smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(OC)cc1Cl ZINC000004118727 204121821 /nfs/dbraw/zinc/12/18/21/204121821.db2.gz JZSBZZLZXMBWTG-IOWHJBRQSA-N -1 0 351.786 2.819 40 0 FFABRM Cc1nc([N-]c2nc3ccccc3o2)nc(C)c1C(=O)NC[C@H]1CCCO1 ZINC000010157619 204391746 /nfs/dbraw/zinc/39/17/46/204391746.db2.gz PFFOIDCNGRNQLW-CYBMUJFWSA-N -1 0 367.409 2.887 40 0 FFABRM CCc1cc(=O)n2[n-]c([C@H]3CCCCN3C(=O)c3oc(C)nc3C)cc2n1 ZINC000012276462 204445150 /nfs/dbraw/zinc/44/51/50/204445150.db2.gz UIYMNIQVWMOGCR-OAHLLOKOSA-N -1 0 369.425 2.970 40 0 FFABRM Cc1nc2cc([C@H]3CCCCN3C(=O)c3cccnc3)[n-]n2c(=O)c1F ZINC000012337828 204454204 /nfs/dbraw/zinc/45/42/04/204454204.db2.gz KDAUABBQQCMFFC-CQSZACIVSA-N -1 0 355.373 2.645 40 0 FFABRM COCCN1C(=O)c2ccccc2[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000049466970 205173381 /nfs/dbraw/zinc/17/33/81/205173381.db2.gz HEDMZBACUQFPMF-ZWKOTPCHSA-N -1 0 355.390 2.707 40 0 FFABRM O=C([O-])c1nnn(-c2ccc(Cl)cc2F)c1CSc1ncccn1 ZINC000085398281 205661297 /nfs/dbraw/zinc/66/12/97/205661297.db2.gz ZDUCSAZTNIBZSL-UHFFFAOYSA-N -1 0 365.777 2.840 40 0 FFABRM CS(=O)(=O)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226353455 206121221 /nfs/dbraw/zinc/12/12/21/206121221.db2.gz UULJSMOVPHOTED-UHFFFAOYSA-N -1 0 360.185 2.779 40 0 FFABRM CC(C)[C@@H]1OC(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])=NC1=O ZINC000227173802 206124905 /nfs/dbraw/zinc/12/49/05/206124905.db2.gz FXWLNZFHAAURJJ-INIZCTEOSA-N -1 0 366.373 2.719 40 0 FFABRM CCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCC1=CCCCC1 ZINC000217409410 206362268 /nfs/dbraw/zinc/36/22/68/206362268.db2.gz FWPSKXPIMIPWQR-UHFFFAOYSA-N -1 0 352.456 2.985 40 0 FFABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCC2)ccc1NC1CCCC1 ZINC000217575313 206364733 /nfs/dbraw/zinc/36/47/33/206364733.db2.gz AUDDDRRQHKPBNZ-UHFFFAOYSA-N -1 0 352.456 2.960 40 0 FFABRM Cc1ccccc1[N-]S(=O)(=O)c1cc2oc(=O)n(C)c2cc1Cl ZINC000223342270 206438551 /nfs/dbraw/zinc/43/85/51/206438551.db2.gz JIJWYUBOZREPQL-UHFFFAOYSA-N -1 0 352.799 2.894 40 0 FFABRM Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccccc1 ZINC000008375610 263354381 /nfs/dbraw/zinc/35/43/81/263354381.db2.gz QDLJVEPGPLKOFK-UHFFFAOYSA-N -1 0 368.418 2.911 40 0 FFABRM O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(OC(F)F)c(Cl)c2)[C@H]2C=C[C@@H]1O2 ZINC000035889648 506390097 /nfs/dbraw/zinc/39/00/97/506390097.db2.gz MHACSZDDSGFEPR-RHYQMDGZSA-N -1 0 359.712 2.534 40 0 FFABRM CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(C(=O)[O-])cc2)C1=O ZINC000007077888 506532170 /nfs/dbraw/zinc/53/21/70/506532170.db2.gz XDRHCMALQRPGGQ-AAIQCTMTSA-N -1 0 363.391 2.763 40 0 FFABRM COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)CCC(=O)[O-])c2)c1 ZINC000008434634 506651295 /nfs/dbraw/zinc/65/12/95/506651295.db2.gz WDGXPEPZXHXVEE-UHFFFAOYSA-N -1 0 372.377 2.759 40 0 FFABRM Cc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)c3noc4c3CCCC4)cc2n1 ZINC000012154085 506826564 /nfs/dbraw/zinc/82/65/64/506826564.db2.gz GGYGYFTXUFXBFT-AWEZNQCLSA-N -1 0 367.409 2.587 40 0 FFABRM CCc1cc(C(=O)N2CCCC[C@@H]2c2cc3nc(CC)cc(=O)n3[n-]2)on1 ZINC000012276652 506842060 /nfs/dbraw/zinc/84/20/60/506842060.db2.gz YYXHGYIXMZFSFE-OAHLLOKOSA-N -1 0 369.425 2.915 40 0 FFABRM CCc1ccccc1N[C@H]1CC(=O)N(c2cc(C(=O)[O-])ccc2C)C1=O ZINC000016901096 507109713 /nfs/dbraw/zinc/10/97/13/507109713.db2.gz GRCJDZXHYKRXGA-INIZCTEOSA-N -1 0 352.390 3.000 40 0 FFABRM O=C([O-])c1ccc(CNC(=S)NC(=O)c2cc3ccccc3o2)cc1 ZINC000020152376 507213059 /nfs/dbraw/zinc/21/30/59/507213059.db2.gz RZVKWHLTMWLFLE-UHFFFAOYSA-N -1 0 354.387 2.936 40 0 FFABRM COc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c(OC)c1 ZINC000062714794 507681824 /nfs/dbraw/zinc/68/18/24/507681824.db2.gz STTOWKJZSOECNS-KAMXEHQASA-N -1 0 355.390 2.529 40 0 FFABRM COc1ccc(OC)c(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000062714617 507682797 /nfs/dbraw/zinc/68/27/97/507682797.db2.gz LGYIXUDAZDYYNL-VGMNTSGFSA-N -1 0 355.390 2.529 40 0 FFABRM CC(C)CS(=O)(=O)N[C@H](C)c1onc(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000096297048 508212772 /nfs/dbraw/zinc/21/27/72/508212772.db2.gz IYVSXAPWDUUCTG-SNVBAGLBSA-N -1 0 370.402 2.815 40 0 biogenic,in-vitro FFABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)[C@H]3CCC[C@H](OC)C3)cc2n1 ZINC000100139053 508238401 /nfs/dbraw/zinc/23/84/01/508238401.db2.gz BRXVBFBOPOMHLH-JLJPHGGASA-N -1 0 372.469 2.866 40 0 FFABRM Cc1cc(=O)n2[n-]c([C@H]3CCCN(C(=O)c4cc(C5CC5)on4)C3)cc2n1 ZINC000100137944 508238463 /nfs/dbraw/zinc/23/84/63/508238463.db2.gz NSLUWIVZUBKQLQ-ZDUSSCGKSA-N -1 0 367.409 2.629 40 0 FFABRM CC[C@@](NC(=O)[C@@H]1CC12CCOCC2)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000375607869 512418488 /nfs/dbraw/zinc/41/84/88/512418488.db2.gz VQSYBZTVOQARBU-KSSFIOAISA-N -1 0 351.830 2.963 40 0 FFABRM O=S(=O)(Nc1cc(F)c(F)cc1Cl)c1cnn([C@@H]2CCOC2)c1 ZINC000132819330 509079168 /nfs/dbraw/zinc/07/91/68/509079168.db2.gz KVARMYQTKIRGCQ-MRVPVSSYSA-N -1 0 363.773 2.577 40 0 FFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(C)C)s1 ZINC000223207850 509330411 /nfs/dbraw/zinc/33/04/11/509330411.db2.gz RLRYKQUHEPYFIG-UHFFFAOYSA-N -1 0 354.457 2.811 40 0 FFABRM Cc1cc(C)cc(C[C@@H](C(=O)[O-])N(c2ccc(F)cc2)S(C)(=O)=O)c1 ZINC000225156232 509366289 /nfs/dbraw/zinc/36/62/89/509366289.db2.gz ICUYUFVZXAFUCD-KRWDZBQOSA-N -1 0 365.426 2.904 40 0 FFABRM O=C(CCc1ccccc1)N1CC[C@@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000257328565 509979866 /nfs/dbraw/zinc/97/98/66/509979866.db2.gz XGFHXMLUVDXFMI-QGZVFWFLSA-N -1 0 374.448 2.959 40 0 FFABRM CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC1=O ZINC000261963312 510131145 /nfs/dbraw/zinc/13/11/45/510131145.db2.gz SHEYSZQQFUMBCK-AWEZNQCLSA-N -1 0 368.389 2.775 40 0 FFABRM Cc1ccc(Cl)c(C)c1Nc1cc(C(F)(F)F)nc(NCC(=O)[O-])n1 ZINC000329015950 511967661 /nfs/dbraw/zinc/96/76/61/511967661.db2.gz NEIKWDUIXRJKDC-UHFFFAOYSA-N -1 0 374.750 2.850 40 0 FFABRM Cc1ccc(-n2c(=O)cc([O-])nc2SCC(=O)NC2CCCCC2)cc1 ZINC000408897580 513095665 /nfs/dbraw/zinc/09/56/65/513095665.db2.gz YOCYEGJXQWBGHH-UHFFFAOYSA-N -1 0 373.478 2.788 40 0 FFABRM O=C([O-])CCCCCN(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 ZINC000575421114 518218005 /nfs/dbraw/zinc/21/80/05/518218005.db2.gz NAGOSFAPNHIMLO-OAHLLOKOSA-N -1 0 373.902 2.974 40 0 FFABRM Cc1nc2sc3c([O-])n(-c4ccccc4)c(=O)c-3c(N)c2c(C)c1C ZINC000261526914 729650115 /nfs/dbraw/zinc/65/01/15/729650115.db2.gz PMFCPDCBNFFXCB-MRXNPFEDSA-N -1 0 351.431 2.724 40 0 FFABRM CC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc1 ZINC000004157146 204124241 /nfs/dbraw/zinc/12/42/41/204124241.db2.gz SFWQJLUQLRSSCF-OHFALNGGSA-N -1 0 357.406 2.961 40 0 FFABRM CCOC[C@H]1COc2c(Cl)c3c(cc2O1)[n-]cc(C(=O)OCC)c3=O ZINC000005385675 204207253 /nfs/dbraw/zinc/20/72/53/204207253.db2.gz AZOPNLGKZVSIIQ-VIFPVBQESA-N -1 0 367.785 2.535 40 0 in-man FFABRM CC(C)Cc1ccc2c(N)c3c(=O)n(-c4ccccc4)c([O-])c-3sc2n1 ZINC000008658577 204337882 /nfs/dbraw/zinc/33/78/82/204337882.db2.gz IADBZZBCFLFYBH-KRWDZBQOSA-N -1 0 365.458 2.998 40 0 FFABRM Cc1nc([N-]c2nc3ccccc3o2)nc(C)c1C(=O)NC[C@@H]1CCCO1 ZINC000010157618 204392285 /nfs/dbraw/zinc/39/22/85/204392285.db2.gz PFFOIDCNGRNQLW-ZDUSSCGKSA-N -1 0 367.409 2.887 40 0 FFABRM Cc1nc2cc([C@H]3CCCCN3C(=O)c3ccncc3)[n-]n2c(=O)c1C ZINC000012161474 204437736 /nfs/dbraw/zinc/43/77/36/204437736.db2.gz SCESWNPLCSOFMW-MRXNPFEDSA-N -1 0 351.410 2.814 40 0 FFABRM CC/C=C\C[C@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000043772458 205105563 /nfs/dbraw/zinc/10/55/63/205105563.db2.gz OYPPJMLKAYYWHH-YHMVMEQCSA-N -1 0 368.470 2.545 40 0 in-vitro FFABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cs1 ZINC000006681640 206203437 /nfs/dbraw/zinc/20/34/37/206203437.db2.gz UEAUEPLYNWHFOT-UHFFFAOYSA-N -1 0 352.437 2.501 40 0 FFABRM CC[C@H]1[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2ON1c1ccccc1 ZINC000105905769 206240907 /nfs/dbraw/zinc/24/09/07/206240907.db2.gz AJCJNWXPVDJBKE-RCCFBDPRSA-N -1 0 352.390 2.784 40 0 FFABRM C[C@H](NS(=O)(=O)c1ccc(NC2CC2)c(C(=O)[O-])c1)c1ccccc1 ZINC000217608763 206364565 /nfs/dbraw/zinc/36/45/65/206364565.db2.gz VILGHZKXFSQHJV-LBPRGKRZSA-N -1 0 360.435 2.999 40 0 FFABRM COc1ccc([C@@H]2[C@H](C(=O)[O-])[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000218124318 206367833 /nfs/dbraw/zinc/36/78/33/206367833.db2.gz SDTCKXBCZMBBHF-OWCLPIDISA-N -1 0 366.822 2.989 40 0 FFABRM Cc1cc([N-]c2nncs2)nc([C@@H]2CCCN(c3ncccn3)C2)n1 ZINC000072360049 136144844 /nfs/dbraw/zinc/14/48/44/136144844.db2.gz GVXYHZCTANWFKP-GFCCVEGCSA-N -1 0 354.443 2.554 40 0 FFABRM COc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)C)ccc1F ZINC000007361151 263350386 /nfs/dbraw/zinc/35/03/86/263350386.db2.gz LCWIXCCCEXGKJL-UHFFFAOYSA-N -1 0 366.414 2.773 40 0 FFABRM CCOc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OCC ZINC000409144801 263533513 /nfs/dbraw/zinc/53/35/13/263533513.db2.gz PYMLPPXELFFNOP-MDWZMJQESA-N -1 0 351.380 2.605 40 0 FFABRM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000032588370 506266981 /nfs/dbraw/zinc/26/69/81/506266981.db2.gz CEOHTJIJZKSTGE-UHFFFAOYSA-N -1 0 366.414 2.775 40 0 FFABRM COc1cc(OC)c(OC)cc1/C=C(\Sc1nnc(C)o1)C(=O)[O-] ZINC000007603732 506573163 /nfs/dbraw/zinc/57/31/63/506573163.db2.gz OGGJMRRKNOAWIA-MLPAPPSSSA-N -1 0 352.368 2.622 40 0 FFABRM CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cc(C)no4)C3)[n-]n2c1=O ZINC000012134741 506821148 /nfs/dbraw/zinc/82/11/48/506821148.db2.gz GTYSFLULHTVRCE-CYBMUJFWSA-N -1 0 369.425 2.622 40 0 FFABRM CCc1cc(C(=O)N2CCCC[C@@H]2c2cc3nc(C)cc(=O)n3[n-]2)on1 ZINC000012161206 506826357 /nfs/dbraw/zinc/82/63/57/506826357.db2.gz MFLCTMVOCMONGI-CQSZACIVSA-N -1 0 355.398 2.661 40 0 FFABRM COc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)ccc1OCC(=O)[O-] ZINC000016410982 507086792 /nfs/dbraw/zinc/08/67/92/507086792.db2.gz DJMLDZGFQYNVFO-SCNXCLFWSA-N -1 0 372.421 2.760 40 0 FFABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)NC(C)C)c1 ZINC000046346381 507121553 /nfs/dbraw/zinc/12/15/53/507121553.db2.gz RAXACVBCKMPSIV-UHFFFAOYSA-N -1 0 362.451 2.943 40 0 FFABRM COCc1[n-]n2c(nc(-c3cnn(C)c3)cc2=O)c1-c1ccc(OC)cc1 ZINC000019290742 507163067 /nfs/dbraw/zinc/16/30/67/507163067.db2.gz SWLNJZKEOGXDAL-UHFFFAOYSA-N -1 0 365.393 2.657 40 0 FFABRM CCOc1cccc(C(=O)NC(=S)Nc2ccc(O)c(C(=O)[O-])c2)c1 ZINC000020152652 507211749 /nfs/dbraw/zinc/21/17/49/507211749.db2.gz GHMXSSJDCVVRPS-UHFFFAOYSA-N -1 0 360.391 2.616 40 0 FFABRM CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@@H](O)CCCC(=O)[O-] ZINC000027647260 507673842 /nfs/dbraw/zinc/67/38/42/507673842.db2.gz ZZMKOZNTEJVKRY-OLOFOIPHSA-N -1 0 350.455 2.905 40 0 in-vitro FFABRM CCCOc1ccc(Br)cc1/C=C/C(=O)N[C@@H](C)C(=O)[O-] ZINC000062715825 507682544 /nfs/dbraw/zinc/68/25/44/507682544.db2.gz MVYBEUOJGSHXJI-QBBOHKLWSA-N -1 0 356.216 2.840 40 0 FFABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(-n3ccc(C)n3)cc2)c1 ZINC000028219924 507714698 /nfs/dbraw/zinc/71/46/98/507714698.db2.gz LQJKTPHYADOMGS-UHFFFAOYSA-N -1 0 373.434 2.999 40 0 FFABRM Cc1nnc([N-]c2cc([C@H]3CCCN3c3ncccn3)nc(C)n2)s1 ZINC000072360340 507780115 /nfs/dbraw/zinc/78/01/15/507780115.db2.gz ITLPEQGZWMJGAS-CYBMUJFWSA-N -1 0 354.443 2.820 40 0 FFABRM O=C([O-])C1=Nc2nc(SCc3ccccc3)nn2[C@H](c2cccnc2)C1 ZINC000102336030 508272220 /nfs/dbraw/zinc/27/22/20/508272220.db2.gz XTODIRKBYIOMGQ-HNNXBMFYSA-N -1 0 365.418 2.949 40 0 FFABRM COc1cccc([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c1 ZINC000223345572 509335122 /nfs/dbraw/zinc/33/51/22/509335122.db2.gz WMVVEFBDVWPRIK-UHFFFAOYSA-N -1 0 368.798 2.594 40 0 FFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(F)c(Cl)c2)cc1 ZINC000224862377 509360442 /nfs/dbraw/zinc/36/04/42/509360442.db2.gz BXDCLBWHSNTIHG-UHFFFAOYSA-N -1 0 373.789 2.768 40 0 FFABRM CSc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(F)cc2F)cc1 ZINC000224987387 509362160 /nfs/dbraw/zinc/36/21/60/509362160.db2.gz WWZWTQMWFTYQIQ-UHFFFAOYSA-N -1 0 373.402 2.967 40 0 FFABRM Cc1c(Cl)cccc1C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1ccccc1 ZINC000225159878 509366064 /nfs/dbraw/zinc/36/60/64/509366064.db2.gz CONBZLUSELFCOS-INIZCTEOSA-N -1 0 367.854 2.965 40 0 FFABRM Cc1cc(C)cc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 ZINC000225513182 509374869 /nfs/dbraw/zinc/37/48/69/509374869.db2.gz UOTIMHGTWRXNFY-UHFFFAOYSA-N -1 0 354.457 2.550 40 0 FFABRM Cc1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 ZINC000225867844 509391272 /nfs/dbraw/zinc/39/12/72/509391272.db2.gz ARODYZKGWUSJNQ-UHFFFAOYSA-N -1 0 354.457 2.550 40 0 FFABRM O=C([O-])C1CCN(C(=O)c2ccc(NC(=O)C[C@H]3C=CCC3)cc2)CC1 ZINC000238036981 509806020 /nfs/dbraw/zinc/80/60/20/509806020.db2.gz GBDZHQJPHVICLW-AWEZNQCLSA-N -1 0 356.422 2.918 40 0 FFABRM O=C([O-])c1nn(-c2ccc(Br)cc2)nc1N1CCCCC1 ZINC000256047233 509942814 /nfs/dbraw/zinc/94/28/14/509942814.db2.gz LGLCXLJXWJKOQB-UHFFFAOYSA-N -1 0 351.204 2.718 40 0 FFABRM CS(=O)(=O)N1CCC[C@@H](Cc2ccc(-c3ccc(C(=O)[O-])cc3)nc2)C1 ZINC000257306438 509977712 /nfs/dbraw/zinc/97/77/12/509977712.db2.gz SUHBKFLKIIICBV-HNNXBMFYSA-N -1 0 374.462 2.661 40 0 FFABRM Cc1ncsc1C(=O)Nc1cccc(C(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000262783870 510410716 /nfs/dbraw/zinc/41/07/16/510410716.db2.gz NPFGZBZVIWBXQJ-AWEZNQCLSA-N -1 0 373.434 2.783 40 0 FFABRM C[C@@H]1C[C@@H](C)[C@@H](C(=O)[N-]S(=O)(=O)c2ccc3ccccc3c2F)O1 ZINC000408499761 513081397 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ZINC000145552870 209381589 /nfs/dbraw/zinc/38/15/89/209381589.db2.gz KQBKAMLRHLUEOE-UHFFFAOYSA-N -1 0 353.371 2.812 40 0 FFABRM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101281777 209222762 /nfs/dbraw/zinc/22/27/62/209222762.db2.gz IEOLDSBHYKJJDA-MJBXVCDLSA-N -1 0 356.463 2.543 40 0 FFABRM CCOc1ccccc1N[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000101274924 209222750 /nfs/dbraw/zinc/22/27/50/209222750.db2.gz QSERDKYUAVLWGI-OAHLLOKOSA-N -1 0 354.362 2.528 40 0 FFABRM CCOC(=O)c1ccc(NC(=O)C([O-])=C2C(=O)Nc3ccccc32)cc1 ZINC000100216445 206690138 /nfs/dbraw/zinc/69/01/38/206690138.db2.gz RYXIMTWBTRDKET-FOCLMDBBSA-N -1 0 352.346 2.723 40 0 FFABRM COC(=O)c1cc(-c2ccc(N)cc2)c2c(=O)n(-c3ccccc3)nc-2[n-]1 ZINC000001591678 206889645 /nfs/dbraw/zinc/88/96/45/206889645.db2.gz MRIVXHAVLIFYCZ-UHFFFAOYSA-N -1 0 360.373 2.750 40 0 FFABRM CCC[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)C(=O)[O-] ZINC000004761920 207046845 /nfs/dbraw/zinc/04/68/45/207046845.db2.gz 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FFABRM CC(C)(C)c1nc(=NC(=O)N2CCO[C@@]3(CCc4ccccc43)C2)s[n-]1 ZINC000328841833 258122188 /nfs/dbraw/zinc/12/21/88/258122188.db2.gz ZUJOVVINTMQAET-IBGZPJMESA-N -1 0 372.494 2.963 40 0 FFABRM CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000001576114 506266569 /nfs/dbraw/zinc/26/65/69/506266569.db2.gz MUJSLBXYEJRINU-JKSUJKDBSA-N -1 0 364.442 2.553 40 0 FFABRM CCOC[C@@H]1COc2c(Cl)c3c(cc2O1)[n-]cc(C(=O)OCC)c3=O ZINC000001866283 506270528 /nfs/dbraw/zinc/27/05/28/506270528.db2.gz AZOPNLGKZVSIIQ-SECBINFHSA-N -1 0 367.785 2.535 40 0 in-man FFABRM COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000033751571 506363843 /nfs/dbraw/zinc/36/38/43/506363843.db2.gz UHVPBRKGMCUSBA-JMSVASOKSA-N -1 0 374.466 2.704 40 0 FFABRM Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1 ZINC000006715261 506500841 /nfs/dbraw/zinc/50/08/41/506500841.db2.gz RWTKUHLOASKEEP-BODMPHMZSA-N -1 0 374.868 2.820 40 0 FFABRM CCc1nnc(S/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)[O-])o1 ZINC000007508496 506567353 /nfs/dbraw/zinc/56/73/53/506567353.db2.gz JPWYAQUOUZYSPL-QPEQYQDCSA-N -1 0 366.395 2.876 40 0 FFABRM Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC2=O)cc1C ZINC000007928000 506602377 /nfs/dbraw/zinc/60/23/77/506602377.db2.gz LFLFEXVBTGBIEL-HNNXBMFYSA-N -1 0 352.390 2.993 40 0 FFABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(CCNC(C)=O)cc1 ZINC000055558246 506777842 /nfs/dbraw/zinc/77/78/42/506777842.db2.gz UHFQJMUSOVXZCB-UHFFFAOYSA-N -1 0 362.451 2.565 40 0 FFABRM CCc1cc(Br)ccc1NC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)[O-] ZINC000017075180 507115178 /nfs/dbraw/zinc/11/51/78/507115178.db2.gz VWFCAVRTTGYKGQ-RFGFWPKPSA-N -1 0 366.211 2.604 40 0 FFABRM COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000022609445 507300893 /nfs/dbraw/zinc/30/08/93/507300893.db2.gz UHVPBRKGMCUSBA-HUBLWGQQSA-N -1 0 374.466 2.704 40 0 FFABRM Cc1c2c(cc(=O)n1C[C@H]1CCCO1)[n-]n(-c1ccc(Cl)cc1)c2=O ZINC000059707481 507502437 /nfs/dbraw/zinc/50/24/37/507502437.db2.gz TYVAHMKIFNAQDF-CQSZACIVSA-N -1 0 359.813 2.621 40 0 FFABRM CCOc1ccc(Br)cc1/C=C/C(=O)NCCCC(=O)[O-] ZINC000062714767 507682637 /nfs/dbraw/zinc/68/26/37/507682637.db2.gz FXZHAHVEQJPGSU-VMPITWQZSA-N -1 0 356.216 2.842 40 0 FFABRM C[C@@H](O)[C@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000096125912 508207555 /nfs/dbraw/zinc/20/75/55/508207555.db2.gz YBKRZKSVPNEMQK-KZULUSFZSA-N -1 0 355.390 2.701 40 0 FFABRM CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCCOC(C)C ZINC000217510742 509269765 /nfs/dbraw/zinc/26/97/65/509269765.db2.gz BBFOVSBLLJJLEJ-ZDUSSCGKSA-N -1 0 372.487 2.689 40 0 FFABRM CCCCNc1ccc(S(=O)(=O)NCCCOC(C)C)cc1C(=O)[O-] ZINC000217644076 509271548 /nfs/dbraw/zinc/27/15/48/509271548.db2.gz NICUKIFRKYSFLR-UHFFFAOYSA-N -1 0 372.487 2.690 40 0 FFABRM CCCCc1ccc([N-]S(=O)(=O)c2nnc(NC(C)=O)s2)cc1 ZINC000222947165 509327065 /nfs/dbraw/zinc/32/70/65/509327065.db2.gz SVKVVCFJFHOHLP-UHFFFAOYSA-N -1 0 354.457 2.640 40 0 FFABRM COc1ccc(C(=O)[O-])cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224786696 509361173 /nfs/dbraw/zinc/36/11/73/509361173.db2.gz GJUHSTWOXKZJBU-UHFFFAOYSA-N -1 0 369.826 2.868 40 0 FFABRM Cc1ccc(C)c(C[C@H](C(=O)[O-])N(c2ccc(F)cc2)S(C)(=O)=O)c1 ZINC000225154595 509365894 /nfs/dbraw/zinc/36/58/94/509365894.db2.gz YFKBEYRHVDIMFA-QGZVFWFLSA-N -1 0 365.426 2.904 40 0 FFABRM Cc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c(C)c1 ZINC000225153193 509366168 /nfs/dbraw/zinc/36/61/68/509366168.db2.gz HKTSUBSRAULKRJ-UHFFFAOYSA-N -1 0 354.457 2.550 40 0 FFABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)N[C@H](C)c1ccc(Cl)cc1 ZINC000225876671 509391696 /nfs/dbraw/zinc/39/16/96/509391696.db2.gz MYTACTGKCRNJEE-MRVPVSSYSA-N -1 0 373.887 2.967 40 0 FFABRM O=C([O-])c1ccc(F)c(NC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)c1 ZINC000238152405 509826698 /nfs/dbraw/zinc/82/66/98/509826698.db2.gz CQRDZSNKPXOITB-UONOGXRCSA-N -1 0 362.401 2.891 40 0 FFABRM COc1cccc(-n2nc(C(=O)[O-])c(N3CC[C@@H](c4ccccc4)C3)n2)c1 ZINC000256048764 509942902 /nfs/dbraw/zinc/94/29/02/509942902.db2.gz WACIPZBLDOWTOU-OAHLLOKOSA-N -1 0 364.405 2.968 40 0 FFABRM Cc1cccc(-n2nc(C(=O)[O-])c(N3CCN(c4ccccc4)CC3)n2)c1 ZINC000256048091 509942972 /nfs/dbraw/zinc/94/29/72/509942972.db2.gz QSDDCPKFZYIVFG-UHFFFAOYSA-N -1 0 363.421 2.601 40 0 FFABRM CCn1c(C)nc2cc(C(=O)[N-]S(=O)(=O)c3ccc(F)cc3)ccc21 ZINC000257234642 509961713 /nfs/dbraw/zinc/96/17/13/509961713.db2.gz GUMPYQZUGSKTTJ-UHFFFAOYSA-N -1 0 361.398 2.622 40 0 FFABRM COCC[NH+]1CCC(Cc2cnc(-c3cccc(C(=O)[O-])c3)cn2)CC1 ZINC000257260649 509966463 /nfs/dbraw/zinc/96/64/63/509966463.db2.gz LDTICUIFULECBN-UHFFFAOYSA-N -1 0 355.438 2.743 40 0 FFABRM Cc1nc([C@H]2COCCN2Cc2c[nH]nc2-c2cccs2)cc(=O)[nH]1 ZINC000257285349 509972068 /nfs/dbraw/zinc/97/20/68/509972068.db2.gz PGRQNUBFNNBRSB-CQSZACIVSA-N -1 0 357.439 2.516 40 0 FFABRM O=C(CC1CCCC1)N1CC[C@H](c2ccnc([N-]c3ncccn3)n2)C1 ZINC000257303204 509974485 /nfs/dbraw/zinc/97/44/85/509974485.db2.gz SGFALMOSGJQUIP-HNNXBMFYSA-N -1 0 352.442 2.906 40 0 FFABRM CN([C@H](Cc1ccc(Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000260679378 509984039 /nfs/dbraw/zinc/98/40/39/509984039.db2.gz KNXNJXSCBOEIDN-OAHLLOKOSA-N -1 0 353.827 2.656 40 0 FFABRM C[C@H](Oc1cccc(F)c1)C(=O)N1C[C@@H](c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000262770431 510405705 /nfs/dbraw/zinc/40/57/05/510405705.db2.gz AIJFAHPKIQOYGL-DOPJRALCSA-N -1 0 357.381 2.920 40 0 FFABRM O=C([O-])CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)Cc2ccccc2)[C@H](O)C[C@@H]1O ZINC000299888228 511686789 /nfs/dbraw/zinc/68/67/89/511686789.db2.gz AVUYLHQSIMTBCQ-NBNKBFACSA-N -1 0 374.477 2.705 40 0 FFABRM Cc1ccc(Nc2cc(-c3cccnc3)nc(NCC(=O)[O-])n2)cc1Cl ZINC000328978407 511960537 /nfs/dbraw/zinc/96/05/37/511960537.db2.gz FYVYNZUAQBGLBO-UHFFFAOYSA-N -1 0 369.812 2.584 40 0 FFABRM CCc1ccc(/C=c2\sc3nc4ccc(C(=O)[O-])cc4n3c2=O)cc1 ZINC000408723686 513092797 /nfs/dbraw/zinc/09/27/97/513092797.db2.gz ZVVNSQDWUFNCSO-SXGWCWSVSA-N -1 0 350.399 2.718 40 0 FFABRM CCN1CCC[C@@]2(CN(Cc3ccc(C(=O)[O-])s3)CC(F)(F)C2)C1=O ZINC000306128809 571213553 /nfs/dbraw/zinc/21/35/53/571213553.db2.gz HLAFVVBZPAMTTK-MRXNPFEDSA-N -1 0 372.437 2.916 40 0 FFABRM Cc1nn(C)c(C)c1[C@@H](C)C(=O)N[C@@H](C(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000262042576 729658138 /nfs/dbraw/zinc/65/81/38/729658138.db2.gz AQGOQHBTPMEURS-ANRSDYALSA-N -1 0 367.808 2.875 40 0 FFABRM CC(C)c1ccc2c(N)c3c(=O)n(-c4ccccc4)c([O-])c-3sc2n1 ZINC000261526796 210007565 /nfs/dbraw/zinc/00/75/65/210007565.db2.gz LHEXJEXMJSNJEI-INIZCTEOSA-N -1 0 351.431 2.923 40 0 FFABRM CS(=O)(=O)N1CCC[C@@H](Cc2ccnc(-c3cccc(C(=O)[O-])c3)c2)C1 ZINC000257327814 210000378 /nfs/dbraw/zinc/00/03/78/210000378.db2.gz XCVPUQYAILFKRU-HNNXBMFYSA-N -1 0 374.462 2.661 40 0 FFABRM CS(=O)(=O)N1CCC[C@H](c2ccc(-c3ccc(C(=O)[O-])cc3)cn2)C1 ZINC000257230997 209969790 /nfs/dbraw/zinc/96/97/90/209969790.db2.gz GETHZNFHTGTLGU-INIZCTEOSA-N -1 0 360.435 2.586 40 0 FFABRM Cc1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 ZINC000225054536 209796493 /nfs/dbraw/zinc/79/64/93/209796493.db2.gz RXIAHFDPAQUMHN-UHFFFAOYSA-N -1 0 368.484 2.940 40 0 FFABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(Cl)cc2)s1 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ZINC000096296937 209887904 /nfs/dbraw/zinc/88/79/04/209887904.db2.gz SPUYIRVKNOIGMA-LLVKDONJSA-N -1 0 367.361 2.934 40 0 biogenic,in-vitro FFABRM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(Cl)cc21 ZINC000223343578 209755131 /nfs/dbraw/zinc/75/51/31/209755131.db2.gz JQUOYSFNNAWKPH-UHFFFAOYSA-N -1 0 356.762 2.725 40 0 FFABRM CSc1nc2n(n1)[C@@H](c1cccc(Br)c1)CC(C(=O)[O-])=N2 ZINC000102334233 209234372 /nfs/dbraw/zinc/23/43/72/209234372.db2.gz QMUCGKXSRNZGID-SNVBAGLBSA-N -1 0 367.228 2.746 40 0 FFABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(Cc2ccccc2Cl)CC1 ZINC000101783334 209230735 /nfs/dbraw/zinc/23/07/35/209230735.db2.gz CDSWKSKNKCKUKH-DACLVMHWSA-N -1 0 374.868 2.507 40 0 FFABRM Cc1[n-]n2c(nc3c(c2=O)CN(C(=O)c2ccncc2)C3)c1-c1ccccc1 ZINC000100215225 209210228 /nfs/dbraw/zinc/21/02/28/209210228.db2.gz BRGUHHVCMJUKKS-UHFFFAOYSA-N -1 0 371.400 2.961 40 0 FFABRM COc1cc(OC)cc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)[O-])c1 ZINC000079036808 208938010 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Cc1cc(Br)ccc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000013119516 506928035 /nfs/dbraw/zinc/92/80/35/506928035.db2.gz PDQQQTPWRPKBAS-RNJOBUHISA-N -1 0 354.200 2.574 40 0 FFABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)c1 ZINC000014221808 506980272 /nfs/dbraw/zinc/98/02/72/506980272.db2.gz QSBIUNISOBXLBY-UHFFFAOYSA-N -1 0 354.453 2.840 40 0 FFABRM COc1ccc(-c2nc3cc(N4C[C@H](C(=O)[O-])CC4=O)ccc3o2)cc1 ZINC000057327215 507239905 /nfs/dbraw/zinc/23/99/05/507239905.db2.gz PLAVTUONTDTAAH-GFCCVEGCSA-N -1 0 352.346 2.941 40 0 FFABRM CCCCC[C@@H](O)/C=C/[C@H]1OC(=O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027642797 507673913 /nfs/dbraw/zinc/67/39/13/507673913.db2.gz KJYIVXDPWBUJBQ-KIUOMDKCSA-N -1 0 368.470 2.978 40 0 in-vitro FFABRM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)c1 ZINC000063147282 507695488 /nfs/dbraw/zinc/69/54/88/507695488.db2.gz OZXMTPQSYUYEKR-UHFFFAOYSA-N -1 0 351.355 2.616 40 0 FFABRM COC(=O)c1cccc([N-]S(=O)(=O)c2cc(OC)ccc2OC)c1C ZINC000028249505 507716459 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CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]C2CCCCCC2)s1 ZINC000225191851 509367779 /nfs/dbraw/zinc/36/77/79/509367779.db2.gz AHNKXNGMAXJVTG-UHFFFAOYSA-N -1 0 360.505 2.524 40 0 FFABRM COc1ccc(CCN(CC(=O)[O-])C(=O)c2cccc(F)c2)cc1OC ZINC000225316831 509369068 /nfs/dbraw/zinc/36/90/68/509369068.db2.gz MMOROQXFOMQHKX-UHFFFAOYSA-N -1 0 361.369 2.612 40 0 FFABRM Cc1cc(C)nc([N-]c2nccnc2[C@@H]2CCCN2Cc2ccnn2C)n1 ZINC000257214339 509957183 /nfs/dbraw/zinc/95/71/83/509957183.db2.gz CLQJWJXNRKSFKP-INIZCTEOSA-N -1 0 364.457 2.698 40 0 FFABRM Cc1cc(=O)[nH]c([C@@H]2CN(C(=O)c3ccc4c(c3)CCCC4)CCO2)n1 ZINC000257280945 509970215 /nfs/dbraw/zinc/97/02/15/509970215.db2.gz ONAVBFWAXYYGPC-KRWDZBQOSA-N -1 0 353.422 2.583 40 0 FFABRM COCC(=O)N1CCC(c2cc(-c3ccc(C(=O)[O-])cc3)nc(C)n2)CC1 ZINC000257276386 509970639 /nfs/dbraw/zinc/97/06/39/509970639.db2.gz NTLWKLRPXVGOIE-UHFFFAOYSA-N -1 0 369.421 2.503 40 0 FFABRM O=C([O-])c1cccc(C(=O)Nc2ccc(O[C@H]3CCCC[C@@H]3O)cc2)n1 ZINC000261631885 510008543 /nfs/dbraw/zinc/00/85/43/510008543.db2.gz CWCLTJPDGOXACJ-IRXDYDNUSA-N -1 0 356.378 2.714 40 0 FFABRM Cc1cc(C)c(Nc2cc(-c3ccccn3)nc(NCC(=O)[O-])n2)c(C)c1 ZINC000328969942 511958076 /nfs/dbraw/zinc/95/80/76/511958076.db2.gz DGWGBMDRCBNUGE-UHFFFAOYSA-N -1 0 363.421 2.548 40 0 FFABRM O=C([O-])CNc1nc(Nc2cccc(Cl)c2)cc(-c2ccccc2)n1 ZINC000329009105 511967007 /nfs/dbraw/zinc/96/70/07/511967007.db2.gz LVUYRKRRFXXPHR-UHFFFAOYSA-N -1 0 354.797 2.881 40 0 FFABRM COc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCC[C@@H]1c1ccsc1 ZINC000391831866 512919385 /nfs/dbraw/zinc/91/93/85/512919385.db2.gz HDYKCKDXOPZRRL-CYBMUJFWSA-N -1 0 367.448 2.981 40 0 FFABRM O=C([N-]S(=O)(=O)C1CCC(C(F)(F)F)CC1)[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000408499289 513081319 /nfs/dbraw/zinc/08/13/19/513081319.db2.gz LUBHYONKHCYFLD-OTQSUOKKSA-N -1 0 353.406 2.990 40 0 FFABRM Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)cc1C ZINC000408643748 513090292 /nfs/dbraw/zinc/09/02/92/513090292.db2.gz RNELTFAMSZLTDN-HNNXBMFYSA-N -1 0 352.390 2.993 40 0 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ZINC000007342531 506554660 /nfs/dbraw/zinc/55/46/60/506554660.db2.gz AVLLYMQVRNXMCT-FLIBITNWSA-N -1 0 365.411 2.611 40 0 FFABRM CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)cc1 ZINC000007927981 506603000 /nfs/dbraw/zinc/60/30/00/506603000.db2.gz ALPXXEZBXQVDIM-CQSZACIVSA-N -1 0 368.389 2.775 40 0 FFABRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)ccc1OC(C)C ZINC000008477223 506654502 /nfs/dbraw/zinc/65/45/02/506654502.db2.gz ILXSNGUVBPYFBU-XNTDXEJSSA-N -1 0 372.421 2.887 40 0 FFABRM COc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000009265536 506688194 /nfs/dbraw/zinc/68/81/94/506688194.db2.gz WQCNGYOQHQJIDO-NTEUORMPSA-N -1 0 358.375 2.607 40 0 FFABRM COc1ccccc1[N-]S(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1 ZINC000010274246 506736317 /nfs/dbraw/zinc/73/63/17/506736317.db2.gz AFSAMEAKMHWGRZ-UHFFFAOYSA-N -1 0 358.419 2.954 40 0 FFABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000012200031 506834110 /nfs/dbraw/zinc/83/41/10/506834110.db2.gz LQPLXIMZXRGSTI-UHFFFAOYSA-N -1 0 374.418 2.540 40 0 FFABRM CC/C=C\C[C@@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027642855 507674037 /nfs/dbraw/zinc/67/40/37/507674037.db2.gz OYPPJMLKAYYWHH-WAFMDYGDSA-N -1 0 368.470 2.545 40 0 in-vitro FFABRM CCCCC[C@@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027642745 507674149 /nfs/dbraw/zinc/67/41/49/507674149.db2.gz XNRNNGPBEPRNAR-WWPQKZCSSA-N -1 0 370.486 2.769 40 0 in-vitro FFABRM CCn1c(=O)oc2cc(S(=O)(=O)[N-]c3nccs3)c(Cl)cc21 ZINC000223367240 509338424 /nfs/dbraw/zinc/33/84/24/509338424.db2.gz IRXKCTNUPCYKKH-UHFFFAOYSA-N -1 0 359.816 2.525 40 0 FFABRM CCc1ccccc1C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(C)cc1 ZINC000225156766 509366234 /nfs/dbraw/zinc/36/62/34/509366234.db2.gz PDTQFCQYTIWAAS-SFHVURJKSA-N -1 0 361.463 2.874 40 0 FFABRM O=C([O-])COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 ZINC000225560813 509376416 /nfs/dbraw/zinc/37/64/16/509376416.db2.gz YOVMBKKHDCTFJA-UHFFFAOYSA-N -1 0 355.390 2.837 40 0 FFABRM O=C([O-])c1ccc(Br)c(NS(=O)(=O)c2ccccc2)c1 ZINC000226354085 509397915 /nfs/dbraw/zinc/39/79/15/509397915.db2.gz NLFJEPLUARPRAK-UHFFFAOYSA-N -1 0 356.197 2.948 40 0 FFABRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(COC)C(=O)[O-])cc1 ZINC000242554682 509846102 /nfs/dbraw/zinc/84/61/02/509846102.db2.gz MTBBYHYKQKAOSG-QWFCFKBJSA-N -1 0 374.458 2.906 40 0 FFABRM COc1ccccc1-n1nc(C(=O)[O-])c(N2CC[C@H](c3ccccc3)C2)n1 ZINC000256047616 509942707 /nfs/dbraw/zinc/94/27/07/509942707.db2.gz NLIASAVBUPXFFA-HNNXBMFYSA-N -1 0 364.405 2.968 40 0 FFABRM O=C([O-])C[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1 ZINC000282111668 512078024 /nfs/dbraw/zinc/07/80/24/512078024.db2.gz YYGSZBNGFGIQLX-VIFPVBQESA-N -1 0 352.239 2.869 40 0 FFABRM Cc1cc2nc(C3CCN(C(=O)Cc4ccsc4)CC3)cc(=O)n2[n-]1 ZINC000257339699 534132230 /nfs/dbraw/zinc/13/22/30/534132230.db2.gz ZCVCZPOLIIPKFQ-UHFFFAOYSA-N -1 0 356.451 2.754 40 0 FFABRM CCCc1ccc2c(N)c3c(=O)n(-c4ccccc4)c([O-])c-3sc2n1 ZINC000261526625 528631798 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2.545 40 0 FFABRM CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027642804 211470094 /nfs/dbraw/zinc/47/00/94/211470094.db2.gz KJYIVXDPWBUJBQ-ZDDFUZLGSA-N -1 0 368.470 2.978 40 0 in-vitro FFABRM CC(=O)N1c2ccc(S(=O)(=O)[N-]c3ccnn3C(C)C)cc2C[C@@H]1C ZINC000019497828 211225203 /nfs/dbraw/zinc/22/52/03/211225203.db2.gz RTHOTJNJSKGPBE-LBPRGKRZSA-N -1 0 362.455 2.562 40 0 FFABRM Cc1ccc(-c2csc(NC(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)n2)s1 ZINC000017074901 211178060 /nfs/dbraw/zinc/17/80/60/211178060.db2.gz UNSHFKKSPVYQPC-YGNMPJRFSA-N -1 0 364.448 2.997 40 0 FFABRM Cc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@H]4CC[C@@H]3O4)n2)s1 ZINC000017074902 211177158 /nfs/dbraw/zinc/17/71/58/211177158.db2.gz UNSHFKKSPVYQPC-LFSVMHDDSA-N -1 0 364.448 2.997 40 0 FFABRM O=C([O-])CC[C@H]1NC[C@H](Cn2c3ccccc3c3ccccc32)OC1=O ZINC000009909418 210856030 /nfs/dbraw/zinc/85/60/30/210856030.db2.gz ZQPJDQNBRIQXIY-CZUORRHYSA-N -1 0 352.390 2.543 40 0 FFABRM O=C([O-])c1ccc(NC(=O)COc2ccc(Br)cc2)cc1O ZINC000020144186 220316595 /nfs/dbraw/zinc/31/65/95/220316595.db2.gz NXZDNTSRIJXAKX-UHFFFAOYSA-N -1 0 366.167 2.870 40 0 FFABRM O=C([O-])c1ccccc1[C@H]1SCC(=O)N1NC(=S)Nc1ccccc1 ZINC000001084220 210314754 /nfs/dbraw/zinc/31/47/54/210314754.db2.gz PUKJUBTVFYYZAW-OAHLLOKOSA-N -1 0 373.459 2.860 40 0 FFABRM Cc1ccc(OC[C@H](C)NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000067331065 221251757 /nfs/dbraw/zinc/25/17/57/221251757.db2.gz AWNPIHXEMLXCHC-AWEZNQCLSA-N -1 0 362.451 2.564 40 0 FFABRM O=C([O-])[C@@H]1CN(C(=O)c2ccc(Br)cc2)c2ccccc2O1 ZINC000013434585 132375056 /nfs/dbraw/zinc/37/50/56/132375056.db2.gz RPVVSTPUFDECIR-AWEZNQCLSA-N -1 0 362.179 2.942 40 0 FFABRM CCc1cc(=O)n2[n-]c(C3CCN(C(=O)c4c(C)noc4C)CC3)cc2n1 ZINC000100137538 222235955 /nfs/dbraw/zinc/23/59/55/222235955.db2.gz GXHSTFOSIQCSQW-UHFFFAOYSA-N -1 0 369.425 2.622 40 0 FFABRM Cc1nc2cc([C@H]3CCCCN3C(=O)c3ccccn3)[n-]n2c(=O)c1C ZINC000100727912 222250760 /nfs/dbraw/zinc/25/07/60/222250760.db2.gz QPCSOAJJCPMCTJ-MRXNPFEDSA-N -1 0 351.410 2.814 40 0 FFABRM CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000003791817 506349522 /nfs/dbraw/zinc/34/95/22/506349522.db2.gz SAKGBZWJAIABSY-SAMSIYEGSA-N -1 0 352.471 2.819 40 0 endogenous,in-man FFABRM CCCc1c(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2)nc1Cl ZINC000003848727 506349656 /nfs/dbraw/zinc/34/96/56/506349656.db2.gz RYDCSDISLMXIHY-UHFFFAOYSA-N -1 0 368.846 2.901 40 0 FFABRM COc1cc(OC)cc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)[O-])c1 ZINC000004241722 506366116 /nfs/dbraw/zinc/36/61/16/506366116.db2.gz RICGJYCLRORGII-LSDHHAIUSA-N -1 0 351.399 2.739 40 0 FFABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000035889645 506390303 /nfs/dbraw/zinc/39/03/03/506390303.db2.gz MHACSZDDSGFEPR-KXNHARMFSA-N -1 0 359.712 2.534 40 0 FFABRM CC/C=C/C[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000005761918 506455896 /nfs/dbraw/zinc/45/58/96/506455896.db2.gz OAHMLWQISGEXBB-LNMFIZCCSA-N -1 0 366.454 2.754 40 0 FFABRM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1C(C)C ZINC000006500642 506485849 /nfs/dbraw/zinc/48/58/49/506485849.db2.gz ORJVEGROQCDLCK-CXUHLZMHSA-N -1 0 355.394 2.941 40 0 FFABRM C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC1=O ZINC000007882100 506598496 /nfs/dbraw/zinc/59/84/96/506598496.db2.gz ANKICLIHIQFLKL-CZUORRHYSA-N -1 0 352.390 2.933 40 0 FFABRM CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)c4cscn4)C3)[n-]n2c1=O ZINC000012134711 506822240 /nfs/dbraw/zinc/82/22/40/506822240.db2.gz MZVWMRLREJWPFB-GFCCVEGCSA-N -1 0 371.466 2.782 40 0 FFABRM Cc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)Cc3ccc(F)cc3)cc2n1 ZINC000012337018 506852322 /nfs/dbraw/zinc/85/23/22/506852322.db2.gz RTMDEMLOIGCGGV-MRXNPFEDSA-N -1 0 354.385 2.789 40 0 FFABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000013320906 506938164 /nfs/dbraw/zinc/93/81/64/506938164.db2.gz DKMJOTIUFSZSNO-RMHZUWNSSA-N -1 0 362.857 2.736 40 0 FFABRM C[C@@H]1CC[C@]2(CO)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CC[C@H](CO)CCO ZINC000072320354 507776101 /nfs/dbraw/zinc/77/61/01/507776101.db2.gz VOCJFEUCJDTXSA-UPSZCFJUSA-N -1 0 354.487 2.593 40 0 biogenic,in-vitro FFABRM CC(C)(C)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)[O-] ZINC000217626054 509271970 /nfs/dbraw/zinc/27/19/70/509271970.db2.gz GSHNILPWIDEZOO-UHFFFAOYSA-N -1 0 352.412 2.667 40 0 FFABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2)s1 ZINC000223097990 509330052 /nfs/dbraw/zinc/33/00/52/509330052.db2.gz QESZKJQDIMZGSU-UHFFFAOYSA-N -1 0 374.447 2.900 40 0 FFABRM CCC[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000224272267 509354513 /nfs/dbraw/zinc/35/45/13/509354513.db2.gz ZUPSCOSBDSPRHK-NSHDSACASA-N -1 0 368.484 2.566 40 0 FFABRM CCc1cccc(C)c1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000224373767 509358144 /nfs/dbraw/zinc/35/81/44/509358144.db2.gz RAZXZIFRFRCLFB-UHFFFAOYSA-N -1 0 368.484 2.804 40 0 FFABRM CC(C)(C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000224641502 509359918 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364.423 2.632 40 0 FFABRM COc1cc(C(=O)[O-])c(N(C)S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000223390738 509338121 /nfs/dbraw/zinc/33/81/21/509338121.db2.gz PAFXTMSGBKRIIV-UHFFFAOYSA-N -1 0 365.407 2.536 40 0 FFABRM CCc1ccc([C@H](Nc2ccccc2)c2c([O-])[nH]c(=S)[nH]c2=O)cc1 ZINC000223812556 509349341 /nfs/dbraw/zinc/34/93/41/509349341.db2.gz MTPUKWWGYKVDJB-INIZCTEOSA-N -1 0 353.447 2.549 40 0 FFABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2c(c1)sc(=O)n2C ZINC000225067780 509364550 /nfs/dbraw/zinc/36/45/50/509364550.db2.gz HBNRYBOPQIXWPG-UHFFFAOYSA-N -1 0 368.411 2.549 40 0 FFABRM CCc1ccccc1C[C@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(C)cc1 ZINC000225156805 509365387 /nfs/dbraw/zinc/36/53/87/509365387.db2.gz PDTQFCQYTIWAAS-GOSISDBHSA-N -1 0 361.463 2.874 40 0 FFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)s1 ZINC000225805812 509390039 /nfs/dbraw/zinc/39/00/39/509390039.db2.gz JPRWTIKTXKZMEQ-UHFFFAOYSA-N -1 0 360.848 2.649 40 0 FFABRM CC(C)CNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCc1ccccc1 ZINC000217471276 519749623 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FFABRM COC(=O)c1cc(Br)c([O-])c(I)c1 ZINC000169796190 980154378 /nfs/dbraw/zinc/15/43/78/980154378.db2.gz BUNUMAWOXRRQKS-UHFFFAOYSA-N -1 0 356.941 2.546 40 0 FFABRM CCc1cc(N2C[C@@H](C(=O)[O-])CC2=O)cc(C)c1I ZINC000045889716 210189605 /nfs/dbraw/zinc/18/96/05/210189605.db2.gz USWPTZMIXUZPEH-JTQLQIEISA-N -1 0 373.190 2.600 40 0 FFABRM CC(C)(C)OC(=O)N1C[C@H](Oc2c(F)ccc(F)c2F)C[C@H]1C(=O)[O-] ZINC000039954213 210042389 /nfs/dbraw/zinc/04/23/89/210042389.db2.gz SUAHHQNAUDLRFG-KCJUWKMLSA-N -1 0 361.316 2.945 40 0 FFABRM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000225342791 222834762 /nfs/dbraw/zinc/83/47/62/222834762.db2.gz CBBKYNAJCGGEGS-UHFFFAOYSA-N -1 0 374.875 2.895 40 0 FFABRM Cc1cc(-c2cncc(C(=O)[O-])c2)nc([C@@H]2CCN(C(=O)C(C)(C)C)C2)n1 ZINC000257207463 223019630 /nfs/dbraw/zinc/01/96/30/223019630.db2.gz BHWRQBSGRDNTLA-CYBMUJFWSA-N -1 0 368.437 2.907 40 0 FFABRM CC(C)CC1C(=O)N=C(SCC(=O)Nc2cccc(F)c2)N=C1[O-] ZINC000013453799 220068517 /nfs/dbraw/zinc/06/85/17/220068517.db2.gz ZTQKRIDASKUBAB-UHFFFAOYSA-N -1 0 351.403 2.544 40 0 FFABRM CCC(=O)N1CCC[C@@](C[C@H]2CC(c3ccccc3C)=NO2)(C(=O)[O-])C1 ZINC000019498565 211226587 /nfs/dbraw/zinc/22/65/87/211226587.db2.gz LFQFJUKMPTYHPB-QRWLVFNGSA-N -1 0 358.438 2.982 40 0 FFABRM CCC(=O)N1CCC[C@](C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)[O-])C1 ZINC000019498550 211226340 /nfs/dbraw/zinc/22/63/40/211226340.db2.gz UGTDICJNNXQTNJ-OXQOHEQNSA-N -1 0 358.438 2.982 40 0 FFABRM COc1ccc(C(=O)C[C@@H](C(=O)[O-])c2ccc3c(c2)OCO3)cc1OC ZINC000001615073 210361439 /nfs/dbraw/zinc/36/14/39/210361439.db2.gz BCCFHQDEZSIZJK-CYBMUJFWSA-N -1 0 358.346 2.874 40 0 FFABRM CS(=O)(=O)N1CCC[C@H](Cc2cccnc2-c2ccc(C(=O)[O-])cc2)C1 ZINC000257290846 533389838 /nfs/dbraw/zinc/38/98/38/533389838.db2.gz QEPCZJXNBUCXQE-CQSZACIVSA-N -1 0 374.462 2.661 40 0 FFABRM CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCCC1 ZINC000217526686 132272058 /nfs/dbraw/zinc/27/20/58/132272058.db2.gz WPPGGXRYTWLPAX-ZDUSSCGKSA-N -1 0 354.472 2.842 40 0 FFABRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000013320904 132866809 /nfs/dbraw/zinc/86/68/09/132866809.db2.gz DKMJOTIUFSZSNO-UWWPHRKUSA-N -1 0 362.857 2.736 40 0 FFABRM CC(C)Cc1ccc2c(N)c3c(=O)n(-c4ccccc4)c([O-])c-3sc2n1 ZINC000102197335 222291449 /nfs/dbraw/zinc/29/14/49/222291449.db2.gz IADBZZBCFLFYBH-QGZVFWFLSA-N -1 0 365.458 2.998 40 0 FFABRM O=C([O-])CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000408607290 263481403 /nfs/dbraw/zinc/48/14/03/263481403.db2.gz KOGCLKHMDMDINW-INIZCTEOSA-N -1 0 360.385 2.783 40 0 FFABRM CCCc1cc(C(N)=O)c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])s1 ZINC000035898005 506389942 /nfs/dbraw/zinc/38/99/42/506389942.db2.gz XOEWKCSFZZAOHN-OAACRXHESA-N -1 0 362.451 2.651 40 0 FFABRM COc1ccccc1C[C@H](CC(=O)[O-])C(=O)Nc1c(OC)cccc1OC ZINC000005559134 506447261 /nfs/dbraw/zinc/44/72/61/506447261.db2.gz IRAZPIQOPCLNMV-CQSZACIVSA-N -1 0 373.405 2.985 40 0 FFABRM CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)NC1CCCCC1)C(=O)[O-] ZINC000005633073 506451836 /nfs/dbraw/zinc/45/18/36/506451836.db2.gz ZSFMDXILUWOWQG-HZPDHXFCSA-N -1 0 369.506 2.649 40 0 FFABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(C)C)cc1 ZINC000006326387 506477764 /nfs/dbraw/zinc/47/77/64/506477764.db2.gz TXQGOZBUWPRQIK-UHFFFAOYSA-N -1 0 362.451 2.882 40 0 FFABRM Nc1nc([O-])c(Cc2c[nH]c3ccccc23)n1C(=O)OCc1ccccc1 ZINC000006575076 506489531 /nfs/dbraw/zinc/48/95/31/506489531.db2.gz IJCVNIZXCWRNKZ-KRWDZBQOSA-N -1 0 362.389 2.573 40 0 FFABRM C[C@H](O)c1ccc(CCOc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc1 ZINC000006713959 506499363 /nfs/dbraw/zinc/49/93/63/506499363.db2.gz OXVFDZYQLGRLCD-YVEFUNNKSA-N -1 0 372.446 2.651 40 0 in-vitro FFABRM CC(C)C[C@@H](NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000006762419 506503949 /nfs/dbraw/zinc/50/39/49/506503949.db2.gz QDIGQGJGJRNAHT-CVEARBPZSA-N -1 0 363.458 2.838 40 0 FFABRM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3OC)C2=O)cc1 ZINC000008116210 506624416 /nfs/dbraw/zinc/62/44/16/506624416.db2.gz XRRILKBASFPMEN-SDNWHVSQSA-N -1 0 368.414 2.535 40 0 FFABRM COc1ccc(-n2nc(C(=O)[O-])c(/C=C/c3ccco3)c(C#N)c2=O)cc1 ZINC000008159427 506626978 /nfs/dbraw/zinc/62/69/78/506626978.db2.gz TZBLQTLAOLTSND-CMDGGOBGSA-N -1 0 363.329 2.574 40 0 FFABRM COc1ccc(OC)c(NC(=O)c2ccc(NC(=O)/C=C\C(=O)[O-])cc2)c1 ZINC000008434606 506651137 /nfs/dbraw/zinc/65/11/37/506651137.db2.gz KDGZZLQBGKPYCK-KTKRTIGZSA-N -1 0 370.361 2.535 40 0 FFABRM Cc1ncsc1C(=O)N1CCCC[C@@H]1c1cc2nc(C)cc(=O)n2[n-]1 ZINC000012161100 506825534 /nfs/dbraw/zinc/82/55/34/506825534.db2.gz YETZKBWIVMCWEQ-CYBMUJFWSA-N -1 0 357.439 2.876 40 0 FFABRM CCOc1ccc(-c2nc(N3CCOCC3)sc2CC(=O)[O-])c(C)c1 ZINC000095097215 508173161 /nfs/dbraw/zinc/17/31/61/508173161.db2.gz XJPUJZFNFRLTOC-UHFFFAOYSA-N -1 0 362.451 2.981 40 0 FFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)s1 ZINC000223176488 509330604 /nfs/dbraw/zinc/33/06/04/509330604.db2.gz RTBKGQWXEOWLEQ-UHFFFAOYSA-N -1 0 360.848 2.649 40 0 FFABRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2CC)cc1 ZINC000224580656 509360057 /nfs/dbraw/zinc/36/00/57/509360057.db2.gz FLFADVVFNUTCFE-UHFFFAOYSA-N -1 0 363.435 2.928 40 0 FFABRM COc1ccccc1C(=O)NC(=S)Nc1cccc(/C=C/C(=O)[O-])c1 ZINC000226323198 509398276 /nfs/dbraw/zinc/39/82/76/509398276.db2.gz WPOCTQOFVWHEHR-MDZDMXLPSA-N -1 0 356.403 2.920 40 0 FFABRM COc1ccccc1N1CC[C@@H](NC(=O)c2cc(F)c(F)c([O-])c2F)C1 ZINC000183118357 509607894 /nfs/dbraw/zinc/60/78/94/509607894.db2.gz QLWZGKAFFMIRMP-SNVBAGLBSA-N -1 0 366.339 2.827 40 0 FFABRM CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1OCC(=O)[O-] ZINC000409078065 513098376 /nfs/dbraw/zinc/09/83/76/513098376.db2.gz GKYXCKOIFVTFJL-PTNGSMBKSA-N -1 0 374.462 2.883 40 0 FFABRM O=C([O-])COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000409166315 513099219 /nfs/dbraw/zinc/09/92/19/513099219.db2.gz DJRWSJQZMPCMNB-OQLLNIDSSA-N -1 0 372.764 2.901 40 0 FFABRM Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccco1 ZINC000409349658 513101705 /nfs/dbraw/zinc/10/17/05/513101705.db2.gz VUYYTGNZEAZPPE-UHFFFAOYSA-N -1 0 358.379 2.504 40 0 FFABRM CCN(CC)C(=O)COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 ZINC000575410994 518215270 /nfs/dbraw/zinc/21/52/70/518215270.db2.gz SNLYZWIGPRCCFS-UHFFFAOYSA-N -1 0 351.406 2.837 40 0 FFABRM O=C([O-])COc1cccc(C(=O)N2CC3(CCOCC3)[C@@H]3CCC[C@@H]32)c1 ZINC000564214950 518354237 /nfs/dbraw/zinc/35/42/37/518354237.db2.gz RVUWWZXZDGHDRV-SJORKVTESA-N -1 0 359.422 2.571 40 0 FFABRM CCCNc1ccc(S(=O)(=O)NCCc2ccccc2)cc1C(=O)[O-] ZINC000217613921 520166852 /nfs/dbraw/zinc/16/68/52/520166852.db2.gz TTXQWXOTVKIDHO-UHFFFAOYSA-N -1 0 362.451 2.728 40 0 FFABRM C[C@H](NC(=O)c1ccc2c(c1)CCOC2)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000659158755 571163987 /nfs/dbraw/zinc/16/39/87/571163987.db2.gz FMGMNWPEGHCJLL-IFXJQAMLSA-N -1 0 353.418 2.821 40 0 FFABRM Cc1cccc(C[C@H](C(=O)[O-])N(c2ccc(F)cc2)S(C)(=O)=O)c1 ZINC000225153301 222829905 /nfs/dbraw/zinc/82/99/05/222829905.db2.gz DSEVJIBJEBMCRY-MRXNPFEDSA-N -1 0 351.399 2.596 40 0 FFABRM Cc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1C ZINC000225530600 222848593 /nfs/dbraw/zinc/84/85/93/222848593.db2.gz OPAGFZOWRDZUOH-UHFFFAOYSA-N -1 0 354.457 2.550 40 0 FFABRM Cc1noc(C)c1-c1cc(C)nc([C@@H]2CCCCN2C(=O)CCC(=O)[O-])n1 ZINC000257297690 223056464 /nfs/dbraw/zinc/05/64/64/223056464.db2.gz RIMSAYFOBPPQJG-HNNXBMFYSA-N -1 0 372.425 2.975 40 0 FFABRM CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000012495519 220000881 /nfs/dbraw/zinc/00/08/81/220000881.db2.gz SAKGBZWJAIABSY-PJCXKLBTSA-N -1 0 352.471 2.819 40 0 endogenous,in-man FFABRM Cn1c2nnc(CSc3ccccc3C(=O)[O-])n2c2ccccc2c1=O ZINC000012563936 220008528 /nfs/dbraw/zinc/00/85/28/220008528.db2.gz LRHPHQLQPAWOMQ-UHFFFAOYSA-N -1 0 366.402 2.572 40 0 FFABRM CCC(=O)N1CCC[C@@](C[C@@H]2CC(c3ccccc3C)=NO2)(C(=O)[O-])C1 ZINC000019498563 220264096 /nfs/dbraw/zinc/26/40/96/220264096.db2.gz LFQFJUKMPTYHPB-YWZLYKJASA-N -1 0 358.438 2.982 40 0 FFABRM CCn1c2ccccc2nc1[N-]S(=O)(=O)c1cn(C(F)F)nc1C ZINC000019524429 220265364 /nfs/dbraw/zinc/26/53/64/220265364.db2.gz RELVJGJHFOVINT-UHFFFAOYSA-N -1 0 355.370 2.757 40 0 FFABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC ZINC000019936791 220306753 /nfs/dbraw/zinc/30/67/53/220306753.db2.gz FQELVTULALHROC-UHFFFAOYSA-N -1 0 362.407 2.814 40 0 FFABRM CC/C=C\C[C@@H](O)/C=C/[C@H]1OC(=O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027642882 220542277 /nfs/dbraw/zinc/54/22/77/220542277.db2.gz OAHMLWQISGEXBB-HBUIZNLBSA-N -1 0 366.454 2.754 40 0 in-vitro FFABRM CC(=O)N[C@@H](CCSC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)[O-] ZINC000038825822 220857584 /nfs/dbraw/zinc/85/75/84/220857584.db2.gz FPCXDWYBOVVFFE-ZDUSSCGKSA-N -1 0 373.858 2.737 40 0 in-man FFABRM CCCCCC(=O)N1[C@H](C(=O)[O-])COC12CC[NH+](Cc1ccccc1)CC2 ZINC000071980592 221393706 /nfs/dbraw/zinc/39/37/06/221393706.db2.gz YPABCNLQVDYANL-SFHVURJKSA-N -1 0 374.481 2.871 40 0 FFABRM CCC(CC)C(=O)N1[C@@H](C(=O)[O-])COC12CC[NH+](Cc1ccccc1)CC2 ZINC000071980671 221394189 /nfs/dbraw/zinc/39/41/89/221394189.db2.gz PQYFOXWZQNCLRQ-GOSISDBHSA-N -1 0 374.481 2.727 40 0 FFABRM O=C([O-])c1ccc(CN2CCOC[C@H]2c2nc(-c3ccncc3)c[nH]2)cc1 ZINC000072322063 221465877 /nfs/dbraw/zinc/46/58/77/221465877.db2.gz WARZTQCZEPPREJ-SFHVURJKSA-N -1 0 364.405 2.743 40 0 biogenic,in-vitro FFABRM CCc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)[C@@H]3CCC[C@H](OC)C3)cc2n1 ZINC000100139045 222237332 /nfs/dbraw/zinc/23/73/32/222237332.db2.gz BRXVBFBOPOMHLH-KMFMINBZSA-N -1 0 372.469 2.866 40 0 FFABRM Cc1ccccc1N1C(=O)[C@H]2C(C(=O)c3ccc(Cl)cc3)=NOC2=C1[O-] ZINC000104819103 222361508 /nfs/dbraw/zinc/36/15/08/222361508.db2.gz NIXFTLRNPKZKDC-YOEHRIQHSA-N -1 0 368.776 2.776 40 0 FFABRM CCc1cc(C(=O)OC)c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1 ZINC000004614893 263335120 /nfs/dbraw/zinc/33/51/20/263335120.db2.gz LZPGYNMKRPCZBQ-PSJXJDHFSA-N -1 0 351.424 2.783 40 0 FFABRM CCOC(=O)c1sc2ncn(Cc3ccc(C(=O)[O-])cc3)c(=O)c2c1C ZINC000005414361 263341020 /nfs/dbraw/zinc/34/10/20/263341020.db2.gz BSLDWPHJVCGQTQ-UHFFFAOYSA-N -1 0 372.402 2.690 40 0 FFABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000008279154 263353561 /nfs/dbraw/zinc/35/35/61/263353561.db2.gz CHLKPZFJQNJVPS-AWEZNQCLSA-N -1 0 369.295 2.717 40 0 FFABRM O=S(=O)([O-])c1cccc2c(NCn3nnc4ccccc43)cccc21 ZINC000003115013 506310439 /nfs/dbraw/zinc/31/04/39/506310439.db2.gz JLCWPZRWLRZSSV-UHFFFAOYSA-N -1 0 354.391 2.901 40 0 FFABRM COc1cc(=O)c2c([O-])cc(-c3cc(OC)c(O)c(OC)c3OC)oc-2c1 ZINC000004716513 506390077 /nfs/dbraw/zinc/39/00/77/506390077.db2.gz ZVQFOARRJUYDDR-UHFFFAOYSA-N -1 0 374.345 2.906 40 0 FFABRM O=C([O-])CC(=O)N=c1snc(Nc2ccccc2)n1-c1ccccc1 ZINC000005593508 506449690 /nfs/dbraw/zinc/44/96/90/506449690.db2.gz VIOFCRNPODHVGL-HTXNQAPBSA-N -1 0 354.391 2.579 40 0 FFABRM CCc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)[O-])cc1 ZINC000005877740 506459271 /nfs/dbraw/zinc/45/92/71/506459271.db2.gz YNWXPEZADDBXTC-UHFFFAOYSA-N -1 0 358.419 2.839 40 0 FFABRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000006185937 506471418 /nfs/dbraw/zinc/47/14/18/506471418.db2.gz KHTZWSKOFHAFPO-LFIBNONCSA-N -1 0 352.346 2.506 40 0 FFABRM Cc1cc(Br)ccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000006731098 506500253 /nfs/dbraw/zinc/50/02/53/506500253.db2.gz PDQQQTPWRPKBAS-VOAKCMCISA-N -1 0 354.200 2.574 40 0 FFABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc3c(c2)OCCCO3)c1 ZINC000007054685 506531387 /nfs/dbraw/zinc/53/13/87/506531387.db2.gz ZAMIDKRNTREDMO-UHFFFAOYSA-N -1 0 365.407 2.666 40 0 FFABRM CCc1nc(SC(=Cc2c(OC)cc(OC)cc2OC)C(=O)[O-])n[nH]1 ZINC000007342532 506554886 /nfs/dbraw/zinc/55/48/86/506554886.db2.gz OXEVZYULXFYZEG-JYRVWZFOSA-N -1 0 365.411 2.611 40 0 FFABRM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000008477257 506654579 /nfs/dbraw/zinc/65/45/79/506654579.db2.gz VVBJNWLHTYJHNO-RVDMUPIBSA-N -1 0 372.421 2.888 40 0 FFABRM Cc1nc([N-]c2nc3ccccc3o2)ncc1C(=O)NC[C@H]1CCCO1 ZINC000010157585 506730874 /nfs/dbraw/zinc/73/08/74/506730874.db2.gz RDZPELVWARCMLQ-GFCCVEGCSA-N -1 0 353.382 2.579 40 0 FFABRM CC/C=C\C[C@@H](O)/C=C/[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000043772460 506777274 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2.548 40 0 FFABRM CC(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccccc1 ZINC000217417272 509270187 /nfs/dbraw/zinc/27/01/87/509270187.db2.gz RKBOAMRTXULEIU-UHFFFAOYSA-N -1 0 362.451 2.726 40 0 FFABRM CCSc1nnc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)s1 ZINC000223630777 509343837 /nfs/dbraw/zinc/34/38/37/509343837.db2.gz PIERSPYPEIPFDM-UHFFFAOYSA-N -1 0 373.481 2.546 40 0 FFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2F)cc1Cl ZINC000224957497 509362408 /nfs/dbraw/zinc/36/24/08/509362408.db2.gz DVHHMIYSABAWDN-UHFFFAOYSA-N -1 0 373.789 2.768 40 0 FFABRM CC(C)Oc1ccc(N(CC(=O)[O-])S(=O)(=O)c2cccs2)cc1 ZINC000225142620 509366260 /nfs/dbraw/zinc/36/62/60/509366260.db2.gz VEGMGAPTLSKYCM-UHFFFAOYSA-N -1 0 355.437 2.815 40 0 FFABRM COc1cccc(-n2nc(C(=O)[O-])c(N3CC[C@H](c4ccccc4)C3)n2)c1 ZINC000256048763 509942843 /nfs/dbraw/zinc/94/28/43/509942843.db2.gz WACIPZBLDOWTOU-HNNXBMFYSA-N -1 0 364.405 2.968 40 0 FFABRM CC(C)n1ncc2cc(C(=O)NC[C@H](C(=O)[O-])c3ccccc3)cnc21 ZINC000262463360 510288519 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FFABRM CCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)[O-] ZINC000217706515 520322481 /nfs/dbraw/zinc/32/24/81/520322481.db2.gz PQTIWBQDHGRIQV-UHFFFAOYSA-N -1 0 352.456 2.985 40 0 FFABRM COC[C@]1(C(=O)[O-])[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218051422 222676070 /nfs/dbraw/zinc/67/60/70/222676070.db2.gz JPICHKGYHZYYRI-AOIWGVFYSA-N -1 0 360.431 2.652 40 0 FFABRM CCC[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000223170890 222767879 /nfs/dbraw/zinc/76/78/79/222767879.db2.gz DUHUHNRJBVSCSV-LLVKDONJSA-N -1 0 368.484 2.566 40 0 FFABRM Cc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(=O)[O-])ccc12 ZINC000000798334 219322940 /nfs/dbraw/zinc/32/29/40/219322940.db2.gz GPHJQDKXLYHCQR-UHFFFAOYSA-N -1 0 353.330 2.817 40 0 FFABRM O=C([O-])[C@@H]1[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000006725469 219762680 /nfs/dbraw/zinc/76/26/80/219762680.db2.gz WXARGYIITZDDHS-RUYKILAVSA-N -1 0 368.477 2.591 40 0 FFABRM COCC(=O)N1CCCC[C@H]1c1nc(C)cc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000257325800 223066854 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FFABRM CS(=O)(=O)N1CCC[C@H](Cc2ccnc(-c3ccc(C(=O)[O-])cc3)c2)C1 ZINC000257208958 533389276 /nfs/dbraw/zinc/38/92/76/533389276.db2.gz BOHALYDKLPWZFG-OAHLLOKOSA-N -1 0 374.462 2.661 40 0 FFABRM COc1ccc(-c2noc([C@@H](C)NC(=O)C3CCOCC3)c2C(=O)[O-])cc1 ZINC000096296939 222112409 /nfs/dbraw/zinc/11/24/09/222112409.db2.gz URNANNRJYDABGY-LLVKDONJSA-N -1 0 374.393 2.652 40 0 biogenic,in-vitro FFABRM Cc1nc(C)c(C(=O)N2CCC[C@@H](c3cc4nc(C)cc(=O)n4[n-]3)C2)s1 ZINC000100137857 222237121 /nfs/dbraw/zinc/23/71/21/222237121.db2.gz YCVFGHPXVWONQF-CYBMUJFWSA-N -1 0 371.466 2.836 40 0 FFABRM CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000409148807 263534643 /nfs/dbraw/zinc/53/46/43/263534643.db2.gz RYXMEYJHGYWMLS-WWNSAXIVSA-N -1 0 365.407 2.993 40 0 FFABRM CCc1c(C)nc(NC(=O)[N-]S(=O)(=O)c2cccs2)nc1Cl ZINC000003848425 506349946 /nfs/dbraw/zinc/34/99/46/506349946.db2.gz MZQKHOFYPIOCET-UHFFFAOYSA-N -1 0 360.848 2.573 40 0 FFABRM CC1C(=O)N=C(SCC(=O)Nc2ccccc2C(F)(F)F)N=C1[O-] ZINC000035315937 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CCCCc1cc(=O)oc2c(C)c([O-])c(-c3ccn4nnnc4n3)cc12 ZINC000011866513 506799726 /nfs/dbraw/zinc/79/97/26/506799726.db2.gz GGWPYJFHSPROBU-UHFFFAOYSA-N -1 0 351.366 2.649 40 0 FFABRM Cc1nc2cc([C@H]3CCCCN3C(=O)c3cscn3)[n-]n2c(=O)c1C ZINC000012161514 506827759 /nfs/dbraw/zinc/82/77/59/506827759.db2.gz QYGRWLWQCTVUAJ-CQSZACIVSA-N -1 0 357.439 2.876 40 0 FFABRM Cc1nc2cc([C@H]3CCCCN3C(=O)CCc3ccno3)[n-]n2c(=O)c1C ZINC000012337824 506853532 /nfs/dbraw/zinc/85/35/32/506853532.db2.gz URQSQCWFNXJVMJ-MRXNPFEDSA-N -1 0 369.425 2.726 40 0 FFABRM CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(C(=O)[O-])c2)cc1 ZINC000020152805 507212798 /nfs/dbraw/zinc/21/27/98/507212798.db2.gz AWHSSKMRWQCUHR-UHFFFAOYSA-N -1 0 374.418 2.924 40 0 FFABRM O=C([O-])[C@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)C2CC2)C1 ZINC000072395052 507782174 /nfs/dbraw/zinc/78/21/74/507782174.db2.gz MMRYYFLKMUYYRV-FQEVSTJZSA-N -1 0 354.406 2.988 40 0 FFABRM CCOc1ccc(-c2nc(N3CCN(C)CC3)sc2CC(=O)[O-])cc1 ZINC000095097200 508173283 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Cc1cc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c(C)c1 ZINC000224440322 509357781 /nfs/dbraw/zinc/35/77/81/509357781.db2.gz FZKNSBJNMZZFNQ-UHFFFAOYSA-N -1 0 368.484 2.859 40 0 FFABRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(CC)cc2)cc1 ZINC000224590743 509359041 /nfs/dbraw/zinc/35/90/41/509359041.db2.gz UJDMZIVUDSYTSG-UHFFFAOYSA-N -1 0 363.435 2.928 40 0 FFABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccccc3)s2)cc1 ZINC000225176547 509365324 /nfs/dbraw/zinc/36/53/24/509365324.db2.gz CLIHGQPSNSXQQG-UHFFFAOYSA-N -1 0 374.447 2.900 40 0 FFABRM CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000225158847 509365830 /nfs/dbraw/zinc/36/58/30/509365830.db2.gz GANYGIVYXBCZEY-HNNXBMFYSA-N -1 0 371.817 2.941 40 0 FFABRM Cc1ccc(C[C@H](C(=O)[O-])N(c2ccc(F)cc2)S(C)(=O)=O)cc1C ZINC000225155908 509365863 /nfs/dbraw/zinc/36/58/63/509365863.db2.gz JEWQSUWFFUMIOM-QGZVFWFLSA-N -1 0 365.426 2.904 40 0 FFABRM O=S(=O)(Cc1c(F)cccc1Cl)NC[C@@H]1COc2ccccc2O1 ZINC000225258107 509369134 /nfs/dbraw/zinc/36/91/34/509369134.db2.gz MWDKGQPIUCNWBW-LLVKDONJSA-N -1 0 371.817 2.739 40 0 FFABRM CCc1cc(Br)ccc1NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@H]2C=C[C@@H]1O2 ZINC000225788630 509387141 /nfs/dbraw/zinc/38/71/41/509387141.db2.gz VWFCAVRTTGYKGQ-DGAVXFQQSA-N -1 0 366.211 2.604 40 0 FFABRM CN(Cc1cnn(C)c1)[C@H](C(=O)[O-])c1ccc(Br)cc1F ZINC000515660001 517440692 /nfs/dbraw/zinc/44/06/92/517440692.db2.gz HXHXEKSNSONBMQ-ZDUSSCGKSA-N -1 0 356.195 2.579 40 0 FFABRM Cc1nc2sc3c([O-])n(-c4ccccc4)c(=O)c-3c(N)c2c(C)c1C ZINC000261526913 534620451 /nfs/dbraw/zinc/62/04/51/534620451.db2.gz PMFCPDCBNFFXCB-INIZCTEOSA-N -1 0 351.431 2.724 40 0 FFABRM CC(C)(C)OC(=O)N1CC[C@@](C)(O)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257278567 526418198 /nfs/dbraw/zinc/41/81/98/526418198.db2.gz OCTXTAXENTZURP-RDTXWAMCSA-N -1 0 351.399 2.524 40 0 FFABRM Cc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 ZINC000225110054 571015371 /nfs/dbraw/zinc/01/53/71/571015371.db2.gz OKGNSZHMIVDLTQ-UHFFFAOYSA-N -1 0 374.447 2.900 40 0 FFABRM CCc1cc(C(=O)N2CCCC[C@H]2c2cc(=O)n3[n-]c(C)cc3n2)no1 ZINC000257270548 529511978 /nfs/dbraw/zinc/51/19/78/529511978.db2.gz MUROMFNAWMOVLH-HNNXBMFYSA-N -1 0 355.398 2.661 40 0 FFABRM CCCCCNc1ccc(S(=O)(=O)NCCCOCC)cc1C(=O)[O-] ZINC000217643216 222673733 /nfs/dbraw/zinc/67/37/33/222673733.db2.gz GYVDDMGNGNECHP-UHFFFAOYSA-N -1 0 372.487 2.692 40 0 FFABRM Cc1cc(C)nc([N-]c2nccnc2[C@H]2CCCN2Cc2ccnn2C)n1 ZINC000257214340 223024428 /nfs/dbraw/zinc/02/44/28/223024428.db2.gz CLQJWJXNRKSFKP-MRXNPFEDSA-N -1 0 364.457 2.698 40 0 FFABRM Nc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2)n1 ZINC000257220563 223025674 /nfs/dbraw/zinc/02/56/74/223025674.db2.gz DLFLDYQKIHSQDA-UHFFFAOYSA-N -1 0 350.378 2.616 40 0 FFABRM Cc1nc([N-]c2nncs2)cc([C@H]2CCCCN2Cc2c[nH]cn2)n1 ZINC000257299914 223056700 /nfs/dbraw/zinc/05/67/00/223056700.db2.gz RSDSUPWRVSVSLW-CQSZACIVSA-N -1 0 356.459 2.830 40 0 FFABRM Cc1cc(C)nc([N-]c2nccnc2[C@H]2CCCN2Cc2cc[nH]n2)n1 ZINC000257337437 223070802 /nfs/dbraw/zinc/07/08/02/223070802.db2.gz YSTMZWLKGUNRCZ-OAHLLOKOSA-N -1 0 350.430 2.687 40 0 FFABRM Cc1ccc(Nc2cc(-c3ccncc3)nc(NCC(=O)[O-])n2)c(Cl)c1 ZINC000328982228 223128509 /nfs/dbraw/zinc/12/85/09/223128509.db2.gz GYSFSBNGQKNRAG-UHFFFAOYSA-N -1 0 369.812 2.584 40 0 FFABRM Cc1nnsc1C(=O)N1CCCC[C@@H]1c1cc2nc(C)c(C)c(=O)n2[n-]1 ZINC000012161517 219962846 /nfs/dbraw/zinc/96/28/46/219962846.db2.gz RNIOSMLLPMGUPF-CYBMUJFWSA-N -1 0 372.454 2.579 40 0 FFABRM CCn1cc(CN2CCc3c(nc4cc(C(C)(C)C)[n-]n4c3=O)C2)cn1 ZINC000019524993 220265853 /nfs/dbraw/zinc/26/58/53/220265853.db2.gz QCXBCGKQPJQXDQ-UHFFFAOYSA-N -1 0 354.458 2.507 40 0 FFABRM CCn1c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2oc1=O ZINC000019936800 220306915 /nfs/dbraw/zinc/30/69/15/220306915.db2.gz JFIHUAXDCJGOLG-UHFFFAOYSA-N -1 0 362.407 2.732 40 0 FFABRM C[C@@H]1CCc2nc3sc(C(=O)N4CCC[C@H]4C(=O)[O-])c(N)c3cc2C1 ZINC000020528866 220331073 /nfs/dbraw/zinc/33/10/73/220331073.db2.gz KIJZQEXKCZHTNA-RNCFNFMXSA-N -1 0 359.451 2.693 40 0 biogenic,in-vitro FFABRM Cc1ccc(OC[C@@H](C)NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000067331064 221252034 /nfs/dbraw/zinc/25/20/34/221252034.db2.gz AWNPIHXEMLXCHC-CQSZACIVSA-N -1 0 362.451 2.564 40 0 FFABRM CCOc1ccc(-c2nc(N3CCOCC3)sc2CC(=O)[O-])cc1C ZINC000095097207 221849471 /nfs/dbraw/zinc/84/94/71/221849471.db2.gz NDHRWWNOEFKJCO-UHFFFAOYSA-N -1 0 362.451 2.981 40 0 FFABRM C[C@H](O)[C@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000096125911 222035169 /nfs/dbraw/zinc/03/51/69/222035169.db2.gz YBKRZKSVPNEMQK-KPZWWZAWSA-N -1 0 355.390 2.701 40 0 FFABRM Cc1[n-]n2c(nc3c(c2=O)CN(C(=O)c2ccccn2)C3)c1-c1ccccc1 ZINC000100215230 222239770 /nfs/dbraw/zinc/23/97/70/222239770.db2.gz WOLFJQFOOTWFQM-UHFFFAOYSA-N -1 0 371.400 2.961 40 0 FFABRM C[C@@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc1 ZINC000003784667 506349778 /nfs/dbraw/zinc/34/97/78/506349778.db2.gz OXVFDZYQLGRLCD-PXAZEXFGSA-N -1 0 372.446 2.651 40 0 in-vitro FFABRM Cc1ccc(-c2cc(NN=c3c(C)nc4ccccc4[nH]c3=O)n[nH]2)cc1 ZINC000003849169 506349817 /nfs/dbraw/zinc/34/98/17/506349817.db2.gz CPWXKESMBCOHMJ-UHFFFAOYSA-N -1 0 358.405 2.858 40 0 FFABRM COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)[O-])cc1OC ZINC000004241719 506366697 /nfs/dbraw/zinc/36/66/97/506366697.db2.gz FTEPFXQWKWVIIJ-QWHCGFSZSA-N -1 0 351.399 2.739 40 0 FFABRM NC(=O)[C@@]1(C(=O)[O-])O[C@@]1(c1ccc(Cl)cc1)c1ccccc1Cl ZINC000004921114 506406465 /nfs/dbraw/zinc/40/64/65/506406465.db2.gz OPAMSJOBHYMPDA-HOTGVXAUSA-N -1 0 352.173 2.576 40 0 FFABRM NC(=O)[C@]1(C(=O)[O-])O[C@@]1(c1ccc(Cl)cc1)c1ccccc1Cl ZINC000004921110 506406601 /nfs/dbraw/zinc/40/66/01/506406601.db2.gz OPAMSJOBHYMPDA-JKSUJKDBSA-N -1 0 352.173 2.576 40 0 FFABRM COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)/C=C\C(=O)[O-])c2)c1 ZINC000038784957 506444376 /nfs/dbraw/zinc/44/43/76/506444376.db2.gz FQOYULIVBDOMST-HJWRWDBZSA-N -1 0 370.361 2.535 40 0 FFABRM CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000006656733 506495284 /nfs/dbraw/zinc/49/52/84/506495284.db2.gz AZUBXQYEJLYDOK-NTEUORMPSA-N -1 0 365.407 2.995 40 0 FFABRM O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)[C@@H]2CC[C@H]1C2 ZINC000006742516 506501912 /nfs/dbraw/zinc/50/19/12/506501912.db2.gz WJXCEOWPDQWNCA-ATLSCFEFSA-N -1 0 370.449 2.998 40 0 FFABRM CCc1nnc(S/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)[O-])o1 ZINC000007508483 506567403 /nfs/dbraw/zinc/56/74/03/506567403.db2.gz ABZFOUDIXRLEOY-FLIBITNWSA-N -1 0 366.395 2.876 40 0 FFABRM CCc1cc(=O)n2[n-]c([C@@H]3CCCCN3C(=O)c3cc(C)no3)cc2n1 ZINC000012276469 506843595 /nfs/dbraw/zinc/84/35/95/506843595.db2.gz FGEITXAICZEDGS-AWEZNQCLSA-N -1 0 355.398 2.661 40 0 FFABRM CCN(CC)C(=O)CSc1nc([O-])c(C)c(=O)n1-c1ccc(C)cc1 ZINC000059203435 507495277 /nfs/dbraw/zinc/49/52/77/507495277.db2.gz HHORJODWPMDMBK-UHFFFAOYSA-N -1 0 361.467 2.515 40 0 FFABRM Cc1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)ccc1N1CCCC1=O ZINC000216300694 509259241 /nfs/dbraw/zinc/25/92/41/509259241.db2.gz MGGZKGFZDHJLEV-UHFFFAOYSA-N -1 0 374.418 2.621 40 0 FFABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1OC ZINC000223689612 509345713 /nfs/dbraw/zinc/34/57/13/509345713.db2.gz VJCLTGFFGFLDNB-UHFFFAOYSA-N -1 0 353.371 2.812 40 0 FFABRM COC(=O)c1cc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)ccc1C ZINC000223797367 509347488 /nfs/dbraw/zinc/34/74/88/509347488.db2.gz XKZXPGDCZOUOAH-UHFFFAOYSA-N -1 0 365.407 2.600 40 0 FFABRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)cc2OC)ccc1C ZINC000223797215 509348354 /nfs/dbraw/zinc/34/83/54/509348354.db2.gz ISBIHLHTQOVMPA-UHFFFAOYSA-N -1 0 365.407 2.600 40 0 FFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@@H](CC)c2ccc(C)cc2)s1 ZINC000225169758 509365573 /nfs/dbraw/zinc/36/55/73/509365573.db2.gz CSTHAUJAEYFDRH-LBPRGKRZSA-N -1 0 368.484 2.625 40 0 FFABRM CCc1ccccc1C[C@@H](C(=O)[O-])N(c1ccc(F)cc1)S(C)(=O)=O ZINC000225156578 509366363 /nfs/dbraw/zinc/36/63/63/509366363.db2.gz NDROJWQNJLYAMO-KRWDZBQOSA-N -1 0 365.426 2.850 40 0 FFABRM C[C@@H]1CC[C@]2(CO)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CC[C@@H](CO)CCO ZINC000229773914 509429924 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0 364.401 2.545 40 0 FFABRM CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)[O-] ZINC000000916008 219339661 /nfs/dbraw/zinc/33/96/61/219339661.db2.gz RXFDMQZMRAIZEE-UHFFFAOYSA-N -1 0 372.244 2.816 40 0 FFABRM Cc1cccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000000941367 219344021 /nfs/dbraw/zinc/34/40/21/219344021.db2.gz MTRYURFOLOXIIT-GOSISDBHSA-N -1 0 352.390 2.667 40 0 FFABRM Cc1ccc(C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c2ccccc2)cc1Cl ZINC000225160933 222829656 /nfs/dbraw/zinc/82/96/56/222829656.db2.gz YDCFCOBYSGJKAM-INIZCTEOSA-N -1 0 367.854 2.965 40 0 FFABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)COc1ccccc1C ZINC000005898450 219704844 /nfs/dbraw/zinc/70/48/44/219704844.db2.gz GBTOXPKLALZROF-UHFFFAOYSA-N -1 0 358.419 2.894 40 0 FFABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000011174869 219916398 /nfs/dbraw/zinc/91/63/98/219916398.db2.gz GEDGNUOGFUYUKR-UHFFFAOYSA-N -1 0 354.771 2.584 40 0 FFABRM O=C1O[C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)c2ccccc21 ZINC000016524557 220186808 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FFABRM CS(=O)(=O)N1CCC(Cc2ccc(-c3ccc(C(=O)[O-])cc3)nc2)CC1 ZINC000257335150 533380705 /nfs/dbraw/zinc/38/07/05/533380705.db2.gz YIWUKOUDBVHDSN-UHFFFAOYSA-N -1 0 374.462 2.661 40 0 FFABRM C[C@@H](NC(=O)c1cnccn1)c1onc(-c2ccc(Cl)cc2)c1C(=O)[O-] ZINC000096296950 222111892 /nfs/dbraw/zinc/11/18/92/222111892.db2.gz WHPHOAOWICZWTC-SECBINFHSA-N -1 0 372.768 2.974 40 0 biogenic,in-vitro FFABRM Cc1cc(C(=O)N[C@H](C)c2onc(-c3ccc(F)cc3)c2C(=O)[O-])no1 ZINC000096296961 222112019 /nfs/dbraw/zinc/11/20/19/222112019.db2.gz HFGWAQNAQIGVQV-SECBINFHSA-N -1 0 359.313 2.966 40 0 biogenic,in-vitro FFABRM Cc1nc2cc([C@H]3CCCN(C(=O)c4cscn4)C3)[n-]n2c(=O)c1C ZINC000100137674 222237335 /nfs/dbraw/zinc/23/73/35/222237335.db2.gz IHEGYMSYXFORIC-LBPRGKRZSA-N -1 0 357.439 2.528 40 0 FFABRM Cc1ccc(OCC(=O)NC(=S)Nc2cc(C)c(O)c(C(=O)[O-])c2)cc1 ZINC000020153654 263378724 /nfs/dbraw/zinc/37/87/24/263378724.db2.gz OAXLHZKCLGXWAN-UHFFFAOYSA-N -1 0 374.418 2.599 40 0 FFABRM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000001579835 506266724 /nfs/dbraw/zinc/26/67/24/506266724.db2.gz ABNKBDCDDUXJCU-HZPDHXFCSA-N -1 0 364.442 2.553 40 0 FFABRM Cc1ccc(Cn2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])n2)cc1 ZINC000035999561 506391406 /nfs/dbraw/zinc/39/14/06/506391406.db2.gz VTOXSNWBJMKDDN-ATLSCFEFSA-N -1 0 351.406 2.701 40 0 FFABRM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(=O)N2CCCCC2)cc1 ZINC000004884916 506402643 /nfs/dbraw/zinc/40/26/43/506402643.db2.gz GLCLWHSTSDOMRX-UHFFFAOYSA-N -1 0 363.439 2.718 40 0 FFABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)c(C)s1 ZINC000006680058 506497447 /nfs/dbraw/zinc/49/74/47/506497447.db2.gz ZTFFOBCMLZCXIE-UHFFFAOYSA-N -1 0 354.453 2.616 40 0 FFABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000006741161 506501986 /nfs/dbraw/zinc/50/19/86/506501986.db2.gz HRVUUKZCSCDEOB-FZCLSBEQSA-N -1 0 374.868 2.507 40 0 FFABRM Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)c(C)c1 ZINC000007928040 506604459 /nfs/dbraw/zinc/60/44/59/506604459.db2.gz ZRSGHAWWUHVQQA-HNNXBMFYSA-N -1 0 352.390 2.993 40 0 FFABRM CC/C=C/C[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@@H]1O ZINC000043772419 506777581 /nfs/dbraw/zinc/77/75/81/506777581.db2.gz SAKGBZWJAIABSY-IYPWANSFSA-N -1 0 352.471 2.819 40 0 in-vitro FFABRM COc1cc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC(=O)[O-] ZINC000016410980 507085978 /nfs/dbraw/zinc/08/59/78/507085978.db2.gz DJMLDZGFQYNVFO-BIRNAEHNSA-N -1 0 372.421 2.760 40 0 FFABRM COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])c(OC)c1 ZINC000059294170 507496627 /nfs/dbraw/zinc/49/66/27/507496627.db2.gz IBWIGVKYZQHMDA-UHFFFAOYSA-N -1 0 360.391 2.529 40 0 FFABRM CC/C=C\C[C@@H](O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000027642387 507673832 /nfs/dbraw/zinc/67/38/32/507673832.db2.gz SAKGBZWJAIABSY-UPUQACTPSA-N -1 0 352.471 2.819 40 0 in-vitro FFABRM CCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CC(=O)CCCCC(=O)[O-] ZINC000027640555 507674484 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COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2C)cc1Cl ZINC000224946393 509363113 /nfs/dbraw/zinc/36/31/13/509363113.db2.gz LBOUHPHDTWKGQC-UHFFFAOYSA-N -1 0 369.826 2.937 40 0 FFABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(OC(F)F)c(Cl)c2)[C@H]2C=C[C@@H]1O2 ZINC000225714223 509386756 /nfs/dbraw/zinc/38/67/56/509386756.db2.gz MHACSZDDSGFEPR-NOOOWODRSA-N -1 0 359.712 2.534 40 0 FFABRM CC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)cc(C(=O)[O-])cc2C)cc1 ZINC000256050958 509944034 /nfs/dbraw/zinc/94/40/34/509944034.db2.gz HEPGYTNYHBHKOW-UHFFFAOYSA-N -1 0 363.391 2.728 40 0 FFABRM COc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCC[C@H]1c1ccsc1 ZINC000391831868 512918994 /nfs/dbraw/zinc/91/89/94/512918994.db2.gz HDYKCKDXOPZRRL-ZDUSSCGKSA-N -1 0 367.448 2.981 40 0 FFABRM CC(C)(C)c1cc(N2CCC(c3nncn3C3CC3)CC2)nc(C(=O)[O-])n1 ZINC000567275654 518442985 /nfs/dbraw/zinc/44/29/85/518442985.db2.gz WNOPYHSLOXSTIN-UHFFFAOYSA-N -1 0 370.457 2.783 40 0 FFABRM O=C([O-])CC1CCN(C(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)CC1 ZINC000257206151 534486773 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FFABRM Cc1ccc(C[C@@H](C(=O)[O-])N(c2ccc(F)cc2)S(C)(=O)=O)c(C)c1 ZINC000225154236 222829806 /nfs/dbraw/zinc/82/98/06/222829806.db2.gz PPLWPLIFULORET-KRWDZBQOSA-N -1 0 365.426 2.904 40 0 FFABRM COCC(=O)N1CCC[C@H](c2cc(-c3cccc(C(=O)[O-])c3)nc(C)n2)C1 ZINC000257310453 223062431 /nfs/dbraw/zinc/06/24/31/223062431.db2.gz UFCZGJXYVKUVGN-INIZCTEOSA-N -1 0 369.421 2.503 40 0 FFABRM COCC(=O)N1CCCC[C@@H]1c1nc(C)cc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000257325801 223067057 /nfs/dbraw/zinc/06/70/57/223067057.db2.gz WUMLZJHFYALOQT-QGZVFWFLSA-N -1 0 369.421 2.850 40 0 FFABRM O=C([O-])c1cc(NC(=O)COc2ccc(Br)cc2)ccc1O ZINC000008189798 219852143 /nfs/dbraw/zinc/85/21/43/219852143.db2.gz IWJCBYMJGIFJKO-UHFFFAOYSA-N -1 0 366.167 2.870 40 0 FFABRM O=C([O-])CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1 ZINC000329045928 223130586 /nfs/dbraw/zinc/13/05/86/223130586.db2.gz TXLYAHKQNTVUKR-UHFFFAOYSA-N -1 0 368.824 2.749 40 0 FFABRM Cc1ccc(S(=O)(=O)[N-]c2cccc(CN3CCOCC3)c2)s1 ZINC000019217313 220240840 /nfs/dbraw/zinc/24/08/40/220240840.db2.gz IELSARSZCLYTSI-UHFFFAOYSA-N -1 0 352.481 2.690 40 0 FFABRM COc1c(Br)cc(C(=O)[O-])cc1I ZINC000026508565 220516772 /nfs/dbraw/zinc/51/67/72/220516772.db2.gz MGYQQBQECFPLNC-UHFFFAOYSA-N -1 0 356.941 2.761 40 0 FFABRM Cc1c2c(cc(=O)n1CCc1ccc(O)cc1)[n-]n(-c1ccccc1)c2=O ZINC000059707468 221126555 /nfs/dbraw/zinc/12/65/55/221126555.db2.gz SKVBTYVRYOYHNA-UHFFFAOYSA-N -1 0 361.401 2.737 40 0 FFABRM Cc1noc([C@@H](C)NC(=O)NC2(c3ccccc3)CCOCC2)c1C(=O)[O-] ZINC000096297087 222112041 /nfs/dbraw/zinc/11/20/41/222112041.db2.gz XFEHQOWZILLNPX-CYBMUJFWSA-N -1 0 373.409 2.747 40 0 biogenic,in-vitro FFABRM O=C([O-])C1=Nc2nc(SCc3ccccc3)nn2[C@@H](c2cccnc2)C1 ZINC000102336033 222295359 /nfs/dbraw/zinc/29/53/59/222295359.db2.gz XTODIRKBYIOMGQ-OAHLLOKOSA-N -1 0 365.418 2.949 40 0 FFABRM Cc1ccc(Cn2ccc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])n2)cc1 ZINC000004103997 506358655 /nfs/dbraw/zinc/35/86/55/506358655.db2.gz MJOZUOSADICMIL-ATLSCFEFSA-N -1 0 353.422 2.925 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362.465 2.914 40 0 FFABRM C[C@H]1CCc2nc3sc(C(=O)N4CCC[C@H]4C(=O)[O-])c(N)c3cc2C1 ZINC000020528868 206334586 /nfs/dbraw/zinc/33/45/86/206334586.db2.gz KIJZQEXKCZHTNA-ZANVPECISA-N -1 0 359.451 2.693 40 0 biogenic,in-vitro FFABRM CC(C)OCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)(C)C ZINC000217435180 206362919 /nfs/dbraw/zinc/36/29/19/206362919.db2.gz VPDYXMNYHXWBIL-UHFFFAOYSA-N -1 0 372.487 2.689 40 0 FFABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCCCC2)ccc1NC1CC1 ZINC000217582360 206364701 /nfs/dbraw/zinc/36/47/01/206364701.db2.gz YZCLFTDWDNQGEL-UHFFFAOYSA-N -1 0 352.456 2.960 40 0 FFABRM CC(C)NS(=O)(=O)c1ccc(NCCc2ccccc2)c(C(=O)[O-])c1 ZINC000217547062 206364827 /nfs/dbraw/zinc/36/48/27/206364827.db2.gz DRROOBFCNAYTKK-UHFFFAOYSA-N -1 0 362.451 2.726 40 0 FFABRM COC[C@]1(C(=O)[O-])[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218051560 206367581 /nfs/dbraw/zinc/36/75/81/206367581.db2.gz JPICHKGYHZYYRI-LNLFQRSKSA-N -1 0 360.431 2.652 40 0 FFABRM CS(=O)(=O)N(c1ccc(F)cc1)[C@@H](Cc1cccc(Cl)c1)C(=O)[O-] ZINC000225158599 206471373 /nfs/dbraw/zinc/47/13/73/206471373.db2.gz KMMPUJOUCWVXQQ-HNNXBMFYSA-N -1 0 371.817 2.941 40 0 FFABRM O=C([O-])c1ccc(N2CCCCC2)c(S(=O)(=O)NC2CCCC2)c1 ZINC000217445595 132272132 /nfs/dbraw/zinc/27/21/32/132272132.db2.gz QRWAHWDSPNYQIY-UHFFFAOYSA-N -1 0 352.456 2.596 40 0 FFABRM O=C([O-])c1cc(-c2ccc3c(c2)OCO3)nc2c(Br)cnn21 ZINC000036615700 506408197 /nfs/dbraw/zinc/40/81/97/506408197.db2.gz SJXAHMMJDCCALU-UHFFFAOYSA-N -1 0 362.139 2.586 40 0 FFABRM CCc1nc(SC(=Cc2cc(OC)c(OC)cc2OC)C(=O)[O-])n[nH]1 ZINC000007342533 506554955 /nfs/dbraw/zinc/55/49/55/506554955.db2.gz YYXUTURKWAYWJB-QPEQYQDCSA-N -1 0 365.411 2.611 40 0 FFABRM COc1ccc(-c2cc(=O)c3c([n-]n(-c4ccc(F)cc4)c3=O)[nH]2)cc1 ZINC000008020897 506613627 /nfs/dbraw/zinc/61/36/27/506613627.db2.gz ZIBCBKHODNIVBG-UHFFFAOYSA-N -1 0 351.337 2.822 40 0 FFABRM Cc1ccc(N2CCN(C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])C[C@@H]2C)cc1 ZINC000017073639 507115605 /nfs/dbraw/zinc/11/56/05/507115605.db2.gz 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ZINC000223323162 509335875 /nfs/dbraw/zinc/33/58/75/509335875.db2.gz ITFLYSWJKGUVKU-UHFFFAOYSA-N -1 0 365.436 2.566 40 0 FFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(C)cc(C)c2)cc1C ZINC000224633783 509359239 /nfs/dbraw/zinc/35/92/39/509359239.db2.gz VTUIOIHMCLQCEL-UHFFFAOYSA-N -1 0 363.435 2.900 40 0 FFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C)cc2C)cc1C ZINC000224632603 509359558 /nfs/dbraw/zinc/35/95/58/509359558.db2.gz RMYDTHDVXKVJOR-UHFFFAOYSA-N -1 0 363.435 2.900 40 0 FFABRM COCC[NH+]1CCC(c2cc(-c3cccc(C(=O)[O-])c3)nc(C)n2)CC1 ZINC000257304588 509974821 /nfs/dbraw/zinc/97/48/21/509974821.db2.gz SMILORZTMYSVPZ-UHFFFAOYSA-N -1 0 355.438 2.976 40 0 FFABRM Cc1cccc(Cl)c1Nc1cc(-c2cccnc2)nc(NCC(=O)[O-])n1 ZINC000328973176 511959108 /nfs/dbraw/zinc/95/91/08/511959108.db2.gz DZYLDRIVUNBXBS-UHFFFAOYSA-N -1 0 369.812 2.584 40 0 FFABRM Cc1cccc([N-]S(=O)(=O)N2CCC3(CCCCC3)CC2)c1C(N)=O ZINC000408337845 513047154 /nfs/dbraw/zinc/04/71/54/513047154.db2.gz DJIRGDANVBMYET-UHFFFAOYSA-N -1 0 365.499 2.797 40 0 FFABRM O=C([N-]S(=O)(=O)c1cc(Br)cs1)[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000408493542 513078941 /nfs/dbraw/zinc/07/89/41/513078941.db2.gz CDRFXIBAQLOBGW-IWSPIJDZSA-N -1 0 364.286 2.752 40 0 FFABRM CN1C(CNc2ccccn2)=C([O-])c2sc(Cl)cc2S1(=O)=O ZINC000521813803 517858825 /nfs/dbraw/zinc/85/88/25/517858825.db2.gz IVXSKOFVQNVOBF-UHFFFAOYSA-N -1 0 357.844 2.769 40 0 FFABRM CC(C)C[C@@](C)(CC(=O)[O-])C(=O)N1CCCN(C(=O)c2ccccc2)CC1 ZINC000634903140 521803069 /nfs/dbraw/zinc/80/30/69/521803069.db2.gz FSGUECNZJLRGHM-NRFANRHFSA-N -1 0 374.481 2.888 40 0 FFABRM O=C([O-])C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1Cc1nc2cc[nH]cc-2n1 ZINC000514288653 560034321 /nfs/dbraw/zinc/03/43/21/560034321.db2.gz JVAJKTKTXSNNJB-GJZGRUSLSA-N -1 0 370.453 2.630 40 0 biogenic,in-vitro FFABRM O=C([O-])CNc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccn2)n1 ZINC000329037594 571132302 /nfs/dbraw/zinc/13/23/02/571132302.db2.gz RPBLQGLQDXIRAH-UHFFFAOYSA-N -1 0 355.785 3.432 40 0 FFABRM Cc1ccc(S(=O)(=O)N[C@H](CSCc2ccccc2)C(=O)[O-])cc1 ZINC000001635519 203917977 /nfs/dbraw/zinc/91/79/77/203917977.db2.gz MKQPPJXESXECOF-MRXNPFEDSA-N -1 0 365.476 2.660 40 0 FFABRM CCCCC[C@@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)[O-] ZINC000043772106 205105560 /nfs/dbraw/zinc/10/55/60/205105560.db2.gz WLQWTLGHSFPOQC-SJQORLFUSA-N -1 0 372.502 2.670 40 0 in-vitro FFABRM Cc1c2c(cc(=O)n1Cc1ccncc1)[n-]n(-c1ccc(Cl)cc1)c2=O ZINC000059707507 205281013 /nfs/dbraw/zinc/28/10/13/205281013.db2.gz NDFKMYRKQVBIRK-UHFFFAOYSA-N -1 0 366.808 2.886 40 0 FFABRM COc1ccc([C@H](c2c([O-])c3ccccc3oc2=O)N2CCOCC2)cc1 ZINC000104241841 206000091 /nfs/dbraw/zinc/00/00/91/206000091.db2.gz SMWXOFNUTOTTPR-LJQANCHMSA-N -1 0 367.401 2.929 40 0 FFABRM CC(C)(C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCc1ccco1 ZINC000217492919 206361952 /nfs/dbraw/zinc/36/19/52/206361952.db2.gz YUDDOTGAORETBB-UHFFFAOYSA-N -1 0 352.412 2.667 40 0 FFABRM C[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1NC1CC1)c1ccccc1 ZINC000217476116 206362775 /nfs/dbraw/zinc/36/27/75/206362775.db2.gz WGHYRYCLLPEGNH-GFCCVEGCSA-N -1 0 360.435 2.999 40 0 FFABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)s1 ZINC000224257948 206456852 /nfs/dbraw/zinc/45/68/52/206456852.db2.gz ZAVORQFCBXXGKV-UHFFFAOYSA-N -1 0 354.457 2.811 40 0 FFABRM Nc1nc([O-])c(Cc2c[nH]c3ccccc23)n1C(=O)OCc1ccccc1 ZINC000032068471 506227772 /nfs/dbraw/zinc/22/77/72/506227772.db2.gz IJCVNIZXCWRNKZ-QGZVFWFLSA-N -1 0 362.389 2.573 40 0 FFABRM CC(C)Oc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccnc2)C1=O ZINC000006346041 506477027 /nfs/dbraw/zinc/47/70/27/506477027.db2.gz VCBYXUMXNHBIRU-XNTDXEJSSA-N -1 0 351.362 2.535 40 0 FFABRM C#CCOc1ccc(C=C(Sc2n[nH]c(CCC)n2)C(=O)[O-])cc1OC ZINC000007342333 506554767 /nfs/dbraw/zinc/55/47/67/506554767.db2.gz OLEGTTSNTFJRSL-PTNGSMBKSA-N -1 0 373.434 2.996 40 0 FFABRM C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000007882092 506598618 /nfs/dbraw/zinc/59/86/18/506598618.db2.gz OGFTVYFCXJWUGJ-CZUORRHYSA-N -1 0 352.390 2.933 40 0 FFABRM COc1ccc(OC)c(NC(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)c1 ZINC000008434633 506651433 /nfs/dbraw/zinc/65/14/33/506651433.db2.gz CVIZBVJUBITCCW-UHFFFAOYSA-N -1 0 372.377 2.759 40 0 FFABRM Cc1nc2cc([C@H]3CCCCN3C(=O)c3cccnc3)[n-]n2c(=O)c1C ZINC000012161465 506825918 /nfs/dbraw/zinc/82/59/18/506825918.db2.gz ZBUGRJNZAGEYHP-MRXNPFEDSA-N -1 0 351.410 2.814 40 0 FFABRM O=C(CSc1nnc(-c2ccc(O)cc2)c(=O)[n-]1)Nc1ccccc1 ZINC000016777443 507106080 /nfs/dbraw/zinc/10/60/80/507106080.db2.gz QSAYRLPKYVJYMF-UHFFFAOYSA-N -1 0 354.391 2.681 40 0 FFABRM COc1ccc(-n2[n-]c3[nH]c(-c4ccc(F)cc4)cc(=O)c3c2=O)cc1 ZINC000017072852 507112943 /nfs/dbraw/zinc/11/29/43/507112943.db2.gz BDZNPLFQKVTHCG-UHFFFAOYSA-N -1 0 351.337 2.822 40 0 FFABRM O=c1c2c(nc3cc(C4CC4)[n-]n31)CN(Cc1ccc3nccnc3c1)CC2 ZINC000019345803 507167231 /nfs/dbraw/zinc/16/72/31/507167231.db2.gz ZJXGTSQHZKTQCL-UHFFFAOYSA-N -1 0 372.432 2.814 40 0 FFABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000020152802 507212898 /nfs/dbraw/zinc/21/28/98/507212898.db2.gz OGUWLAPDKDRNSR-UHFFFAOYSA-N -1 0 360.391 2.616 40 0 FFABRM CCOc1ccc(C(=O)NC(=S)NCc2ccc(C(=O)[O-])cc2)cc1 ZINC000020152799 507212910 /nfs/dbraw/zinc/21/29/10/507212910.db2.gz GSRQHZJWTVPNFA-UHFFFAOYSA-N -1 0 358.419 2.588 40 0 FFABRM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000047339032 507311836 /nfs/dbraw/zinc/31/18/36/507311836.db2.gz FUTGCYFPATWFAY-UHFFFAOYSA-N -1 0 362.451 2.978 40 0 FFABRM CCc1ccc(N[C@@H]2CC(=O)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1 ZINC000101275007 508241219 /nfs/dbraw/zinc/24/12/19/508241219.db2.gz SASJAYDSBRMVLJ-MRXNPFEDSA-N -1 0 352.390 3.000 40 0 FFABRM CC(C)Oc1cccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000223671449 509343562 /nfs/dbraw/zinc/34/35/62/509343562.db2.gz HERWBRIWBHTYNZ-UHFFFAOYSA-N -1 0 369.464 2.678 40 0 FFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2Cl)cc1C ZINC000224635324 509359780 /nfs/dbraw/zinc/35/97/80/509359780.db2.gz UZECDIQZWCXQIO-UHFFFAOYSA-N -1 0 369.826 2.937 40 0 FFABRM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000224939820 509363097 /nfs/dbraw/zinc/36/30/97/509363097.db2.gz 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361.467 2.506 40 0 FFABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCCC2)ccc1N1CCCC1 ZINC000217580627 509269558 /nfs/dbraw/zinc/26/95/58/509269558.db2.gz NAXBVPDVEPWTCJ-UHFFFAOYSA-N -1 0 352.456 2.596 40 0 FFABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCCCC2)ccc1N1CCCC1 ZINC000217583693 509270004 /nfs/dbraw/zinc/27/00/04/509270004.db2.gz UMAYDNVHXNRRGS-UHFFFAOYSA-N -1 0 366.483 2.986 40 0 FFABRM CCC[C@@H](C)Nc1ccc(S(=O)(=O)NCCCOCC)cc1C(=O)[O-] ZINC000217643459 509271144 /nfs/dbraw/zinc/27/11/44/509271144.db2.gz DYZNBMSZGLAZIK-CYBMUJFWSA-N -1 0 372.487 2.690 40 0 FFABRM COc1cc([N-]S(=O)(=O)c2ccc(F)cc2)c(C(C)=O)cc1OC ZINC000223251487 509333185 /nfs/dbraw/zinc/33/31/85/509333185.db2.gz DRCVPUCVHDKMMO-UHFFFAOYSA-N -1 0 353.371 2.846 40 0 FFABRM CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)cc1 ZINC000223274157 509334157 /nfs/dbraw/zinc/33/41/57/509334157.db2.gz IHHDSOFTDNYHCM-UHFFFAOYSA-N -1 0 365.480 2.805 40 0 FFABRM Cc1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223373098 509338401 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CS(=O)(=O)[N-]c1ccccc1C(=O)NCCOc1ccccc1Cl ZINC000164250101 509480894 /nfs/dbraw/zinc/48/08/94/509480894.db2.gz LNGPQLMXCJSVKV-UHFFFAOYSA-N -1 0 368.842 2.520 40 0 FFABRM CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000252516432 509848871 /nfs/dbraw/zinc/84/88/71/509848871.db2.gz SMTSDVWGWYVTDD-QWFCFKBJSA-N -1 0 374.458 2.560 40 0 FFABRM COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000252516354 509849037 /nfs/dbraw/zinc/84/90/37/509849037.db2.gz SDTCKXBCZMBBHF-OAGGEKHMSA-N -1 0 366.822 2.989 40 0 FFABRM CSc1ncc(C(=O)Nc2ccccc2)c(N2CCC[C@H](C(=O)[O-])C2)n1 ZINC000260677482 509983654 /nfs/dbraw/zinc/98/36/54/509983654.db2.gz GKFJCSLLBWBOES-LBPRGKRZSA-N -1 0 372.450 2.752 40 0 FFABRM CC(C)(C(=O)[O-])n1cc(NC(=O)c2ccc(OC3CCOCC3)cc2)cn1 ZINC000262809858 510421479 /nfs/dbraw/zinc/42/14/79/510421479.db2.gz NXYNQSCUCQODIE-UHFFFAOYSA-N -1 0 373.409 2.513 40 0 FFABRM CN1C(=O)CC[C@H](C(=O)NCc2ccc(C(=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000262894063 510462149 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CC(=O)N[C@H](c1c(C)[n-]n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl ZINC000016607654 220188604 /nfs/dbraw/zinc/18/86/04/220188604.db2.gz XUGLJOPWBSXNND-VXGBXAGGSA-N -1 0 362.644 2.900 40 0 FFABRM CC/C=C\C[C@@H](O)/C=C/[C@H]1OC(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000043772464 220950285 /nfs/dbraw/zinc/95/02/85/220950285.db2.gz OAHMLWQISGEXBB-HWQOOBKHSA-N -1 0 366.454 2.754 40 0 in-vitro FFABRM CCOc1ccc(N[C@@H]2CC(=O)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1 ZINC000101275026 222266362 /nfs/dbraw/zinc/26/63/62/222266362.db2.gz MODOBTQPSHTIHL-MRXNPFEDSA-N -1 0 368.389 2.836 40 0 FFABRM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101287086 222267994 /nfs/dbraw/zinc/26/79/94/222267994.db2.gz VEJRBKPBIUXEBF-ZNMIVQPWSA-N -1 0 370.490 2.933 40 0 FFABRM O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(c4ccc(Oc5ccccc5)cc4)C(=O)[C@H]13)O2 ZINC000100917751 222256562 /nfs/dbraw/zinc/25/65/62/222256562.db2.gz NWJPRZDCURYBDX-DCXXXQMHSA-N -1 0 363.369 2.850 40 0 FFABRM CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)cc1 ZINC000007882520 263352400 /nfs/dbraw/zinc/35/24/00/263352400.db2.gz OCIKTDNFOCLDAA-HNNXBMFYSA-N -1 0 352.390 2.939 40 0 FFABRM CC(C)NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3ccccc3[nH]2)C1 ZINC000514290309 263776619 /nfs/dbraw/zinc/77/66/19/263776619.db2.gz XABKFXJAZDZBDA-KBPBESRZSA-N -1 0 358.442 2.636 40 0 biogenic,in-vitro FFABRM Cc1n[n-]c2c(C(=O)Nc3cc(Cl)cc(Cl)c3)c(C)nc(=O)n12 ZINC000001617950 506266162 /nfs/dbraw/zinc/26/61/62/506266162.db2.gz BDAYKXBNLPVKJN-UHFFFAOYSA-N -1 0 352.181 2.594 40 0 FFABRM CC(=O)N[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(=O)[O-] ZINC000002508156 506282086 /nfs/dbraw/zinc/28/20/86/506282086.db2.gz JOYGSMRGJUMINJ-LJQANCHMSA-N -1 0 352.390 2.879 40 0 FFABRM COC(=O)[C@H](CO)[C@H](O)CCCC[C@H](C)C/C(C)=C/C(C)=C/C(=O)[O-] ZINC000035457032 506384381 /nfs/dbraw/zinc/38/43/81/506384381.db2.gz WKPLWDFQTVJLIX-YBQHRJRDSA-N -1 0 356.459 2.693 40 0 biogenic,in-vitro FFABRM 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biogenic,in-vitro FFABRM CCC(CC)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000222840364 509324217 /nfs/dbraw/zinc/32/42/17/509324217.db2.gz VHFNWBIQMNBSLA-UHFFFAOYSA-N -1 0 368.484 2.566 40 0 FFABRM Cc1cccc([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c1 ZINC000223342358 509334512 /nfs/dbraw/zinc/33/45/12/509334512.db2.gz JDBCSHNPDXZAKP-UHFFFAOYSA-N -1 0 352.799 2.894 40 0 FFABRM Cc1nc(N(C)C)nc(C)c1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000224296411 509355413 /nfs/dbraw/zinc/35/54/13/509355413.db2.gz GRDZIYWJWFEUHD-UHFFFAOYSA-N -1 0 374.388 2.979 40 0 FFABRM Cc1ccc(S(=O)(=O)N(C)[C@@H](Cc2c(C)cccc2C)C(=O)[O-])cc1 ZINC000225155104 509366109 /nfs/dbraw/zinc/36/61/09/509366109.db2.gz SXQVHUBZYNNMGG-SFHVURJKSA-N -1 0 361.463 2.928 40 0 FFABRM COc1ccc(-n2nc(C(=O)C(C)(C)C)cc(C(=O)[O-])c2=O)cc1Cl ZINC000225968626 509395549 /nfs/dbraw/zinc/39/55/49/509395549.db2.gz DIFSQISXPAKLQG-UHFFFAOYSA-N -1 0 364.785 2.822 40 0 FFABRM CCc1ccc(C(=O)NC(=S)Nc2ccc(OCC(=O)[O-])cc2)cc1 ZINC000226358622 509397934 /nfs/dbraw/zinc/39/79/34/509397934.db2.gz OIBISUHAMHYHJR-UHFFFAOYSA-N -1 0 358.419 2.839 40 0 FFABRM Cc1ccc(S(=O)(=O)N(C)[C@H](Cc2c(C)cccc2C)C(=O)[O-])cc1 ZINC000260679624 509983356 /nfs/dbraw/zinc/98/33/56/509983356.db2.gz SXQVHUBZYNNMGG-GOSISDBHSA-N -1 0 361.463 2.928 40 0 FFABRM COc1ccccc1N1CCC(NC(=O)c2cccc(C(=O)[O-])c2)CC1 ZINC000263360635 510677939 /nfs/dbraw/zinc/67/79/39/510677939.db2.gz YHUOFSACUGHHPV-UHFFFAOYSA-N -1 0 354.406 2.792 40 0 FFABRM O=C([O-])CN1C(=O)N/C(=C\c2ccccc2Sc2ccccc2)C1=O ZINC000408592742 513089171 /nfs/dbraw/zinc/08/91/71/513089171.db2.gz NRBSHKHKNKKJMO-UVTDQMKNSA-N -1 0 354.387 2.815 40 0 FFABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1O ZINC000409148683 513099238 /nfs/dbraw/zinc/09/92/38/513099238.db2.gz ZRJXYWOFPITYDF-BJMVGYQFSA-N -1 0 357.771 2.565 40 0 FFABRM Cc1cc2nc(C3CCN(C(=O)Cc4cccs4)CC3)cc(=O)n2[n-]1 ZINC000257209976 534132562 /nfs/dbraw/zinc/13/25/62/534132562.db2.gz BSPYDMHWASOBOF-UHFFFAOYSA-N -1 0 356.451 2.754 40 0 FFABRM CO[C@@H]1CN(C(=O)CCc2cc(=O)[n-]o2)CC[C@@H]1Cc1ccccc1C ZINC000585281465 518555160 /nfs/dbraw/zinc/55/51/60/518555160.db2.gz XZHNCXRAUMLUSL-SJLPKXTDSA-N -1 0 358.438 2.727 40 0 FFABRM Cc1n[nH]cc1CN1CCC[C@H]1c1nccnc1[N-]c1nc(C)cc(C)n1 ZINC000257237859 534852792 /nfs/dbraw/zinc/85/27/92/534852792.db2.gz HINCAYLOJPMBNC-INIZCTEOSA-N -1 0 364.457 2.996 40 0 FFABRM O=C([O-])c1cc(S(=O)(=O)NC2CCCC2)ccc1NCc1ccco1 ZINC000217576695 526355108 /nfs/dbraw/zinc/35/51/08/526355108.db2.gz XZCDHABEMKSRQT-UHFFFAOYSA-N -1 0 364.423 2.811 40 0 FFABRM CC(=O)N[C@H]1CCCC[C@@]12CN(Cc1cc(F)c([O-])c(Cl)c1)CCO2 ZINC000306141542 526894433 /nfs/dbraw/zinc/89/44/33/526894433.db2.gz VZMVIBHWIZTVGA-FUHWJXTLSA-N -1 0 370.852 2.834 40 0 FFABRM O=C([O-])C1(CC(=O)N2CC[C@@H](Oc3ccc(C(F)(F)F)cn3)C2)CCC1 ZINC000683339679 985545072 /nfs/dbraw/zinc/54/50/72/985545072.db2.gz URCUFLMWLGXPCP-GFCCVEGCSA-N -1 0 372.343 2.725 40 0 FFABRM COc1cc([C@H]2NC(=O)c3ccccc3N2)c(Cl)cc1OCC(=O)[O-] ZINC000000814133 219324468 /nfs/dbraw/zinc/32/44/68/219324468.db2.gz WVOCRYHNGVKYKI-MRXNPFEDSA-N -1 0 362.769 2.666 40 0 FFABRM Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000000956375 219347023 /nfs/dbraw/zinc/34/70/23/219347023.db2.gz AXDXLIZLBDPVNF-SFHVURJKSA-N -1 0 366.417 2.976 40 0 FFABRM CN([C@@H](Cc1ccc(Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000225158900 222829587 /nfs/dbraw/zinc/82/95/87/222829587.db2.gz KNXNJXSCBOEIDN-HNNXBMFYSA-N -1 0 353.827 2.656 40 0 FFABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000004173449 219552235 /nfs/dbraw/zinc/55/22/35/219552235.db2.gz MOAACRFRNIIRHU-AXFHLTTASA-N -1 0 362.451 2.577 40 0 FFABRM Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3CC[C@@H]2O3)c(Br)c1 ZINC000013119534 220059133 /nfs/dbraw/zinc/05/91/33/220059133.db2.gz NLDSSGYILWJOCN-RNJOBUHISA-N -1 0 354.200 2.574 40 0 FFABRM Cc1[nH]c2coc(=O)c-2c(-c2cccc3nonc32)c1C(=O)OC(C)C ZINC000022055530 220375932 /nfs/dbraw/zinc/37/59/32/220375932.db2.gz KXBPHSXEFQBNKE-UHFFFAOYSA-N -1 0 353.334 2.829 40 0 in-vitro FFABRM CS(=O)(=O)N1CCC[C@H](Cc2ccc(-c3ccc(C(=O)[O-])cc3)nc2)C1 ZINC000257306439 533390196 /nfs/dbraw/zinc/39/01/96/533390196.db2.gz SUHBKFLKIIICBV-OAHLLOKOSA-N -1 0 374.462 2.661 40 0 FFABRM CS(=O)(=O)N1CCC[C@@H](Cc2ccc(-c3cccc(C(=O)[O-])c3)nc2)C1 ZINC000257284856 533385354 /nfs/dbraw/zinc/38/53/54/533385354.db2.gz PEOMHXDNDFJMFO-HNNXBMFYSA-N -1 0 374.462 2.661 40 0 FFABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000225658276 132286012 /nfs/dbraw/zinc/28/60/12/132286012.db2.gz BPSFGVUEBIZPAP-UWWPHRKUSA-N -1 0 360.841 2.512 40 0 FFABRM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccccc3)s2)cc1 ZINC000105451689 222369454 /nfs/dbraw/zinc/36/94/54/222369454.db2.gz LTFPRARNFMZSMG-UHFFFAOYSA-N -1 0 374.447 2.964 40 0 FFABRM Cc1cccc(OCC(=O)NC(=S)Nc2cc(C)c(O)c(C(=O)[O-])c2)c1 ZINC000020153689 263379022 /nfs/dbraw/zinc/37/90/22/263379022.db2.gz YCEDGJVZHXORCT-UHFFFAOYSA-N -1 0 374.418 2.599 40 0 FFABRM Cc1[nH]c(=S)n(-c2ccc(Br)cc2)c(=O)c1CC(=O)[O-] ZINC000020156383 263379247 /nfs/dbraw/zinc/37/92/47/263379247.db2.gz GRPSMAHVPDLYJD-UHFFFAOYSA-N -1 0 355.213 2.593 40 0 FFABRM O=C([O-])c1ccccc1NC(=S)NC(=O)COc1ccc(Cl)cc1 ZINC000005899426 506461196 /nfs/dbraw/zinc/46/11/96/506461196.db2.gz IICOKCDNFVDFJY-UHFFFAOYSA-N -1 0 364.810 2.930 40 0 FFABRM CC(C)(OC(=O)N[C@H](CC(N)=O)C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000001576260 506265728 /nfs/dbraw/zinc/26/57/28/506265728.db2.gz JCYLLFHJPWLHKD-MRXNPFEDSA-N -1 0 370.405 2.644 40 0 FFABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000004646608 506387109 /nfs/dbraw/zinc/38/71/09/506387109.db2.gz RIVQMHSILJEIBU-AXFHLTTASA-N -1 0 364.467 2.801 40 0 FFABRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1O ZINC000005712106 506454706 /nfs/dbraw/zinc/45/47/06/506454706.db2.gz NXLFLWMEKDLCKV-XNTDXEJSSA-N -1 0 366.373 2.766 40 0 FFABRM CCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(CC)cc(=O)n3[n-]2)no1 ZINC000012276471 506843675 /nfs/dbraw/zinc/84/36/75/506843675.db2.gz SJQONVZESVLJGC-INIZCTEOSA-N -1 0 369.425 2.915 40 0 FFABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1O ZINC000020151922 507212139 /nfs/dbraw/zinc/21/21/39/507212139.db2.gz RLIYJZNBMNLOFU-UHFFFAOYSA-N -1 0 350.783 2.871 40 0 FFABRM CCCOc1ccc(Br)cc1/C=C/C(=O)N[C@H](C)C(=O)[O-] ZINC000062715827 507682581 /nfs/dbraw/zinc/68/25/81/507682581.db2.gz MVYBEUOJGSHXJI-LJJSCBMDSA-N -1 0 356.216 2.840 40 0 FFABRM CCCOc1ccc(Br)cc1/C=C/C(=O)NCCC(=O)[O-] ZINC000062715831 507682824 /nfs/dbraw/zinc/68/28/24/507682824.db2.gz ZSPVJDXRDZYZEY-ZZXKWVIFSA-N -1 0 356.216 2.842 40 0 FFABRM CC(C)(C)[C@H](NC(=O)c1cn(CCCCC(=O)[O-])c2ccccc12)C(N)=O ZINC000096024627 508202912 /nfs/dbraw/zinc/20/29/12/508202912.db2.gz YFFKBKQHLMKTJY-QGZVFWFLSA-N -1 0 373.453 2.526 40 0 in-vitro FFABRM COc1ccc(Cl)cc1N(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1 ZINC000113893290 508284527 /nfs/dbraw/zinc/28/45/27/508284527.db2.gz CFXROWAZYRMLQH-UHFFFAOYSA-N -1 0 373.789 2.768 40 0 FFABRM CC[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000222812907 509323017 /nfs/dbraw/zinc/32/30/17/509323017.db2.gz BIJNUPMRBQZCKS-MRVPVSSYSA-N -1 0 374.875 2.521 40 0 FFABRM CCCSc1nnc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)s1 ZINC000223132485 509330351 /nfs/dbraw/zinc/33/03/51/509330351.db2.gz ZJIZGCWQIWUAEI-UHFFFAOYSA-N -1 0 372.497 2.799 40 0 FFABRM COc1ccc([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)cc1 ZINC000223345653 509337003 /nfs/dbraw/zinc/33/70/03/509337003.db2.gz HASCEWVJJPLIGI-UHFFFAOYSA-N -1 0 368.798 2.594 40 0 FFABRM COc1ccc(S(=O)(=O)[N-]c2c(C)nc(N(C)C)nc2C)cc1Cl ZINC000224296713 509355581 /nfs/dbraw/zinc/35/55/81/509355581.db2.gz RGOGTXIAPIIRLG-UHFFFAOYSA-N -1 0 370.862 2.622 40 0 FFABRM CN([C@@H](Cc1ccccc1Cl)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000225158424 509365905 /nfs/dbraw/zinc/36/59/05/509365905.db2.gz ZGLFCTMZLNPFKK-HNNXBMFYSA-N -1 0 353.827 2.656 40 0 FFABRM CCC1(S(=O)(=O)[N-]C(=O)c2cc(Br)c(C)s2)CC1 ZINC000408499352 513081443 /nfs/dbraw/zinc/08/14/43/513081443.db2.gz MMXZERBJRKQLAV-UHFFFAOYSA-N -1 0 352.275 2.821 40 0 FFABRM CCCCNc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)[O-] ZINC000217625604 520698720 /nfs/dbraw/zinc/69/87/20/520698720.db2.gz RCUQKQXTJUDWGO-UHFFFAOYSA-N -1 0 352.412 2.668 40 0 FFABRM Cc1nc(-c2cncc(C(=O)[O-])c2)cc([C@@H]2CCN(C(=O)C(C)(C)C)C2)n1 ZINC000257262736 534866910 /nfs/dbraw/zinc/86/69/10/534866910.db2.gz LMPTZCSBBACLOY-CYBMUJFWSA-N -1 0 368.437 2.907 40 0 FFABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000026527325 537696554 /nfs/dbraw/zinc/69/65/54/537696554.db2.gz DNQVRGVQHBHZDM-UHFFFAOYSA-N -1 0 355.799 2.936 40 0 FFABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C)cc2C)cc1F ZINC000225095208 571014547 /nfs/dbraw/zinc/01/45/47/571014547.db2.gz LUZSTLCBVUMFKT-UHFFFAOYSA-N -1 0 367.398 2.731 40 0 FFABRM