smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C)cc1[C@H](C)NC(=O)[C@@H]1CCCN1Cc1ccccc1 ZINC000108930926 206040988 /nfs/dbraw/zinc/04/09/88/206040988.db2.gz JNFCBXNJPIKFOZ-PXNSSMCTSA-N 0 1 352.478 3.845 10 0 FHAEMN CC(C)(C)OC(=O)N[C@@H]1CCN[C@H](c2ccc(F)cc2Br)C1 ZINC000675055150 571176587 /nfs/dbraw/zinc/17/65/87/571176587.db2.gz QKMCOBSEXQCKED-RISCZKNCSA-N 0 1 373.266 3.906 10 0 FHAEMN COc1ccccc1C[C@H](C)N[C@H](c1nc(C(C)C)no1)C1CCOCC1 ZINC000328644793 571325934 /nfs/dbraw/zinc/32/59/34/571325934.db2.gz ZIKMXROYNBHQRX-KXBFYZLASA-N 0 1 373.497 3.890 10 0 FHAEMN CC(C)C1=C[C@]([O-])(C(F)(F)F)N(c2nc(-c3ccccn3)cs2)[NH2+]1 ZINC000001415175 204006279 /nfs/dbraw/zinc/00/62/79/204006279.db2.gz RCYOLFYVSZJGNR-AWEZNQCLSA-N 0 1 356.373 3.678 10 0 FHAEMN CC(=O)OCc1c(C)cc(C)c(CN(C)Cc2[nH]nc3c2CCC3)c1C ZINC000055327867 205215446 /nfs/dbraw/zinc/21/54/46/205215446.db2.gz FRTSPYKIPRJAFU-UHFFFAOYSA-N 0 1 355.482 3.519 10 0 FHAEMN CCn1c(-c2cc(NC(=O)c3ccco3)[nH]n2)cc2c1cccc2OC ZINC000075558814 570617925 /nfs/dbraw/zinc/61/79/25/570617925.db2.gz MCVIKIVKWJBLSO-UHFFFAOYSA-N 0 1 350.378 3.905 10 0 FHAEMN COc1ccccc1-c1c(I)n[nH]c1C(C)(F)F ZINC000675076206 571272602 /nfs/dbraw/zinc/27/26/02/571272602.db2.gz KKOYTLLOOXSRTP-UHFFFAOYSA-N 0 1 364.133 3.802 10 0 FHAEMN O=C(N[C@@H]1CN2CCC1CC2)c1cc(Cl)cc2c1O[C@@H]1CCCC[C@H]21 ZINC000006091310 204236863 /nfs/dbraw/zinc/23/68/63/204236863.db2.gz LDYMIBZOCSHLBG-ZTFGCOKTSA-N 0 1 360.885 3.583 10 0 FHAEMN CCC[C@H]1C[N@H+](Cc2cccc(C(=O)[O-])c2)CCN1C(=O)OC(C)(C)C ZINC000039952688 205048084 /nfs/dbraw/zinc/04/80/84/205048084.db2.gz GPLKOWXJZQJBSF-KRWDZBQOSA-N 0 1 362.470 3.606 10 0 FHAEMN CCC[C@H]1C[N@@H+](Cc2cccc(C(=O)[O-])c2)CCN1C(=O)OC(C)(C)C ZINC000039952688 205048086 /nfs/dbraw/zinc/04/80/86/205048086.db2.gz GPLKOWXJZQJBSF-KRWDZBQOSA-N 0 1 362.470 3.606 10 0 FHAEMN CC[C@@H]1c2cc3nc(-c4ccc(NC(C)=O)cc4OC)[nH]c3cc2NC1=O ZINC000148135864 206141154 /nfs/dbraw/zinc/14/11/54/206141154.db2.gz HEIGEAJXEMYNCJ-GFCCVEGCSA-N 0 1 364.405 3.643 10 0 FHAEMN COc1ccc(-c2c(I)[nH]nc2C2CCC2)cc1 ZINC000675075574 571272582 /nfs/dbraw/zinc/27/25/82/571272582.db2.gz BEHVNLUGKJXTBF-UHFFFAOYSA-N 0 1 354.191 3.957 10 0 FHAEMN COc1ccccc1C[C@H](C)N[C@@H](c1nc(C(C)C)no1)C1CCOCC1 ZINC000328644792 571325893 /nfs/dbraw/zinc/32/58/93/571325893.db2.gz ZIKMXROYNBHQRX-HNAYVOBHSA-N 0 1 373.497 3.890 10 0 FHAEMN CN(C)c1ccc(N[C@H]2CCCN(Cc3cc(C(N)=O)cs3)CC2)cn1 ZINC000328656295 571326282 /nfs/dbraw/zinc/32/62/82/571326282.db2.gz ZFWIHPMSHCBZDX-HNNXBMFYSA-N 0 1 373.526 3.559 10 0 FHAEMN CN[C@@H](c1ccc(OC)c(F)c1)c1ccccc1I ZINC000035507698 204297269 /nfs/dbraw/zinc/29/72/69/204297269.db2.gz HLAXAETVKZBSGW-HNNXBMFYSA-N 0 1 371.193 3.748 10 0 FHAEMN CCC[C@H]1C[N@H+](Cc2ccc(C(=O)[O-])cc2)CCN1C(=O)OC(C)(C)C ZINC000039952687 205047080 /nfs/dbraw/zinc/04/70/80/205047080.db2.gz CVWREKRQNNYVDZ-KRWDZBQOSA-N 0 1 362.470 3.606 10 0 FHAEMN CCC[C@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2)CCN1C(=O)OC(C)(C)C ZINC000039952687 205047085 /nfs/dbraw/zinc/04/70/85/205047085.db2.gz CVWREKRQNNYVDZ-KRWDZBQOSA-N 0 1 362.470 3.606 10 0 FHAEMN Cc1cc2c(cc1CN[C@@H]1CCCc3nc(-c4cccnc4)ncc31)OCO2 ZINC000055071450 205207280 /nfs/dbraw/zinc/20/72/80/205207280.db2.gz RKJILRHIVWQGHK-GOSISDBHSA-N 0 1 374.444 3.743 10 0 FHAEMN CCCN(C/C=C/I)[C@H]1CCc2cccc(O)c2C1 ZINC000053084594 205190883 /nfs/dbraw/zinc/19/08/83/205190883.db2.gz QBXHUZJZYDSLRH-MDDUGHTDSA-N 0 1 371.262 3.910 10 0 in-vitro FHAEMN CC(C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccccc3F)c2)cc1 ZINC000014229517 206311564 /nfs/dbraw/zinc/31/15/64/206311564.db2.gz WSFOKYUGPJJRAW-UHFFFAOYSA-N 0 1 373.453 3.995 10 0 FHAEMN CN(Cc1nccs1)[C@H]1CC12CCN(Cc1ccc(F)cc1F)CC2 ZINC000275733758 523606242 /nfs/dbraw/zinc/60/62/42/523606242.db2.gz PFFRQIZSYVFTID-KRWDZBQOSA-N 0 1 363.477 3.908 10 0 FHAEMN Cc1ccc2c(O)c(C(=O)Nc3ccc(Br)c(C)c3)cnc2n1 ZINC000228997759 526224390 /nfs/dbraw/zinc/22/43/90/526224390.db2.gz RNZHVJRHDXIGAA-UHFFFAOYSA-N 0 1 372.222 3.555 10 0 FHAEMN Cc1ccc2c([n-]cc(C(=O)Nc3ccc(Br)c(C)c3)c2=O)[nH+]1 ZINC000228997759 526224392 /nfs/dbraw/zinc/22/43/92/526224392.db2.gz RNZHVJRHDXIGAA-UHFFFAOYSA-N 0 1 372.222 3.555 10 0 FHAEMN CCN(CC)[C@H](CNC(=O)N1CCC[C@H](C(F)(F)F)C1)c1ccco1 ZINC000065482783 568054376 /nfs/dbraw/zinc/05/43/76/568054376.db2.gz NHVGESBBWIHORU-UONOGXRCSA-N 0 1 361.408 3.646 10 0 FHAEMN CCc1cc(C(=O)N2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)n[nH]1 ZINC000583621536 570811013 /nfs/dbraw/zinc/81/10/13/570811013.db2.gz YPHVPORLASTUSQ-MRXNPFEDSA-N 0 1 369.400 3.529 10 0 FHAEMN Cc1ccccc1OC[C@@H](O)CN(Cc1cccn1C)Cc1ccccc1 ZINC000004760563 204161787 /nfs/dbraw/zinc/16/17/87/204161787.db2.gz ZANUMMTUIIFGSV-QFIPXVFZSA-N 0 1 364.489 3.776 10 0 FHAEMN CC[N@@H+](CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2)C(C)(C)C ZINC000020342158 204721761 /nfs/dbraw/zinc/72/17/61/204721761.db2.gz MFSWCHMGNHOEBS-NSHDSACASA-N 0 1 352.500 3.630 10 0 FHAEMN CSc1ccc(CN(CCO)Cc2cccn2-c2ccccn2)cc1 ZINC000055309802 205214239 /nfs/dbraw/zinc/21/42/39/205214239.db2.gz SMWVNTBLPNNBFL-UHFFFAOYSA-N 0 1 353.491 3.589 10 0 FHAEMN COc1ccc(C)c(NC(=O)c2cc(-c3ccc(OC)cc3OC)n[nH]2)c1 ZINC000057412904 205238222 /nfs/dbraw/zinc/23/82/22/205238222.db2.gz VJLDYTLSFAHWKX-UHFFFAOYSA-N 0 1 367.405 3.663 10 0 FHAEMN CC(C)c1nc(C2CCN(Cc3ccco3)CC2)n(-c2ccccn2)n1 ZINC000065490573 205353882 /nfs/dbraw/zinc/35/38/82/205353882.db2.gz PPYNJEWRLZEFAL-UHFFFAOYSA-N 0 1 351.454 3.758 10 0 FHAEMN CN(Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1)Cc1cccnc1 ZINC000019885475 523197191 /nfs/dbraw/zinc/19/71/91/523197191.db2.gz OTZLWLVRAWFEET-UHFFFAOYSA-N 0 1 374.366 3.895 10 0 FHAEMN Cc1csc(CN(C)[C@@H]2CCC(=O)N(Cc3ccccc3C)CC2)n1 ZINC000020254562 526341461 /nfs/dbraw/zinc/34/14/61/526341461.db2.gz NUFRZVHOKGNWRF-GOSISDBHSA-N 0 1 357.523 3.773 10 0 FHAEMN CC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982811 570865723 /nfs/dbraw/zinc/86/57/23/570865723.db2.gz PUPIPBSVKMXEEU-WOJBJXKFSA-N 0 1 356.441 3.592 10 0 FHAEMN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](c2ccc(F)cc2Br)C1 ZINC000675055148 571176577 /nfs/dbraw/zinc/17/65/77/571176577.db2.gz QKMCOBSEXQCKED-FZMZJTMJSA-N 0 1 373.266 3.906 10 0 FHAEMN Cc1ccc(S(=O)(=O)Nc2cnc(Oc3ccccc3F)nc2)c(C)c1 ZINC000224286623 571198391 /nfs/dbraw/zinc/19/83/91/571198391.db2.gz QQEXHDBXRVMNTA-UHFFFAOYSA-N 0 1 373.409 3.826 10 0 FHAEMN COc1ccc(Cl)cc1Nc1ncnc(NNc2ccccc2)c1N ZINC000040702363 205077145 /nfs/dbraw/zinc/07/71/45/205077145.db2.gz LRWQPVKMAYBUPL-UHFFFAOYSA-N 0 1 356.817 3.903 10 0 FHAEMN CCCN(C/C=C/I)[C@@H]1CCc2cccc(O)c2C1 ZINC000053084593 205191043 /nfs/dbraw/zinc/19/10/43/205191043.db2.gz QBXHUZJZYDSLRH-CEOUIICOSA-N 0 1 371.262 3.910 10 0 in-vitro FHAEMN COc1cccc(CNC(=O)c2cc3c(s2)CN(C2CCCC2)C3)c1 ZINC000065238976 205327411 /nfs/dbraw/zinc/32/74/11/205327411.db2.gz ICFPNLCFFGHNKK-UHFFFAOYSA-N 0 1 356.491 3.945 10 0 FHAEMN Cc1ccc2c(c1)nnn2C(O)=COc1c(C)cc(C)cc1Br ZINC000226359742 206122439 /nfs/dbraw/zinc/12/24/39/206122439.db2.gz BABDLKGDYYBXEJ-UHFFFAOYSA-N 0 1 374.238 3.838 10 0 FHAEMN O=S(=O)(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1cccs1 ZINC000032609665 206511779 /nfs/dbraw/zinc/51/17/79/206511779.db2.gz RGWHLZZTZJOCOY-UHFFFAOYSA-N 0 1 371.846 3.586 10 0 FHAEMN CN1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2N)CC1 ZINC000226265370 132374853 /nfs/dbraw/zinc/37/48/53/132374853.db2.gz ZFEOBPOQRFXXIP-UHFFFAOYSA-N 0 1 366.509 3.570 10 0 FHAEMN Cc1ccc(NC(=O)NC(=O)CN[C@H](C)c2ccc(F)c(F)c2)c(C)c1 ZINC000008247588 568283145 /nfs/dbraw/zinc/28/31/45/568283145.db2.gz LNBNAXXIVNPARW-CYBMUJFWSA-N 0 1 361.392 3.581 10 0 FHAEMN O=C(c1noc2c1CCCC2)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 ZINC000244690843 571114347 /nfs/dbraw/zinc/11/43/47/571114347.db2.gz IXYRUKMTTMBYHZ-MRXNPFEDSA-N 0 1 368.412 3.936 10 0 FHAEMN CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 ZINC000022664490 571145303 /nfs/dbraw/zinc/14/53/03/571145303.db2.gz PDQTXDSTFLLWLW-HXUWFJFHSA-N 0 1 374.488 3.958 10 0 FHAEMN CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 ZINC000022664490 571145305 /nfs/dbraw/zinc/14/53/05/571145305.db2.gz PDQTXDSTFLLWLW-HXUWFJFHSA-N 0 1 374.488 3.958 10 0 FHAEMN N[C@H](c1ccc(Br)s1)c1cc2c(cc1Cl)OCCO2 ZINC000035382024 204248230 /nfs/dbraw/zinc/24/82/30/204248230.db2.gz LZKHPUHTVDSLJZ-ZDUSSCGKSA-N 0 1 360.660 3.983 10 0 FHAEMN CN[C@H](c1ccc(OC)c(F)c1)c1ccccc1I ZINC000035507701 204297327 /nfs/dbraw/zinc/29/73/27/204297327.db2.gz HLAXAETVKZBSGW-OAHLLOKOSA-N 0 1 371.193 3.748 10 0 FHAEMN O=C([O-])[C@H]1Cc2ccc(C(F)(F)F)cc2C[N@@H+]1Cc1ccc(F)cc1 ZINC000008698993 204339226 /nfs/dbraw/zinc/33/92/26/204339226.db2.gz NUALICIOIUVVKD-MRXNPFEDSA-N 0 1 353.315 3.856 10 0 FHAEMN O=C([O-])[C@H]1Cc2ccc(C(F)(F)F)cc2C[N@H+]1Cc1ccc(F)cc1 ZINC000008698993 204339231 /nfs/dbraw/zinc/33/92/31/204339231.db2.gz NUALICIOIUVVKD-MRXNPFEDSA-N 0 1 353.315 3.856 10 0 FHAEMN CN[C@@H](c1cccc(I)c1)c1ccc(OC)cc1F ZINC000036766825 204390606 /nfs/dbraw/zinc/39/06/06/204390606.db2.gz PHGDEBOZFHPZEO-HNNXBMFYSA-N 0 1 371.193 3.748 10 0 FHAEMN CC(C)C[C@H](C)N(C)CC(=O)c1ccc(I)cc1 ZINC000042586790 205097241 /nfs/dbraw/zinc/09/72/41/205097241.db2.gz FTGPDYFZDJXMQJ-LBPRGKRZSA-N 0 1 359.251 3.840 10 0 FHAEMN COc1ccc(CNC(=O)c2cc3c(s2)CN(C2CCCC2)C3)cc1 ZINC000065238977 205326571 /nfs/dbraw/zinc/32/65/71/205326571.db2.gz PVQAUQFKFXXGBH-UHFFFAOYSA-N 0 1 356.491 3.945 10 0 FHAEMN N[C@@H](c1sccc1Br)c1cc2c(cc1Cl)NC(=O)C2 ZINC000104301207 206237738 /nfs/dbraw/zinc/23/77/38/206237738.db2.gz BOTPHOPEQSVYMR-GFCCVEGCSA-N 0 1 357.660 3.707 10 0 FHAEMN Cc1ccc(S(=O)(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1C ZINC000224286685 206458070 /nfs/dbraw/zinc/45/80/70/206458070.db2.gz LMLPEYAJOLGGID-UHFFFAOYSA-N 0 1 373.409 3.826 10 0 FHAEMN CCN(CC)CC(=O)Nc1ccc(C(=O)Nc2c(C)cccc2C)cc1 ZINC000000900565 560179590 /nfs/dbraw/zinc/17/95/90/560179590.db2.gz KWYCPUNAAYFHAK-UHFFFAOYSA-N 0 1 353.466 3.836 10 0 in-vitro FHAEMN Cc1cccc2nc([C@@H]3CCCN(C(=O)c4noc5c4CCCC5)C3)[nH]c21 ZINC000082135382 571229085 /nfs/dbraw/zinc/22/90/85/571229085.db2.gz WRHHCUWJGAFBBW-CQSZACIVSA-N 0 1 364.449 3.758 10 0 FHAEMN Cc1cccc2nc([C@H]3CCCN(C(=O)c4noc5c4CCCC5)C3)[nH]c21 ZINC000082135384 571229105 /nfs/dbraw/zinc/22/91/05/571229105.db2.gz WRHHCUWJGAFBBW-AWEZNQCLSA-N 0 1 364.449 3.758 10 0 FHAEMN COc1ccccc1C[C@@H](C)N[C@H](c1nc(C(C)C)no1)C1CCOCC1 ZINC000328644779 571325891 /nfs/dbraw/zinc/32/58/91/571325891.db2.gz ZIKMXROYNBHQRX-BEFAXECRSA-N 0 1 373.497 3.890 10 0 FHAEMN Clc1cc2n[nH]c(I)c2c(Br)c1 ZINC000014984064 204595692 /nfs/dbraw/zinc/59/56/92/204595692.db2.gz YLGDCONPQXFGBH-UHFFFAOYSA-N 0 1 357.376 3.583 10 0 FHAEMN O=C(Nc1cc(Br)ccc1Br)c1ncccc1O ZINC000042582558 205096858 /nfs/dbraw/zinc/09/68/58/205096858.db2.gz CZXUCQKKWUGWFL-UHFFFAOYSA-N 0 1 372.016 3.565 10 0 FHAEMN COc1ccc(-n2ncc([C@H](C)NCc3ccc4nonc4c3)c2C)cc1 ZINC000055254653 205213094 /nfs/dbraw/zinc/21/30/94/205213094.db2.gz GHUBDJHBDPJXES-ZDUSSCGKSA-N 0 1 363.421 3.576 10 0 FHAEMN COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)[nH]n2)c(OC)c1 ZINC000057412974 205238362 /nfs/dbraw/zinc/23/83/62/205238362.db2.gz YAWPWALGZUIVEJ-UHFFFAOYSA-N 0 1 357.797 4.000 10 0 FHAEMN COc1ccc(-c2cc(C(=O)Nc3cc(F)cc(F)c3)[nH]n2)c(OC)c1 ZINC000057412965 205239298 /nfs/dbraw/zinc/23/92/98/205239298.db2.gz PJQVMWDSNBYOJJ-UHFFFAOYSA-N 0 1 359.332 3.624 10 0 FHAEMN COC(=O)c1ccc(-c2nc3cc(OC)cc(Br)c3[nH]2)cc1 ZINC000226343933 206122158 /nfs/dbraw/zinc/12/21/58/206122158.db2.gz MOOXFWWQKPAOPB-UHFFFAOYSA-N 0 1 361.195 3.788 10 0 FHAEMN O[C@H](COc1cccc(C(F)(F)F)c1)CN1CCC[C@H](C(F)(F)F)C1 ZINC000063482394 567979750 /nfs/dbraw/zinc/97/97/50/567979750.db2.gz DOKZSBBVCDLJTP-STQMWFEESA-N 0 1 371.321 3.719 10 0 FHAEMN C=C(O)c1ccc(NC2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)cc1 ZINC000006902176 571254123 /nfs/dbraw/zinc/25/41/23/571254123.db2.gz XWKYOEIYUGDHLS-UHFFFAOYSA-N 0 1 358.394 3.613 10 0 FHAEMN CC(C)NCc1c(F)c(Br)ccc1I ZINC000675063565 571271790 /nfs/dbraw/zinc/27/17/90/571271790.db2.gz IEDKYYDVGARHBH-UHFFFAOYSA-N 0 1 372.019 3.691 10 0 FHAEMN O=S(=O)(c1cc(F)cc(F)c1)c1cnc2c(F)c(Cl)ccc2c1O ZINC000015829429 571353056 /nfs/dbraw/zinc/35/30/56/571353056.db2.gz BHAWSUSZHIBQRC-UHFFFAOYSA-N 0 1 373.739 3.844 10 0 FHAEMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc31)CC2 ZINC000226862079 209368794 /nfs/dbraw/zinc/36/87/94/209368794.db2.gz MLYQFVVPVCCRNX-UHFFFAOYSA-N 0 1 367.426 3.526 10 0 FHAEMN C[C@@H]1CCCN(CC(=O)c2ccc(I)cc2)CC1 ZINC000104348913 209261736 /nfs/dbraw/zinc/26/17/36/209261736.db2.gz JKQKRCCGMGOAMB-GFCCVEGCSA-N 0 1 357.235 3.596 10 0 FHAEMN CCOc1ccc([C@@H](NC)c2ccccc2I)cc1 ZINC000035466457 207177253 /nfs/dbraw/zinc/17/72/53/207177253.db2.gz PRQOWABSIWPRLJ-MRXNPFEDSA-N 0 1 367.230 3.999 10 0 FHAEMN Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3cccnc3)c2)on1 ZINC000009228264 207262963 /nfs/dbraw/zinc/26/29/63/207262963.db2.gz NLMJQCSSIPLFHO-UHFFFAOYSA-N 0 1 357.435 3.969 10 0 FHAEMN Nc1[nH]nc2sc(S(=O)(=O)c3ccccc3)c(-c3ccccc3)c12 ZINC000040173573 208241986 /nfs/dbraw/zinc/24/19/86/208241986.db2.gz HIGYIFMTCALWBR-UHFFFAOYSA-N 0 1 355.444 3.706 10 0 FHAEMN Nc1c(Nc2ccncc2)ncnc1Nc1ccccc1Br ZINC000040687593 208263310 /nfs/dbraw/zinc/26/33/10/208263310.db2.gz JYHRHEKLGLTDIH-UHFFFAOYSA-N 0 1 357.215 3.704 10 0 FHAEMN Cc1cccc2cc(CN[C@H]3CCS(=O)(=O)C3)c(-c3cccs3)nc12 ZINC000012049248 570714987 /nfs/dbraw/zinc/71/49/87/570714987.db2.gz HHLQUHQGMZEANI-INIZCTEOSA-N 0 1 372.515 3.548 10 0 FHAEMN Cc1ccc(-c2[nH]c(CNc3ncc(C)c(N)n3)nc2-c2ccccn2)cc1 ZINC000067692557 571054865 /nfs/dbraw/zinc/05/48/65/571054865.db2.gz ZQZLUMHAWIPOLR-UHFFFAOYSA-N 0 1 371.448 3.740 10 0 FHAEMN CC(C)(C)OC(=O)N[C@H]1CCN[C@@H](c2ccc(F)cc2Br)C1 ZINC000675055153 571176564 /nfs/dbraw/zinc/17/65/64/571176564.db2.gz QKMCOBSEXQCKED-SMDDNHRTSA-N 0 1 373.266 3.906 10 0 FHAEMN COc1ccccc1-c1c(I)n[nH]c1C(F)F ZINC000675076802 571272718 /nfs/dbraw/zinc/27/27/18/571272718.db2.gz RDRZPBFVXILCEV-UHFFFAOYSA-N 0 1 350.106 3.628 10 0 FHAEMN COc1cc(NC(=O)c2ccc(CN3CCCC3)o2)c(OC)cc1Cl ZINC000027984332 209789732 /nfs/dbraw/zinc/78/97/32/209789732.db2.gz CDVUSPVPIIHAIV-UHFFFAOYSA-N 0 1 364.829 3.798 10 0 FHAEMN 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3.769 10 0 FHAEMN C[C@@H](NCc1ccc(C(N)=O)cc1F)c1cccc(Br)c1 ZINC000038012600 263399217 /nfs/dbraw/zinc/39/92/17/263399217.db2.gz IDCCHYFSXWXKHM-SNVBAGLBSA-N 0 1 351.219 3.538 10 0 FHAEMN C[C@H](NCc1ccc(C(N)=O)cc1F)c1cccc(Br)c1 ZINC000038012599 263399747 /nfs/dbraw/zinc/39/97/47/263399747.db2.gz IDCCHYFSXWXKHM-JTQLQIEISA-N 0 1 351.219 3.538 10 0 FHAEMN CC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982807 570865869 /nfs/dbraw/zinc/86/58/69/570865869.db2.gz PUPIPBSVKMXEEU-VQTJNVASSA-N 0 1 356.441 3.592 10 0 FHAEMN COc1ccc(C[N@@H+]2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000019795328 220298044 /nfs/dbraw/zinc/29/80/44/220298044.db2.gz XLTRWHCITORXOT-KRWDZBQOSA-N 0 1 365.351 3.726 10 0 FHAEMN COc1ccc(C[N@H+]2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000019795328 220298048 /nfs/dbraw/zinc/29/80/48/220298048.db2.gz XLTRWHCITORXOT-KRWDZBQOSA-N 0 1 365.351 3.726 10 0 FHAEMN CC[N@H+](CC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2)Cc1ccccc1 ZINC000020342074 220322227 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C[C@@H](NCC(=O)Nc1cccc(F)c1)c1cccc(Br)c1 ZINC000038012578 263399448 /nfs/dbraw/zinc/39/94/48/263399448.db2.gz IBGRXQYDGQNUAG-LLVKDONJSA-N 0 1 351.219 3.878 10 0 FHAEMN O=S(=O)(Nc1ccccc1SC(F)F)c1ccnc(Cl)c1 ZINC000038008512 263399456 /nfs/dbraw/zinc/39/94/56/263399456.db2.gz XLPUTQAVWWPAOZ-UHFFFAOYSA-N 0 1 350.799 3.851 10 0 FHAEMN Cc1csc(CN(C)[C@H]2CCC(=O)N(Cc3ccccc3C)CC2)n1 ZINC000020254560 526342293 /nfs/dbraw/zinc/34/22/93/526342293.db2.gz NUFRZVHOKGNWRF-SFHVURJKSA-N 0 1 357.523 3.773 10 0 FHAEMN Cc1cccc2nc(C3CCN(C(=O)c4noc5c4CCCC5)CC3)[nH]c21 ZINC000082161571 571229456 /nfs/dbraw/zinc/22/94/56/571229456.db2.gz QTVHWRMQLMEAFV-UHFFFAOYSA-N 0 1 364.449 3.758 10 0 FHAEMN CCc1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1 ZINC000013744781 220092587 /nfs/dbraw/zinc/09/25/87/220092587.db2.gz KROTWTCKGRAKRI-UHFFFAOYSA-N 0 1 361.488 3.901 10 0 FHAEMN CC(C)CCc1n[nH]c2c1CN([C@H]1CCN(c3ccc(F)cc3)C1)CC2 ZINC000020209361 220319157 /nfs/dbraw/zinc/31/91/57/220319157.db2.gz UULGHTSXDVJGSV-SFHVURJKSA-N 0 1 356.489 3.774 10 0 FHAEMN CC(C)CCc1[nH]nc2c1CN([C@H]1CCN(c3ccc(F)cc3)C1)CC2 ZINC000020209361 220319161 /nfs/dbraw/zinc/31/91/61/220319161.db2.gz UULGHTSXDVJGSV-SFHVURJKSA-N 0 1 356.489 3.774 10 0 FHAEMN C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC000020342054 220321749 /nfs/dbraw/zinc/32/17/49/220321749.db2.gz LHMJMYPLFUSWMS-TXEJJXNPSA-N 0 1 350.484 3.527 10 0 FHAEMN Oc1cccc2ccc(CN(CCCn3ccnc3)Cc3cccnc3)nc12 ZINC000063870125 221143832 /nfs/dbraw/zinc/14/38/32/221143832.db2.gz BBVCJMKYJRUWIZ-UHFFFAOYSA-N 0 1 373.460 3.624 10 0 FHAEMN Cc1cc(Nc2cccc(C(=O)[O-])c2)nc(N2CCc3ccccc3C2)[nH+]1 ZINC000045947537 132375395 /nfs/dbraw/zinc/37/53/95/132375395.db2.gz WBUISIRMXHLFCJ-UHFFFAOYSA-N 0 1 360.417 3.790 10 0 FHAEMN Cc1ccc(C(=O)[O-])c(N2CCc3onc(-c4ccc(F)c(F)c4)c3C2)[nH+]1 ZINC000067654678 136137275 /nfs/dbraw/zinc/13/72/75/136137275.db2.gz AUOKFHRATZJQOU-UHFFFAOYSA-N 0 1 371.343 3.584 10 0 FHAEMN COC(=O)[C@@]1(C)CCCN1CCC(=O)Nc1ccccc1-c1ccccc1 ZINC000186366267 567908540 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