smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(Cc1cc3ccccc3o1)CC2 ZINC000012078914 204371002 /nfs/dbraw/zinc/37/10/02/204371002.db2.gz XWBZXBTXIXHOSE-GOSISDBHSA-N 0 3 396.437 4.952 10 0 GJAEHN CCCC(=O)N(c1ccc(OC)c(OC)c1)C1CCN(Cc2ccccc2)CC1 ZINC000037559435 205028826 /nfs/dbraw/zinc/02/88/26/205028826.db2.gz HCXZWSSDSFPMPX-UHFFFAOYSA-N 0 3 396.531 4.502 10 0 GJAEHN COc1cc(Cl)cc(CNC[C@H](O)c2ccccc2)c1OCc1ccccc1 ZINC000020476827 570261385 /nfs/dbraw/zinc/26/13/85/570261385.db2.gz IYIKODKGXFIZHU-NRFANRHFSA-N 0 3 397.902 4.751 10 0 GJAEHN CN(C)CCOc1cccc(/C(=C(\CCO)c2ccccc2)c2ccccc2)c1 ZINC000065743026 212076090 /nfs/dbraw/zinc/07/60/90/212076090.db2.gz AHOZEWCCWHNZBI-OCEACIFDSA-N 0 3 387.523 4.969 10 0 in-vitro GJAEHN Fc1ccccc1-n1ncc2c1CCC[C@H]2NCc1ccc(OC(F)F)cc1 ZINC000012386678 570625176 /nfs/dbraw/zinc/62/51/76/570625176.db2.gz OVFQBRSWCSIAQP-GOSISDBHSA-N 0 3 387.405 4.780 10 0 GJAEHN CCOCCCNCc1cccc(OCC)c1OCc1ccccc1Cl ZINC000013717507 210082578 /nfs/dbraw/zinc/08/25/78/210082578.db2.gz OUZZDISGWXHDIE-UHFFFAOYSA-N 0 3 377.912 4.834 10 0 GJAEHN CCOc1cccc(CN[C@H](CC)CO)c1OCc1ccc(Cl)cc1Cl ZINC000013717467 210082283 /nfs/dbraw/zinc/08/22/83/210082283.db2.gz HSJOPXWNLMHTAQ-QGZVFWFLSA-N 0 3 398.330 4.832 10 0 GJAEHN Brc1ccc2c(c1)NCCC1(CCN(Cc3ccccc3)CC1)O2 ZINC000096028989 211295157 /nfs/dbraw/zinc/29/51/57/211295157.db2.gz GAIPQNHZHUEHFR-UHFFFAOYSA-N 0 3 387.321 4.678 10 0 GJAEHN CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1[S@]2=O ZINC000005318446 560111000 /nfs/dbraw/zinc/11/10/00/560111000.db2.gz XLDFFVBQCMLXIE-DXPJPUQTSA-N 0 3 386.586 4.901 10 0 biogenic,in-vitro GJAEHN CCCOc1ccc(Br)cc1CNCCc1ccccc1OC ZINC000020929477 570288397 /nfs/dbraw/zinc/28/83/97/570288397.db2.gz VRBLHFJPXPSBCL-UHFFFAOYSA-N 0 3 378.310 4.579 10 0 GJAEHN CCOc1cccc(CNCCCCCO)c1OCc1ccccc1Cl ZINC000013727345 570782286 /nfs/dbraw/zinc/78/22/86/570782286.db2.gz HWMRLBSSFGWJMP-UHFFFAOYSA-N 0 3 377.912 4.570 10 0 GJAEHN Cc1csc([C@H](C)NC2CCN(c3cccc(-c4ccnc(C)n4)c3)CC2)n1 ZINC000023505896 210448228 /nfs/dbraw/zinc/44/82/28/210448228.db2.gz XSODBAWEXJVMOW-INIZCTEOSA-N 0 3 393.560 4.537 10 0 GJAEHN CCOc1cc(CNC[C@H](O)c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000020874376 210364866 /nfs/dbraw/zinc/36/48/66/210364866.db2.gz VUHSTZKTRUENOV-QHCPKHFHSA-N 0 3 391.511 4.796 10 0 GJAEHN CCN1CCC[C@@H]1CNCc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000035805186 570558317 /nfs/dbraw/zinc/55/83/17/570558317.db2.gz FQHPAPCYRHJZEA-CQSZACIVSA-N 0 3 397.744 4.936 10 0 GJAEHN CCOc1cccc(CNC[C@H](O)c2ccccc2)c1OCc1ccccc1F ZINC000013729995 210084111 /nfs/dbraw/zinc/08/41/11/210084111.db2.gz CAHPWHCQTVBUDC-QFIPXVFZSA-N 0 3 395.474 4.627 10 0 GJAEHN COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C/C=C\c2ccccc2)ccc1O ZINC000006380987 204176394 /nfs/dbraw/zinc/17/63/94/204176394.db2.gz XOZQFEQVRDICDF-ZCJOVJJBSA-N 0 3 393.527 4.782 10 0 GJAEHN Clc1ccc(OCc2ccccc2Cl)c(CNCCCn2ccnc2)c1 ZINC000010314050 570568578 /nfs/dbraw/zinc/56/85/78/570568578.db2.gz BIEZCLFMFODYRZ-UHFFFAOYSA-N 0 3 390.314 4.949 10 0 GJAEHN CCOCCCNCc1cccc(OCC)c1OCc1ccc(Cl)cc1 ZINC000013717505 570779611 /nfs/dbraw/zinc/77/96/11/570779611.db2.gz VTCFZDFHRHPOPP-UHFFFAOYSA-N 0 3 377.912 4.834 10 0 GJAEHN Fc1ccccc1-c1nccnc1[C@H]1CCCN(CCOc2ccccc2)C1 ZINC000072358885 205031406 /nfs/dbraw/zinc/03/14/06/205031406.db2.gz NHEVWMZFJZYXJH-SFHVURJKSA-N 0 3 377.463 4.541 10 0 GJAEHN COc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874964 570283156 /nfs/dbraw/zinc/28/31/56/570283156.db2.gz KAJZBEQUZMARNX-SFHVURJKSA-N 0 3 375.896 4.505 10 0 GJAEHN Cc1csc([C@@H](C)NC2CCN(c3cccc(-c4ccnc(C)n4)c3)CC2)n1 ZINC000023505893 570325053 /nfs/dbraw/zinc/32/50/53/570325053.db2.gz XSODBAWEXJVMOW-MRXNPFEDSA-N 0 3 393.560 4.537 10 0 GJAEHN CCOc1c(CNCCc2ccc(Cl)cc2)cc(Br)cc1OC ZINC000013721473 570780585 /nfs/dbraw/zinc/78/05/85/570780585.db2.gz QRWPAEMBMZVQQV-UHFFFAOYSA-N 0 3 398.728 4.842 10 0 GJAEHN COc1cccc(CNCCCOC(C)C)c1OCc1ccc(F)cc1Cl ZINC000013722063 210084115 /nfs/dbraw/zinc/08/41/15/210084115.db2.gz MXBWVCQWBFBFCA-UHFFFAOYSA-N 0 3 395.902 4.971 10 0 GJAEHN COc1cc(CNCC2=Cc3cc(Cl)cc(Cl)c3OC2)cc(OC)c1 ZINC000058227577 205169973 /nfs/dbraw/zinc/16/99/73/205169973.db2.gz HBGYBIAVRUAVDW-UHFFFAOYSA-N 0 3 380.271 4.576 10 0 GJAEHN CCOc1cc(CNC2CC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874776 570287859 /nfs/dbraw/zinc/28/78/59/570287859.db2.gz CZZCRSLXPUKHKH-UHFFFAOYSA-N 0 3 390.321 4.987 10 0 GJAEHN COc1ccccc1CCNCc1cccc(OC)c1OCc1ccc(C)cc1 ZINC000013719239 570779523 /nfs/dbraw/zinc/77/95/23/570779523.db2.gz UHXITBFZYJWAMD-UHFFFAOYSA-N 0 3 391.511 4.924 10 0 GJAEHN CCOc1c(Br)cc(Br)cc1CNC(C)(C)CC ZINC000013724942 570781280 /nfs/dbraw/zinc/78/12/80/570781280.db2.gz AUQOLUBNFOXASS-UHFFFAOYSA-N 0 3 379.136 4.889 10 0 GJAEHN Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1ccc(OC(F)F)cc1 ZINC000012386679 204403658 /nfs/dbraw/zinc/40/36/58/204403658.db2.gz OVFQBRSWCSIAQP-SFHVURJKSA-N 0 3 387.405 4.780 10 0 GJAEHN C[C@@H](NC[C@H](O)c1cccc(Br)c1)c1cccc(Br)c1 ZINC000028920298 206054328 /nfs/dbraw/zinc/05/43/28/206054328.db2.gz IUZJMEXBDDFNNZ-BZNIZROVSA-N 0 3 399.126 4.596 10 0 GJAEHN Clc1cc(Br)ccc1-c1ccc(CNCCCn2ccnc2)o1 ZINC000010314132 570568472 /nfs/dbraw/zinc/56/84/72/570568472.db2.gz YQKPXFAIHOXNLI-UHFFFAOYSA-N 0 3 394.700 4.739 10 0 GJAEHN CCOc1cccc(CNCCCn2ccnc2)c1OCc1ccccc1Cl ZINC000013717495 570779689 /nfs/dbraw/zinc/77/96/89/570779689.db2.gz MHKJHKNULPWWLK-UHFFFAOYSA-N 0 3 399.922 4.694 10 0 GJAEHN CCCCOCCCNCc1cc(Br)cc(OC)c1OCCC ZINC000020934421 210370827 /nfs/dbraw/zinc/37/08/27/210370827.db2.gz XJIUEBJOQCKSIT-UHFFFAOYSA-N 0 3 388.346 4.543 10 0 GJAEHN Cc1cc(-c2ccc(CNC[C@H](O)c3ccccc3)o2)ccc1Br ZINC000020875829 570283432 /nfs/dbraw/zinc/28/34/32/570283432.db2.gz UMGGPOMHEMVHGF-IBGZPJMESA-N 0 3 386.289 4.841 10 0 GJAEHN COc1ccccc1CCNCc1cccc(OC)c1OCc1ccc(F)cc1 ZINC000013718721 570779585 /nfs/dbraw/zinc/77/95/85/570779585.db2.gz ZOGZOUDXQIXGLW-UHFFFAOYSA-N 0 3 395.474 4.754 10 0 GJAEHN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](N)CO ZINC000095871139 571094995 /nfs/dbraw/zinc/09/49/95/571094995.db2.gz CKNOUMOYIGNOBN-NZRYSPDRSA-N 0 3 377.569 4.995 10 0 GJAEHN COCCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013722322 210084932 /nfs/dbraw/zinc/08/49/32/210084932.db2.gz ZSGUXXQNIRTIJY-UHFFFAOYSA-N 0 3 398.728 4.808 10 0 GJAEHN CCOc1cccc(CNC[C@H]2CCCO2)c1OCc1ccccc1Cl ZINC000013717481 210083438 /nfs/dbraw/zinc/08/34/38/210083438.db2.gz LMTBJOGVNCOJJP-GOSISDBHSA-N 0 3 375.896 4.586 10 0 GJAEHN CN(Cc1cc(C[C@@H]2C[C@H](NCc3ccco3)C2(C)C)no1)c1ccccc1 ZINC000067890143 204260941 /nfs/dbraw/zinc/26/09/41/204260941.db2.gz VHRKDKOYIUUBTH-VGSWGCGISA-N 0 3 379.504 4.651 10 0 GJAEHN Cc1ccc(CN(Cc2ccccc2)C[C@@H](O)COCc2ccccc2)cc1 ZINC000036101735 204305922 /nfs/dbraw/zinc/30/59/22/204305922.db2.gz SFRZFLOHTGLUHH-RUZDIDTESA-N 0 3 375.512 4.575 10 0 GJAEHN CCN1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccccc1F ZINC000022936334 570338832 /nfs/dbraw/zinc/33/88/32/570338832.db2.gz JFTPLSZWQKVBOZ-IBGZPJMESA-N 0 3 376.903 4.632 10 0 GJAEHN COc1cccc(CNCCCCCO)c1OCc1ccc(Cl)cc1Cl ZINC000013726883 210084862 /nfs/dbraw/zinc/08/48/62/210084862.db2.gz FFNHXUJKEYRUCK-UHFFFAOYSA-N 0 3 398.330 4.833 10 0 GJAEHN O=C(Nc1ccnn1C1CCN(C/C=C/c2ccc(F)cc2)CC1)C1CCCC1 ZINC000012297494 204391317 /nfs/dbraw/zinc/39/13/17/204391317.db2.gz LGBDOJUQMPUVOS-ONEGZZNKSA-N 0 3 396.510 4.501 10 0 GJAEHN Clc1ccc(COc2ccc(Cl)cc2CNCCCn2ccnc2)cc1 ZINC000010314049 570568491 /nfs/dbraw/zinc/56/84/91/570568491.db2.gz SRWPNMUMQSWIAF-UHFFFAOYSA-N 0 3 390.314 4.949 10 0 GJAEHN CCOc1c(CN[C@H](C)CCc2ccccc2)cc(Br)cc1OC ZINC000013726683 570781684 /nfs/dbraw/zinc/78/16/84/570781684.db2.gz GLTVCBYLJHOIOO-OAHLLOKOSA-N 0 3 392.337 4.967 10 0 GJAEHN CCOc1cccc(CN[C@@H](CC)CO)c1OCc1ccc(Cl)cc1Cl ZINC000013717466 210083255 /nfs/dbraw/zinc/08/32/55/210083255.db2.gz HSJOPXWNLMHTAQ-KRWDZBQOSA-N 0 3 398.330 4.832 10 0 GJAEHN CCOCCCNCc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000020874579 204742851 /nfs/dbraw/zinc/74/28/51/204742851.db2.gz JMLKGXBDPMJDLC-UHFFFAOYSA-N 0 3 392.337 4.853 10 0 GJAEHN Cc1ccc(COc2ccc(Br)cc2CNC[C@H]2CCCO2)cc1 ZINC000020874572 570283087 /nfs/dbraw/zinc/28/30/87/570283087.db2.gz NVNKAUKCDMPYOK-LJQANCHMSA-N 0 3 390.321 4.605 10 0 GJAEHN CC[C@H](C)NCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000010474905 570456767 /nfs/dbraw/zinc/45/67/67/570456767.db2.gz VLGBLIVNETWRKJ-AWEZNQCLSA-N 0 3 378.310 4.925 10 0 GJAEHN Clc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1 ZINC000010474974 570571226 /nfs/dbraw/zinc/57/12/26/570571226.db2.gz UYDKVLLDCIGKSO-UHFFFAOYSA-N 0 3 381.859 4.938 10 0 GJAEHN CC(C)Oc1c(Br)cc(Br)cc1CNC(C)(C)C ZINC000040729928 211181058 /nfs/dbraw/zinc/18/10/58/211181058.db2.gz ITECTMJGGGUXAL-UHFFFAOYSA-N 0 3 379.136 4.887 10 0 GJAEHN CCCOc1c(Br)cc(CNCc2cccs2)cc1OCC ZINC000020932360 210370818 /nfs/dbraw/zinc/37/08/18/210370818.db2.gz ODPUSSBUHJRGQQ-UHFFFAOYSA-N 0 3 384.339 4.988 10 0 GJAEHN CCOc1cc(CNC[C@@H](O)c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000020874374 210365347 /nfs/dbraw/zinc/36/53/47/210365347.db2.gz VUHSTZKTRUENOV-HSZRJFAPSA-N 0 3 391.511 4.796 10 0 GJAEHN CCOCCCNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000020876205 210364957 /nfs/dbraw/zinc/36/49/57/210364957.db2.gz SDYRDYYYUIUXFI-UHFFFAOYSA-N 0 3 381.875 4.583 10 0 GJAEHN Cc1cc(-c2ccc(CNC[C@@H](O)c3ccccc3)o2)ccc1Br ZINC000020875827 210364372 /nfs/dbraw/zinc/36/43/72/210364372.db2.gz UMGGPOMHEMVHGF-LJQANCHMSA-N 0 3 386.289 4.841 10 0 GJAEHN Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4ncc[nH]4)C=C3C)nc21 ZINC000077262185 560046738 /nfs/dbraw/zinc/04/67/38/560046738.db2.gz MFJAWMVPCDRLDO-UFYCRDLUSA-N 0 3 391.563 4.781 10 0 biogenic GJAEHN Cc1cccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4ncc[nH]4)C=C3C)[nH]c21 ZINC000077262185 560046739 /nfs/dbraw/zinc/04/67/39/560046739.db2.gz MFJAWMVPCDRLDO-UFYCRDLUSA-N 0 3 391.563 4.781 10 0 biogenic GJAEHN CCCOc1c(CNCCc2ccccc2)cc(Br)cc1OC ZINC000020934132 570285257 /nfs/dbraw/zinc/28/52/57/570285257.db2.gz YOWPAYUMPVDMCK-UHFFFAOYSA-N 0 3 378.310 4.579 10 0 GJAEHN COc1cc(Br)cc(CN[C@H](C)CCc2ccccc2)c1OC ZINC000020934017 570285352 /nfs/dbraw/zinc/28/53/52/570285352.db2.gz FPNADRMVUFNGDW-CQSZACIVSA-N 0 3 378.310 4.577 10 0 GJAEHN CSc1ccc2c(c1)N(CC[C@@H]1CCCCN1C)c1ccccc1[S@]2=O ZINC000005318461 570433996 /nfs/dbraw/zinc/43/39/96/570433996.db2.gz XLDFFVBQCMLXIE-QMTYFTJSSA-N 0 3 386.586 4.901 10 0 in-vitro GJAEHN COc1cc(Cl)cc(CNCCCOC(C)C)c1OCc1ccccc1 ZINC000013722108 570780576 /nfs/dbraw/zinc/78/05/76/570780576.db2.gz OOGSSJPFBJFWOX-UHFFFAOYSA-N 0 3 377.912 4.832 10 0 GJAEHN COC(=O)[C@H](Sc1cc(Br)ccc1CN(C)C)c1ccccc1 ZINC000498049311 570909233 /nfs/dbraw/zinc/90/92/33/570909233.db2.gz JGZXGOZQWCUUJI-QGZVFWFLSA-N 0 3 394.334 4.517 10 0 GJAEHN COC(=O)[C@@H](Sc1cc(Br)ccc1CN(C)C)c1ccccc1 ZINC000498049310 570909297 /nfs/dbraw/zinc/90/92/97/570909297.db2.gz JGZXGOZQWCUUJI-KRWDZBQOSA-N 0 3 394.334 4.517 10 0 GJAEHN O=c1[nH]c2ccccc2cc1-c1cc2cc(OCCN3CCCCC3)ccc2[nH]1 ZINC000013588771 210070810 /nfs/dbraw/zinc/07/08/10/210070810.db2.gz IFNGRZXJQFDVBD-UHFFFAOYSA-N 0 3 387.483 4.541 10 0 GJAEHN N[C@@H](c1ccc(F)cc1F)c1cc(Br)ccc1Br ZINC000021793976 204765438 /nfs/dbraw/zinc/76/54/38/204765438.db2.gz GEDKXOIIEOINQN-ZDUSSCGKSA-N 0 3 377.026 4.538 10 0 GJAEHN CCCCNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000010473991 205861534 /nfs/dbraw/zinc/86/15/34/205861534.db2.gz IOJIHHDAIWMMEI-UHFFFAOYSA-N 0 3 378.310 4.926 10 0 GJAEHN c1ccc(-c2ccc(-c3cncc(CN4CCC5(CC4)OCCO5)c3)cc2)cc1 ZINC000037554182 210742489 /nfs/dbraw/zinc/74/24/89/210742489.db2.gz SMKUVSKCDPQIJX-UHFFFAOYSA-N 0 3 386.495 4.755 10 0 GJAEHN Cc1cc(Br)ccc1-c1ccc(CNC[C@@H](O)c2ccccc2)o1 ZINC000020875955 570283319 /nfs/dbraw/zinc/28/33/19/570283319.db2.gz YPKINUGAZAAPLW-LJQANCHMSA-N 0 3 386.289 4.841 10 0 GJAEHN CCN1CCC[C@H]1CNCc1ccc(-c2ccc(Br)cc2C)o1 ZINC000035805200 570558390 /nfs/dbraw/zinc/55/83/90/570558390.db2.gz IVZMSNINTOSBDG-INIZCTEOSA-N 0 3 377.326 4.591 10 0 GJAEHN CCOc1cccc(CNCCCn2ccnc2)c1OCc1ccc(Cl)cc1 ZINC000013717493 570779699 /nfs/dbraw/zinc/77/96/99/570779699.db2.gz WPURKYGUEHULFN-UHFFFAOYSA-N 0 3 399.922 4.694 10 0 GJAEHN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(F)cc1 ZINC000083260331 211163913 /nfs/dbraw/zinc/16/39/13/211163913.db2.gz RZVKAWNUVBFUSF-IQQJEHGZSA-N 0 3 375.528 4.865 10 0 GJAEHN Cc1ccc(CNC(=O)C2CCN(Cc3c[nH]c4ccc(Cl)cc34)CC2)cc1 ZINC000085813050 570250348 /nfs/dbraw/zinc/25/03/48/570250348.db2.gz XXHHGJSWOJSUNV-UHFFFAOYSA-N 0 3 395.934 4.658 10 0 GJAEHN CCCOc1c(CNCCc2ccc(F)cc2)cc(Br)cc1OC ZINC000020934264 570285299 /nfs/dbraw/zinc/28/52/99/570285299.db2.gz GHLRKQFGBRCPQR-UHFFFAOYSA-N 0 3 396.300 4.718 10 0 GJAEHN CCOc1c(Br)cc(Br)cc1CNCCC(C)C ZINC000013724372 570781465 /nfs/dbraw/zinc/78/14/65/570781465.db2.gz OAXOQGNQOZUVLN-UHFFFAOYSA-N 0 3 379.136 4.746 10 0 GJAEHN CCOc1cccc(CNC[C@H]2CCCO2)c1OCc1ccc(Cl)cc1 ZINC000013717477 210082688 /nfs/dbraw/zinc/08/26/88/210082688.db2.gz ANUKBRGRUBADQT-LJQANCHMSA-N 0 3 375.896 4.586 10 0 GJAEHN CCOc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccccc1)CC2 ZINC000090473144 209237500 /nfs/dbraw/zinc/23/75/00/209237500.db2.gz DWCREXGRNZDQEA-UHFFFAOYSA-N 0 3 392.543 4.604 10 0 GJAEHN CCCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccc(OC)cc2)CC1 ZINC000037560840 205029559 /nfs/dbraw/zinc/02/95/59/205029559.db2.gz KUCSPXVJJQMPCX-UHFFFAOYSA-N 0 3 380.532 4.801 10 0 GJAEHN CC[C@@H](CO)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876437 570283472 /nfs/dbraw/zinc/28/34/72/570283472.db2.gz TXJWJGCBBZJMJP-INIZCTEOSA-N 0 3 398.728 4.542 10 0 GJAEHN CC[C@H](CO)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876439 570283477 /nfs/dbraw/zinc/28/34/77/570283477.db2.gz TXJWJGCBBZJMJP-MRXNPFEDSA-N 0 3 398.728 4.542 10 0 GJAEHN COc1ccccc1CCNCc1cccc(OC)c1OCc1ccccc1F ZINC000013718716 570779441 /nfs/dbraw/zinc/77/94/41/570779441.db2.gz GDADOGUGVAXZFL-UHFFFAOYSA-N 0 3 395.474 4.754 10 0 GJAEHN COCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013722313 570780440 /nfs/dbraw/zinc/78/04/40/570780440.db2.gz SVLMDYYLMLFXKF-UHFFFAOYSA-N 0 3 398.728 4.808 10 0 GJAEHN COc1cc(Cl)cc(CNC[C@@H](O)c2ccccc2)c1OCc1ccccc1 ZINC000020476825 207196200 /nfs/dbraw/zinc/19/62/00/207196200.db2.gz IYIKODKGXFIZHU-OAQYLSRUSA-N 0 3 397.902 4.751 10 0 GJAEHN CCOc1cccc(CNC[C@@H](O)c2ccccc2)c1OCc1ccccc1F ZINC000013729992 221286000 /nfs/dbraw/zinc/28/60/00/221286000.db2.gz CAHPWHCQTVBUDC-JOCHJYFZSA-N 0 3 395.474 4.627 10 0 GJAEHN CCN1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000022936329 570338862 /nfs/dbraw/zinc/33/88/62/570338862.db2.gz JFJKFYMDNRSQCS-FQEVSTJZSA-N 0 3 376.903 4.632 10 0 GJAEHN CCN1CCC[C@H]1CNCc1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000035805193 570558365 /nfs/dbraw/zinc/55/83/65/570558365.db2.gz LRKRKEDRNSNJOA-INIZCTEOSA-N 0 3 377.326 4.591 10 0 GJAEHN COc1cccc(CNCCCOC(C)C)c1OCc1ccc(Cl)cc1 ZINC000013721612 570780530 /nfs/dbraw/zinc/78/05/30/570780530.db2.gz VCBNUCOWCNXODX-UHFFFAOYSA-N 0 3 377.912 4.832 10 0 GJAEHN CC(C)OCCCNCc1cc(Br)ccc1OCc1ccccc1 ZINC000013721687 570780552 /nfs/dbraw/zinc/78/05/52/570780552.db2.gz JUNUTAQNWGVHLQ-UHFFFAOYSA-N 0 3 392.337 4.933 10 0 GJAEHN CCCOc1c(CNCCc2ccccc2F)cc(Br)cc1OC ZINC000020934258 207220927 /nfs/dbraw/zinc/22/09/27/207220927.db2.gz OYVMOZCIYUMQID-UHFFFAOYSA-N 0 3 396.300 4.718 10 0 GJAEHN c1ccc(C(CN2CCN(NCC3CCCCC3)CC2)c2ccccc2)cc1 ZINC000098180660 208369440 /nfs/dbraw/zinc/36/94/40/208369440.db2.gz VTDQJHLRYQQUFX-UHFFFAOYSA-N 0 3 377.576 4.521 10 0 GJAEHN Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)o1 ZINC000006846654 220970778 /nfs/dbraw/zinc/97/07/78/220970778.db2.gz VGXFYEBTHVDARP-KRWDZBQOSA-N 0 3 392.436 4.518 10 0 GJAEHN Cc1ncc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)s1 ZINC000014975989 221323120 /nfs/dbraw/zinc/32/31/20/221323120.db2.gz HOOLQTPUDOSOMB-QGZVFWFLSA-N 0 3 381.501 4.562 10 0 GJAEHN CCCOc1c(Br)cc(Br)cc1CNC(C)(C)C ZINC000020929566 570288290 /nfs/dbraw/zinc/28/82/90/570288290.db2.gz WAGHGSWSRBVKOG-UHFFFAOYSA-N 0 3 379.136 4.889 10 0 GJAEHN CCN1CCC(N(Cc2ccc(F)cc2)C(=O)Nc2cc(F)ccc2F)CC1 ZINC000006877679 570668791 /nfs/dbraw/zinc/66/87/91/570668791.db2.gz YNIKXMGKOVFNFD-UHFFFAOYSA-N 0 3 391.437 4.622 10 0 GJAEHN CCOc1cccc(CNCCOC)c1OCc1ccc(Cl)cc1Cl ZINC000013730120 208786196 /nfs/dbraw/zinc/78/61/96/208786196.db2.gz BEQLUPAOYOXFEI-UHFFFAOYSA-N 0 3 384.303 4.707 10 0 GJAEHN CCN(Cc1ccncc1)[C@H]1CCCN(Cc2c(OC)ccc3ccccc32)C1 ZINC000020601085 570269978 /nfs/dbraw/zinc/26/99/78/570269978.db2.gz FXHXNJTXTZZEPO-QFIPXVFZSA-N 0 3 389.543 4.730 10 0 GJAEHN COc1cccc(CNCCCOC(C)C)c1OCc1ccccc1Cl ZINC000013721615 570780510 /nfs/dbraw/zinc/78/05/10/570780510.db2.gz TWGQBFLTODIBQI-UHFFFAOYSA-N 0 3 377.912 4.832 10 0 GJAEHN O=C(CC[C@@H]1CCCN(Cc2cccc(Cl)c2)C1)NCc1ccccc1F ZINC000013596459 221277140 /nfs/dbraw/zinc/27/71/40/221277140.db2.gz GEIYGRSCSOPTQI-KRWDZBQOSA-N 0 3 388.914 4.788 10 0 GJAEHN Cc1cc2c(nc(-c3cccnc3)nc2N2CCN(C3CCCCC3)CC2)s1 ZINC000072260908 136167744 /nfs/dbraw/zinc/16/77/44/136167744.db2.gz UYMAKDFQQMRVSB-UHFFFAOYSA-N 0 3 393.560 4.516 10 0 GJAEHN CN(C)CCOc1ccc(/C(=C(/CCO)c2ccccc2)c2ccccc2)cc1 ZINC000002528512 560187501 /nfs/dbraw/zinc/18/75/01/560187501.db2.gz XIWBHBPMBIXYBK-QPLCGJKRSA-N 0 3 387.523 4.969 10 0 in-vitro GJAEHN CCOc1cccc(CNCCCOC(C)C)c1OCc1ccccc1F ZINC000013722146 570780376 /nfs/dbraw/zinc/78/03/76/570780376.db2.gz XCYZCDNYCODSQX-UHFFFAOYSA-N 0 3 375.484 4.708 10 0 GJAEHN Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NCc2cc3ccccc3[nH]2)c1 ZINC000015072530 207044429 /nfs/dbraw/zinc/04/44/29/207044429.db2.gz OEGRYFXUCRBFRI-OAQYLSRUSA-N 0 3 378.426 4.799 10 0 GJAEHN COc1cc(Br)cc(CNC(C)(C)C)c1OCc1ccccc1 ZINC000010436525 221103090 /nfs/dbraw/zinc/10/30/90/221103090.db2.gz RTDQFYHIJLTJOF-UHFFFAOYSA-N 0 3 378.310 4.925 10 0 GJAEHN Fc1ccccc1-c1nccnc1[C@@H]1CCCN(CCOc2ccccc2)C1 ZINC000072358886 222239043 /nfs/dbraw/zinc/23/90/43/222239043.db2.gz NHEVWMZFJZYXJH-GOSISDBHSA-N 0 3 377.463 4.541 10 0 GJAEHN COc1ccc(CCNCc2cccc(OC)c2OCc2ccc(C)cc2)cc1 ZINC000020873980 570283018 /nfs/dbraw/zinc/28/30/18/570283018.db2.gz WIQHUMSLRNPDQD-UHFFFAOYSA-N 0 3 391.511 4.924 10 0 GJAEHN CCN1CCC[C@@H]1CNCc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000022936327 570338739 /nfs/dbraw/zinc/33/87/39/570338739.db2.gz JFJKFYMDNRSQCS-HXUWFJFHSA-N 0 3 376.903 4.632 10 0 GJAEHN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(F)cc1 ZINC000022009000 570961645 /nfs/dbraw/zinc/96/16/45/570961645.db2.gz RZVKAWNUVBFUSF-CLMCDVRKSA-N 0 3 375.528 4.865 10 0 GJAEHN CC[C@@H](C)NCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000010474904 212148204 /nfs/dbraw/zinc/14/82/04/212148204.db2.gz VLGBLIVNETWRKJ-CQSZACIVSA-N 0 3 378.310 4.925 10 0 GJAEHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2C)C1 ZINC000011821495 221129945 /nfs/dbraw/zinc/12/99/45/221129945.db2.gz NGHNQPQGAFGYGZ-SFHVURJKSA-N 0 3 386.927 4.562 10 0 GJAEHN O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(Cc1cc3ccccc3o1)CC2 ZINC000012078913 221148499 /nfs/dbraw/zinc/14/84/99/221148499.db2.gz XWBZXBTXIXHOSE-SFHVURJKSA-N 0 3 396.437 4.952 10 0 GJAEHN Cc1ccc(COc2ccc(Br)cc2CNC[C@@H]2CCCO2)cc1 ZINC000020874570 570283136 /nfs/dbraw/zinc/28/31/36/570283136.db2.gz NVNKAUKCDMPYOK-IBGZPJMESA-N 0 3 390.321 4.605 10 0 GJAEHN Cc1ccc(-n2cc(CNCc3ccncc3C)c(-c3ccc(F)cc3)n2)cc1 ZINC000015067186 207042868 /nfs/dbraw/zinc/04/28/68/207042868.db2.gz IFJZOUSGGIIXDF-UHFFFAOYSA-N 0 3 386.474 4.980 10 0 GJAEHN Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NCc2cc3ccccc3[nH]2)c1 ZINC000015072528 221330877 /nfs/dbraw/zinc/33/08/77/221330877.db2.gz OEGRYFXUCRBFRI-NRFANRHFSA-N 0 3 378.426 4.799 10 0 GJAEHN CCCCOCCCNCc1cccc(OC)c1OCc1ccc(F)cc1 ZINC000013719609 570780114 /nfs/dbraw/zinc/78/01/14/570780114.db2.gz HDBNJEIDFFHVJC-UHFFFAOYSA-N 0 3 375.484 4.710 10 0 GJAEHN CCN1CCC[C@@H]1CNCc1ccc(-c2ccc(Br)cc2C)o1 ZINC000035805197 570558155 /nfs/dbraw/zinc/55/81/55/570558155.db2.gz IVZMSNINTOSBDG-MRXNPFEDSA-N 0 3 377.326 4.591 10 0 GJAEHN COc1ccccc1-c1cc2c(c(OC)c1)OCCN(C[C@@H]1CC=CCC1)C2 ZINC000020293883 207186277 /nfs/dbraw/zinc/18/62/77/207186277.db2.gz VQVUEBNQTMLSJK-GOSISDBHSA-N 0 3 379.500 4.922 10 0 GJAEHN CCOc1cccc(CNC[C@@H]2CCCO2)c1OCc1ccccc1Cl ZINC000013717479 221284256 /nfs/dbraw/zinc/28/42/56/221284256.db2.gz LMTBJOGVNCOJJP-SFHVURJKSA-N 0 3 375.896 4.586 10 0 GJAEHN COc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874967 207218387 /nfs/dbraw/zinc/21/83/87/207218387.db2.gz KAJZBEQUZMARNX-GOSISDBHSA-N 0 3 375.896 4.505 10 0 GJAEHN CCc1cc2c(ncnc2NCC2CCN(Cc3ccc(F)cc3)CC2)s1 ZINC000021716295 207234937 /nfs/dbraw/zinc/23/49/37/207234937.db2.gz VFDPHQYGOSRWQJ-UHFFFAOYSA-N 0 3 384.524 4.717 10 0 GJAEHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)Nc2cccc(Cl)c2C)C1 ZINC000011821494 221129744 /nfs/dbraw/zinc/12/97/44/221129744.db2.gz NGHNQPQGAFGYGZ-GOSISDBHSA-N 0 3 386.927 4.562 10 0 GJAEHN O=C(CC[C@H]1CCCN(Cc2cccc(Cl)c2)C1)NCc1ccccc1F ZINC000013596461 221276565 /nfs/dbraw/zinc/27/65/65/221276565.db2.gz GEIYGRSCSOPTQI-QGZVFWFLSA-N 0 3 388.914 4.788 10 0 GJAEHN COc1ccc(CCNCc2ccccc2OCc2ccc(C)cc2)cc1OC ZINC000020873611 570282976 /nfs/dbraw/zinc/28/29/76/570282976.db2.gz GSNRQVHHTUBIPR-UHFFFAOYSA-N 0 3 391.511 4.924 10 0 GJAEHN CCOc1cc(CNC[C@@H]2CCCO2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874836 570283064 /nfs/dbraw/zinc/28/30/64/570283064.db2.gz OYMWJSVCYXGCQZ-IBGZPJMESA-N 0 3 389.923 4.895 10 0 GJAEHN Cc1cc(Br)ccc1-c1ccc(CNC[C@H](O)c2ccccc2)o1 ZINC000020875957 570283348 /nfs/dbraw/zinc/28/33/48/570283348.db2.gz YPKINUGAZAAPLW-IBGZPJMESA-N 0 3 386.289 4.841 10 0 GJAEHN Cc1nc2ccccc2nc1CN1CCC[C@](CO)(CCCc2ccccc2)C1 ZINC000011842279 221132324 /nfs/dbraw/zinc/13/23/24/221132324.db2.gz XCRFECSLSWZYCQ-RUZDIDTESA-N 0 3 389.543 4.536 10 0 GJAEHN CCOc1c(CN[C@@H](C)CCc2ccccc2)cc(Br)cc1OC ZINC000013726680 221285127 /nfs/dbraw/zinc/28/51/27/221285127.db2.gz GLTVCBYLJHOIOO-HNNXBMFYSA-N 0 3 392.337 4.967 10 0 GJAEHN Cc1ccc(COc2ccc(Br)cc2CNCCCCCO)cc1 ZINC000013727246 221285222 /nfs/dbraw/zinc/28/52/22/221285222.db2.gz RTHGJIKOIBEZIW-UHFFFAOYSA-N 0 3 392.337 4.589 10 0 GJAEHN CCCOc1ccc(Br)cc1CNCCc1ccc(OC)cc1 ZINC000020929331 570288224 /nfs/dbraw/zinc/28/82/24/570288224.db2.gz MILQITDIVVIWRU-UHFFFAOYSA-N 0 3 378.310 4.579 10 0 GJAEHN CCN1CCC[C@H]1CNCc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000035805188 570558190 /nfs/dbraw/zinc/55/81/90/570558190.db2.gz FQHPAPCYRHJZEA-AWEZNQCLSA-N 0 3 397.744 4.936 10 0 GJAEHN CCN1CCC[C@@H]1CNCc1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000035805190 570558472 /nfs/dbraw/zinc/55/84/72/570558472.db2.gz LRKRKEDRNSNJOA-MRXNPFEDSA-N 0 3 377.326 4.591 10 0 GJAEHN Cc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)s1 ZINC000055199204 570686900 /nfs/dbraw/zinc/68/69/00/570686900.db2.gz DWKRUHRFAZYQDQ-UHFFFAOYSA-N 0 3 398.572 4.726 10 0 GJAEHN CC(C)CNCc1cc(Br)cc(Br)c1OC(C)C ZINC000040721112 570991105 /nfs/dbraw/zinc/99/11/05/570991105.db2.gz HPCFTQGNISWNPT-UHFFFAOYSA-N 0 3 379.136 4.744 10 0 GJAEHN Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCCCC3)s2)cc1 ZINC000003818920 206493668 /nfs/dbraw/zinc/49/36/68/206493668.db2.gz MNODIKQCUVLSDW-UHFFFAOYSA-N 0 3 392.528 4.631 10 0 GJAEHN CCOc1cccc(CNCCN(C)C)c1OCc1ccc(Cl)cc1Cl ZINC000022937131 207265781 /nfs/dbraw/zinc/26/57/81/207265781.db2.gz IRKPPSODMGPQRS-UHFFFAOYSA-N 0 3 397.346 4.622 10 0 GJAEHN CCOc1cccc(CNC[C@@H]2CCCO2)c1OCc1ccc(Cl)cc1 ZINC000013717475 221284133 /nfs/dbraw/zinc/28/41/33/221284133.db2.gz ANUKBRGRUBADQT-IBGZPJMESA-N 0 3 375.896 4.586 10 0 GJAEHN COc1ccccc1CCNCc1cccc(OC)c1OCc1ccccc1 ZINC000013718653 221284637 /nfs/dbraw/zinc/28/46/37/221284637.db2.gz WUZWEFHPBMKKNS-UHFFFAOYSA-N 0 3 377.484 4.615 10 0 GJAEHN CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000309680855 526494231 /nfs/dbraw/zinc/49/42/31/526494231.db2.gz YVSJDIDTUPXEER-PMACEKPBSA-N 0 3 386.923 4.833 10 0 GJAEHN Cc1ncc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)s1 ZINC000014975992 207036848 /nfs/dbraw/zinc/03/68/48/207036848.db2.gz HOOLQTPUDOSOMB-KRWDZBQOSA-N 0 3 381.501 4.562 10 0 GJAEHN CCN(Cc1ccncc1)[C@@H]1CCCN(Cc2c(OC)ccc3ccccc32)C1 ZINC000020601084 207205741 /nfs/dbraw/zinc/20/57/41/207205741.db2.gz FXHXNJTXTZZEPO-JOCHJYFZSA-N 0 3 389.543 4.730 10 0 GJAEHN CCN(Cc1ccncc1)[C@H]1CCCN(Cc2ccc3cc(Cl)ccc3n2)C1 ZINC000022914423 207264011 /nfs/dbraw/zinc/26/40/11/207264011.db2.gz OVFRKYVSRAAKIF-QFIPXVFZSA-N 0 3 394.950 4.770 10 0 GJAEHN O=C(c1ccco1)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1 ZINC000252492234 209034970 /nfs/dbraw/zinc/03/49/70/209034970.db2.gz MGEQOAJOFFXWTR-UHFFFAOYSA-N 0 3 392.474 4.773 10 0 GJAEHN COc1cc(Br)cc(CN[C@@H](C)CCc2ccccc2)c1OC ZINC000020934011 207220955 /nfs/dbraw/zinc/22/09/55/207220955.db2.gz FPNADRMVUFNGDW-AWEZNQCLSA-N 0 3 378.310 4.577 10 0 GJAEHN CCCCOCCCNCc1cccc(OC)c1OCc1ccccc1F ZINC000013719605 221283973 /nfs/dbraw/zinc/28/39/73/221283973.db2.gz PDJFYPZSAWCKHS-UHFFFAOYSA-N 0 3 375.484 4.710 10 0 GJAEHN CCOc1cc(CNC[C@H]2CCCO2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874839 570283022 /nfs/dbraw/zinc/28/30/22/570283022.db2.gz OYMWJSVCYXGCQZ-LJQANCHMSA-N 0 3 389.923 4.895 10 0 GJAEHN CCN1CCC[C@H]1CNCc1cc(Cl)cc(OC)c1OCc1ccccc1 ZINC000022936911 570338575 /nfs/dbraw/zinc/33/85/75/570338575.db2.gz AAAHRWWYPKWRDY-FQEVSTJZSA-N 0 3 388.939 4.502 10 0 GJAEHN COc1cc(Br)cc(CNCC(C)C)c1OCc1ccccc1 ZINC000010474870 570791038 /nfs/dbraw/zinc/79/10/38/570791038.db2.gz HNYSZTQPNHZBMV-UHFFFAOYSA-N 0 3 378.310 4.782 10 0 GJAEHN CC(C)(CO)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876421 207217682 /nfs/dbraw/zinc/21/76/82/207217682.db2.gz XCOFGXGXWGWQBY-UHFFFAOYSA-N 0 3 398.728 4.542 10 0 GJAEHN CCOc1cccc(CNCCCCCO)c1OCc1ccc(Cl)cc1 ZINC000013727354 221285508 /nfs/dbraw/zinc/28/55/08/221285508.db2.gz LRIPRDQJKJSFCG-UHFFFAOYSA-N 0 3 377.912 4.570 10 0 GJAEHN Cc1ccc(C)c(CN2CCC3(CCC(=O)N3OCc3ccccc3F)CC2)c1 ZINC000072128044 222209702 /nfs/dbraw/zinc/20/97/02/222209702.db2.gz GAHSYXCNGPQEKI-UHFFFAOYSA-N 0 3 396.506 4.531 10 0 GJAEHN CCC1=Nc2cc(C(=O)NCCN3CCCC3)ccc2Sc2ccccc21 ZINC000004929490 570371605 /nfs/dbraw/zinc/37/16/05/570371605.db2.gz QPMXHORWYURHBB-UHFFFAOYSA-N 0 3 379.529 4.508 10 0 GJAEHN CCN1CCC[C@@H]1CNCc1cc(Cl)cc(OC)c1OCc1ccccc1 ZINC000022936908 207265067 /nfs/dbraw/zinc/26/50/67/207265067.db2.gz AAAHRWWYPKWRDY-HXUWFJFHSA-N 0 3 388.939 4.502 10 0 GJAEHN CCN1CCC[C@@H]1CNCc1cc(Cl)ccc1OCc1ccccc1F ZINC000022936332 570338700 /nfs/dbraw/zinc/33/87/00/570338700.db2.gz JFTPLSZWQKVBOZ-LJQANCHMSA-N 0 3 376.903 4.632 10 0 GJAEHN Cc1nc2ccccc2c2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc21 ZINC000004902353 570360576 /nfs/dbraw/zinc/36/05/76/570360576.db2.gz VKGRLGFTSUEGPM-UHFFFAOYSA-N 0 3 399.494 4.684 10 0 GJAEHN