smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000000074681 206211533 /nfs/dbraw/zinc/21/15/33/206211533.db2.gz IKZDWAUXUYHKMZ-UHFFFAOYSA-N -2 0 345.298 3.204 50 0 EGAARL Cc1ccc(S(=O)(=O)[N-]c2c3ccccc3[nH]c2C(=O)[O-])c(C)c1 ZINC000002438804 201532272 /nfs/dbraw/zinc/53/22/72/201532272.db2.gz KUNQCYZLOXEYIF-UHFFFAOYSA-N -2 0 344.392 3.284 50 0 EGAARL Cc1cc(C)c(NC(=O)c2ccc(C(=O)[O-])cc2C(=O)[O-])c(C)c1 ZINC000004828579 301189649 /nfs/dbraw/zinc/18/96/49/301189649.db2.gz ONRMWOURASQYOP-UHFFFAOYSA-N -2 0 327.336 3.261 50 0 EGAARL CCc1cc2c(cc1[O-])oc(C(=O)[O-])c(-c1nc(C)cs1)c2=O ZINC000019702839 202017514 /nfs/dbraw/zinc/01/75/14/202017514.db2.gz PFGDGIBMAMLUQT-UHFFFAOYSA-N -2 0 331.349 3.191 50 0 biogenic EGAARL O=C([O-])CC[P@@](=O)([O-])[C@@H](NCc1ccccc1)c1ccccc1 ZINC000004029365 304064010 /nfs/dbraw/zinc/06/40/10/304064010.db2.gz PCJXXQULYWFRDT-QGZVFWFLSA-N -2 0 333.324 3.220 50 0 biogenic EGAARL CC(=O)Oc1ccc(CC(=O)[O-])cc1Sc1ccccc1C(=O)[O-] ZINC000000347472 452567765 /nfs/dbraw/zinc/56/77/65/452567765.db2.gz KGGKLMBSMMKSIF-UHFFFAOYSA-N -2 0 346.360 3.088 50 0 EGAARL O=C([O-])C1CCC(Cn2c(=O)c3cc(F)ccc3[n-]c2=S)CC1 ZINC000000425300 452587713 /nfs/dbraw/zinc/58/77/13/452587713.db2.gz NDMXOFINGGYFFF-UHFFFAOYSA-N -2 0 336.388 3.089 50 0 EGAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000096305770 454318812 /nfs/dbraw/zinc/31/88/12/454318812.db2.gz KGEOMZQARNECNB-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(C)c1 ZINC000000581958 452627201 /nfs/dbraw/zinc/62/72/01/452627201.db2.gz AQABOWZIGHACEE-UHFFFAOYSA-N -2 0 339.800 3.456 50 0 EGAARL Cc1[n-]n(-c2ccccc2)c(=O)c1-c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100019267 454463821 /nfs/dbraw/zinc/46/38/21/454463821.db2.gz FORCWSNQDMPPOC-QZTJIDSGSA-N -2 0 346.390 3.064 50 0 EGAARL CN1c2ccc(CC(=O)[O-])cc2Sc2ccc(CC(=O)[O-])cc21 ZINC000075286895 203312121 /nfs/dbraw/zinc/31/21/21/203312121.db2.gz VUAGUWFBEGNPHN-UHFFFAOYSA-N -2 0 329.377 3.173 50 0 EGAARL CC(C)CC[C@H](C(=O)[O-])[C@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000002116018 452686791 /nfs/dbraw/zinc/68/67/91/452686791.db2.gz CNEPDGBDXWCIAM-DOMZBBRYSA-N -2 0 335.400 3.487 50 0 biogenic EGAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000003177775 452746857 /nfs/dbraw/zinc/74/68/57/452746857.db2.gz OZBBYFCITOSXSJ-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC000036384867 453927551 /nfs/dbraw/zinc/92/75/51/453927551.db2.gz ACEDPXHBPQFHBN-UHFFFAOYSA-N -2 0 325.773 3.147 50 0 EGAARL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1C ZINC000000582405 452627895 /nfs/dbraw/zinc/62/78/95/452627895.db2.gz VEOGVLXHXVOZSC-UHFFFAOYSA-N -2 0 339.800 3.456 50 0 EGAARL Cc1c(-c2nc3cc(C(=O)[O-])ccc3[nH]2)c2ccccc2n1CC(=O)[O-] ZINC000067696068 215189993 /nfs/dbraw/zinc/18/99/93/215189993.db2.gz WMUQUBVKLPCVPF-UHFFFAOYSA-N -2 0 349.346 3.276 50 0 EGAARL Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000000582544 452627915 /nfs/dbraw/zinc/62/79/15/452627915.db2.gz CTPZLZGKFXJXTR-UHFFFAOYSA-N -2 0 325.773 3.147 50 0 EGAARL Cc1[n-]n(-c2ccccc2)c(=O)c1-c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000004012065 210100565 /nfs/dbraw/zinc/10/05/65/210100565.db2.gz FORCWSNQDMPPOC-HDICACEKSA-N -2 0 346.390 3.064 50 0 EGAARL CCOc1cc(C)c(C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000008714936 453226729 /nfs/dbraw/zinc/22/67/29/453226729.db2.gz BUHOGLVOKVBBTD-UHFFFAOYSA-N -2 0 349.408 3.201 50 0 EGAARL Cc1c(C(=O)[O-])sc2ncnc(Nc3cccc(C(=O)[O-])c3)c12 ZINC000020328384 212119359 /nfs/dbraw/zinc/11/93/59/212119359.db2.gz ZXFLWHHRWMIVOP-UHFFFAOYSA-N -2 0 329.337 3.140 50 0 EGAARL COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000008767812 211002888 /nfs/dbraw/zinc/00/28/88/211002888.db2.gz WIMBLWFLKNPNMH-UHFFFAOYSA-N -2 0 349.408 3.318 50 0 EGAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000000074683 452498607 /nfs/dbraw/zinc/49/86/07/452498607.db2.gz HKJTZBUKXLSHKI-UHFFFAOYSA-N -2 0 345.298 3.204 50 0 EGAARL Cc1cc(-n2[n-]c(-c3ccccc3)cc2=O)nc(-c2ccccc2[O-])n1 ZINC000022341231 1291212961 /nfs/dbraw/zinc/21/29/61/1291212961.db2.gz JBXFNSHHOAUFBV-UHFFFAOYSA-N -2 0 344.374 3.299 50 0 EGAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000095945917 454235370 /nfs/dbraw/zinc/23/53/70/454235370.db2.gz UFBRKWWVSDEITA-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL O=P([O-])([O-])Oc1c[nH]c2ccc(Br)c(Cl)c12 ZINC000002020103 452683408 /nfs/dbraw/zinc/68/34/08/452683408.db2.gz QRXMUCSWCMTJGU-UHFFFAOYSA-N -2 0 326.470 3.055 50 0 in-vitro EGAARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC000000074505 452497693 /nfs/dbraw/zinc/49/76/93/452497693.db2.gz OQVKEWCFAUMVMZ-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000000296069 452556251 /nfs/dbraw/zinc/55/62/51/452556251.db2.gz OHSURHKNUAUYHW-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL CCc1cccc(CC)c1NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-] ZINC000027529599 453817650 /nfs/dbraw/zinc/81/76/50/453817650.db2.gz JYJHGSBFQKOJNI-UHFFFAOYSA-N -2 0 341.363 3.460 50 0 EGAARL Cn1c2ccccc2c([O-])c(Sc2ccccc2C(=O)[O-])c1=O ZINC000101492338 454470994 /nfs/dbraw/zinc/47/09/94/454470994.db2.gz MIOLIYSNMZTZGC-UHFFFAOYSA-N -2 0 327.361 3.094 50 0 EGAARL COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000003855901 210080461 /nfs/dbraw/zinc/08/04/61/210080461.db2.gz RCVNLKHSCCDPBD-UHFFFAOYSA-N -2 0 349.408 3.318 50 0 EGAARL O=C([O-])c1cc2ccccc2cc1[N-]S(=O)(=O)c1cccs1 ZINC000020268457 212115954 /nfs/dbraw/zinc/11/59/54/212115954.db2.gz IFDALHUCEBEPTN-UHFFFAOYSA-N -2 0 333.390 3.400 50 0 EGAARL O=C([O-])c1cc(C(=O)[O-])cc(N2CCC(c3ccc(Cl)cc3)=N2)c1 ZINC000004532247 304224034 /nfs/dbraw/zinc/22/40/34/304224034.db2.gz YOKKLWSQUGHCPK-UHFFFAOYSA-N -2 0 344.754 3.351 50 0 EGAARL Cc1ccc(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1Cl ZINC000067172489 215120635 /nfs/dbraw/zinc/12/06/35/215120635.db2.gz ZSOZQOFLHLNARO-UHFFFAOYSA-N -2 0 331.802 3.209 50 0 EGAARL O=C([O-])C[C@H](C(=O)[O-])n1nc(-c2ccccc2)cc1-c1ccccc1 ZINC000004950703 210337314 /nfs/dbraw/zinc/33/73/14/210337314.db2.gz CVEDHYGTBVIGBH-QGZVFWFLSA-N -2 0 336.347 3.318 50 0 EGAARL O=C([O-])CCC1CCN(c2noc(-c3ccccc3)c2C(=O)[O-])CC1 ZINC001772707247 1441417119 /nfs/dbraw/zinc/41/71/19/1441417119.db2.gz ZPJPUCDBXOZVGT-UHFFFAOYSA-N -2 0 344.367 3.121 50 0 EGAARL O=C([O-])c1ccc(-c2ccc(C=C3NC(=O)[N-]C3=O)o2)cc1Cl ZINC000054959716 214261509 /nfs/dbraw/zinc/26/15/09/214261509.db2.gz AILAHVLHOWVZOD-IZZDOVSWSA-N -2 0 332.699 3.319 50 0 EGAARL C[C@H](Oc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)[O-] ZINC000000044208 209387163 /nfs/dbraw/zinc/38/71/63/209387163.db2.gz YOQVHERGOVICCE-JTQLQIEISA-N -2 0 326.304 3.018 50 0 biogenic EGAARL Cc1ccc(SCC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000004826147 210288919 /nfs/dbraw/zinc/28/89/19/210288919.db2.gz WMTMXQYEHSHFFD-UHFFFAOYSA-N -2 0 345.376 3.122 50 0 EGAARL O=C([O-])CSc1ccc(Br)c2cccc(C(=O)[O-])c12 ZINC000004124335 304073074 /nfs/dbraw/zinc/07/30/74/304073074.db2.gz KAUANGMCOFRZNB-UHFFFAOYSA-N -2 0 341.182 3.477 50 0 EGAARL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1C ZINC000000582620 452628442 /nfs/dbraw/zinc/62/84/42/452628442.db2.gz JOCPYUDYLUDHFW-UHFFFAOYSA-N -2 0 339.800 3.456 50 0 EGAARL Cc1cc(S(=O)(=O)[N-]c2c3ccccc3[nH]c2C(=O)[O-])ccc1F ZINC000002196806 452687203 /nfs/dbraw/zinc/68/72/03/452687203.db2.gz FXLCPIXYGZTZFN-UHFFFAOYSA-N -2 0 348.355 3.114 50 0 EGAARL O=C([O-])C12c3ccccc3C(C(=O)[O-])(c3ccccc31)c1ccccc12 ZINC000005061347 452834324 /nfs/dbraw/zinc/83/43/24/452834324.db2.gz FJFUYENSMJWHND-UHFFFAOYSA-N -2 0 342.350 3.151 50 0 EGAARL Cc1ccc(O)c(Nc2c(C(=O)[O-])cnc3ccc(C(=O)[O-])cc32)c1 ZINC000005510900 452880656 /nfs/dbraw/zinc/88/06/56/452880656.db2.gz SMMPFYMSBBQZKM-UHFFFAOYSA-N -2 0 338.319 3.389 50 0 EGAARL CCOc1cc(C)c(C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000032601632 453878978 /nfs/dbraw/zinc/87/89/78/453878978.db2.gz HOESQSMOMQASQE-UHFFFAOYSA-N -2 0 349.408 3.201 50 0 EGAARL Cc1cc2c(ncnc2Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)s1 ZINC000019822026 212073212 /nfs/dbraw/zinc/07/32/12/212073212.db2.gz YUTKKHOJCYZXAI-UHFFFAOYSA-N -2 0 329.337 3.140 50 0 EGAARL [O-]c1c(Br)cc(Br)c([O-])c1Br ZINC000000407087 452579146 /nfs/dbraw/zinc/57/91/46/452579146.db2.gz YADZSMVDNYXOOB-UHFFFAOYSA-N -2 0 346.800 3.385 50 0 EGAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)C3CC3)cc2)cc1C(=O)[O-] ZINC000004649246 201608007 /nfs/dbraw/zinc/60/80/07/201608007.db2.gz UVIHUBUMOSMWHL-UHFFFAOYSA-N -2 0 341.319 3.224 50 0 EGAARL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000000296063 201458017 /nfs/dbraw/zinc/45/80/17/201458017.db2.gz RFKQXXYILVIETM-UHFFFAOYSA-N -2 0 325.773 3.147 50 0 EGAARL O=C([O-])c1c2c(sc1[N-]S(=O)(=O)c1ccccc1)CCCC2 ZINC000000439882 452592574 /nfs/dbraw/zinc/59/25/74/452592574.db2.gz UWCRPWYGSNLEGS-UHFFFAOYSA-N -2 0 337.422 3.126 50 0 EGAARL Cc1[n-]n(-c2ccccc2)c(=O)c1-c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100019264 454463237 /nfs/dbraw/zinc/46/32/37/454463237.db2.gz FORCWSNQDMPPOC-ROUUACIJSA-N -2 0 346.390 3.064 50 0 EGAARL O=C([O-])c1cc(NC(=O)CCCc2ccccc2)cc(C(=O)[O-])c1 ZINC000004913009 210321577 /nfs/dbraw/zinc/32/15/77/210321577.db2.gz RQZIBPHMBBMRRK-UHFFFAOYSA-N -2 0 327.336 3.044 50 0 EGAARL O=C([O-])c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[n-]c2c1 ZINC000003911588 452788943 /nfs/dbraw/zinc/78/89/43/452788943.db2.gz XRBWVGABXZTKKD-UHFFFAOYSA-N -2 0 346.795 3.459 50 0 EGAARL COc1cccc2c1ncc(C(=O)[O-])c2Nc1cccc(C(=O)[O-])c1 ZINC000005510866 452881447 /nfs/dbraw/zinc/88/14/47/452881447.db2.gz CFIBEHANNHVPSD-UHFFFAOYSA-N -2 0 338.319 3.383 50 0 EGAARL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1 ZINC000016527371 601354117 /nfs/dbraw/zinc/35/41/17/601354117.db2.gz BOYYEMJHXYSQRI-UHFFFAOYSA-N -2 0 345.298 3.204 50 0 EGAARL O=C([O-])c1ccc(Cn2c(=O)c3ccc(Cl)cc3[n-]c2=S)cc1 ZINC000000425277 304244771 /nfs/dbraw/zinc/24/47/71/304244771.db2.gz HATCCZURVBJMLD-UHFFFAOYSA-N -2 0 346.795 3.459 50 0 EGAARL O=C([O-])C[C@@H](C(=O)[O-])n1nc(-c2ccccc2)cc1-c1ccccc1 ZINC000004950695 452827366 /nfs/dbraw/zinc/82/73/66/452827366.db2.gz CVEDHYGTBVIGBH-KRWDZBQOSA-N -2 0 336.347 3.318 50 0 EGAARL O=C([O-])c1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1 ZINC000002562176 452704899 /nfs/dbraw/zinc/70/48/99/452704899.db2.gz IQKUFWFXCICUBV-UHFFFAOYSA-N -2 0 327.365 3.207 50 0 EGAARL O=C([O-])c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1O ZINC000004062802 452789993 /nfs/dbraw/zinc/78/99/93/452789993.db2.gz MVQLCFMWNYOPFW-UHFFFAOYSA-N -2 0 343.360 3.044 50 0 EGAARL CCOc1cc(C)c(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000008714925 453226600 /nfs/dbraw/zinc/22/66/00/453226600.db2.gz JJMGJDCNNZKXCJ-UHFFFAOYSA-N -2 0 349.408 3.201 50 0 EGAARL CC[C@H](C)Sc1nc(C(=O)[O-])c(C(=O)[O-])n1Cc1ccccc1 ZINC000141433835 454829367 /nfs/dbraw/zinc/82/93/67/454829367.db2.gz YOJAXHQGDDSVBQ-JTQLQIEISA-N -2 0 334.397 3.218 50 0 EGAARL O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3NC(=O)[N-]C3=O)o2)c1 ZINC000013943904 211658791 /nfs/dbraw/zinc/65/87/91/211658791.db2.gz ZUURVBBHBUXIAZ-IZZDOVSWSA-N -2 0 332.699 3.319 50 0 EGAARL CC(C)c1ccccc1NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-] ZINC000011565809 258054302 /nfs/dbraw/zinc/05/43/02/258054302.db2.gz RTMVUPUTHXFZPI-UHFFFAOYSA-N -2 0 327.336 3.459 50 0 EGAARL CCCn1c2ccc(CC(=O)[O-])cc2c2cc(CC(=O)[O-])ccc21 ZINC000005477967 452876408 /nfs/dbraw/zinc/87/64/08/452876408.db2.gz ZSLNZHWRFBSDPV-UHFFFAOYSA-N -2 0 325.364 3.459 50 0 EGAARL CC1=Nc2ccc(S(=O)(=O)[O-])cc2[C@]1(C)CCCCCC(=O)[O-] ZINC000114766739 454977109 /nfs/dbraw/zinc/97/71/09/454977109.db2.gz GHCMZZOTVCLUBS-MRXNPFEDSA-N -2 0 339.413 3.332 50 0 EGAARL Cc1ccc(Cl)cc1NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-] ZINC000005753991 452900037 /nfs/dbraw/zinc/90/00/37/452900037.db2.gz OZARVJUDVSAOSJ-UHFFFAOYSA-N -2 0 333.727 3.297 50 0 EGAARL CCC1(C(=O)[O-])CCN(c2noc(-c3ccccc3)c2C(=O)[O-])CC1 ZINC001704315298 1416440092 /nfs/dbraw/zinc/44/00/92/1416440092.db2.gz ZTHPGCRLZCUWNK-UHFFFAOYSA-N -2 0 344.367 3.121 50 0 EGAARL Cc1oc2ccc([N-]S(=O)(=O)c3cccs3)cc2c1C(=O)[O-] ZINC000051148926 214080485 /nfs/dbraw/zinc/08/04/85/214080485.db2.gz LWKMEQPUTQDNPU-UHFFFAOYSA-N -2 0 337.378 3.302 50 0 EGAARL Cc1ccc2nc(-c3ccc(OCC(=O)[O-])cc3)cc(C(=O)[O-])c2c1 ZINC000020407686 212125742 /nfs/dbraw/zinc/12/57/42/212125742.db2.gz DLSGRJPDTVWULD-UHFFFAOYSA-N -2 0 337.331 3.372 50 0 EGAARL O=P([O-])([O-])c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000009420390 211081155 /nfs/dbraw/zinc/08/11/55/211081155.db2.gz DRVPBIFJFZTVBQ-UHFFFAOYSA-N -2 0 333.107 3.375 50 0 EGAARL O=P([O-])([O-])Oc1c[nH]c2cc(Cl)c(Br)cc12 ZINC000002546075 452703542 /nfs/dbraw/zinc/70/35/42/452703542.db2.gz CJNPEPJBIHGEMU-UHFFFAOYSA-N -2 0 326.470 3.055 50 0 in-vitro EGAARL O=C([O-])c1cc(NC(=O)Cc2cccc3ccccc32)cc(C(=O)[O-])c1 ZINC000004828596 210290477 /nfs/dbraw/zinc/29/04/77/210290477.db2.gz KLPZFJYSMXGDAF-UHFFFAOYSA-N -2 0 349.342 3.417 50 0 EGAARL CC(C)CC[C@@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000002116016 452684617 /nfs/dbraw/zinc/68/46/17/452684617.db2.gz CNEPDGBDXWCIAM-SWLSCSKDSA-N -2 0 335.400 3.487 50 0 biogenic EGAARL Cc1ccc(S(=O)(=O)[N-]c2c3ccccc3[nH]c2C(=O)[O-])cc1C ZINC000002354821 452694808 /nfs/dbraw/zinc/69/48/08/452694808.db2.gz RIQKYHSKONTEJS-UHFFFAOYSA-N -2 0 344.392 3.284 50 0 EGAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000024100956 453725850 /nfs/dbraw/zinc/72/58/50/453725850.db2.gz HWDNNTAODNWUIC-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL O=C([O-])CC[P@@](=O)([O-])[C@H](NCc1ccccc1)c1ccccc1 ZINC000004029366 304064013 /nfs/dbraw/zinc/06/40/13/304064013.db2.gz PCJXXQULYWFRDT-KRWDZBQOSA-N -2 0 333.324 3.220 50 0 biogenic EGAARL C[C@@H](Oc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)[O-] ZINC000000044209 209387210 /nfs/dbraw/zinc/38/72/10/209387210.db2.gz YOQVHERGOVICCE-SNVBAGLBSA-N -2 0 326.304 3.018 50 0 biogenic EGAARL CC(C)CC[C@H](C(=O)[O-])[C@@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000002116015 278790566 /nfs/dbraw/zinc/79/05/66/278790566.db2.gz CNEPDGBDXWCIAM-WFASDCNBSA-N -2 0 335.400 3.487 50 0 biogenic EGAARL COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000008715814 453225638 /nfs/dbraw/zinc/22/56/38/453225638.db2.gz CLNHEQDJZIJKOY-UHFFFAOYSA-N -2 0 349.408 3.318 50 0 EGAARL CC[C@@H](C)Sc1nc(C(=O)[O-])c(C(=O)[O-])n1Cc1ccccc1 ZINC000141433652 454829703 /nfs/dbraw/zinc/82/97/03/454829703.db2.gz YOJAXHQGDDSVBQ-SNVBAGLBSA-N -2 0 334.397 3.218 50 0 EGAARL CC(C)CC[C@@H](C(=O)[O-])[C@H](C)CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000002116019 278781508 /nfs/dbraw/zinc/78/15/08/278781508.db2.gz CNEPDGBDXWCIAM-IUODEOHRSA-N -2 0 335.400 3.487 50 0 biogenic EGAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000000266770 452549986 /nfs/dbraw/zinc/54/99/86/452549986.db2.gz OPLDPGZGIUEIMK-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL CC1=Nc2ccc(S(=O)(=O)[O-])cc2[C@@]1(C)CCCCCC(=O)[O-] ZINC000114766735 454977137 /nfs/dbraw/zinc/97/71/37/454977137.db2.gz GHCMZZOTVCLUBS-INIZCTEOSA-N -2 0 339.413 3.332 50 0 EGAARL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000000236104 452544088 /nfs/dbraw/zinc/54/40/88/452544088.db2.gz CQEZSDZFELLDDA-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL CC(C)C(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000000237531 452544212 /nfs/dbraw/zinc/54/42/12/452544212.db2.gz QORIEEJPPPLNAA-UHFFFAOYSA-N -2 0 343.335 3.470 50 0 EGAARL COc1ccccc1Nc1c(C(=O)[O-])cnc2ccc(C(=O)[O-])cc21 ZINC000005510782 452880803 /nfs/dbraw/zinc/88/08/03/452880803.db2.gz WXJHSDBAUWGXJL-UHFFFAOYSA-N -2 0 338.319 3.383 50 0 EGAARL CC1=C(C(=O)[O-])C(c2cccc(Cl)c2Cl)C(C(=O)[O-])=C(C)N1 ZINC000077032230 454061718 /nfs/dbraw/zinc/06/17/18/454061718.db2.gz GCUMHOAQJSSYSV-UHFFFAOYSA-N -2 0 342.178 3.397 50 0 EGAARL O=C([O-])Cc1c2cc3c(cc2oc1-c1ccc(C(=O)[O-])cc1)OCO3 ZINC000604405346 460422404 /nfs/dbraw/zinc/42/24/04/460422404.db2.gz RGWJBDRAKLPAIY-UHFFFAOYSA-N -2 0 340.287 3.154 50 0 biogenic EGAARL O=C([O-])C(Cc1cccc2ccccc21)(C[C@@H]1CCCO1)C(=O)[O-] ZINC000000346588 304027069 /nfs/dbraw/zinc/02/70/69/304027069.db2.gz RALQDQYWJRGAQI-HNNXBMFYSA-N -2 0 328.364 3.107 50 0 EGAARL CN(C)c1ccc(C(SCCC(=O)[O-])SCCC(=O)[O-])cc1 ZINC000002187438 452688943 /nfs/dbraw/zinc/68/89/43/452688943.db2.gz MJZRMLRUICWWML-UHFFFAOYSA-N -2 0 343.470 3.167 50 0 EGAARL Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1 ZINC000000581234 452628697 /nfs/dbraw/zinc/62/86/97/452628697.db2.gz ZZEKYGKBIRSMBN-UHFFFAOYSA-N -2 0 339.800 3.456 50 0 EGAARL O=C([O-])c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[n-]c2c1 ZINC000004218653 210147273 /nfs/dbraw/zinc/14/72/73/210147273.db2.gz DVFIIDXCPUZJNB-UHFFFAOYSA-N -2 0 346.795 3.085 50 0 EGAARL O=C([O-])c1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000024203660 453727830 /nfs/dbraw/zinc/72/78/30/453727830.db2.gz OTYWEYOMRINEHB-UHFFFAOYSA-N -2 0 346.191 3.492 50 0 EGAARL O=C([O-])C(Cc1cccc2ccccc21)(C[C@H]1CCCO1)C(=O)[O-] ZINC000000346586 304026884 /nfs/dbraw/zinc/02/68/84/304026884.db2.gz RALQDQYWJRGAQI-OAHLLOKOSA-N -2 0 328.364 3.107 50 0 EGAARL O=C([O-])C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)[O-] ZINC000005073669 210384945 /nfs/dbraw/zinc/38/49/45/210384945.db2.gz IDIDFULQJXDUFL-UHFFFAOYSA-N -2 0 337.125 3.262 50 0 EGAARL CCCOc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000170623990 454944293 /nfs/dbraw/zinc/94/42/93/454944293.db2.gz RFZRWHOPCQBCAJ-UHFFFAOYSA-N -2 0 349.408 3.283 50 0 EGAARL