /nfs/dbraw/zinc/15/27/65/563152765.db2.gz SVUCGCRWJFEINI-JPFFEORUSA-N 0 3 489.619 4.680 1 30 JJEFHN Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[C@H](N(C)C)C3)sc2ncc1C#N ZINC000040915930 563155537 /nfs/dbraw/zinc/15/55/37/563155537.db2.gz XEAWPTQREKCGSA-UKTKYZJWSA-N 0 3 470.602 4.877 1 30 JJEFHN COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCCN(C)CC1 ZINC000045321871 563188354 /nfs/dbraw/zinc/18/83/54/563188354.db2.gz DJEOIICQEZLACZ-UHFFFAOYSA-N 0 3 454.574 4.624 1 30 JJEFHN C=CCNc1nc(NCC=C)nc(N2CCC(NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650723 562981306 /nfs/dbraw/zinc/98/13/06/562981306.db2.gz FDIQDRZOZNRDHI-UHFFFAOYSA-N 0 3 491.590 4.694 1 30 JJEFHN COc1cc([C@@H](C#N)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000013802139 562994332 /nfs/dbraw/zinc/99/43/32/562994332.db2.gz NQZCEZDYGOPECZ-GOSISDBHSA-N 0 3 458.986 4.737 1 30 JJEFHN Cc1cc(C)cc(NC(=O)N(CCN2CC[C@@H](O)C2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)c1 ZINC000028649837 563073670 /nfs/dbraw/zinc/07/36/70/563073670.db2.gz QHDWECHIZQEQSB-ZAUBLBLQSA-N 0 3 472.633 4.586 1 30 JJEFHN CCN(CC)CCON=C1c2ccccc2N=C1C1c2cccc(Br)c2N(C)C1=O ZINC000040566945 563145859 /nfs/dbraw/zinc/14/58/59/563145859.db2.gz JKUWJBTUPRBBDJ-LHLOQNFPSA-N 0 3 469.383 4.843 1 30 JJEFHN