smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1c(Br)cc(CNCc2ccc(C)cc2)cc1Br ZINC000020926931 520291967 /nfs/dbraw/zinc/29/19/67/520291967.db2.gz HJHJSSNYJVDOTQ-UHFFFAOYSA-N 0 3 427.180 5.599 10 0 IKAEHN CCCOc1c(CNCCc2ccc(Cl)cc2Cl)cc(Br)cc1OC ZINC000020934451 520292585 /nfs/dbraw/zinc/29/25/85/520292585.db2.gz DIYFYOLKLWCLCV-UHFFFAOYSA-N 0 3 447.200 5.886 10 0 IKAEHN COc1cc(Br)cc(CNCCc2ccccc2)c1OCc1ccccc1 ZINC000020476679 522026403 /nfs/dbraw/zinc/02/64/03/522026403.db2.gz WUSGVYGQDOMRSE-UHFFFAOYSA-N 0 3 426.354 5.369 10 0 IKAEHN COc1cc(CNC2CC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876385 522441943 /nfs/dbraw/zinc/44/19/43/522441943.db2.gz ZDUMFIUFWZYNDU-UHFFFAOYSA-N 0 3 431.157 5.596 10 0 IKAEHN COc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873795 522468830 /nfs/dbraw/zinc/46/88/30/522468830.db2.gz CDMPTBYMUXUFQL-UHFFFAOYSA-N 0 3 426.354 5.635 10 0 IKAEHN COc1ccc(CCNCc2cccc(OC)c2OCc2ccc(F)cc2Cl)cc1 ZINC000020876241 523974692 /nfs/dbraw/zinc/97/46/92/523974692.db2.gz ABKCMIKIDAEFLZ-UHFFFAOYSA-N 0 3 429.919 5.408 10 0 IKAEHN COc1ccc(CCNCc2ccc(-c3ccc(Br)c(C)c3)o2)cc1OC ZINC000020875774 523974886 /nfs/dbraw/zinc/97/48/86/523974886.db2.gz YELCXRBQRCMNBI-UHFFFAOYSA-N 0 3 430.342 5.367 10 0 IKAEHN COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc4cc(F)ccc4n3)C2)c(C)c1 ZINC000012318753 524485131 /nfs/dbraw/zinc/48/51/31/524485131.db2.gz DBXWTHZJMZUBNK-LJQANCHMSA-N 0 3 435.543 5.322 10 0 IKAEHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccsc2)C1 ZINC000020910244 525007370 /nfs/dbraw/zinc/00/73/70/525007370.db2.gz RSGMCRHSCRLRKT-JOCHJYFZSA-N 0 3 426.589 5.955 10 0 IKAEHN COc1ccccc1CCNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000013719307 556288611 /nfs/dbraw/zinc/28/86/11/556288611.db2.gz QQVWVPILHKSJSW-UHFFFAOYSA-N 0 3 429.919 5.408 10 0 IKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000013719266 556288647 /nfs/dbraw/zinc/28/86/47/556288647.db2.gz MEKUXIVSOKAHCW-UHFFFAOYSA-N 0 3 440.381 5.677 10 0 IKAEHN CCCCOCCCNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000013720153 556289289 /nfs/dbraw/zinc/28/92/89/556289289.db2.gz FWTAOTOOVATYSC-UHFFFAOYSA-N 0 3 436.390 5.333 10 0 IKAEHN Fc1ccc(COc2ccc(Br)cc2CNCCc2ccc(Cl)cc2)cc1 ZINC000013721061 556289950 /nfs/dbraw/zinc/28/99/50/556289950.db2.gz QSJBYCSPURZUTL-UHFFFAOYSA-N 0 3 448.763 6.153 10 0 IKAEHN Cc1ccc(COc2c(Cl)cc(Cl)cc2CNCCc2ccc(Cl)cc2)cc1 ZINC000013721386 556290363 /nfs/dbraw/zinc/29/03/63/556290363.db2.gz YEHDIPFZGNTKMB-UHFFFAOYSA-N 0 3 434.794 6.867 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2)c1OCc1ccccc1Cl ZINC000013721519 556290625 /nfs/dbraw/zinc/29/06/25/556290625.db2.gz ZBYBEIIZZJNFJL-UHFFFAOYSA-N 0 3 430.375 6.303 10 0 IKAEHN Fc1ccccc1COc1ccc(Cl)cc1CNCCc1ccc(Cl)cc1Cl ZINC000013722979 556291213 /nfs/dbraw/zinc/29/12/13/556291213.db2.gz QOQWZLNXSRDAKV-UHFFFAOYSA-N 0 3 438.757 6.697 10 0 IKAEHN CCOc1cccc(CNCCC2=CCCCC2)c1OCc1ccc(Cl)cc1Cl ZINC000013724048 556291814 /nfs/dbraw/zinc/29/18/14/556291814.db2.gz DVOBVXPCPVUYFS-UHFFFAOYSA-N 0 3 434.407 6.951 10 0 IKAEHN OCCCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013726969 556293523 /nfs/dbraw/zinc/29/35/23/556293523.db2.gz WDZAPEYXARBCSV-UHFFFAOYSA-N 0 3 447.200 5.587 10 0 IKAEHN Clc1ccccc1COc1ccc(Br)cc1CNCCCn1ccnc1 ZINC000010314022 556330365 /nfs/dbraw/zinc/33/03/65/556330365.db2.gz ZQTPUIRYBDOJCY-UHFFFAOYSA-N 0 3 434.765 5.058 10 0 IKAEHN COc1ccc(CNCc2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc32)cc1 ZINC000010315663 556330807 /nfs/dbraw/zinc/33/08/07/556330807.db2.gz RLPVYYBMADQODQ-UHFFFAOYSA-N 0 3 439.386 6.603 10 0 IKAEHN C(\c1ccccc1)=C1\CCCC2=C1O[C@@]1(N3CCCC3)CCCC[C@@H]1[C@@H]2c1ccccc1 ZINC000063603929 556821454 /nfs/dbraw/zinc/82/14/54/556821454.db2.gz ASDJDGGAASGMTI-ZDEPOMNESA-N 0 3 425.616 7.304 10 0 IKAEHN C(\c1ccccc1)=C1\CCC[C@H]2[C@@H](c3ccccc3)C3=C(CCCC3)O[C@@]12N1CCCC1 ZINC000063603937 556821585 /nfs/dbraw/zinc/82/15/85/556821585.db2.gz IJXXRBRQXUPTCZ-PXLQUJJTSA-N 0 3 425.616 7.304 10 0 IKAEHN CCOc1c(Br)cc(Br)cc1CN[C@H](C)CCc1ccccc1 ZINC000013726217 557388091 /nfs/dbraw/zinc/38/80/91/557388091.db2.gz YYWCSQWXJHITMB-CQSZACIVSA-N 0 3 441.207 5.721 10 0 IKAEHN Fc1cccc(F)c1-c1c[nH]nc1[C@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000019840056 569330355 /nfs/dbraw/zinc/33/03/55/569330355.db2.gz LGEYZXIKCVWXFB-SFHVURJKSA-N 0 3 447.489 5.317 10 0 IKAEHN CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccccc1 ZINC000022047055 520173187 /nfs/dbraw/zinc/17/31/87/520173187.db2.gz SGKPMDROJNZRQJ-BYYHNAKLSA-N 0 3 429.560 5.921 10 0 in-vitro IKAEHN CCCOc1c(Br)cc(CNCc2ccc(OC)cc2)cc1Br ZINC000020926937 520292606 /nfs/dbraw/zinc/29/26/06/520292606.db2.gz UNAJSYPNVFPVOK-UHFFFAOYSA-N 0 3 443.179 5.299 10 0 IKAEHN CCOc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874709 520719331 /nfs/dbraw/zinc/71/93/31/520719331.db2.gz KTJIZRNPOPGZME-LJQANCHMSA-N 0 3 434.374 5.004 10 0 IKAEHN COc1cc(Br)cc(CNCCc2ccccc2F)c1OCc1ccccc1 ZINC000020476745 522026532 /nfs/dbraw/zinc/02/65/32/522026532.db2.gz REZHOGONXSJQAC-UHFFFAOYSA-N 0 3 444.344 5.508 10 0 IKAEHN COCCNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876392 523949257 /nfs/dbraw/zinc/94/92/57/523949257.db2.gz ZYHNJXIIVRQEKB-UHFFFAOYSA-N 0 3 449.172 5.080 10 0 IKAEHN Fc1ccccc1-c1cnc(-c2cccnc2)nc1[C@H]1CCCN(Cc2ccsc2)C1 ZINC000020254590 526405076 /nfs/dbraw/zinc/40/50/76/526405076.db2.gz DPWXNTYRGYRSID-FQEVSTJZSA-N 0 3 430.552 5.786 10 0 IKAEHN Clc1ccccc1-c1cncnc1[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1 ZINC000020500689 526983688 /nfs/dbraw/zinc/98/36/88/526983688.db2.gz CXYAGOSXMMMNRT-HXUWFJFHSA-N 0 3 429.955 5.362 10 0 IKAEHN O=C1CC[C@@H]2CN(Cc3ccccn3)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 ZINC000012247564 526994173 /nfs/dbraw/zinc/99/41/73/526994173.db2.gz WMICSWQKYOJQNL-NAKRPHOHSA-N 0 3 439.603 5.117 10 0 IKAEHN O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccccc2-c2ccco2)CC1 ZINC000012201501 527283763 /nfs/dbraw/zinc/28/37/63/527283763.db2.gz CHEVOHYNKHMQOQ-UHFFFAOYSA-N 0 3 440.547 5.161 10 0 IKAEHN CCCCOCCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013719668 556288999 /nfs/dbraw/zinc/28/89/99/556288999.db2.gz RIETXAIGBCTOGO-UHFFFAOYSA-N 0 3 440.809 5.978 10 0 IKAEHN CCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013719656 556289065 /nfs/dbraw/zinc/28/90/65/556289065.db2.gz OQBHCBQIEYTZQK-UHFFFAOYSA-N 0 3 440.809 5.978 10 0 IKAEHN COc1ccccc1CNCc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000013720798 556290052 /nfs/dbraw/zinc/29/00/52/556290052.db2.gz PTBBTJJRPWALCI-UHFFFAOYSA-N 0 3 425.359 6.295 10 0 IKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1 ZINC000013722845 556291262 /nfs/dbraw/zinc/29/12/62/556291262.db2.gz CVKWXLCKQGWWGT-UHFFFAOYSA-N 0 3 434.338 6.052 10 0 IKAEHN Fc1ccc(COc2ccc(Cl)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013722976 556291303 /nfs/dbraw/zinc/29/13/03/556291303.db2.gz MLRNYTRMWVSOHV-UHFFFAOYSA-N 0 3 438.757 6.697 10 0 IKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1F ZINC000013722842 556291314 /nfs/dbraw/zinc/29/13/14/556291314.db2.gz QQPQOBKYWJHRRJ-UHFFFAOYSA-N 0 3 434.338 6.052 10 0 IKAEHN Clc1ccc(CCNCc2ccc(-c3ccc(Br)cc3)o2)c(Cl)c1 ZINC000013723158 556291335 /nfs/dbraw/zinc/29/13/35/556291335.db2.gz JOTHKMRRLNPSSX-UHFFFAOYSA-N 0 3 425.153 6.348 10 0 IKAEHN CCOc1c(CNCCc2ccc(Cl)cc2Cl)cc(Br)cc1OC ZINC000013723317 556291555 /nfs/dbraw/zinc/29/15/55/556291555.db2.gz UIMYKECZLORPTE-UHFFFAOYSA-N 0 3 433.173 5.496 10 0 IKAEHN Brc1ccc(-c2ccc(CNCCC3=CCCCC3)o2)c(Br)c1 ZINC000013724060 556291910 /nfs/dbraw/zinc/29/19/10/556291910.db2.gz MGRYKBGMDBDIOJ-UHFFFAOYSA-N 0 3 439.191 6.452 10 0 IKAEHN Cc1ccc(COc2ccc(Br)cc2CN[C@H](C)CCc2ccccc2)cc1 ZINC000013726540 556293189 /nfs/dbraw/zinc/29/31/89/556293189.db2.gz ACUWYVUPQUMCPI-HXUWFJFHSA-N 0 3 438.409 6.447 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(F)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730094 556295175 /nfs/dbraw/zinc/29/51/75/556295175.db2.gz LUQBUDZTPAJFEN-UHFFFAOYSA-N 0 3 448.365 6.443 10 0 IKAEHN Clc1ccc(COc2ccc(Br)cc2CNCCCn2ccnc2)cc1 ZINC000010314019 556330431 /nfs/dbraw/zinc/33/04/31/556330431.db2.gz ZRRVIPUZCXVSOY-UHFFFAOYSA-N 0 3 434.765 5.058 10 0 IKAEHN Cc1ccccc1-c1nc2cc(F)ccc2cc1CN(CCN(C)C)C(=O)c1cccs1 ZINC000011910986 556374978 /nfs/dbraw/zinc/37/49/78/556374978.db2.gz ASUCLUDORLLLOK-UHFFFAOYSA-N 0 3 447.579 5.615 10 0 IKAEHN C(\c1ccccc1)=C1\CCCC2=C1O[C@@]1(N3CCCC3)CCCC[C@H]1[C@@H]2c1ccccc1 ZINC000063603934 556821576 /nfs/dbraw/zinc/82/15/76/556821576.db2.gz ASDJDGGAASGMTI-CCSSTMKXSA-N 0 3 425.616 7.304 10 0 IKAEHN C[C@@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OCN2C1 ZINC000169682253 557210053 /nfs/dbraw/zinc/21/00/53/557210053.db2.gz GRMUAQMHJKQVFL-GXGBQWNMSA-N 0 3 427.673 5.629 10 0 IKAEHN CC(C)CCOc1ccc2[nH]c(-c3cc(NC[C@H]4CCCn5ccnc54)ccn3)cc2c1 ZINC000225465495 557725877 /nfs/dbraw/zinc/72/58/77/557725877.db2.gz ZOEOVSRGJJYPIB-LJQANCHMSA-N 0 3 429.568 5.841 10 0 IKAEHN COc1ccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccc4ccccc4c3)c2=O)cc1 ZINC000004237284 560197786 /nfs/dbraw/zinc/19/77/86/560197786.db2.gz OHOMFZCJNJJATQ-SQJMNOBHSA-N 0 3 436.555 5.296 10 0 biogenic IKAEHN Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)=C2 ZINC000006096050 562946245 /nfs/dbraw/zinc/94/62/45/562946245.db2.gz MYRIWUNKVOHSEI-NDEPHWFRSA-N 0 3 427.544 5.931 10 0 IKAEHN Cc1ccc2cc(CN[C@H](C)c3cccc4ccccc43)c(N3CCC(O)CC3)nc2c1 ZINC000011996206 562980162 /nfs/dbraw/zinc/98/01/62/562980162.db2.gz LBMJLTNBFVVRJH-HXUWFJFHSA-N 0 3 425.576 5.508 10 0 IKAEHN Fc1ccccc1-c1cnc(-c2cccnc2)nc1[C@@H]1CCCN(Cc2ccsc2)C1 ZINC000020254588 569358521 /nfs/dbraw/zinc/35/85/21/569358521.db2.gz DPWXNTYRGYRSID-HXUWFJFHSA-N 0 3 430.552 5.786 10 0 IKAEHN CCOc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874708 520719256 /nfs/dbraw/zinc/71/92/56/520719256.db2.gz KTJIZRNPOPGZME-IBGZPJMESA-N 0 3 434.374 5.004 10 0 IKAEHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874929 520721078 /nfs/dbraw/zinc/72/10/78/520721078.db2.gz TVTIZXRPDNVOBV-UHFFFAOYSA-N 0 3 425.956 5.925 10 0 IKAEHN COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873908 522463511 /nfs/dbraw/zinc/46/35/11/522463511.db2.gz LEXKYMRFBRAZOQ-UHFFFAOYSA-N 0 3 440.381 5.943 10 0 IKAEHN C[C@@H](NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccccc1 ZINC000020876423 525528859 /nfs/dbraw/zinc/52/88/59/525528859.db2.gz MTFKEKAIKBUKBB-MRXNPFEDSA-N 0 3 430.773 6.532 10 0 IKAEHN O=C(Nc1ccnn1C1CCN(Cc2ccc3ccccc3c2)CC1)Nc1cccc(F)c1 ZINC000012474462 527461747 /nfs/dbraw/zinc/46/17/47/527461747.db2.gz DXURIMUNQRDCLA-UHFFFAOYSA-N 0 3 443.526 5.657 10 0 IKAEHN O=C(NCCCN1CCc2ccccc2C1)c1ccc(N2CCCc3ccccc32)s1 ZINC000020985839 527674194 /nfs/dbraw/zinc/67/41/94/527674194.db2.gz VWDDHKQASCNGFV-UHFFFAOYSA-N 0 3 431.605 5.011 10 0 IKAEHN CCOc1cccc(CNCCc2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013717456 556288003 /nfs/dbraw/zinc/28/80/03/556288003.db2.gz KJSIIDDWJFDQGW-UHFFFAOYSA-N 0 3 430.375 6.303 10 0 IKAEHN CCOc1cccc(CNCCCn2ccnc2)c1OCc1ccc(Cl)cc1Cl ZINC000013717497 556288031 /nfs/dbraw/zinc/28/80/31/556288031.db2.gz IERHIXAURRVCKS-UHFFFAOYSA-N 0 3 434.367 5.348 10 0 IKAEHN CCCCOCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013719556 556289107 /nfs/dbraw/zinc/28/91/07/556289107.db2.gz MSUCYYIHHOWZFN-UHFFFAOYSA-N 0 3 426.384 5.877 10 0 IKAEHN CC(C)OCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013721696 556290689 /nfs/dbraw/zinc/29/06/89/556290689.db2.gz QVIRMJQOMQFYFQ-UHFFFAOYSA-N 0 3 426.782 5.586 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1 ZINC000013721530 556290715 /nfs/dbraw/zinc/29/07/15/556290715.db2.gz IZUZCEGINDCXPJ-UHFFFAOYSA-N 0 3 430.375 6.303 10 0 IKAEHN CCOc1cccc(CNCCCOC(C)C)c1OCc1ccc(Cl)cc1Cl ZINC000013722149 556290972 /nfs/dbraw/zinc/29/09/72/556290972.db2.gz UPXPIXOVGWCIAG-UHFFFAOYSA-N 0 3 426.384 5.876 10 0 IKAEHN Clc1ccc(COc2ccc(Br)cc2CNCCC2=CCCCC2)cc1 ZINC000013723587 556291827 /nfs/dbraw/zinc/29/18/27/556291827.db2.gz JRSPTLJYCCEDSQ-UHFFFAOYSA-N 0 3 434.805 6.662 10 0 IKAEHN COc1cc(Br)cc(CNCCC2=CCCCC2)c1OCc1ccccc1 ZINC000013724010 556291925 /nfs/dbraw/zinc/29/19/25/556291925.db2.gz ZCMBJKQHMRKUTD-UHFFFAOYSA-N 0 3 430.386 6.017 10 0 IKAEHN CC(C)CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013724212 556292209 /nfs/dbraw/zinc/29/22/09/556292209.db2.gz LHWKBOWSQOYFER-UHFFFAOYSA-N 0 3 431.201 6.471 10 0 IKAEHN CCOc1cccc(CNC[C@H](O)c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730110 556295092 /nfs/dbraw/zinc/29/50/92/556295092.db2.gz RXZORAURDUXJGL-QFIPXVFZSA-N 0 3 446.374 5.794 10 0 IKAEHN Brc1ccc(-c2ccc(CNCCc3ccccc3)o2)c(Br)c1 ZINC000013730648 556295414 /nfs/dbraw/zinc/29/54/14/556295414.db2.gz PNDKHPVMBTUJRP-UHFFFAOYSA-N 0 3 435.159 5.804 10 0 IKAEHN COc1cc(CNCc2cc3ccc(F)cc3nc2-c2ccsc2)cc(OC)c1OC ZINC000012078500 556398321 /nfs/dbraw/zinc/39/83/21/556398321.db2.gz SERYAZGODDCALY-UHFFFAOYSA-N 0 3 438.524 5.418 10 0 IKAEHN c1ccc(CN(Cc2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000032106161 556529824 /nfs/dbraw/zinc/52/98/24/556529824.db2.gz BCPCSIZKWPCUMC-UHFFFAOYSA-N 0 3 439.602 7.681 10 0 IKAEHN C(\c1ccccc1)=C1\CCC[C@H]2[C@@H](c3ccccc3)C3=C(CCCC3)O[C@]12N1CCCC1 ZINC000059606945 556803166 /nfs/dbraw/zinc/80/31/66/556803166.db2.gz IJXXRBRQXUPTCZ-GIDGLLQMSA-N 0 3 425.616 7.304 10 0 IKAEHN CCN1CCC[C@@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936322 557052766 /nfs/dbraw/zinc/05/27/66/557052766.db2.gz XNTLMKAZKYAABJ-LJQANCHMSA-N 0 3 427.803 5.800 10 0 IKAEHN C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OCN2C1 ZINC000169682254 557209928 /nfs/dbraw/zinc/20/99/28/557209928.db2.gz GRMUAQMHJKQVFL-ZUAAYVRYSA-N 0 3 427.673 5.629 10 0 IKAEHN C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OCN2C1 ZINC000169682256 557210268 /nfs/dbraw/zinc/21/02/68/557210268.db2.gz GRMUAQMHJKQVFL-YCDIWKDYSA-N 0 3 427.673 5.629 10 0 IKAEHN COc1ccc(-c2c(OC)cc3c(c2OC)[C@@H](C)N(C)[C@@H](C)C3)c2cc(C)cc(OC)c12 ZINC000004654689 560198936 /nfs/dbraw/zinc/19/89/36/560198936.db2.gz PMARDQMILVWQBL-DLBZAZTESA-N 0 3 435.564 5.787 10 0 in-vitro IKAEHN COc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 ZINC000001719402 562924522 /nfs/dbraw/zinc/92/45/22/562924522.db2.gz SKXCQODDFFKXHF-XTEPFMGCSA-N 0 3 429.560 5.478 10 0 IKAEHN Clc1ccc(-c2ccccc2CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000583653039 568860132 /nfs/dbraw/zinc/86/01/32/568860132.db2.gz ZLZZDRZVAMZULG-UHFFFAOYSA-N 0 3 431.794 6.636 10 0 IKAEHN c1ccc(C(CCN2CCN(c3cccnn3)CC2)(c2ccccc2)c2ccccc2)cc1 ZINC000031575637 132226241 /nfs/dbraw/zinc/22/62/41/132226241.db2.gz DSDCLCMGEAPCMA-UHFFFAOYSA-N 0 3 434.587 5.023 10 0 IKAEHN Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1 ZINC000005934385 132275719 /nfs/dbraw/zinc/27/57/19/132275719.db2.gz FMWVCTJKLAVRPB-MUUNZHRXSA-N 0 3 428.576 5.409 10 0 in-vivo IKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccccc1F ZINC000020929761 520289181 /nfs/dbraw/zinc/28/91/81/520289181.db2.gz ZVYRYOYCVYWOJA-UHFFFAOYSA-N 0 3 445.170 5.472 10 0 IKAEHN CCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874711 520724122 /nfs/dbraw/zinc/72/41/22/520724122.db2.gz DEFXIZSFGXIZRZ-UHFFFAOYSA-N 0 3 446.410 6.087 10 0 IKAEHN COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873815 522475076 /nfs/dbraw/zinc/47/50/76/522475076.db2.gz AJUULLLLTGXFLI-SFHVURJKSA-N 0 3 440.381 6.196 10 0 IKAEHN COc1cc(OC[C@@H]2CN(C)CC[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000079162771 522891670 /nfs/dbraw/zinc/89/16/70/522891670.db2.gz GVRONNVSYJRJGV-WIOPSUGQSA-N 0 3 435.539 5.528 10 0 IKAEHN COc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(C)cc2)cc1OC ZINC000020875118 523975655 /nfs/dbraw/zinc/97/56/55/523975655.db2.gz CLIAOARNJFIRTD-UHFFFAOYSA-N 0 3 425.956 5.577 10 0 IKAEHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccsc2)C1 ZINC000020910248 525006353 /nfs/dbraw/zinc/00/63/53/525006353.db2.gz RSGMCRHSCRLRKT-QFIPXVFZSA-N 0 3 426.589 5.955 10 0 IKAEHN CCCCOCCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013720208 556289414 /nfs/dbraw/zinc/28/94/14/556289414.db2.gz KKCYYGQXFKJKOQ-UHFFFAOYSA-N 0 3 445.195 5.768 10 0 IKAEHN CC(C)OCCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013722161 556290955 /nfs/dbraw/zinc/29/09/55/556290955.db2.gz VTZATVLUNJNGLW-UHFFFAOYSA-N 0 3 431.168 5.376 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1F ZINC000013723390 556291543 /nfs/dbraw/zinc/29/15/43/556291543.db2.gz XUABSBZBVZOWAS-UHFFFAOYSA-N 0 3 448.365 6.443 10 0 IKAEHN Cc1cc(-c2ccc(CNCCc3ccc(Cl)cc3Cl)o2)ccc1Br ZINC000013723260 556291568 /nfs/dbraw/zinc/29/15/68/556291568.db2.gz XUEMAFUEMSQJIT-UHFFFAOYSA-N 0 3 439.180 6.657 10 0 IKAEHN C[C@@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013725681 556292545 /nfs/dbraw/zinc/29/25/45/556292545.db2.gz UABCMRFRKLOQEY-SFHVURJKSA-N 0 3 442.372 6.278 10 0 IKAEHN C[C@H](CCc1ccccc1)NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725865 556292855 /nfs/dbraw/zinc/29/28/55/556292855.db2.gz UKSPMJFYSUFCRK-QGZVFWFLSA-N 0 3 448.821 7.337 10 0 IKAEHN CCOc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730106 556295236 /nfs/dbraw/zinc/29/52/36/556295236.db2.gz RXZORAURDUXJGL-JOCHJYFZSA-N 0 3 446.374 5.794 10 0 IKAEHN Brc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1 ZINC000010474971 556335874 /nfs/dbraw/zinc/33/58/74/556335874.db2.gz SNAZZDCONGZWNF-UHFFFAOYSA-N 0 3 426.310 5.047 10 0 IKAEHN O=C(OCCN1CCCCCC1)C1(Cc2ccccc2)c2ccccc2-c2ccccc21 ZINC000013864175 563013535 /nfs/dbraw/zinc/01/35/35/563013535.db2.gz WVCISITWPPKHFK-UHFFFAOYSA-N 0 3 425.572 5.615 10 0 IKAEHN COc1cc(Br)cc(CNCCc2ccc(F)cc2)c1OCc1ccccc1 ZINC000020476770 522027283 /nfs/dbraw/zinc/02/72/83/522027283.db2.gz RCEHCDDXUYMOGY-UHFFFAOYSA-N 0 3 444.344 5.508 10 0 IKAEHN COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873817 522483982 /nfs/dbraw/zinc/48/39/82/522483982.db2.gz AJUULLLLTGXFLI-GOSISDBHSA-N 0 3 440.381 6.196 10 0 IKAEHN Cc1ccc(CN(CCc2ccccc2)C(=O)CN(Cc2cc(C)ccc2C)CC2CC2)o1 ZINC000035845016 524414382 /nfs/dbraw/zinc/41/43/82/524414382.db2.gz CSOVXIUDEVQTOC-UHFFFAOYSA-N 0 3 444.619 5.688 10 0 IKAEHN C[C@H](NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1ccccc1 ZINC000020876425 525447006 /nfs/dbraw/zinc/44/70/06/525447006.db2.gz MTFKEKAIKBUKBB-INIZCTEOSA-N 0 3 430.773 6.532 10 0 IKAEHN Cc1nc2ccccc2nc1CN1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012206518 527172066 /nfs/dbraw/zinc/17/20/66/527172066.db2.gz KMRNGYPSQYNEDI-HXUWFJFHSA-N 0 3 426.520 5.049 10 0 IKAEHN O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccc3cccnc32)CC1 ZINC000012712219 527308965 /nfs/dbraw/zinc/30/89/65/527308965.db2.gz BXCBLOYOHSTDKR-UHFFFAOYSA-N 0 3 439.534 5.892 10 0 IKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccccc1 ZINC000013718767 556288324 /nfs/dbraw/zinc/28/83/24/556288324.db2.gz OXTJYDCTLUGJFY-UHFFFAOYSA-N 0 3 426.354 5.369 10 0 IKAEHN COc1ccccc1CNCc1c(C)n(Cc2ccc(Cl)cc2Cl)c2ccccc21 ZINC000013720801 556289920 /nfs/dbraw/zinc/28/99/20/556289920.db2.gz BEUBCZSGXFFMKJ-UHFFFAOYSA-N 0 3 439.386 6.603 10 0 IKAEHN Fc1ccccc1COc1ccc(Br)cc1CNCCc1ccc(Cl)cc1 ZINC000013721069 556290035 /nfs/dbraw/zinc/29/00/35/556290035.db2.gz IFELYVREXIHYFE-UHFFFAOYSA-N 0 3 448.763 6.153 10 0 IKAEHN Clc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000013721413 556290318 /nfs/dbraw/zinc/29/03/18/556290318.db2.gz RAKGKSRHGWKQBL-UHFFFAOYSA-N 0 3 425.153 6.348 10 0 IKAEHN Cc1cc(Br)ccc1-c1ccc(CNCCc2ccc(Cl)cc2Cl)o1 ZINC000013723265 556291579 /nfs/dbraw/zinc/29/15/79/556291579.db2.gz NLQBMYBUZJTWIV-UHFFFAOYSA-N 0 3 439.180 6.657 10 0 IKAEHN Cc1ccc(COc2ccc(Br)cc2CN[C@@H](C)CCc2ccccc2)cc1 ZINC000013726536 556293114 /nfs/dbraw/zinc/29/31/14/556293114.db2.gz ACUWYVUPQUMCPI-FQEVSTJZSA-N 0 3 438.409 6.447 10 0 IKAEHN Cc1ccc(COc2c(Cl)cc(Cl)cc2CN[C@H](C)CCc2ccccc2)cc1 ZINC000013726509 556293250 /nfs/dbraw/zinc/29/32/50/556293250.db2.gz WGOZQVATGUSFFE-LJQANCHMSA-N 0 3 428.403 6.992 10 0 IKAEHN Cc1ccc(COc2c(Cl)cc(Cl)cc2CN[C@@H](C)CCc2ccccc2)cc1 ZINC000013726506 556293312 /nfs/dbraw/zinc/29/33/12/556293312.db2.gz WGOZQVATGUSFFE-IBGZPJMESA-N 0 3 428.403 6.992 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(OC)cc2)c1OCc1ccc(Cl)cc1 ZINC000013730207 556295246 /nfs/dbraw/zinc/29/52/46/556295246.db2.gz OTMQGYJQWXZNHE-UHFFFAOYSA-N 0 3 425.956 5.659 10 0 IKAEHN C(\c1ccccc1)=C1\CCC[C@H]2[C@H](c3ccccc3)C3=C(CCCC3)O[C@@]12N1CCCC1 ZINC000013467843 556507101 /nfs/dbraw/zinc/50/71/01/556507101.db2.gz IJXXRBRQXUPTCZ-GMOIPRHJSA-N 0 3 425.616 7.304 10 0 IKAEHN CN1CCC(N(C(=O)c2ccc(COc3ccccc3)cc2)c2ccc(Cl)cc2)CC1 ZINC000072300881 556523911 /nfs/dbraw/zinc/52/39/11/556523911.db2.gz HRIBOHAWHOSJKM-UHFFFAOYSA-N 0 3 434.967 5.660 10 0 IKAEHN O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)OCCN1CCCCCC1 ZINC000013864165 563013572 /nfs/dbraw/zinc/01/35/72/563013572.db2.gz XWBQEASNBVXEQZ-UHFFFAOYSA-N 0 3 427.588 5.830 10 0 IKAEHN CCCCCCn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21 ZINC000028878497 563067731 /nfs/dbraw/zinc/06/77/31/563067731.db2.gz KHNRAYBLMYKIRA-UHFFFAOYSA-N 0 3 425.016 6.359 10 0 IKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccccc1 ZINC000020929643 520290845 /nfs/dbraw/zinc/29/08/45/520290845.db2.gz LTNXXZIZPBAPSD-UHFFFAOYSA-N 0 3 427.180 5.333 10 0 IKAEHN CCCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1Br ZINC000020926705 520293388 /nfs/dbraw/zinc/29/33/88/520293388.db2.gz JOGJPOZZOOQSOH-ZDUSSCGKSA-N 0 3 427.180 5.851 10 0 IKAEHN CCCCOCCCNCc1cc(Br)cc(Br)c1OCCC ZINC000020929915 520757949 /nfs/dbraw/zinc/75/79/49/520757949.db2.gz JVEBGXIZLMBOOE-UHFFFAOYSA-N 0 3 437.216 5.297 10 0 IKAEHN CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000012453917 522658723 /nfs/dbraw/zinc/65/87/23/522658723.db2.gz MNLNZXNXUOCRKR-BJKOFHAPSA-N 0 3 444.541 5.222 10 0 IKAEHN CC[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1 ZINC000020462717 523323486 /nfs/dbraw/zinc/32/34/86/523323486.db2.gz INKDFYRKIZKBDO-KMDXXIMOSA-N 0 3 440.722 6.253 10 0 IKAEHN Cc1ccc(COc2ccc(Br)cc2CNCCc2ccccc2F)cc1 ZINC000020874609 524628225 /nfs/dbraw/zinc/62/82/25/524628225.db2.gz HPKLNVCDRDIRMK-UHFFFAOYSA-N 0 3 428.345 5.808 10 0 IKAEHN c1nn2cc(-c3ccc(OCCN4CCCCC4)cc3)cnc2c1-c1ccnc2ccccc21 ZINC000040892767 526621269 /nfs/dbraw/zinc/62/12/69/526621269.db2.gz PFKQASDUKAZLNG-UHFFFAOYSA-N 0 3 449.558 5.476 10 0 IKAEHN Clc1ccccc1-c1cncnc1[C@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1 ZINC000020500691 526984047 /nfs/dbraw/zinc/98/40/47/526984047.db2.gz CXYAGOSXMMMNRT-FQEVSTJZSA-N 0 3 429.955 5.362 10 0 IKAEHN Cc1nc2ccccc2nc1CN1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012206520 527172573 /nfs/dbraw/zinc/17/25/73/527172573.db2.gz KMRNGYPSQYNEDI-FQEVSTJZSA-N 0 3 426.520 5.049 10 0 IKAEHN COc1cccc(N(C(=O)c2ccco2)C2CCN(Cc3ccc(C(C)C)cc3)CC2)c1 ZINC000034683127 555818447 /nfs/dbraw/zinc/81/84/47/555818447.db2.gz MAMQIFPNULQVMX-UHFFFAOYSA-N 0 3 432.564 5.723 10 0 IKAEHN COc1cc(CN2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000043083379 556106571 /nfs/dbraw/zinc/10/65/71/556106571.db2.gz AWTQRVCUZUXRNS-KRWDZBQOSA-N 0 3 431.458 5.189 10 0 IKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013718816 556288301 /nfs/dbraw/zinc/28/83/01/556288301.db2.gz OXQAZMQKNWXVDH-UHFFFAOYSA-N 0 3 444.344 5.508 10 0 IKAEHN COc1ccccc1CCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013718667 556288394 /nfs/dbraw/zinc/28/83/94/556288394.db2.gz PXYRJIKQTSVNFC-UHFFFAOYSA-N 0 3 446.374 5.922 10 0 IKAEHN CCOc1cccc(CNCCc2ccccc2OC)c1OCc1ccccc1Cl ZINC000013719420 556288644 /nfs/dbraw/zinc/28/86/44/556288644.db2.gz NUPRFQAMTDPFRD-UHFFFAOYSA-N 0 3 425.956 5.659 10 0 IKAEHN CCCCOCCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013719792 556289102 /nfs/dbraw/zinc/28/91/02/556289102.db2.gz YLRFTEZNGBUYNJ-UHFFFAOYSA-N 0 3 430.803 6.522 10 0 IKAEHN CCCCOCCCNCc1cccc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000013720197 556289265 /nfs/dbraw/zinc/28/92/65/556289265.db2.gz NWOKURNJWNOXDO-UHFFFAOYSA-N 0 3 440.411 6.268 10 0 IKAEHN COc1cccc(CNCCc2ccc(Cl)cc2)c1OCc1ccc(F)cc1Cl ZINC000013721431 556290369 /nfs/dbraw/zinc/29/03/69/556290369.db2.gz WAHSJIWOEQZYCI-UHFFFAOYSA-N 0 3 434.338 6.052 10 0 IKAEHN CC(C)OCCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013721705 556290579 /nfs/dbraw/zinc/29/05/79/556290579.db2.gz JYROQEIBPIMGQD-UHFFFAOYSA-N 0 3 426.782 5.586 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000013723176 556291515 /nfs/dbraw/zinc/29/15/15/556291515.db2.gz YPCGQLSTQCSWFX-UHFFFAOYSA-N 0 3 430.375 6.303 10 0 IKAEHN C[C@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccccc1F ZINC000013725710 556292438 /nfs/dbraw/zinc/29/24/38/556292438.db2.gz PTQUNEIVOUYQFH-GOSISDBHSA-N 0 3 442.372 6.278 10 0 IKAEHN C[C@@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccccc1F ZINC000013725706 556292528 /nfs/dbraw/zinc/29/25/28/556292528.db2.gz PTQUNEIVOUYQFH-SFHVURJKSA-N 0 3 442.372 6.278 10 0 IKAEHN C[C@@H](CCc1ccccc1)NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725861 556292751 /nfs/dbraw/zinc/29/27/51/556292751.db2.gz UKSPMJFYSUFCRK-KRWDZBQOSA-N 0 3 448.821 7.337 10 0 IKAEHN Cc1c(CNCc2ccccc2Cl)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315512 556330450 /nfs/dbraw/zinc/33/04/50/556330450.db2.gz ZVKYIJITDPQHIL-UHFFFAOYSA-N 0 3 443.805 7.248 10 0 IKAEHN Clc1ccc(Cn2cc(CNCc3ccc4c(c3)OCO4)c3ccccc32)c(Cl)c1 ZINC000010315583 556330885 /nfs/dbraw/zinc/33/08/85/556330885.db2.gz NQBGFACXNGAUMH-UHFFFAOYSA-N 0 3 439.342 6.015 10 0 IKAEHN COc1ccc(CCNCc2cc(Cl)cc(OC)c2OCc2ccccc2)cc1OC ZINC000010474639 556335804 /nfs/dbraw/zinc/33/58/04/556335804.db2.gz WLJQDZYLOMANJB-UHFFFAOYSA-N 0 3 441.955 5.277 10 0 IKAEHN CCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccc(Cl)c(Cl)c1 ZINC000138292509 556700705 /nfs/dbraw/zinc/70/07/05/556700705.db2.gz QNXQIEXQGLIJBX-PCCBWWKXSA-N 0 3 447.362 5.642 10 0 IKAEHN CCN1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936324 557053071 /nfs/dbraw/zinc/05/30/71/557053071.db2.gz XNTLMKAZKYAABJ-IBGZPJMESA-N 0 3 427.803 5.800 10 0 IKAEHN C[C@@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OCN2C1 ZINC000169682255 557210065 /nfs/dbraw/zinc/21/00/65/557210065.db2.gz GRMUAQMHJKQVFL-GFVGGBGPSA-N 0 3 427.673 5.629 10 0 IKAEHN CCCCCC[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccc(Cl)c(Cl)c1 ZINC000100208376 557247854 /nfs/dbraw/zinc/24/78/54/557247854.db2.gz QNXQIEXQGLIJBX-ACRUOGEOSA-N 0 3 447.362 5.642 10 0 IKAEHN CCCCCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccc(Cl)c(Cl)c1 ZINC000102924745 557310049 /nfs/dbraw/zinc/31/00/49/557310049.db2.gz QNXQIEXQGLIJBX-PWRODBHTSA-N 0 3 447.362 5.642 10 0 IKAEHN CCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)cc1 ZINC000013721271 557387864 /nfs/dbraw/zinc/38/78/64/557387864.db2.gz ZNIWYQZKHOIBBG-UHFFFAOYSA-N 0 3 447.598 5.596 10 0 IKAEHN COc1c(Br)cc(Br)cc1CN[C@@H](C)CCc1ccccc1 ZINC000013726221 557388120 /nfs/dbraw/zinc/38/81/20/557388120.db2.gz XHTXGZPCGPPLMX-ZDUSSCGKSA-N 0 3 427.180 5.331 10 0 IKAEHN CCOc1c(Br)cc(Br)cc1CN[C@@H](C)CCc1ccccc1 ZINC000013726214 557388178 /nfs/dbraw/zinc/38/81/78/557388178.db2.gz YYWCSQWXJHITMB-AWEZNQCLSA-N 0 3 441.207 5.721 10 0 IKAEHN CC(C)CCOc1ccc2[nH]c(-c3cc(NC[C@@H]4CCCn5ccnc54)ccn3)cc2c1 ZINC000225465460 557725843 /nfs/dbraw/zinc/72/58/43/557725843.db2.gz ZOEOVSRGJJYPIB-IBGZPJMESA-N 0 3 429.568 5.841 10 0 IKAEHN OCCNCCOc1ccc(/C(=C(\c2ccccc2)C(F)(F)F)c2ccccc2)cc1 ZINC000001853830 562924919 /nfs/dbraw/zinc/92/49/19/562924919.db2.gz MHXVDXXARZCVRK-WCWDXBQESA-N 0 3 427.466 5.169 10 0 in-man IKAEHN Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)=C2 ZINC000006096049 562946233 /nfs/dbraw/zinc/94/62/33/562946233.db2.gz MYRIWUNKVOHSEI-MUUNZHRXSA-N 0 3 427.544 5.931 10 0 IKAEHN COc1cc2ncnc(Oc3ccc4nc(Nc5ccc(Cl)cc5)[nH]c4c3)c2cc1OC ZINC000006716049 562948249 /nfs/dbraw/zinc/94/82/49/562948249.db2.gz DEYZENHJMHXQGD-UHFFFAOYSA-N 0 3 447.882 5.713 10 0 IKAEHN COc1cc2oc(C(=O)N(CCCN3CCCCC3)c3ccccc3)c(C)c2cc1OC ZINC000095563125 563182828 /nfs/dbraw/zinc/18/28/28/563182828.db2.gz RQJPWNOKFLOHKI-UHFFFAOYSA-N 0 3 436.552 5.281 10 0 IKAEHN Fc1cccc(F)c1-c1c[nH]nc1[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000019840054 569330339 /nfs/dbraw/zinc/33/03/39/569330339.db2.gz LGEYZXIKCVWXFB-GOSISDBHSA-N 0 3 447.489 5.317 10 0 IKAEHN Oc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccc(OCCN2CCCCC2)cc1 ZINC000006548583 132277780 /nfs/dbraw/zinc/27/77/80/132277780.db2.gz FMWVCTJKLAVRPB-NDEPHWFRSA-N 0 3 428.576 5.409 10 0 IKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccc(F)cc1 ZINC000020929767 520289544 /nfs/dbraw/zinc/28/95/44/520289544.db2.gz WPTFRXKLYUCYLM-UHFFFAOYSA-N 0 3 445.170 5.472 10 0 IKAEHN CCCOc1c(Br)cc(CN[C@H](C)c2ccccc2)cc1Br ZINC000020926711 520292207 /nfs/dbraw/zinc/29/22/07/520292207.db2.gz JOGJPOZZOOQSOH-CYBMUJFWSA-N 0 3 427.180 5.851 10 0 IKAEHN CCOc1cc(CNCCc2ccccc2F)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874876 520718325 /nfs/dbraw/zinc/71/83/25/520718325.db2.gz PHZQLPYGQGWUMD-UHFFFAOYSA-N 0 3 427.947 6.098 10 0 IKAEHN CCN1CCC[C@H]1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805257 521658706 /nfs/dbraw/zinc/65/87/06/521658706.db2.gz AYNCOJRNZXQCMB-AWEZNQCLSA-N 0 3 442.195 5.046 10 0 IKAEHN COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873834 522467482 /nfs/dbraw/zinc/46/74/82/522467482.db2.gz RGVQMLZQFHJYNC-UHFFFAOYSA-N 0 3 432.383 5.696 10 0 IKAEHN COc1ccc(CCNCc2ccc(-c3ccc(Br)cc3C)o2)cc1OC ZINC000020875908 523975282 /nfs/dbraw/zinc/97/52/82/523975282.db2.gz OVYUGBGXRAIHPD-UHFFFAOYSA-N 0 3 430.342 5.367 10 0 IKAEHN Cc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1Cl ZINC000020876655 525751009 /nfs/dbraw/zinc/75/10/09/525751009.db2.gz RAMYKIGNYCKHRP-UHFFFAOYSA-N 0 3 439.972 5.156 10 0 IKAEHN c1csc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1 ZINC000012332135 526581260 /nfs/dbraw/zinc/58/12/60/526581260.db2.gz QDDINGRNMOPGTN-UHFFFAOYSA-N 0 3 448.632 5.324 10 0 IKAEHN FC(F)(F)c1ccc2c(c1)nc([C@H]1CCCO1)n2C1CCN(Cc2ccsc2)CC1 ZINC000012247699 527684273 /nfs/dbraw/zinc/68/42/73/527684273.db2.gz ZMUQEMQRXWAKAJ-HXUWFJFHSA-N 0 3 435.515 5.805 10 0 IKAEHN CCOc1cccc(CNCCc2ccccc2OC)c1OCc1ccc(Cl)cc1 ZINC000013719432 556288653 /nfs/dbraw/zinc/28/86/53/556288653.db2.gz JTAVICWHWLDSOX-UHFFFAOYSA-N 0 3 425.956 5.659 10 0 IKAEHN COc1ccccc1CCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013719243 556288670 /nfs/dbraw/zinc/28/86/70/556288670.db2.gz MDYAKIRHGWDARI-UHFFFAOYSA-N 0 3 430.375 6.222 10 0 IKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1 ZINC000013721026 556290002 /nfs/dbraw/zinc/29/00/02/556290002.db2.gz HQWBQYNIIKOZLX-UHFFFAOYSA-N 0 3 430.773 6.014 10 0 IKAEHN COCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013722333 556290946 /nfs/dbraw/zinc/29/09/46/556290946.db2.gz AFOIOMUZWSNBSE-UHFFFAOYSA-N 0 3 433.173 5.461 10 0 IKAEHN Cc1ccc(COc2ccc(Cl)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013723251 556291527 /nfs/dbraw/zinc/29/15/27/556291527.db2.gz SZNKNSPFFSQZFK-UHFFFAOYSA-N 0 3 434.794 6.867 10 0 IKAEHN O=C1CCCN1CCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013727668 556293734 /nfs/dbraw/zinc/29/37/34/556293734.db2.gz PLCLOJGBLQJHGL-UHFFFAOYSA-N 0 3 441.786 5.328 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(OC)c(OC)c2)c1OCc1ccccc1F ZINC000013729928 556294749 /nfs/dbraw/zinc/29/47/49/556294749.db2.gz MKPYMIAKTLVYME-UHFFFAOYSA-N 0 3 439.527 5.153 10 0 IKAEHN CCOc1cccc(CNCCc2ccccc2F)c1OCc1ccc(Cl)cc1Cl ZINC000013730091 556295258 /nfs/dbraw/zinc/29/52/58/556295258.db2.gz SBCWZXGKHRXYHV-UHFFFAOYSA-N 0 3 448.365 6.443 10 0 IKAEHN Fc1ccc(-c2n[nH]cc2CN2CCC[C@@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)cc1 ZINC000023130337 557018296 /nfs/dbraw/zinc/01/82/96/557018296.db2.gz FVVCAPIEMMLHDM-MRXNPFEDSA-N 0 3 437.469 5.264 10 0 IKAEHN COc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)cc1 ZINC000013721274 557387853 /nfs/dbraw/zinc/38/78/53/557387853.db2.gz JZBOMBJPGKKUIG-UHFFFAOYSA-N 0 3 433.571 5.206 10 0 IKAEHN Cc1ccc2cc(CN[C@@H](C)c3cccc4ccccc43)c(N3CCC(O)CC3)nc2c1 ZINC000011996207 562980166 /nfs/dbraw/zinc/98/01/66/562980166.db2.gz LBMJLTNBFVVRJH-FQEVSTJZSA-N 0 3 425.576 5.508 10 0 IKAEHN Fc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022029396 563025427 /nfs/dbraw/zinc/02/54/27/563025427.db2.gz IYWFOWPCJVOCMB-UHFFFAOYSA-N 0 3 432.583 5.182 10 0 IKAEHN CCOc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874669 520724840 /nfs/dbraw/zinc/72/48/40/520724840.db2.gz HFDOKHGCCDGZJX-UHFFFAOYSA-N 0 3 440.381 6.025 10 0 IKAEHN CCN1CCC[C@@H]1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805254 521639658 /nfs/dbraw/zinc/63/96/58/521639658.db2.gz AYNCOJRNZXQCMB-CQSZACIVSA-N 0 3 442.195 5.046 10 0 IKAEHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(C)cc2)cc1 ZINC000020874614 523975313 /nfs/dbraw/zinc/97/53/13/523975313.db2.gz KBSWQNRMBMZBAO-UHFFFAOYSA-N 0 3 440.381 5.677 10 0 IKAEHN COc1ccc(CNCc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 ZINC000020876539 524073117 /nfs/dbraw/zinc/07/31/17/524073117.db2.gz VRFVVHAEDXMFLR-UHFFFAOYSA-N 0 3 446.772 5.980 10 0 IKAEHN COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc4cc(F)ccc4n3)C2)c(C)c1 ZINC000012318752 524482073 /nfs/dbraw/zinc/48/20/73/524482073.db2.gz DBXWTHZJMZUBNK-IBGZPJMESA-N 0 3 435.543 5.322 10 0 IKAEHN Cc1ccc(COc2ccc(Br)cc2CNCCc2ccc(F)cc2)cc1 ZINC000020874612 524628513 /nfs/dbraw/zinc/62/85/13/524628513.db2.gz ZMUPUGYDPWQPKY-UHFFFAOYSA-N 0 3 428.345 5.808 10 0 IKAEHN O=C(c1ccc(OC2CCN(Cc3cccc(-c4ccco4)c3)CC2)cc1)N1CCCC1 ZINC000012386177 526708134 /nfs/dbraw/zinc/70/81/34/526708134.db2.gz KGOJQYOCNVPCCR-UHFFFAOYSA-N 0 3 430.548 5.226 10 0 IKAEHN FC(F)(F)c1ccc2c(c1)nc([C@@H]1CCCO1)n2C1CCN(Cc2ccsc2)CC1 ZINC000012247698 527684209 /nfs/dbraw/zinc/68/42/09/527684209.db2.gz ZMUQEMQRXWAKAJ-FQEVSTJZSA-N 0 3 435.515 5.805 10 0 IKAEHN COc1cc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000043083382 556106600 /nfs/dbraw/zinc/10/66/00/556106600.db2.gz AWTQRVCUZUXRNS-QGZVFWFLSA-N 0 3 431.458 5.189 10 0 IKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccccc1F ZINC000013718832 556288373 /nfs/dbraw/zinc/28/83/73/556288373.db2.gz VYHWXNMXMXBOSP-UHFFFAOYSA-N 0 3 444.344 5.508 10 0 IKAEHN Cc1ccc(COc2ccc(Br)cc2CNCCc2ccc(Cl)cc2)cc1 ZINC000013721398 556290335 /nfs/dbraw/zinc/29/03/35/556290335.db2.gz KOZVDKRFVMQDFH-UHFFFAOYSA-N 0 3 444.800 6.322 10 0 IKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(C)cc1 ZINC000013723219 556291497 /nfs/dbraw/zinc/29/14/97/556291497.db2.gz PJRGLWOLQQQVJQ-UHFFFAOYSA-N 0 3 430.375 6.222 10 0 IKAEHN Clc1ccccc1COc1ccc(Br)cc1CNCCC1=CCCCC1 ZINC000013723597 556291930 /nfs/dbraw/zinc/29/19/30/556291930.db2.gz RJSAMUYGQMCNKC-UHFFFAOYSA-N 0 3 434.805 6.662 10 0 IKAEHN C[C@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013725685 556292483 /nfs/dbraw/zinc/29/24/83/556292483.db2.gz UABCMRFRKLOQEY-GOSISDBHSA-N 0 3 442.372 6.278 10 0 IKAEHN CCOc1cccc(CNCCc2ccc(OC)cc2)c1OCc1ccccc1Cl ZINC000013729789 556294730 /nfs/dbraw/zinc/29/47/30/556294730.db2.gz QQUJEHLXZVDTAD-UHFFFAOYSA-N 0 3 425.956 5.659 10 0 IKAEHN Cc1c(CNCc2ccc(F)cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315627 556330799 /nfs/dbraw/zinc/33/07/99/556330799.db2.gz MKVRHOXQPRCPKI-UHFFFAOYSA-N 0 3 427.350 6.734 10 0 IKAEHN CCCCCC[C@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccc(Cl)c(Cl)c1 ZINC000013467554 556507082 /nfs/dbraw/zinc/50/70/82/556507082.db2.gz QNXQIEXQGLIJBX-HBMCJLEFSA-N 0 3 447.362 5.642 10 0 IKAEHN COc1cc2cc(CNCc3cc4ccccc4s3)c(-c3cccs3)nc2cc1OC ZINC000064152481 556823154 /nfs/dbraw/zinc/82/31/54/556823154.db2.gz CFKDTLBHHOYTQL-UHFFFAOYSA-N 0 3 446.597 6.485 10 0 IKAEHN Fc1ccc(-c2n[nH]cc2CN2CCC[C@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)cc1 ZINC000023130340 557018252 /nfs/dbraw/zinc/01/82/52/557018252.db2.gz FVVCAPIEMMLHDM-INIZCTEOSA-N 0 3 437.469 5.264 10 0 IKAEHN COc1c(Br)cc(Br)cc1CN[C@H](C)CCc1ccccc1 ZINC000013726225 557388113 /nfs/dbraw/zinc/38/81/13/557388113.db2.gz XHTXGZPCGPPLMX-CYBMUJFWSA-N 0 3 427.180 5.331 10 0 IKAEHN CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(C(C)C)cc1 ZINC000001890143 562925212 /nfs/dbraw/zinc/92/52/12/562925212.db2.gz FVVPWVFWOOMXEZ-ZIADKAODSA-N 0 3 429.604 6.825 10 0 in-man IKAEHN O=C(OCCN1CCCCCC1)C1(Cc2ccc(F)cc2)c2ccccc2-c2ccccc21 ZINC000013864177 563013515 /nfs/dbraw/zinc/01/35/15/563013515.db2.gz PEZDWMXLQVKMQB-UHFFFAOYSA-N 0 3 443.562 5.754 10 0 IKAEHN CN1CCCN(c2ccc(-c3cc(/C=C4/C(=O)Nc5ccc(Cl)cc54)co3)cc2)CC1 ZINC000209791486 569255848 /nfs/dbraw/zinc/25/58/48/569255848.db2.gz FAHZUOXCMHDDAD-LPYMAVHISA-N 0 3 433.939 5.235 10 0 IKAEHN CSc1cccc(Nc2cc(C(=O)NCCN3CCCCCC3)c3ccccc3n2)c1 ZINC000009680844 569560212 /nfs/dbraw/zinc/56/02/12/569560212.db2.gz KUFMNNNEWXGOPH-UHFFFAOYSA-N 0 3 434.609 5.306 10 0 IKAEHN