smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc(O)cc(O)c3c(=O)c21 ZINC000003980114 204117422 /nfs/dbraw/zinc/11/74/22/204117422.db2.gz VHNPAPHWKVLGHG-HNNXBMFYSA-N 0 2 352.342 3.977 10 0 endogenous,in-man FHAELN CC1(C)C=Cc2c(O)c(-c3coc4cc(O)cc(=O)c-4c3O)ccc2O1 ZINC000005762063 204224471 /nfs/dbraw/zinc/22/44/71/204224471.db2.gz KIZPADOTOCPASX-UHFFFAOYSA-N 0 2 352.342 3.761 10 0 biogenic,in-vitro FHAELN CC1(C)C=Cc2c(O)c(-c3coc4cc(O)cc(O)c4c3=O)ccc2O1 ZINC000005762063 204224475 /nfs/dbraw/zinc/22/44/75/204224475.db2.gz KIZPADOTOCPASX-UHFFFAOYSA-N 0 2 352.342 3.761 10 0 biogenic,in-vitro FHAELN COc1ccc(-c2nc(N3CCCC[C@H]3C(=O)[O-])cc(C(C)C)[nH+]2)cc1 ZINC000073679388 132376814 /nfs/dbraw/zinc/37/68/14/132376814.db2.gz ZDUMMBJTGLLWDP-KRWDZBQOSA-N 0 2 355.438 3.719 10 0 FHAELN Cc1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073680658 132376926 /nfs/dbraw/zinc/37/69/26/132376926.db2.gz FSUIPXLSZPKBQG-CYBMUJFWSA-N 0 2 365.355 3.772 10 0 FHAELN Cc1cc(N)c(NS(=O)(=O)c2sccc2Br)cc1C ZINC000050439411 206104212 /nfs/dbraw/zinc/10/42/12/206104212.db2.gz DLSDIBBWCYQRQU-UHFFFAOYSA-N 0 2 361.286 3.510 10 0 FHAELN CCCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(OC)cc2)[nH+]1 ZINC000073679396 132376706 /nfs/dbraw/zinc/37/67/06/132376706.db2.gz RHVNAHUAWSSMQL-KRWDZBQOSA-N 0 2 355.438 3.548 10 0 FHAELN CCc1c(C)[nH+]c(-c2cccc(Cl)c2)nc1N1CCC[C@H](C(=O)[O-])C1 ZINC000073680592 536070640 /nfs/dbraw/zinc/07/06/40/536070640.db2.gz VKLIJMPVJBMWKN-AWEZNQCLSA-N 0 2 359.857 3.969 10 0 FHAELN COC(=O)c1ccc(NC(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c(OC)c1 ZINC000186911712 568014341 /nfs/dbraw/zinc/01/43/41/568014341.db2.gz QVJAJUYVMYPMTQ-NEPJUHHUSA-N 0 2 374.359 3.724 10 0 FHAELN Nc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Br)s1 ZINC000036960516 205023167 /nfs/dbraw/zinc/02/31/67/205023167.db2.gz FEDPBYVIJWSFEU-UHFFFAOYSA-N 0 2 367.677 3.547 10 0 FHAELN CC(C)c1ccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3)n2)cc1 ZINC000014225547 206311527 /nfs/dbraw/zinc/31/15/27/206311527.db2.gz OJNNRZDCQLRTQC-UHFFFAOYSA-N 0 2 373.453 3.995 10 0 FHAELN CCc1c(C)[nH+]c(-c2cccc(Cl)c2)nc1N1CCC[C@@H](C(=O)[O-])C1 ZINC000073680605 536069984 /nfs/dbraw/zinc/06/99/84/536069984.db2.gz VKLIJMPVJBMWKN-CQSZACIVSA-N 0 2 359.857 3.969 10 0 FHAELN CC(C)(COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1 ZINC000003647554 560189174 /nfs/dbraw/zinc/18/91/74/560189174.db2.gz FZKKPKRWTSYXLF-KRWDZBQOSA-N 0 2 355.459 3.937 10 0 in-vitro FHAELN CC(C)=CCc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)cc1O ZINC000014762739 206312536 /nfs/dbraw/zinc/31/25/36/206312536.db2.gz KEIIIPKLVSSAEI-UHFFFAOYSA-N 0 2 354.358 3.791 10 0 endogenous,in-man FHAELN CC(C)=CCc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)cc1O ZINC000014762739 206312540 /nfs/dbraw/zinc/31/25/40/206312540.db2.gz KEIIIPKLVSSAEI-UHFFFAOYSA-N 0 2 354.358 3.791 10 0 endogenous,in-man FHAELN O=S(=O)(Nc1cnoc1)c1c(Cl)cc(Br)cc1Cl ZINC000060393598 221131547 /nfs/dbraw/zinc/13/15/47/221131547.db2.gz RXQMRYAHSCGCQD-UHFFFAOYSA-N 0 2 372.027 3.545 10 0 FHAELN COc1ccc(-c2nc(N3CCC[C@H](C(=O)[O-])C3)cc(C(C)C)[nH+]2)cc1 ZINC000073680321 132376876 /nfs/dbraw/zinc/37/68/76/132376876.db2.gz HQXPOMLMCFHHCL-HNNXBMFYSA-N 0 2 355.438 3.577 10 0 FHAELN COc1ccc([C@@H](C)n2c(=O)c3cc(OC)c(OC)cc3[nH]c2=S)cc1 ZINC000073659430 525170485 /nfs/dbraw/zinc/17/04/85/525170485.db2.gz MDMLKXIEJUFYSQ-LLVKDONJSA-N 0 2 372.446 3.694 10 0 FHAELN CCc1c(C)[nH+]c(-c2cccc(Cl)c2)nc1N1CCC(C(=O)[O-])CC1 ZINC000073681862 536069740 /nfs/dbraw/zinc/06/97/40/536069740.db2.gz BWGGANIVHCALCX-UHFFFAOYSA-N 0 2 359.857 3.969 10 0 FHAELN COc1cc(O)c2c(c1)oc(C)c(-c1cc3c(cc1C)OCCO3)c2=O ZINC000057291903 205237404 /nfs/dbraw/zinc/23/74/04/205237404.db2.gz NXVITNYKDXKRCC-UHFFFAOYSA-N 0 2 354.358 3.562 10 0 FHAELN CCc1[nH+]c2cc(C(=O)[O-])ccc2n1CCc1ccc(OC)c(OC)c1 ZINC000040406816 205068674 /nfs/dbraw/zinc/06/86/74/205068674.db2.gz IYXYVDVZVXKVLZ-UHFFFAOYSA-N 0 2 354.406 3.557 10 0 FHAELN CC(C)CN(CC(C)C)c1[nH+]cnc(Nc2ccc(C(=O)[O-])cc2)c1N ZINC000040735948 205078925 /nfs/dbraw/zinc/07/89/25/205078925.db2.gz HXZIROBOFALEQM-UHFFFAOYSA-N 0 2 357.458 3.619 10 0 FHAELN CC[N@H+](Cc1noc(CC(C)C)n1)Cc1c2cc(C)ccc2[nH]c1C(=O)[O-] ZINC000055385694 205217614 /nfs/dbraw/zinc/21/76/14/205217614.db2.gz CGHWPVYHOKKENH-UHFFFAOYSA-N 0 2 370.453 3.778 10 0 FHAELN CC[N@@H+](Cc1noc(CC(C)C)n1)Cc1c2cc(C)ccc2[nH]c1C(=O)[O-] ZINC000055385694 205217618 /nfs/dbraw/zinc/21/76/18/205217618.db2.gz CGHWPVYHOKKENH-UHFFFAOYSA-N 0 2 370.453 3.778 10 0 FHAELN Cc1cc(N2CCC(C(=O)[O-])CC2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073681895 132377072 /nfs/dbraw/zinc/37/70/72/132377072.db2.gz BYBULDVVJSKZPV-UHFFFAOYSA-N 0 2 365.355 3.772 10 0 FHAELN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1CCc1ccc(OC)c(OC)c1 ZINC000040406828 205069109 /nfs/dbraw/zinc/06/91/09/205069109.db2.gz VPMIUDUBAJAPLU-UHFFFAOYSA-N 0 2 368.433 3.947 10 0 FHAELN COc1cc2[nH]c(=S)n([C@@H]3CCc4ccccc43)c(=O)c2cc1OC ZINC000073659404 208188176 /nfs/dbraw/zinc/18/81/76/208188176.db2.gz QHKUOIXSJRXECN-OAHLLOKOSA-N 0 2 354.431 3.612 10 0 FHAELN CC(C)n1c(=O)sc2cc(NS(=O)(=O)c3ccccc3F)ccc21 ZINC000046017614 208354165 /nfs/dbraw/zinc/35/41/65/208354165.db2.gz BAGLLYRHXYFPOU-UHFFFAOYSA-N 0 2 366.439 3.584 10 0 FHAELN O=C(c1cc(Cl)ccc1O)c1cc(CCCO)cnc1C(F)(F)F ZINC000138440471 209377308 /nfs/dbraw/zinc/37/73/08/209377308.db2.gz RTPURJFYDOTUSW-UHFFFAOYSA-N 0 2 359.731 3.615 10 0 FHAELN Nc1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000036960577 208174297 /nfs/dbraw/zinc/17/42/97/208174297.db2.gz AUKSRQTZEDCUSM-UHFFFAOYSA-N 0 2 367.677 3.547 10 0 FHAELN O=C(O)c1cn(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O ZINC000045351610 208331139 /nfs/dbraw/zinc/33/11/39/208331139.db2.gz URPNCKTURNZSME-UHFFFAOYSA-N 0 2 363.291 3.647 10 0 FHAELN COc1cc2[nH]c(=S)n([C@H]3CCc4ccccc43)c(=O)c2cc1OC ZINC000073659407 208188044 /nfs/dbraw/zinc/18/80/44/208188044.db2.gz QHKUOIXSJRXECN-HNNXBMFYSA-N 0 2 354.431 3.612 10 0 FHAELN Cc1oc2c(ccc(O)c2COCCO)c(=O)c1-c1ccc(Cl)cc1 ZINC000094993462 209018584 /nfs/dbraw/zinc/01/85/84/209018584.db2.gz PEDTTZOGVKDELV-UHFFFAOYSA-N 0 2 360.793 3.636 10 0 FHAELN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)s2)n[nH]1 ZINC000009686569 207281169 /nfs/dbraw/zinc/28/11/69/207281169.db2.gz ZFKCPFDOVXYZKC-UHFFFAOYSA-N 0 2 355.391 3.526 10 0 FHAELN CCCCCOc1ccc(S(=O)(=O)NC(=S)NCCCC)c(C)c1 ZINC000033857572 208099974 /nfs/dbraw/zinc/09/99/74/208099974.db2.gz MJIDIPOUJKOUAW-UHFFFAOYSA-N 0 2 372.556 3.517 10 0 FHAELN O=C(NCCc1ccccc1)c1c[nH]c2c(cccc2C(F)(F)F)c1=O ZINC000040177025 208242470 /nfs/dbraw/zinc/24/24/70/208242470.db2.gz VOQFHWBXPQLICP-UHFFFAOYSA-N 0 2 360.335 3.519 10 0 FHAELN CCc1c(C)[nH+]c(-c2ccc(Cl)cc2)nc1N1CCC[C@H](C(=O)[O-])C1 ZINC000073680832 132377046 /nfs/dbraw/zinc/37/70/46/132377046.db2.gz YGLHLSGWIFEIKH-AWEZNQCLSA-N 0 2 359.857 3.969 10 0 FHAELN COc1cc2[nH]c(=S)n([C@@H](C)c3ccc(F)cc3)c(=O)c2cc1OC ZINC000073659351 208188523 /nfs/dbraw/zinc/18/85/23/208188523.db2.gz QJPSGDDNVAZPJO-JTQLQIEISA-N 0 2 360.410 3.825 10 0 FHAELN COc1ccc(CCn2c3ccc(C(=O)[O-])cc3[nH+]c2C2CC2)cc1OC ZINC000040406868 208252968 /nfs/dbraw/zinc/25/29/68/208252968.db2.gz KFEHFCVXDKLOLS-UHFFFAOYSA-N 0 2 366.417 3.872 10 0 FHAELN COC(=O)c1c2c(sc1Nc1nc(Cl)nc(Cl)n1)C[C@H](C)CC2 ZINC000008534413 207236720 /nfs/dbraw/zinc/23/67/20/207236720.db2.gz XMHMGORYHKPCJE-ZCFIWIBFSA-N 0 2 373.265 3.895 10 0 FHAELN Nc1cc(Cl)ccc1NS(=O)(=O)c1sccc1Br ZINC000042524273 208292973 /nfs/dbraw/zinc/29/29/73/208292973.db2.gz JRTNRSQKLJOLTE-UHFFFAOYSA-N 0 2 367.677 3.547 10 0 FHAELN Cc1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073679647 132376831 /nfs/dbraw/zinc/37/68/31/132376831.db2.gz MJDFSGLCPDQYDS-CQSZACIVSA-N 0 2 365.355 3.914 10 0 FHAELN CC(C)(COc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1 ZINC000003647556 560189134 /nfs/dbraw/zinc/18/91/34/560189134.db2.gz FZKKPKRWTSYXLF-QGZVFWFLSA-N 0 2 355.459 3.937 10 0 in-vitro FHAELN CC(C)C(=O)Nc1ccc(CCc2[nH]c3ccc(C(=O)[O-])cc3[nH+]2)cc1 ZINC000058863718 212013904 /nfs/dbraw/zinc/01/39/04/212013904.db2.gz WUORTYUCFFJXGP-UHFFFAOYSA-N 0 2 351.406 3.641 10 0 FHAELN Cc1nc(N2CCCCC2)ncc1-c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1 ZINC000072465170 136148908 /nfs/dbraw/zinc/14/89/08/136148908.db2.gz BBYITLOUOHEGEB-UHFFFAOYSA-N 0 2 369.856 3.575 10 0 FHAELN Cc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073679649 132376903 /nfs/dbraw/zinc/37/69/03/132376903.db2.gz MJDFSGLCPDQYDS-AWEZNQCLSA-N 0 2 365.355 3.914 10 0 FHAELN O=C([O-])[C@@H]1c2[nH]cnc2CC[N@H+]1Cc1cccc2c3ccccc3sc21 ZINC000072463469 571198039 /nfs/dbraw/zinc/19/80/39/571198039.db2.gz HVTOPOFHHJFALB-SFHVURJKSA-N 0 2 363.442 3.962 10 0 FHAELN O=C([O-])[C@@H]1c2[nH]cnc2CC[N@@H+]1Cc1cccc2c3ccccc3sc21 ZINC000072463469 571198040 /nfs/dbraw/zinc/19/80/40/571198040.db2.gz HVTOPOFHHJFALB-SFHVURJKSA-N 0 2 363.442 3.962 10 0 FHAELN O=C([O-])[C@H]1c2[nH]cnc2CC[N@H+]1Cc1cccc2c3ccccc3sc21 ZINC000072463468 571198070 /nfs/dbraw/zinc/19/80/70/571198070.db2.gz HVTOPOFHHJFALB-GOSISDBHSA-N 0 2 363.442 3.962 10 0 FHAELN O=C([O-])[C@H]1c2[nH]cnc2CC[N@@H+]1Cc1cccc2c3ccccc3sc21 ZINC000072463468 571198071 /nfs/dbraw/zinc/19/80/71/571198071.db2.gz HVTOPOFHHJFALB-GOSISDBHSA-N 0 2 363.442 3.962 10 0 FHAELN CC(C)Cc1[nH+]c2ccccc2n1Cc1nc2ccccc2n1CC(=O)[O-] ZINC000044787200 210187947 /nfs/dbraw/zinc/18/79/47/210187947.db2.gz GOIGYRUPIAZEPS-UHFFFAOYSA-N 0 2 362.433 3.717 10 0 FHAELN Cc1cc(C)c(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3)n2)c(C)c1 ZINC000014225605 220117138 /nfs/dbraw/zinc/11/71/38/220117138.db2.gz XWIIKZJLJXMKIQ-UHFFFAOYSA-N 0 2 373.453 3.797 10 0 FHAELN COc1ccc(-c2nc(N3CCC(C(=O)[O-])CC3)cc(C(C)C)[nH+]2)cc1 ZINC000073681746 132376960 /nfs/dbraw/zinc/37/69/60/132376960.db2.gz SDJNPGKGUBYMCB-UHFFFAOYSA-N 0 2 355.438 3.577 10 0 FHAELN Cn1c2cnccc2c2c1cc(Br)c(O)c2Br ZINC000004654904 560199309 /nfs/dbraw/zinc/19/93/09/560199309.db2.gz BFWFPORISPXHAR-UHFFFAOYSA-N 0 2 356.017 3.957 10 0 in-vitro FHAELN COC(=O)c1ccc(NC(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c(OC)c1 ZINC000186911696 568014287 /nfs/dbraw/zinc/01/42/87/568014287.db2.gz QVJAJUYVMYPMTQ-VXGBXAGGSA-N 0 2 374.359 3.724 10 0 FHAELN Cc1nnc(-c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)s2)o1 ZINC000064919917 212048328 /nfs/dbraw/zinc/04/83/28/212048328.db2.gz SFACPPWYTHZVSQ-UHFFFAOYSA-N 0 2 355.828 3.561 10 0 FHAELN O=C1c2[nH]nc(-c3ccco3)c2[C@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336158 222115699 /nfs/dbraw/zinc/11/56/99/222115699.db2.gz CNGRJNQQGZQVSL-INIZCTEOSA-N 0 2 364.386 3.582 10 0 FHAELN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(C)C)cc1)c2=O ZINC000073660774 522186134 /nfs/dbraw/zinc/18/61/34/522186134.db2.gz ISFNBORBLIKBJJ-UHFFFAOYSA-N 0 2 368.458 3.644 10 0 FHAELN COc1ccc(OC)c(NS(=O)(=O)c2ccc3c4c(cccc42)CC3)c1 ZINC000226861112 570612039 /nfs/dbraw/zinc/61/20/39/570612039.db2.gz DEZBHGVZTPNETD-UHFFFAOYSA-N 0 2 369.442 3.756 10 0 FHAELN Cc1cc(NS(=O)(=O)c2cccnc2Cl)ccc1Br ZINC000035099233 210186046 /nfs/dbraw/zinc/18/60/46/210186046.db2.gz KBXFFKAWTUTJPP-UHFFFAOYSA-N 0 2 361.648 3.607 10 0 FHAELN CCCC(=O)Nc1ccc(CCc2[nH]c3ccc(C(=O)[O-])cc3[nH+]2)cc1 ZINC000020980708 211301849 /nfs/dbraw/zinc/30/18/49/211301849.db2.gz HNYTWNRDGCMTIK-UHFFFAOYSA-N 0 2 351.406 3.785 10 0 FHAELN CCc1c(C)[nH+]c(-c2ccc(Cl)cc2)nc1N1CCC(C(=O)[O-])CC1 ZINC000073681975 132377102 /nfs/dbraw/zinc/37/71/02/132377102.db2.gz VIVKBIHLHBAYAZ-UHFFFAOYSA-N 0 2 359.857 3.969 10 0 FHAELN O=C([O-])C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000032917006 571060378 /nfs/dbraw/zinc/06/03/78/571060378.db2.gz JQDOAACXTYXYQU-UHFFFAOYSA-N 0 2 353.397 3.525 10 0 FHAELN CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc(O)cc(O)c3c(=O)c21 ZINC000000595402 291075302 /nfs/dbraw/zinc/07/53/02/291075302.db2.gz VHNPAPHWKVLGHG-OAHLLOKOSA-N 0 2 352.342 3.977 10 0 endogenous,in-man FHAELN COc1ccc([C@H](C)n2c(=O)c3cc(OC)c(OC)cc3[nH]c2=S)cc1 ZINC000073659427 525343145 /nfs/dbraw/zinc/34/31/45/525343145.db2.gz MDMLKXIEJUFYSQ-NSHDSACASA-N 0 2 372.446 3.694 10 0 FHAELN CN1Cc2cc(NC(=O)c3ccc(Cl)c(Cl)c3O)ccc2NC1=O ZINC000185909393 567874801 /nfs/dbraw/zinc/87/48/01/567874801.db2.gz VPTBCKRUOBJWNY-UHFFFAOYSA-N 0 2 366.204 3.929 10 0 FHAELN COc1ccc(-c2nc(N3CCC[C@@H](C(=O)[O-])C3)cc(C(C)C)[nH+]2)cc1 ZINC000073680328 132376906 /nfs/dbraw/zinc/37/69/06/132376906.db2.gz HQXPOMLMCFHHCL-OAHLLOKOSA-N 0 2 355.438 3.577 10 0 FHAELN CCc1c(C)[nH+]c(-c2ccc(Cl)cc2)nc1N1CCC[C@@H](C(=O)[O-])C1 ZINC000073680836 132377070 /nfs/dbraw/zinc/37/70/70/132377070.db2.gz YGLHLSGWIFEIKH-CQSZACIVSA-N 0 2 359.857 3.969 10 0 FHAELN O=S(=O)(Nc1ccn(Cc2cccc3ccccc32)n1)c1ccccc1 ZINC000014236042 220118087 /nfs/dbraw/zinc/11/80/87/220118087.db2.gz BACXJONOVYJWGX-UHFFFAOYSA-N 0 2 363.442 3.885 10 0 FHAELN CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000022000022 220372803 /nfs/dbraw/zinc/37/28/03/220372803.db2.gz CZKMWGGUVIBIOI-SFHVURJKSA-N 0 2 355.459 3.765 10 0 in-vivo FHAELN COc1ccc(-c2nc(N3CCCC[C@@H]3C(=O)[O-])cc(C(C)C)[nH+]2)cc1 ZINC000073679385 132376800 /nfs/dbraw/zinc/37/68/00/132376800.db2.gz ZDUMMBJTGLLWDP-QGZVFWFLSA-N 0 2 355.438 3.719 10 0 FHAELN O=c1c2sccc2[nH]c(=S)n1Cc1ccc(Br)cc1 ZINC000100090750 222236188 /nfs/dbraw/zinc/23/61/88/222236188.db2.gz QHPXNMOANBKDHK-UHFFFAOYSA-N 0 2 353.266 3.558 10 0 FHAELN CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 ZINC000022000027 220372933 /nfs/dbraw/zinc/37/29/33/220372933.db2.gz CZKMWGGUVIBIOI-GOSISDBHSA-N 0 2 355.459 3.765 10 0 in-vivo FHAELN CCCc1cc(N2CCCC[C@@H]2C(=O)[O-])nc(-c2ccc(OC)cc2)[nH+]1 ZINC000073679394 132376802 /nfs/dbraw/zinc/37/68/02/132376802.db2.gz RHVNAHUAWSSMQL-QGZVFWFLSA-N 0 2 355.438 3.548 10 0 FHAELN O=S(=O)(Nc1cccc(CO)c1)c1c(Cl)cc(Cl)cc1Cl ZINC000038003758 263399607 /nfs/dbraw/zinc/39/96/07/263399607.db2.gz PJXLJAXYQIPFQP-UHFFFAOYSA-N 0 2 366.653 3.940 10 0 FHAELN O=C1c2[nH]nc(-c3ccco3)c2[C@@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336157 222115873 /nfs/dbraw/zinc/11/58/73/222115873.db2.gz CNGRJNQQGZQVSL-MRXNPFEDSA-N 0 2 364.386 3.582 10 0 FHAELN O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1ccnc(Cl)c1 ZINC000038008501 263399394 /nfs/dbraw/zinc/39/93/94/263399394.db2.gz AEUNSORCIAYXQR-UHFFFAOYSA-N 0 2 360.247 3.799 10 0 FHAELN Cc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073680656 132376882 /nfs/dbraw/zinc/37/68/82/132376882.db2.gz FSUIPXLSZPKBQG-ZDUSSCGKSA-N 0 2 365.355 3.772 10 0 FHAELN