smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Cl)cc(CNCc2n[nH]c(=O)[nH]2)c1O[C@@H](C)C(=O)[O-] ZINC000952972438 960266117 /nfs/dbraw/zinc/26/61/17/960266117.db2.gz PFPKMDMGACCLQH-ZETCQYMHSA-N -1 2 356.766 1.314 50 0 FDAALM COc1cc(Cl)cc(C[NH2+]Cc2n[nH]c(=O)[n-]2)c1O[C@@H](C)C(=O)[O-] ZINC000952972438 960266125 /nfs/dbraw/zinc/26/61/25/960266125.db2.gz PFPKMDMGACCLQH-ZETCQYMHSA-N -1 2 356.766 1.314 50 0 FDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/C(=O)[O-])cc2)no1 ZINC000000836017 518222360 /nfs/dbraw/zinc/22/23/60/518222360.db2.gz SWCNJUSEQZZHJX-VOTSOKGWSA-N -1 2 351.340 1.363 50 0 FDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)N[C@@H](C)C(=O)[O-])cc2)no1 ZINC000020533563 518853449 /nfs/dbraw/zinc/85/34/49/518853449.db2.gz GHLMVTSBBIWJDC-VIFPVBQESA-N -1 2 368.371 1.378 50 0 FDAALM Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc2c(cc1C(=O)[O-])OCCCO2 ZINC000032848012 519546073 /nfs/dbraw/zinc/54/60/73/519546073.db2.gz BPHAFUOPFJUQRK-UHFFFAOYSA-N -1 2 367.383 1.687 50 0 FDAALM O=C([O-])CCC(=O)c1cccc(NS(=O)(=O)c2cnc3n2CCC3)c1 ZINC000437678113 681807577 /nfs/dbraw/zinc/80/75/77/681807577.db2.gz AOLNGQAYHLYIIM-UHFFFAOYSA-N -1 2 363.395 1.678 50 0 FDAALM CN1CC[NH+](Cc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)nc2)CC1 ZINC000534655967 540395150 /nfs/dbraw/zinc/39/51/50/540395150.db2.gz AJTKIDKMPZWLCV-UHFFFAOYSA-N -1 2 355.394 1.892 50 0 FDAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)NCCC(=O)[O-] ZINC000002113288 206153214 /nfs/dbraw/zinc/15/32/14/206153214.db2.gz HQDMKVWTQXIZDF-UHFFFAOYSA-N -1 2 353.758 1.984 50 0 biogenic FDAALM COc1ccc(CCC(=O)[O-])cc1NS(=O)(=O)c1c(C)cnn1C ZINC000285047577 675788237 /nfs/dbraw/zinc/78/82/37/675788237.db2.gz JKZBLQFOLDYFJH-UHFFFAOYSA-N -1 2 353.400 1.555 50 0 FDAALM CCn1nccc1S(=O)(=O)Nc1cc(C(=O)[O-])cc(OC)c1OC ZINC000274386388 181082847 /nfs/dbraw/zinc/08/28/47/181082847.db2.gz BJNWYPFUBQYLGS-UHFFFAOYSA-N -1 2 355.372 1.419 50 0 FDAALM O=C([O-])CCc1nnc(S[C@@H]2CCc3ccccc3NC2=O)[nH]c1=O ZINC000020724544 518857873 /nfs/dbraw/zinc/85/78/73/518857873.db2.gz SJHCJESRUUJJNZ-GFCCVEGCSA-N -1 2 360.395 1.228 50 0 FDAALM COc1cc(OC)c(C[N@@H+]2Cc3[nH]cnc3C[C@H]2C(=O)[O-])c(C(=O)[O-])c1 ZINC000095531007 525107131 /nfs/dbraw/zinc/10/71/31/525107131.db2.gz WOUVNQWMJIRGMF-AWEZNQCLSA-N -1 2 361.354 1.137 50 0 FDAALM COc1cc(OC)c(C[N@H+]2Cc3[nH]cnc3C[C@H]2C(=O)[O-])c(C(=O)[O-])c1 ZINC000095531007 525107140 /nfs/dbraw/zinc/10/71/40/525107140.db2.gz WOUVNQWMJIRGMF-AWEZNQCLSA-N -1 2 361.354 1.137 50 0 FDAALM COC(=O)c1sccc1S(=O)(=O)Nc1c(C)nn(CC(=O)[O-])c1C ZINC000055272037 205212704 /nfs/dbraw/zinc/21/27/04/205212704.db2.gz OGFKXOVHCVCZSI-UHFFFAOYSA-N -1 2 373.412 1.233 50 0 FDAALM Cc1ccc([C@H](CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)[NH+](C)C)cc1 ZINC000058202853 205259489 /nfs/dbraw/zinc/25/94/89/205259489.db2.gz QAOVFPLDDKMHIM-HNNXBMFYSA-N -1 2 367.409 1.365 50 0 FDAALM O=C([O-])CCc1cc2n(n1)CCCN(Cc1nc(=O)c3sccc3[nH]1)C2 ZINC000072421761 522253149 /nfs/dbraw/zinc/25/31/49/522253149.db2.gz FWINSWKTQHYHKZ-UHFFFAOYSA-N -1 2 373.438 1.604 50 0 FDAALM COc1ccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)c(OC)c1 ZINC000009306001 204362295 /nfs/dbraw/zinc/36/22/95/204362295.db2.gz DAIJIZTXIKELLE-UHFFFAOYSA-N -1 2 367.294 1.524 50 0 FDAALM COc1ccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)c(OC)c1 ZINC000009306001 204362298 /nfs/dbraw/zinc/36/22/98/204362298.db2.gz DAIJIZTXIKELLE-UHFFFAOYSA-N -1 2 367.294 1.524 50 0 FDAALM Cn1cnnc1-c1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000072313019 522212981 /nfs/dbraw/zinc/21/29/81/522212981.db2.gz MXFMIKUVEMJZKX-UHFFFAOYSA-N -1 2 374.378 1.687 50 0 FDAALM Cc1c(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)cnn1[C@H]1CCOC1 ZINC000451100497 538186477 /nfs/dbraw/zinc/18/64/77/538186477.db2.gz UURJOARJXSTKQS-NSHDSACASA-N -1 2 369.374 1.791 50 0 FDAALM Cc1ccc(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)cc1C(=O)[O-] ZINC000484799875 538805847 /nfs/dbraw/zinc/80/58/47/538805847.db2.gz UDXHWFKAHOWJLF-LBPRGKRZSA-N -1 2 351.384 1.652 50 0 FDAALM COC[C@H](C)n1ccc(NS(=O)(=O)c2cc(C(=O)[O-])sc2C)n1 ZINC000547962040 542501393 /nfs/dbraw/zinc/50/13/93/542501393.db2.gz XWPYEOTWUCSKSZ-QMMMGPOBSA-N -1 2 359.429 1.959 50 0 FDAALM COCn1nc(C)c(S(=O)(=O)Nc2ccc(F)c(C(=O)[O-])c2)c1C ZINC000463381794 684686995 /nfs/dbraw/zinc/68/69/95/684686995.db2.gz PETUBWOUWLXURS-UHFFFAOYSA-N -1 2 357.363 1.742 50 0 FDAALM CC(C)C(=O)c1ccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])cc1 ZINC000539196097 540932584 /nfs/dbraw/zinc/93/25/84/540932584.db2.gz LHFORADJIOJMGD-UHFFFAOYSA-N -1 2 351.384 1.758 50 0 FDAALM Cc1cccc(C)c1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000022909446 518919905 /nfs/dbraw/zinc/91/99/05/518919905.db2.gz AXMFVAAHWCEPAC-UHFFFAOYSA-N -1 2 362.411 1.942 50 0 FDAALM CCNC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000023805380 518967618 /nfs/dbraw/zinc/96/76/18/518967618.db2.gz KTUBWPVCJPXTQF-UHFFFAOYSA-N -1 2 354.409 1.997 50 0 FDAALM Cn1nnc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)n1 ZINC000127109798 570618386 /nfs/dbraw/zinc/61/83/86/570618386.db2.gz WWNVLYHBAVEHJL-UHFFFAOYSA-N -1 2 352.159 1.016 50 0 FDAALM COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1c(C)nn(C)c1C ZINC000012532608 518618360 /nfs/dbraw/zinc/61/83/60/518618360.db2.gz TUTLGKSLRHAIPM-SOFGYWHQSA-N -1 2 365.411 1.944 50 0 FDAALM O=c1[n-]nnn1-c1ccc(NS(=O)(=O)c2cc(Cl)ccc2O)cc1 ZINC000239351873 537644777 /nfs/dbraw/zinc/64/47/77/537644777.db2.gz AAGHZVVNJWXWSZ-UHFFFAOYSA-N -1 2 367.774 1.115 50 0 FDAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccc2c(c1)OCCO2 ZINC000009530929 207276037 /nfs/dbraw/zinc/27/60/37/207276037.db2.gz JNQDTOHWLOEOFF-UHFFFAOYSA-N -1 2 365.278 1.278 50 0 FDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccc2c(c1)OCCO2 ZINC000009530929 207276041 /nfs/dbraw/zinc/27/60/41/207276041.db2.gz JNQDTOHWLOEOFF-UHFFFAOYSA-N -1 2 365.278 1.278 50 0 FDAALM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(CCF)c2)cc2c1OCCO2 ZINC000629320545 557763147 /nfs/dbraw/zinc/76/31/47/557763147.db2.gz JNORQXFMDPJZQY-UHFFFAOYSA-N -1 2 371.346 1.123 50 0 FDAALM Cc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1C ZINC000016777379 518769956 /nfs/dbraw/zinc/76/99/56/518769956.db2.gz ITCJWFBGQIPNJS-UHFFFAOYSA-N -1 2 362.411 1.942 50 0 FDAALM CC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002112725 518237723 /nfs/dbraw/zinc/23/77/23/518237723.db2.gz TWMYLEWXZNZDAE-NSHDSACASA-N -1 2 353.758 1.982 50 0 biogenic FDAALM C[N@H+]1CCN(C(=O)c2ccc(-n3cnnn3)cc2O)C[C@H]1c1ccccc1 ZINC000214980593 568037277 /nfs/dbraw/zinc/03/72/77/568037277.db2.gz ZOJQFXZJDIHNJB-KRWDZBQOSA-N -1 2 364.409 1.497 50 0 FDAALM Cc1c(NS(=O)(=O)c2cc(F)cc(C(=O)[O-])c2)cnn1[C@@H]1CCOC1 ZINC000451098181 682817133 /nfs/dbraw/zinc/81/71/33/682817133.db2.gz GTSSUEVSDZKGJL-GFCCVEGCSA-N -1 2 369.374 1.791 50 0 FDAALM COc1cc(Cl)cc(CNCc2n[nH]c(=O)[nH]2)c1O[C@H](C)C(=O)[O-] ZINC000952972401 960265641 /nfs/dbraw/zinc/26/56/41/960265641.db2.gz PFPKMDMGACCLQH-SSDOTTSWSA-N -1 2 356.766 1.314 50 0 FDAALM COc1cc(Cl)cc(C[NH2+]Cc2n[nH]c(=O)[n-]2)c1O[C@H](C)C(=O)[O-] ZINC000952972401 960265652 /nfs/dbraw/zinc/26/56/52/960265652.db2.gz PFPKMDMGACCLQH-SSDOTTSWSA-N -1 2 356.766 1.314 50 0 FDAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCCC(=O)[O-] ZINC000002113399 518238661 /nfs/dbraw/zinc/23/86/61/518238661.db2.gz FGZQNHTYQBQYKR-UHFFFAOYSA-N -1 2 353.758 1.984 50 0 biogenic FDAALM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCOCC1)cn2CCC(=O)[O-] ZINC000036359383 208158340 /nfs/dbraw/zinc/15/83/40/208158340.db2.gz WISUTMVDSTWGNS-KRWDZBQOSA-N -1 2 362.382 1.583 50 0 FDAALM CCc1nc(C)c(CC(=O)NC[C@H]2CCCN(c3cccc[nH+]3)C2)c(=O)[nH]1 ZINC000221254623 132276539 /nfs/dbraw/zinc/27/65/39/132276539.db2.gz TVRABPCKTLSNHV-OAHLLOKOSA-N -1 2 369.469 1.611 50 0 FDAALM Cc1cc(C)cc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c1 ZINC000004317165 518294352 /nfs/dbraw/zinc/29/43/52/518294352.db2.gz UXCQILBKTCBNQH-UHFFFAOYSA-N -1 2 362.411 1.530 50 0 FDAALM O=C([O-])CCc1nnc(SCC(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000016806858 211170295 /nfs/dbraw/zinc/17/02/95/211170295.db2.gz OKHBSRKHSYEBCU-UHFFFAOYSA-N -1 2 352.347 1.464 50 0 FDAALM COc1cc2[n-]c(O)c(C(=O)NCc3cccnc3)c(=O)c2cc1OC ZINC000018144463 220224670 /nfs/dbraw/zinc/22/46/70/220224670.db2.gz YNEUUQKFIYZSFC-UHFFFAOYSA-N -1 2 355.350 1.576 50 0 biogenic,in-vitro FDAALM O=C([O-])c1cccc(NC(=O)C[C@@H]2SC(N3CCOCC3)=NC2=O)c1 ZINC000012408050 518610649 /nfs/dbraw/zinc/61/06/49/518610649.db2.gz SBHVSPDDNPTFEZ-LBPRGKRZSA-N -1 2 363.395 1.044 50 0 FDAALM Cc1c(S(=O)(=O)Nc2cccc(C(=O)CCC(=O)[O-])c2)cnn1C ZINC000291951425 537693075 /nfs/dbraw/zinc/69/30/75/537693075.db2.gz QOEYTTMZBCHPJA-UHFFFAOYSA-N -1 2 351.384 1.577 50 0 FDAALM COc1cc2[n-]c(O)c(C(=O)NCc3ccccn3)c(=O)c2cc1OC ZINC000017719703 211186047 /nfs/dbraw/zinc/18/60/47/211186047.db2.gz WXHBSPUVISMMBF-UHFFFAOYSA-N -1 2 355.350 1.576 50 0 FDAALM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCOCC1)cn2CCC(=O)[O-] ZINC000036359384 519621605 /nfs/dbraw/zinc/62/16/05/519621605.db2.gz WISUTMVDSTWGNS-QGZVFWFLSA-N -1 2 362.382 1.583 50 0 FDAALM Cc1cccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c1C ZINC000016777381 211168411 /nfs/dbraw/zinc/16/84/11/211168411.db2.gz DUPUZDWNBLVWMK-UHFFFAOYSA-N -1 2 362.411 1.942 50 0 FDAALM CCc1cccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c1 ZINC000004317147 518295024 /nfs/dbraw/zinc/29/50/24/518295024.db2.gz YAKUTZWPMNVGIF-UHFFFAOYSA-N -1 2 362.411 1.475 50 0 FDAALM O=C([O-])CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000016777409 211167845 /nfs/dbraw/zinc/16/78/45/211167845.db2.gz NQDNBGLXJWWWCH-UHFFFAOYSA-N -1 2 368.802 1.979 50 0 FDAALM O=C([O-])/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001699070 210366265 /nfs/dbraw/zinc/36/62/65/210366265.db2.gz ALXRUJOUFGNSHT-AATRIKPKSA-N -1 2 353.381 1.523 50 0 FDAALM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc2c(=O)[nH][nH]c(=O)c12 ZINC000252639030 537250944 /nfs/dbraw/zinc/25/09/44/537250944.db2.gz YHLJEUKQNRTOIJ-UHFFFAOYSA-N -1 2 362.349 1.407 50 0 FDAALM Cc1ccc(C)c(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c1 ZINC000022909463 211368342 /nfs/dbraw/zinc/36/83/42/211368342.db2.gz UEJYRYOJILHSSE-UHFFFAOYSA-N -1 2 362.411 1.942 50 0 FDAALM COCCn1nc(C)c(NS(=O)(=O)c2csc(C(=O)[O-])c2)c1C ZINC000267535719 601234399 /nfs/dbraw/zinc/23/43/99/601234399.db2.gz VMVAQWJGFABBKL-UHFFFAOYSA-N -1 2 359.429 1.707 50 0 FDAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccc2c(c1)OCO2 ZINC000013548597 211039850 /nfs/dbraw/zinc/03/98/50/211039850.db2.gz WXNQEXHYGIPCHF-UHFFFAOYSA-N -1 2 351.251 1.236 50 0 FDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccc2c(c1)OCO2 ZINC000013548597 211039853 /nfs/dbraw/zinc/03/98/53/211039853.db2.gz WXNQEXHYGIPCHF-UHFFFAOYSA-N -1 2 351.251 1.236 50 0 FDAALM O=C([O-])COc1ccc(S(=O)(=O)Nc2cc3n(n2)CCCC3)cc1 ZINC000285111057 537610109 /nfs/dbraw/zinc/61/01/09/537610109.db2.gz OQWNUGUTKJSFAF-UHFFFAOYSA-N -1 2 351.384 1.484 50 0 FDAALM COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)Nc1c(C)nn(C)c1C ZINC000096859303 222135651 /nfs/dbraw/zinc/13/56/51/222135651.db2.gz TUTLGKSLRHAIPM-VURMDHGXSA-N -1 2 365.411 1.944 50 0 FDAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NC2CC2)cc1 ZINC000075126777 522882705 /nfs/dbraw/zinc/88/27/05/522882705.db2.gz NHXLGXYYIZQIOI-UHFFFAOYSA-N -1 2 364.379 1.979 50 0 FDAALM COC[C@H](C)n1ccc(NS(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)n1 ZINC000489023833 538784509 /nfs/dbraw/zinc/78/45/09/538784509.db2.gz QDDRPPPKNHAHLX-VIFPVBQESA-N -1 2 357.363 1.729 50 0 FDAALM N=c1[nH]nc(CNC(=O)N2CCC[N@H+](CCCc3ccccc3)CC2)s1 ZINC000584884298 551564490 /nfs/dbraw/zinc/56/44/90/551564490.db2.gz KWBLSORBCYXHFD-UHFFFAOYSA-N -1 2 374.514 1.970 50 0 FDAALM CCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000016806865 220194862 /nfs/dbraw/zinc/19/48/62/220194862.db2.gz CVVRXZCFZQZZPW-UHFFFAOYSA-N -1 2 362.411 1.888 50 0 FDAALM CC(C)Cn1nc(C(=O)[O-])c2c1CCN(C(=O)CCc1cc(=O)[nH]o1)C2 ZINC000067855785 221296755 /nfs/dbraw/zinc/29/67/55/221296755.db2.gz FARCVMIGPATKMH-UHFFFAOYSA-N -1 2 362.386 1.448 50 0 FDAALM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)ccc1F ZINC000096123415 525136238 /nfs/dbraw/zinc/13/62/38/525136238.db2.gz JMJXRUNUKWTAGZ-UHFFFAOYSA-N -1 2 369.374 1.873 50 0 FDAALM Cc1c(NS(=O)(=O)c2cc(F)cc(C(=O)[O-])c2)cnn1[C@H]1CCOC1 ZINC000451098186 682817057 /nfs/dbraw/zinc/81/70/57/682817057.db2.gz GTSSUEVSDZKGJL-LBPRGKRZSA-N -1 2 369.374 1.791 50 0 FDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)[O-])cc2)no1 ZINC000000836022 219328639 /nfs/dbraw/zinc/32/86/39/219328639.db2.gz ZXGQNVUADFSGGQ-UHFFFAOYSA-N -1 2 353.356 1.587 50 0 FDAALM O=C([O-])c1cc(NS(=O)(=O)c2cnn([C@@H]3CCOC3)c2)ccc1F ZINC000269719094 180370533 /nfs/dbraw/zinc/37/05/33/180370533.db2.gz TXERNWRATHXSTE-SNVBAGLBSA-N -1 2 355.347 1.483 50 0 FDAALM Cc1nn(CC(=O)[O-])c(C)c1NS(=O)(=O)c1cccc2cccnc21 ZINC000055403227 221069593 /nfs/dbraw/zinc/06/95/93/221069593.db2.gz AOOQOEANSHQTPB-UHFFFAOYSA-N -1 2 360.395 1.934 50 0 FDAALM O=S(=O)([N-]NS(=O)(=O)c1ccc2c(c1)CCC2)c1ccccc1 ZINC000008987553 518493106 /nfs/dbraw/zinc/49/31/06/518493106.db2.gz SJOJIRXXTNSPJK-UHFFFAOYSA-N -1 2 352.437 1.347 50 0 FDAALM O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCOCC3)c2c1 ZINC000031809801 519464303 /nfs/dbraw/zinc/46/43/03/519464303.db2.gz ALFNROFHRDMUBC-IDOMTICXSA-N -1 2 373.365 1.205 50 0 FDAALM C[NH+]1CCC2(CC1)CN(C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])CC[N@@H+]2C ZINC000670461378 571356776 /nfs/dbraw/zinc/35/67/76/571356776.db2.gz GVGCXNJJASWJSX-QGZVFWFLSA-N -1 2 374.485 1.104 50 0 FDAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)[O-])cc2)no1 ZINC000016481384 220185261 /nfs/dbraw/zinc/18/52/61/220185261.db2.gz SMQKODKIGHXQLK-UHFFFAOYSA-N -1 2 367.383 1.977 50 0 FDAALM O=C([O-])CCc1nnc(S[C@H]2CCc3ccccc3NC2=O)[nH]c1=O ZINC000020724547 220339305 /nfs/dbraw/zinc/33/93/05/220339305.db2.gz SJHCJESRUUJJNZ-LBPRGKRZSA-N -1 2 360.395 1.228 50 0 FDAALM O=c1[nH]c(=O)n(-c2cccc(F)c2)c(O)c1[C@@H]1[NH2+]CCc2ccccc21 ZINC000101041983 222260499 /nfs/dbraw/zinc/26/04/99/222260499.db2.gz KSHMSKQUGOXYNO-MRXNPFEDSA-N -1 2 353.353 1.606 50 0 FDAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)cnc1N1CCOCC1 ZINC000035397690 519607352 /nfs/dbraw/zinc/60/73/52/519607352.db2.gz UVIIMKKQKMQVCC-UHFFFAOYSA-N -1 2 369.424 1.479 50 0 FDAALM CC[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002112727 204025678 /nfs/dbraw/zinc/02/56/78/204025678.db2.gz TWMYLEWXZNZDAE-LLVKDONJSA-N -1 2 353.758 1.982 50 0 biogenic FDAALM COc1ccc(OC)c(NC(=O)COc2ccccc2[P@@](=O)([O-])O)c1 ZINC000009302840 204360382 /nfs/dbraw/zinc/36/03/82/204360382.db2.gz ZRSQIYJHXGHOBQ-UHFFFAOYSA-N -1 2 367.294 1.524 50 0 in-vitro FDAALM COc1ccc(OC)c(NC(=O)COc2ccccc2[P@](=O)([O-])O)c1 ZINC000009302840 204360385 /nfs/dbraw/zinc/36/03/85/204360385.db2.gz ZRSQIYJHXGHOBQ-UHFFFAOYSA-N -1 2 367.294 1.524 50 0 in-vitro FDAALM O=C(COc1ccccc1[P@](=O)([O-])O)NCc1ccccc1Cl ZINC000009419358 204367223 /nfs/dbraw/zinc/36/72/23/204367223.db2.gz UISAOMNTFZBMQN-UHFFFAOYSA-N -1 2 355.714 1.838 50 0 FDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)NCc1ccccc1Cl ZINC000009419358 204367227 /nfs/dbraw/zinc/36/72/27/204367227.db2.gz UISAOMNTFZBMQN-UHFFFAOYSA-N -1 2 355.714 1.838 50 0 FDAALM COc1cc2[n-]c(O)c(C(=O)NCCCOC(C)C)c(=O)c2cc1OC ZINC000009088460 518497911 /nfs/dbraw/zinc/49/79/11/518497911.db2.gz QNENCVODIUJNBO-UHFFFAOYSA-N -1 2 364.398 1.796 50 0 biogenic FDAALM Cn1ncc(NS(=O)(=O)c2ccc(Br)s2)c1C(=O)[O-] ZINC000095455632 525072583 /nfs/dbraw/zinc/07/25/83/525072583.db2.gz FWXJNNRSGSQQGI-UHFFFAOYSA-N -1 2 366.218 1.743 50 0 FDAALM CC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000005652275 204219096 /nfs/dbraw/zinc/21/90/96/204219096.db2.gz BOLXTNXQRYLGMF-UHFFFAOYSA-N -1 2 360.438 1.374 50 0 FDAALM COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CC[NH+](C)CC1)cn2CC(=O)[O-] ZINC000036357345 205011619 /nfs/dbraw/zinc/01/16/19/205011619.db2.gz WOLWVJSTEXLZDJ-QGZVFWFLSA-N -1 2 361.398 1.108 50 0 FDAALM COC(=O)c1sccc1S(=O)(=O)Nc1ccc(CC(=O)[O-])cc1 ZINC000012652623 206295215 /nfs/dbraw/zinc/29/52/15/206295215.db2.gz HDWWISRVSYBJCT-UHFFFAOYSA-N -1 2 355.393 1.963 50 0 FDAALM O=c1[nH]c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)n1CCc1ccccc1 ZINC000020410497 206330499 /nfs/dbraw/zinc/33/04/99/206330499.db2.gz DMYDHSNULWPSNS-GOSISDBHSA-N -1 2 363.417 1.720 50 0 biogenic FDAALM O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1[C@@H]1[NH2+]CCc2ccccc21 ZINC000020410497 206330504 /nfs/dbraw/zinc/33/05/04/206330504.db2.gz DMYDHSNULWPSNS-GOSISDBHSA-N -1 2 363.417 1.720 50 0 biogenic FDAALM CCc1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000022909493 518920159 /nfs/dbraw/zinc/92/01/59/518920159.db2.gz IGZOGSGMBJIARD-UHFFFAOYSA-N -1 2 362.411 1.888 50 0 FDAALM O=C([O-])CCc1nnc(SCC(=O)Nc2ccccc2F)[nH]c1=O ZINC000004317139 204132900 /nfs/dbraw/zinc/13/29/00/204132900.db2.gz NVMNRLWGIMYOJZ-UHFFFAOYSA-N -1 2 352.347 1.052 50 0 FDAALM COC[C@@H](C)n1ccc(NS(=O)(=O)c2cc(C(=O)[O-])sc2C)n1 ZINC000547962039 542501243 /nfs/dbraw/zinc/50/12/43/542501243.db2.gz XWPYEOTWUCSKSZ-MRVPVSSYSA-N -1 2 359.429 1.959 50 0 FDAALM CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)[O-])cs2)cc1 ZINC000011730770 518571385 /nfs/dbraw/zinc/57/13/85/518571385.db2.gz RTTDXWGPFHEOHK-UHFFFAOYSA-N -1 2 355.397 1.529 50 0 FDAALM Cc1cc(N2Cc3[nH]cnc3C[C@H]2C(=O)[O-])nc(-c2ccccc2O)n1 ZINC000097766536 525195254 /nfs/dbraw/zinc/19/52/54/525195254.db2.gz RZPMJCWBQJJYNH-AWEZNQCLSA-N -1 2 351.366 1.897 50 0 FDAALM Cc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)c(C)c1 ZINC000016806863 518769692 /nfs/dbraw/zinc/76/96/92/518769692.db2.gz WKGXWDCBJKGQJA-UHFFFAOYSA-N -1 2 362.411 1.942 50 0 FDAALM CCc1nc(C)c(CC(=O)NC[C@@H]2CCCN(c3cccc[nH+]3)C2)c(=O)[nH]1 ZINC000221254563 132276390 /nfs/dbraw/zinc/27/63/90/132276390.db2.gz TVRABPCKTLSNHV-HNNXBMFYSA-N -1 2 369.469 1.611 50 0 FDAALM O=C(c1c[nH]c2nc(=O)[n-]c(=O)c-2c1)c1cc(Br)ccc1O ZINC000014160669 518679384 /nfs/dbraw/zinc/67/93/84/518679384.db2.gz ZFGZVDKVPWQDQT-UHFFFAOYSA-N -1 2 362.139 1.311 50 0 FDAALM COc1cc(C(=O)[O-])cc(NS(=O)(=O)c2c(C)cnn2C)c1OC ZINC000285248400 675810969 /nfs/dbraw/zinc/81/09/69/675810969.db2.gz UPIQFRVEPWKDBF-UHFFFAOYSA-N -1 2 355.372 1.245 50 0 FDAALM COc1ccccc1CNC(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009476738 207272726 /nfs/dbraw/zinc/27/27/26/207272726.db2.gz HBNAANXYZRLNBA-UHFFFAOYSA-N -1 2 351.295 1.193 50 0 FDAALM COc1ccccc1CNC(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009476738 207272730 /nfs/dbraw/zinc/27/27/30/207272730.db2.gz HBNAANXYZRLNBA-UHFFFAOYSA-N -1 2 351.295 1.193 50 0 FDAALM COc1ccc(CNC(=O)COc2ccccc2[P@@](=O)([O-])O)cc1 ZINC000009576221 207276686 /nfs/dbraw/zinc/27/66/86/207276686.db2.gz NXUWQIAFHSVMBM-UHFFFAOYSA-N -1 2 351.295 1.193 50 0 FDAALM COc1ccc(CNC(=O)COc2ccccc2[P@](=O)([O-])O)cc1 ZINC000009576221 207276690 /nfs/dbraw/zinc/27/66/90/207276690.db2.gz NXUWQIAFHSVMBM-UHFFFAOYSA-N -1 2 351.295 1.193 50 0 FDAALM COC(=O)c1ccccc1NC(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009547562 207276710 /nfs/dbraw/zinc/27/67/10/207276710.db2.gz SKAIMZQRRYBJRU-UHFFFAOYSA-N -1 2 365.278 1.294 50 0 FDAALM COC(=O)c1ccccc1NC(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009547562 207276714 /nfs/dbraw/zinc/27/67/14/207276714.db2.gz SKAIMZQRRYBJRU-UHFFFAOYSA-N -1 2 365.278 1.294 50 0 FDAALM O=C([O-])CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000016096912 518742432 /nfs/dbraw/zinc/74/24/32/518742432.db2.gz AHSVEECIVCJOCX-UHFFFAOYSA-N -1 2 354.409 1.753 50 0 FDAALM O=C([O-])CCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000016806867 518770017 /nfs/dbraw/zinc/77/00/17/518770017.db2.gz RXQYNYFBDJPZGP-UHFFFAOYSA-N -1 2 368.802 1.979 50 0 FDAALM O=C([O-])c1cccc(NC(=O)C[C@H]2SC(N3CCOCC3)=NC2=O)c1 ZINC000012408051 207371343 /nfs/dbraw/zinc/37/13/43/207371343.db2.gz SBHVSPDDNPTFEZ-GFCCVEGCSA-N -1 2 363.395 1.044 50 0 FDAALM O=C([O-])CCc1nnc(SCC(=O)Nc2cccc(F)c2)[nH]c1=O ZINC000016806857 518770313 /nfs/dbraw/zinc/77/03/13/518770313.db2.gz CIGFTNLJGOBQCL-UHFFFAOYSA-N -1 2 352.347 1.464 50 0 FDAALM COc1cc(S(=O)(=O)Nc2cnn(C(C)C)c2)cc(C(=O)[O-])c1OC ZINC000327349138 676591721 /nfs/dbraw/zinc/59/17/21/676591721.db2.gz IEPMAPWSHKSLAW-UHFFFAOYSA-N -1 2 369.399 1.980 50 0 FDAALM Cc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1cnn(C)c1C(=O)[O-] ZINC000542235783 541360302 /nfs/dbraw/zinc/36/03/02/541360302.db2.gz RHFQORLLAJZTOQ-UHFFFAOYSA-N -1 2 355.420 1.388 50 0 FDAALM COC(=O)[C@H](CCCCNC(=O)C(F)(F)F)[N-]C(=O)C(F)(F)F ZINC000002516188 518243798 /nfs/dbraw/zinc/24/37/98/518243798.db2.gz RENGOOCYAJRSCR-LURJTMIESA-N -1 2 352.231 1.055 50 0 FDAALM COc1ccc(CCC(=O)[O-])cc1NS(=O)(=O)c1cnc2n1CCC2 ZINC000484970645 538813161 /nfs/dbraw/zinc/81/31/61/538813161.db2.gz HCRJLPQBJYHQJH-UHFFFAOYSA-N -1 2 365.411 1.656 50 0 FDAALM Cc1c(Br)cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccn(C)n1 ZINC000084028340 208317431 /nfs/dbraw/zinc/31/74/31/208317431.db2.gz HUMFSFQMEUCVJS-UHFFFAOYSA-N -1 2 374.216 1.990 50 0 FDAALM O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000013079024 518651337 /nfs/dbraw/zinc/65/13/37/518651337.db2.gz OIWMDXWIYKTYJV-UHFFFAOYSA-N -1 2 370.333 1.580 50 0 FDAALM O=C([O-])OCCCOCCOCCOCCOCCCOC(=O)O ZINC000328577997 210145470 /nfs/dbraw/zinc/14/54/70/210145470.db2.gz DZCFXEIHXGWCCM-UHFFFAOYSA-N -1 2 354.352 1.222 50 0 FDAALM Cn1ncc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1C(=O)[O-] ZINC000537640252 540755373 /nfs/dbraw/zinc/75/53/73/540755373.db2.gz MRIQMMHMJMKUOF-UHFFFAOYSA-N -1 2 353.356 1.080 50 0 FDAALM O=c1occ(C[N@@H+]2CCc3ccccc3C2)c(O)c1CN1CCOCC1 ZINC000100797127 222253782 /nfs/dbraw/zinc/25/37/82/222253782.db2.gz KMBMOQWCTXCYID-UHFFFAOYSA-N -1 2 356.422 1.736 50 0 biogenic FDAALM O=c1occ(C[N@H+]2CCc3ccccc3C2)c(O)c1CN1CCOCC1 ZINC000100797127 222253784 /nfs/dbraw/zinc/25/37/84/222253784.db2.gz KMBMOQWCTXCYID-UHFFFAOYSA-N -1 2 356.422 1.736 50 0 biogenic FDAALM O=c1cc(C[N@H+]2CC[C@]3(C2)CCCN(CC2CCC2)C3=O)nc2[nH]cnn21 ZINC000101938710 222286797 /nfs/dbraw/zinc/28/67/97/222286797.db2.gz MZEBDLJNAZFFHE-IBGZPJMESA-N -1 2 370.457 1.032 50 0 FDAALM COc1cc(C(=O)Oc2ccccc2[P@@](=O)([O-])O)cc(OC)c1OC ZINC000009303641 518501114 /nfs/dbraw/zinc/50/11/14/518501114.db2.gz MVSNKFLOTWDKAY-UHFFFAOYSA-N -1 2 368.278 1.735 50 0 FDAALM COc1cc(C(=O)Oc2ccccc2[P@](=O)([O-])O)cc(OC)c1OC ZINC000009303641 518501119 /nfs/dbraw/zinc/50/11/19/518501119.db2.gz MVSNKFLOTWDKAY-UHFFFAOYSA-N -1 2 368.278 1.735 50 0 FDAALM O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1 ZINC000013360004 220065873 /nfs/dbraw/zinc/06/58/73/220065873.db2.gz ZNMXZHYRSZRWCU-UHFFFAOYSA-N -1 2 352.343 1.441 50 0 FDAALM CC[NH+]1CCN(CCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)CC1 ZINC000020644366 220337421 /nfs/dbraw/zinc/33/74/21/220337421.db2.gz FEIMRSPNXFNKPM-UHFFFAOYSA-N -1 2 362.455 1.051 50 0 FDAALM Cc1c(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)cnn1[C@@H]1CCOC1 ZINC000451100496 538186226 /nfs/dbraw/zinc/18/62/26/538186226.db2.gz UURJOARJXSTKQS-LLVKDONJSA-N -1 2 369.374 1.791 50 0 FDAALM COc1cc(OC)c(NS(=O)(=O)c2c(C)nn(C)c2C)c(C(=O)[O-])c1 ZINC000097164261 222165494 /nfs/dbraw/zinc/16/54/94/222165494.db2.gz CEKHMAZKSLOAGT-UHFFFAOYSA-N -1 2 369.399 1.553 50 0 FDAALM O=c1[nH]c(=O)n(-c2cccc(F)c2)c(O)c1[C@H]1[NH2+]CCc2ccccc21 ZINC000101041982 222260834 /nfs/dbraw/zinc/26/08/34/222260834.db2.gz KSHMSKQUGOXYNO-INIZCTEOSA-N -1 2 353.353 1.606 50 0 FDAALM O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCOCC3)c2c1 ZINC000031809796 519463956 /nfs/dbraw/zinc/46/39/56/519463956.db2.gz ALFNROFHRDMUBC-REMYHPOOSA-N -1 2 373.365 1.205 50 0 FDAALM O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CO[P@](=O)([O-])O ZINC000001530922 210357463 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