smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](NC(=O)c1cc([O-])ccc1F)[C@H]1C[C@H](O)C1 ZINC000244723961 361860191 /nfs/dbraw/zinc/86/01/91/361860191.db2.gz MKZUXEHYJNCNTP-ZDSQKVDBSA-N -1 3 267.300 1.811 50 0 CDAAHM CCc1cc(=O)n2nc(NCc3ccc(OC)cc3)[n-]c2n1 ZINC000101483362 529508690 /nfs/dbraw/zinc/50/86/90/529508690.db2.gz MMNYCTPUNWSGHL-UHFFFAOYSA-N -1 3 299.334 1.601 50 0 CDAAHM C[C@H]1Nc2nc(N)[n-]c(=O)c2N(C(=O)c2ccccc2)[C@H]1C ZINC000253536323 362435069 /nfs/dbraw/zinc/43/50/69/362435069.db2.gz SRBMRRQGJUYQAT-BDAKNGLRSA-N -1 3 299.334 1.614 50 0 CDAAHM Cc1nnc([C@@H](C)[N-]c2nnc(C(C)(C)C)o2)[nH]1 ZINC000091914788 180285747 /nfs/dbraw/zinc/28/57/47/180285747.db2.gz KUPRKENCDLWEON-ZCFIWIBFSA-N -1 3 250.306 1.967 50 0 CDAAHM Cc1nc([C@@H](C)[N-]c2nnc(C(C)(C)C)o2)n[nH]1 ZINC000091914788 180285749 /nfs/dbraw/zinc/28/57/49/180285749.db2.gz KUPRKENCDLWEON-ZCFIWIBFSA-N -1 3 250.306 1.967 50 0 CDAAHM COC(=O)c1cc2cc3nn[n-]c3cc2cc1C(=O)OC ZINC000002519675 355972612 /nfs/dbraw/zinc/97/26/12/355972612.db2.gz UMXSNAZVTHHRFP-UHFFFAOYSA-N -1 3 285.259 1.684 50 0 CDAAHM COC(=O)c1cc2cc3n[n-]nc3cc2cc1C(=O)OC ZINC000002519675 355972613 /nfs/dbraw/zinc/97/26/13/355972613.db2.gz UMXSNAZVTHHRFP-UHFFFAOYSA-N -1 3 285.259 1.684 50 0 CDAAHM N[C@H](C(=O)[O-])c1ccccc1I ZINC000003676892 356008620 /nfs/dbraw/zinc/00/86/20/356008620.db2.gz QIGZRXHDPOCVBZ-ZETCQYMHSA-N -1 3 277.061 1.376 50 0 CDAAHM O=C(NCc1ccccn1)c1c[n-]c2ccc(F)cc2c1=O ZINC000013727965 356354903 /nfs/dbraw/zinc/35/49/03/356354903.db2.gz UZKJYGYHYKXAEL-UHFFFAOYSA-N -1 3 297.289 1.992 50 0 CDAAHM O=S(=O)([N-]CC[C@@H]1CCCO1)c1cccs1 ZINC000032906192 356423938 /nfs/dbraw/zinc/42/39/38/356423938.db2.gz NAGKRUYDFFQWTE-VIFPVBQESA-N -1 3 261.368 1.596 50 0 CDAAHM O=C(c1cc(-c2ccccc2[O-])on1)N1CCOCC1 ZINC000015936950 356427849 /nfs/dbraw/zinc/42/78/49/356427849.db2.gz TZJLDYUELMLEES-UHFFFAOYSA-N -1 3 274.276 1.520 50 0 CDAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)[C@@H]1CCCO1 ZINC000028326579 356719463 /nfs/dbraw/zinc/71/94/63/356719463.db2.gz PASZPJJFUQORBK-KOLCDFICSA-N -1 3 273.329 1.672 50 0 CDAAHM CC(C)(CO)NCc1ccccc1OCC(=O)[O-] ZINC000062716819 357478623 /nfs/dbraw/zinc/47/86/23/357478623.db2.gz CDFGSJKQQPFXGQ-UHFFFAOYSA-N -1 3 253.298 1.011 50 0 CDAAHM OCc1nc2ccccc2n1-c1ccc(-c2nnn[n-]2)cc1 ZINC000067790032 357627912 /nfs/dbraw/zinc/62/79/12/357627912.db2.gz ZUZSBZRZFITVGI-UHFFFAOYSA-N -1 3 292.302 1.698 50 0 CDAAHM OCc1nc2ccccc2n1-c1ccc(-c2nn[n-]n2)cc1 ZINC000067790032 357627917 /nfs/dbraw/zinc/62/79/17/357627917.db2.gz ZUZSBZRZFITVGI-UHFFFAOYSA-N -1 3 292.302 1.698 50 0 CDAAHM COCc1nsc([N-]C(=O)c2occc2C)n1 ZINC000195559804 358564376 /nfs/dbraw/zinc/56/43/76/358564376.db2.gz VLALAGBEJKMIAZ-UHFFFAOYSA-N -1 3 253.283 1.838 50 0 CDAAHM Cc1ccc([C@H](C)NC(=O)c2cnc(C)[n-]c2=O)cn1 ZINC000219431742 359097185 /nfs/dbraw/zinc/09/71/85/359097185.db2.gz PPTVBTNWOQGYCR-VIFPVBQESA-N -1 3 272.308 1.273 50 0 CDAAHM CC(C)Nc1ncc(CN2CCC[C@H]2C(=O)[O-])cn1 ZINC000218392394 359051905 /nfs/dbraw/zinc/05/19/05/359051905.db2.gz LOMVXEBSMWHOJI-NSHDSACASA-N -1 3 264.329 1.346 50 0 CDAAHM COC(=O)c1cc(Br)cc2n[n-]c(C=O)c21 ZINC000014983083 359640800 /nfs/dbraw/zinc/64/08/00/359640800.db2.gz FVIVPMMXHLLRDF-UHFFFAOYSA-N -1 3 283.081 1.925 50 0 CDAAHM COC(=O)c1cc(Br)cc2[n-]nc(C=O)c21 ZINC000014983083 359640807 /nfs/dbraw/zinc/64/08/07/359640807.db2.gz FVIVPMMXHLLRDF-UHFFFAOYSA-N -1 3 283.081 1.925 50 0 CDAAHM C[C@@H](O)[C@@H]1CN(C(=O)c2cc([O-])ccc2Cl)CCO1 ZINC000408467364 359813096 /nfs/dbraw/zinc/81/30/96/359813096.db2.gz LCMQJEXYDGCWFN-PELKAZGASA-N -1 3 285.727 1.267 50 0 CDAAHM CC[N-]S(=O)(=O)c1ccc(Br)cc1F ZINC000154462969 360354698 /nfs/dbraw/zinc/35/46/98/360354698.db2.gz CYOYZDGTVNUWTF-UHFFFAOYSA-N -1 3 282.134 1.886 50 0 CDAAHM O=C(C[C@H]1C=CCCC1)N1CCC[C@H](c2nc(=O)[n-][nH]2)C1 ZINC000298896223 200559537 /nfs/dbraw/zinc/55/95/37/200559537.db2.gz KETFCDCGSNGXDZ-RYUDHWBXSA-N -1 3 290.367 1.550 50 0 CDAAHM O=C([O-])CN1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000035126909 361278847 /nfs/dbraw/zinc/27/88/47/361278847.db2.gz WXMSEJSMABMFOO-UHFFFAOYSA-N -1 3 298.770 1.421 50 0 CDAAHM CCc1nnc([N-]C(=O)c2cnn3cccnc23)s1 ZINC000012824574 361578286 /nfs/dbraw/zinc/57/82/86/361578286.db2.gz JLDYEKNQRRBVRS-UHFFFAOYSA-N -1 3 274.309 1.396 50 0 CDAAHM CC1(C)C[C@H]1C(=O)NCc1nnc(C(F)(F)F)[n-]1 ZINC000360993985 361615024 /nfs/dbraw/zinc/61/50/24/361615024.db2.gz AWSKHYBWIHWZKS-YFKPBYRVSA-N -1 3 262.235 1.486 50 0 CDAAHM CC1(C)C[C@H]1C(=O)NCc1n[n-]c(C(F)(F)F)n1 ZINC000360993985 361615026 /nfs/dbraw/zinc/61/50/26/361615026.db2.gz AWSKHYBWIHWZKS-YFKPBYRVSA-N -1 3 262.235 1.486 50 0 CDAAHM CC1(C)C[C@H]1C(=O)NCc1nc(C(F)(F)F)n[n-]1 ZINC000360993985 361615027 /nfs/dbraw/zinc/61/50/27/361615027.db2.gz AWSKHYBWIHWZKS-YFKPBYRVSA-N -1 3 262.235 1.486 50 0 CDAAHM CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[n-]1 ZINC000057521095 375521409 /nfs/dbraw/zinc/52/14/09/375521409.db2.gz DWXMZSHVLJAKFF-UHFFFAOYSA-N -1 3 280.353 1.178 50 0 CDAAHM CC(Cl)=CCS(=O)(=O)c1nc(C2CC2)n[n-]1 ZINC000606445151 375826182 /nfs/dbraw/zinc/82/61/82/375826182.db2.gz JLBXPCZEMRAHNI-GQCTYLIASA-N -1 3 261.734 1.598 50 0 CDAAHM CC(Cl)=CCS(=O)(=O)c1nnc(C2CC2)[n-]1 ZINC000606445151 375826190 /nfs/dbraw/zinc/82/61/90/375826190.db2.gz JLBXPCZEMRAHNI-GQCTYLIASA-N -1 3 261.734 1.598 50 0 CDAAHM COCCN1CCN(Cc2ccc(C(=O)[O-])cc2)C[C@@H]1C ZINC000263571938 190069349 /nfs/dbraw/zinc/06/93/49/190069349.db2.gz KCZBRZDRVAHJKE-ZDUSSCGKSA-N -1 3 292.379 1.537 50 0 CDAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccncc2)N1 ZINC000000055010 390134072 /nfs/dbraw/zinc/13/40/72/390134072.db2.gz LUNOATFAWFYRQG-JTQLQIEISA-N -1 3 273.214 1.554 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccncc1 ZINC000007059257 170264889 /nfs/dbraw/zinc/26/48/89/170264889.db2.gz PDOXMZLBTPOMTA-MRVPVSSYSA-N -1 3 281.337 1.726 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1ccccc1 ZINC000007308362 170277136 /nfs/dbraw/zinc/27/71/36/170277136.db2.gz OUAZNEGIXWXSIT-UHFFFAOYSA-N -1 3 280.349 1.812 50 0 CDAAHM C[N-]S(=O)(=O)c1cc(Br)ccc1OC ZINC000007374499 170279963 /nfs/dbraw/zinc/27/99/63/170279963.db2.gz KZNYMPXBNITLOQ-UHFFFAOYSA-N -1 3 280.143 1.366 50 0 CDAAHM COC(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000008733264 170351798 /nfs/dbraw/zinc/35/17/98/170351798.db2.gz MYRWTWSZAVVDIA-UHFFFAOYSA-N -1 3 280.276 1.688 50 0 biogenic CDAAHM CSc1nc(C)cc(Oc2ccc(=O)[n-]n2)n1 ZINC000009010287 170361461 /nfs/dbraw/zinc/36/14/61/170361461.db2.gz DSMSLNJWZREQSY-UHFFFAOYSA-N -1 3 250.283 1.795 50 0 CDAAHM CCOCc1nc(N)[n-]c(=O)c1Cc1ccc(OC)cc1 ZINC000009348933 170373796 /nfs/dbraw/zinc/37/37/96/170373796.db2.gz CPDUDEJUZCWXLI-UHFFFAOYSA-N -1 3 289.335 1.488 50 0 CDAAHM Cc1nc(C)c(CC(=O)NC2CCCCCC2)c(=O)[n-]1 ZINC000019937373 170934334 /nfs/dbraw/zinc/93/43/34/170934334.db2.gz QXRUGJJCBWMHOR-UHFFFAOYSA-N -1 3 277.368 1.768 50 0 CDAAHM Cc1ccnc(SCC(=O)[N-]C2=NCCS2)n1 ZINC000020173089 171041203 /nfs/dbraw/zinc/04/12/03/171041203.db2.gz BWQWOKRMJBHYLC-UHFFFAOYSA-N -1 3 268.367 1.096 50 0 CDAAHM COc1ccccc1CN1CCN(CCC(=O)[O-])CC1 ZINC000035687214 172354954 /nfs/dbraw/zinc/35/49/54/172354954.db2.gz SAYLWNNWENQULV-UHFFFAOYSA-N -1 3 278.352 1.288 50 0 CDAAHM N[C@@]1(C(=O)[O-])CCCN(C(=O)OCc2ccccc2)C1 ZINC000039952260 174177341 /nfs/dbraw/zinc/17/73/41/174177341.db2.gz GLKIELGAKRNCPQ-AWEZNQCLSA-N -1 3 278.308 1.201 50 0 CDAAHM CC(C)Cc1nn2cn[n-]c(=O)c2c1Br ZINC000076500198 275922997 /nfs/dbraw/zinc/92/29/97/275922997.db2.gz RLQMTPOOENNZIE-UHFFFAOYSA-N -1 3 271.118 1.791 50 0 CDAAHM CC[C@@H](C(=O)[O-])N1CCN(c2ncccc2F)CC1 ZINC000263579010 276410664 /nfs/dbraw/zinc/41/06/64/276410664.db2.gz UCMQZOHCHXANQC-NSHDSACASA-N -1 3 267.304 1.206 50 0 CDAAHM CCO[C@@H]1COCC[C@H]1NC(=O)c1cccc(C)c1[O-] ZINC000220097661 279796518 /nfs/dbraw/zinc/79/65/18/279796518.db2.gz GRQQCECOUANHFP-CHWSQXEVSA-N -1 3 279.336 1.624 50 0 CDAAHM COc1cc(C)ccc1C(=O)N(CCN(C)C)CC(=O)[O-] ZINC000426618393 294968348 /nfs/dbraw/zinc/96/83/48/294968348.db2.gz TWBNXGKXNKBMHY-UHFFFAOYSA-N -1 3 294.351 1.092 50 0 CDAAHM C[C@H]1CN(CNC(=O)c2ccccc2[O-])C[C@H](C)O1 ZINC000096026508 341982311 /nfs/dbraw/zinc/98/23/11/341982311.db2.gz VFOPEGFUFUWRGZ-QWRGUYRKSA-N -1 3 264.325 1.189 50 0 CDAAHM C[C@@H]1CN(C)C[C@@H]1[N-]S(=O)(=O)c1c(F)cccc1F ZINC000084714569 539086450 /nfs/dbraw/zinc/08/64/50/539086450.db2.gz ZITVYONMJSYEKH-KCJUWKMLSA-N -1 3 290.335 1.193 50 0 CDAAHM CCc1ccc([O-])c(C(=O)NCC[C@H](C)[S@](C)=O)c1 ZINC000096486960 529692069 /nfs/dbraw/zinc/69/20/69/529692069.db2.gz CFLJCZNWRDCVPP-APBUJDDRSA-N -1 3 283.393 1.842 50 0 CDAAHM CC(C)[C@@H]1CN(Cc2nccn2C)C[C@H]1C(=O)[O-] ZINC000092065707 180316139 /nfs/dbraw/zinc/31/61/39/180316139.db2.gz QTBCOXZKQYOHFJ-WDEREUQCSA-N -1 3 251.330 1.209 50 0 CDAAHM CC(C)n1[n-]ccc1=NC(=O)[C@@H](C)Sc1ncccn1 ZINC000606346586 365999004 /nfs/dbraw/zinc/99/90/04/365999004.db2.gz KUSXVCXLVVCTFN-SNVBAGLBSA-N -1 3 291.380 1.795 50 0 CDAAHM O=S(=O)([N-]Cc1cccnc1)c1ccc(Cl)nc1 ZINC000000339755 355905399 /nfs/dbraw/zinc/90/53/99/355905399.db2.gz GRWJBZUBLRHTPW-UHFFFAOYSA-N -1 3 283.740 1.609 50 0 CDAAHM CC1=C[C@H](C)[C@@H](C(=O)OCCN(C)C)[C@H](C(=O)[O-])C1 ZINC000000537235 355916344 /nfs/dbraw/zinc/91/63/44/355916344.db2.gz UWKFNPDBBIBDBH-QJPTWQEYSA-N -1 3 269.341 1.394 50 0 CDAAHM CCCC(CCC)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000000621020 355919978 /nfs/dbraw/zinc/91/99/78/355919978.db2.gz YOAFNHKPLVJVIC-UHFFFAOYSA-N -1 3 253.302 1.218 50 0 CDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H]1CCCO1 ZINC000000802694 355921957 /nfs/dbraw/zinc/92/19/57/355921957.db2.gz FVCUJBXZNXIJGM-JTQLQIEISA-N -1 3 289.328 1.292 50 0 CDAAHM O=S(=O)([N-]Cc1ccco1)c1cccc2nsnc21 ZINC000000036734 355881400 /nfs/dbraw/zinc/88/14/00/355881400.db2.gz KCDFUWGGOXQNPN-UHFFFAOYSA-N -1 3 295.345 1.763 50 0 CDAAHM O=C(Nc1ccccc1[O-])c1ccccc1-n1cnnn1 ZINC000012407660 356298624 /nfs/dbraw/zinc/29/86/24/356298624.db2.gz CTKOLQYODKTOQD-UHFFFAOYSA-N -1 3 281.275 1.620 50 0 CDAAHM Cc1cc(=O)[nH]c2c1c(=O)[n-]n2[C@@H]1CCOC(C)(C)C1 ZINC000017056517 356453059 /nfs/dbraw/zinc/45/30/59/356453059.db2.gz XFNGZQIQBRCVNO-SECBINFHSA-N -1 3 277.324 1.869 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1cccnc1 ZINC000024978775 356664855 /nfs/dbraw/zinc/66/48/55/356664855.db2.gz OEQXQKXYMZVSPG-QMMMGPOBSA-N -1 3 281.337 1.726 50 0 CDAAHM N[C@@]1(C(=O)[O-])CCN(Cc2cc(Cl)cc(Cl)c2)C1 ZINC000067739433 357622722 /nfs/dbraw/zinc/62/27/22/357622722.db2.gz KRFUBSFIPAQBKK-LBPRGKRZSA-N -1 3 289.162 1.981 50 0 CDAAHM CCCc1nc(CN(C)C(=O)c2c([O-])cccc2O)no1 ZINC000067643113 357617039 /nfs/dbraw/zinc/61/70/39/357617039.db2.gz QOCVKNFWYFJLQA-UHFFFAOYSA-N -1 3 291.307 1.706 50 0 CDAAHM CCC[C@@H](C)c1nnc([N-]C(=O)c2nc[nH]n2)s1 ZINC000067975075 357641848 /nfs/dbraw/zinc/64/18/48/357641848.db2.gz SAEJPJUSLNDDQG-ZCFIWIBFSA-N -1 3 266.330 1.812 50 0 CDAAHM O=C1C=C([O-])[C@@H](n2cncn2)[C@H](c2cccs2)C1 ZINC000100330506 358826721 /nfs/dbraw/zinc/82/67/21/358826721.db2.gz YGCVEGMBOJDGIE-CABZTGNLSA-N -1 3 261.306 1.597 50 0 CDAAHM CCNc1ncc(CN2CCCC[C@@H]2CC(=O)[O-])cn1 ZINC000097772897 358797665 /nfs/dbraw/zinc/79/76/65/358797665.db2.gz VEJWFVQQUJURAV-GFCCVEGCSA-N -1 3 278.356 1.738 50 0 CDAAHM CN1CCCN([C@@H](C(=O)[O-])c2ccc3c(c2)OCO3)CC1 ZINC000217380129 358997080 /nfs/dbraw/zinc/99/70/80/358997080.db2.gz HDKMNYHJUHTWFB-CQSZACIVSA-N -1 3 292.335 1.179 50 0 CDAAHM Cc1nc(C)c(CC(=O)N2CCC[C@H](C)C2)c(=O)[n-]1 ZINC000031208224 359155039 /nfs/dbraw/zinc/15/50/39/359155039.db2.gz ZZYAGWOCXSCWFM-VIFPVBQESA-N -1 3 263.341 1.188 50 0 CDAAHM CCCn1nnnc1[N-]C(=O)COc1ccc(CC)cc1 ZINC000000386315 359664268 /nfs/dbraw/zinc/66/42/68/359664268.db2.gz GZCSHEBTBDRCRD-UHFFFAOYSA-N -1 3 289.339 1.663 50 0 CDAAHM O=C(c1ccc2n[n-]nc2c1)N1CCO[C@H](c2ccco2)C1 ZINC000176724799 189005750 /nfs/dbraw/zinc/00/57/50/189005750.db2.gz AWWADADSLNJXHZ-AWEZNQCLSA-N -1 3 298.302 1.765 50 0 CDAAHM CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)OC)N1 ZINC000000248782 367040333 /nfs/dbraw/zinc/04/03/33/367040333.db2.gz DKLZXFUOYUQEQJ-QMMMGPOBSA-N -1 3 254.208 1.866 50 0 CDAAHM O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1ccccc1 ZINC000001512745 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50 0 CDAAHM CC(C)(C)[C@H](Cn1ccnc1)NC(=O)c1cncc([O-])c1 ZINC000111776586 741908069 /nfs/dbraw/zinc/90/80/69/741908069.db2.gz PHWYIBLKCOEOFG-ZDUSSCGKSA-N -1 3 288.351 1.828 50 0 CDAAHM Cc1cc(C(=O)N2Cc3nc(C4CC4)[n-]c(=O)c3C2)ncn1 ZINC000952883451 910453952 /nfs/dbraw/zinc/45/39/52/910453952.db2.gz NPQPPXOJPDZKHG-UHFFFAOYSA-N -1 3 297.318 1.314 50 0 CDAAHM O=c1cc(CN(Cc2ccccc2)C2CC2)[nH]c(=O)[n-]1 ZINC000095947992 185038236 /nfs/dbraw/zinc/03/82/36/185038236.db2.gz UGZSQQYPGDCIGU-UHFFFAOYSA-N -1 3 271.320 1.228 50 0 CDAAHM CC[C@@H](NC(=O)c1ccc([O-])c(C)c1)[C@H]1C[C@@H](O)C1 ZINC000220577368 529670547 /nfs/dbraw/zinc/67/05/47/529670547.db2.gz IWMOKHMYYCGYDS-JHJVBQTASA-N -1 3 263.337 1.980 50 0 CDAAHM Cc1ncc(C(=O)NCCCC[C@H]2CCCO2)c(=O)[n-]1 ZINC000584884258 349342392 /nfs/dbraw/zinc/34/23/92/349342392.db2.gz SIWFNWJQDCWPHK-NSHDSACASA-N -1 3 279.340 1.570 50 0 CDAAHM O=c1cc(Cn2cc(COCc3ccccc3)nn2)nc[n-]1 ZINC000091289341 180121962 /nfs/dbraw/zinc/12/19/62/180121962.db2.gz 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/nfs/dbraw/zinc/65/06/53/356650653.db2.gz VEKZOKGKYDZNQZ-VIFPVBQESA-N -1 3 293.747 1.936 50 0 CDAAHM O=S(=O)([N-]CCn1ccnc1)c1cc(F)cc(F)c1 ZINC000024704377 356660554 /nfs/dbraw/zinc/66/05/54/356660554.db2.gz BJUQFZAETNMPDZ-UHFFFAOYSA-N -1 3 287.291 1.140 50 0 CDAAHM Cc1cc(CN(C)C(=O)c2ccc3n[n-]nc3c2)no1 ZINC000025137775 356667864 /nfs/dbraw/zinc/66/78/64/356667864.db2.gz ONZUZLUICVTQPD-UHFFFAOYSA-N -1 3 271.280 1.527 50 0 CDAAHM COC(=O)c1n[n-]c2ncc(Br)cc21 ZINC000044682267 357113174 /nfs/dbraw/zinc/11/31/74/357113174.db2.gz NWAGLGKQKQZPHF-UHFFFAOYSA-N -1 3 256.059 1.507 50 0 CDAAHM Cc1noc([C@H]2COCCN2Cc2cc([O-])cc(F)c2)n1 ZINC000188484692 357698117 /nfs/dbraw/zinc/69/81/17/357698117.db2.gz YEDYKLDTYPIHMY-CYBMUJFWSA-N -1 3 293.298 1.796 50 0 CDAAHM CCCN1CCCC[C@H]1C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000299749803 283321507 /nfs/dbraw/zinc/32/15/07/283321507.db2.gz LPLPXBQMEMPNMV-QWRGUYRKSA-N -1 3 256.346 1.182 50 0 CDAAHM O=C1NCCCc2[n-]c(-c3cc(-c4ccccn4)no3)nc21 ZINC000095386265 358691054 /nfs/dbraw/zinc/69/10/54/358691054.db2.gz FWEDTWUJPKFHOJ-UHFFFAOYSA-N -1 3 295.302 1.803 50 0 CDAAHM O=C1NCCCc2nc(-c3cc(-c4ccccn4)no3)[n-]c21 ZINC000095386265 358691057 /nfs/dbraw/zinc/69/10/57/358691057.db2.gz FWEDTWUJPKFHOJ-UHFFFAOYSA-N -1 3 295.302 1.803 50 0 CDAAHM O=C(NC[C@@H]1C[C@H](F)CN1)c1ccc(Cl)cc1[O-] ZINC000215034983 358870783 /nfs/dbraw/zinc/87/07/83/358870783.db2.gz XNFNDNPGDTWFGO-IUCAKERBSA-N -1 3 272.707 1.475 50 0 CDAAHM Cc1noc(CCCC(=O)[N-]OC2CCCC2)n1 ZINC000095460287 358907819 /nfs/dbraw/zinc/90/78/19/358907819.db2.gz OPPSXMMCIPYEBI-UHFFFAOYSA-N -1 3 253.302 1.691 50 0 CDAAHM CC[C@H](C)CCNC(=O)N1Cc2nc(C)[n-]c(=O)c2C1 ZINC000426552401 361012208 /nfs/dbraw/zinc/01/22/08/361012208.db2.gz WRFIKYXRMOZWIJ-VIFPVBQESA-N -1 3 278.356 1.952 50 0 CDAAHM O=S(=O)([N-]C[C@]1(O)C=CCCC1)c1ccccc1F ZINC000606440372 366769256 /nfs/dbraw/zinc/76/92/56/366769256.db2.gz HCKFCACCOKGFGB-ZDUSSCGKSA-N -1 3 285.340 1.575 50 0 CDAAHM Cc1cc(C)cc(C(=O)NCC(=O)Nc2ncccc2[O-])c1 ZINC000012824883 361589888 /nfs/dbraw/zinc/58/98/88/361589888.db2.gz NCODFBWYGYKZHJ-UHFFFAOYSA-N -1 3 299.330 1.773 50 0 CDAAHM COC(=O)c1sccc1NC(=O)c1cc(=O)[n-]cn1 ZINC000252537111 367794799 /nfs/dbraw/zinc/79/47/99/367794799.db2.gz KIEQPCREWNTJJG-UHFFFAOYSA-N -1 3 279.277 1.283 50 0 CDAAHM O=C([O-])[C@@H]1CSC2(CCN(C3CCCCC3)CC2)N1 ZINC000043827915 304136833 /nfs/dbraw/zinc/13/68/33/304136833.db2.gz ZMVZAGANEFRPDA-LBPRGKRZSA-N -1 3 284.425 1.901 50 0 CDAAHM Cc1cccc(C(=O)N2CCO[C@H]3CCN(C)C[C@@H]32)c1[O-] ZINC000253425294 373732918 /nfs/dbraw/zinc/73/29/18/373732918.db2.gz CHQWMCINHAMFCM-KBPBESRZSA-N -1 3 290.363 1.246 50 0 CDAAHM Cc1ccc([C@H](O)C[N-]S(=O)(=O)c2ccccc2F)o1 ZINC000049026854 373981307 /nfs/dbraw/zinc/98/13/07/373981307.db2.gz KSRHRHDMJYAZFW-LLVKDONJSA-N -1 3 299.323 1.739 50 0 CDAAHM CCCn1[n-]ccc1=NC(=O)COc1cccnc1Cl ZINC000254452065 374913434 /nfs/dbraw/zinc/91/34/34/374913434.db2.gz OYQIJQKKGQWNOT-UHFFFAOYSA-N -1 3 294.742 1.781 50 0 CDAAHM Cc1nc(C)c(CC(=O)N[C@H]2CCCC[C@H]2C)c(=O)[n-]1 ZINC000031210672 375760344 /nfs/dbraw/zinc/76/03/44/375760344.db2.gz YRSZIPOLRQOJQX-RNCFNFMXSA-N -1 3 277.368 1.624 50 0 CDAAHM Cc1cccc(C)c1NC(=O)CSc1cnnc(=O)[n-]1 ZINC000031773566 375828142 /nfs/dbraw/zinc/82/81/42/375828142.db2.gz YTVCAPANOACLKJ-UHFFFAOYSA-N -1 3 290.348 1.513 50 0 CDAAHM CCN(CC)C(=O)[C@H]1CCCN1C(=O)[N-]c1cc(C)no1 ZINC000096406774 393180381 /nfs/dbraw/zinc/18/03/81/393180381.db2.gz FRHAEYRBRYMFIQ-LLVKDONJSA-N -1 3 294.355 1.848 50 0 CDAAHM NC(=O)CSc1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000006084953 170174530 /nfs/dbraw/zinc/17/45/30/170174530.db2.gz TUODYNFDUNSVKV-UHFFFAOYSA-N -1 3 298.755 1.615 50 0 CDAAHM Cc1ccn2c(c1)nc([O-])c(C(=O)NCC(C)C)c2=O ZINC000009830146 170386420 /nfs/dbraw/zinc/38/64/20/170386420.db2.gz IFTMTWSQYXFJOR-UHFFFAOYSA-N -1 3 275.308 1.094 50 0 CDAAHM COC(=O)CCCNC(=O)c1cc(C)ccc1[O-] ZINC000022749870 171397149 /nfs/dbraw/zinc/39/71/49/171397149.db2.gz VLEHUUOPODNHOW-UHFFFAOYSA-N -1 3 251.282 1.384 50 0 CDAAHM CC[C@H](C)[C@H](NC(=O)[C@@H](C)N1CCCCCC1)C(=O)[O-] ZINC000033442315 287731007 /nfs/dbraw/zinc/73/10/07/287731007.db2.gz VNOMZNVDBWHZFF-XQQFMLRXSA-N -1 3 284.400 1.866 50 0 CDAAHM CC(C)(C)OC(=O)N1CCc2nc[n-]c(=O)c2C1 ZINC000031776891 277194777 /nfs/dbraw/zinc/19/47/77/277194777.db2.gz PRFOBVCTOOEZJN-UHFFFAOYSA-N -1 3 251.286 1.063 50 0 CDAAHM O=C([O-])[C@H]1CCCN(Cc2ccc3nsnc3c2)C1 ZINC000534636332 328333644 /nfs/dbraw/zinc/33/36/44/328333644.db2.gz FPPYPSVVMXTETB-JTQLQIEISA-N -1 3 277.349 1.988 50 0 CDAAHM COc1ccc(CN2CC[C@@H](C(C)(C)O)C2)cc1C(=O)[O-] ZINC000670439941 482984803 /nfs/dbraw/zinc/98/48/03/482984803.db2.gz KTUPUSKJJUKAMC-GFCCVEGCSA-N -1 3 293.363 1.986 50 0 CDAAHM COc1ccc(CN2CC[C@H](C(C)(C)O)C2)cc1C(=O)[O-] ZINC000670439942 482984832 /nfs/dbraw/zinc/98/48/32/482984832.db2.gz KTUPUSKJJUKAMC-LBPRGKRZSA-N -1 3 293.363 1.986 50 0 CDAAHM O=C(NN1CC(=O)[N-]C1=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000084367591 483275043 /nfs/dbraw/zinc/27/50/43/483275043.db2.gz LKUOMZQHXVTJAK-NXEZZACHSA-N -1 3 293.710 1.027 50 0 CDAAHM CCCCCOC(=O)CCc1c(C)nc(N)[n-]c1=O ZINC000012321055 520231031 /nfs/dbraw/zinc/23/10/31/520231031.db2.gz SKKKPZDHJZNMTK-UHFFFAOYSA-N -1 3 267.329 1.739 50 0 CDAAHM CN(C)S(=O)(=O)[N-]c1ccccc1N=S(C)(C)=O ZINC000585128922 1164214943 /nfs/dbraw/zinc/21/49/43/1164214943.db2.gz QZTLOBNTVUHTJR-UHFFFAOYSA-N -1 3 291.398 1.264 50 0 CDAAHM CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)c1cncc([O-])c1 ZINC000111776585 747598441 /nfs/dbraw/zinc/59/84/41/747598441.db2.gz PHWYIBLKCOEOFG-CYBMUJFWSA-N -1 3 288.351 1.828 50 0 CDAAHM CN(Cc1ccc2nsnc2c1)c1cc(=O)[n-]cn1 ZINC001529179621 969004581 /nfs/dbraw/zinc/00/45/81/969004581.db2.gz ZPKXBJKAHNQPTJ-UHFFFAOYSA-N -1 3 273.321 1.823 50 0 CDAAHM CC[C@H]1CN(c2nc(C(=O)[O-])co2)CCN1C(C)C ZINC001529195906 969011900 /nfs/dbraw/zinc/01/19/00/969011900.db2.gz QBXLVCMQLSHXMC-JTQLQIEISA-N -1 3 267.329 1.682 50 0 CDAAHM COC(=O)C[C@H](c1ccco1)c1oc(C)cc(=O)c1[O-] ZINC000096114507 185101107 /nfs/dbraw/zinc/10/11/07/185101107.db2.gz ZJRWDYLZIVKLMJ-SECBINFHSA-N -1 3 278.260 1.942 50 0 biogenic CDAAHM O=C(NN1C(=O)c2ccccc2C1=O)c1ccccc1[O-] ZINC000000437977 361972486 /nfs/dbraw/zinc/97/24/86/361972486.db2.gz MANIVYIOWWWTCT-UHFFFAOYSA-N -1 3 282.255 1.333 50 0 CDAAHM COc1c(C(=O)Nc2cc(F)ccc2[O-])c(C)nn1C ZINC000095443638 358488834 /nfs/dbraw/zinc/48/88/34/358488834.db2.gz UIETVBFYDHJEPN-UHFFFAOYSA-N -1 3 279.271 1.834 50 0 CDAAHM O=C1[N-]C(=O)[C@](Cc2ccccc2)(c2ccccc2)N1 ZINC000000440060 355911767 /nfs/dbraw/zinc/91/17/67/355911767.db2.gz ITLQPKUEVLGNAG-INIZCTEOSA-N -1 3 266.300 1.964 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2cccs2)S1 ZINC000000089943 355885203 /nfs/dbraw/zinc/88/52/03/355885203.db2.gz BIPYEWPIKKNUMI-NSHDSACASA-N -1 3 283.378 1.923 50 0 CDAAHM Nc1c(-c2nnn[n-]2)cnn1-c1ccc(Cl)cc1Cl ZINC000000143018 355890374 /nfs/dbraw/zinc/89/03/74/355890374.db2.gz PZJPDMQBQCJCAX-UHFFFAOYSA-N -1 3 296.121 1.941 50 0 CDAAHM Nc1c(-c2nn[n-]n2)cnn1-c1ccc(Cl)cc1Cl ZINC000000143018 355890379 /nfs/dbraw/zinc/89/03/79/355890379.db2.gz PZJPDMQBQCJCAX-UHFFFAOYSA-N -1 3 296.121 1.941 50 0 CDAAHM O=C(c1c[n-]c2ccc(F)cc2c1=O)N1CCCC1 ZINC000015829046 356425769 /nfs/dbraw/zinc/42/57/69/356425769.db2.gz UQSHXEJMZLQPDZ-UHFFFAOYSA-N -1 3 260.268 1.903 50 0 CDAAHM Cn1cc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cn1 ZINC000032888151 356408929 /nfs/dbraw/zinc/40/89/29/356408929.db2.gz VCYDSDDTLNHENV-WUXMJOGZSA-N -1 3 253.261 1.231 50 0 CDAAHM O=C(NCCc1cccnc1)c1cc([O-])cc(O)c1 ZINC000195570546 363471047 /nfs/dbraw/zinc/47/10/47/363471047.db2.gz DBWIDBWWCJMULN-UHFFFAOYSA-N -1 3 258.277 1.465 50 0 CDAAHM Cc1ccc(F)c(S(=O)(=O)[N-][C@@H]2CN(C)C[C@@H]2C)c1 ZINC000078899129 538476889 /nfs/dbraw/zinc/47/68/89/538476889.db2.gz COKIHFULKDPGPD-CMPLNLGQSA-N -1 3 286.372 1.363 50 0 CDAAHM C[C@@H](NC(=O)c1ccc(-c2nnn[n-]2)cc1)C1CC1 ZINC000025771797 356682408 /nfs/dbraw/zinc/68/24/08/356682408.db2.gz ZQGZZVBHVCYOSH-MRVPVSSYSA-N -1 3 257.297 1.395 50 0 CDAAHM C[C@@H](NC(=O)c1ccc(-c2nn[n-]n2)cc1)C1CC1 ZINC000025771797 356682413 /nfs/dbraw/zinc/68/24/13/356682413.db2.gz ZQGZZVBHVCYOSH-MRVPVSSYSA-N -1 3 257.297 1.395 50 0 CDAAHM O=C([O-])CN1CCc2onc(-c3cccc(F)c3)c2C1 ZINC000067722983 357621773 /nfs/dbraw/zinc/62/17/73/357621773.db2.gz VGDOUVLYWKKQKG-UHFFFAOYSA-N -1 3 276.267 1.923 50 0 CDAAHM Cc1nc([C@H](NC(=O)c2ncccc2[O-])C(C)C)n[nH]1 ZINC000097102425 357972351 /nfs/dbraw/zinc/97/23/51/357972351.db2.gz ZVQLXRSLLHUNQL-SNVBAGLBSA-N -1 3 275.312 1.341 50 0 CDAAHM O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1nnc(-c2ccco2)[n-]1 ZINC000004721752 358623820 /nfs/dbraw/zinc/62/38/20/358623820.db2.gz JMUYTJZYMHCYCC-CBZSFBHOSA-N -1 3 296.286 1.376 50 0 CDAAHM O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1nc(-c2ccco2)n[n-]1 ZINC000004721752 358623823 /nfs/dbraw/zinc/62/38/23/358623823.db2.gz JMUYTJZYMHCYCC-CBZSFBHOSA-N -1 3 296.286 1.376 50 0 CDAAHM Cc1nc(CNc2nccc(-c3ccccn3)n2)cc(=O)[n-]1 ZINC000096162837 358712384 /nfs/dbraw/zinc/71/23/84/358712384.db2.gz IVWWLMYVHKWHPH-UHFFFAOYSA-N -1 3 294.318 1.542 50 0 CDAAHM CCOC(=O)c1nnsc1[N-]C(=O)N1CCCCC1 ZINC000033435882 359689077 /nfs/dbraw/zinc/68/90/77/359689077.db2.gz GINFJMVUQJRUPW-UHFFFAOYSA-N -1 3 284.341 1.733 50 0 CDAAHM CCO[N-]C(=O)Cc1ccc(N2CCCC2=O)cc1 ZINC000012882003 364088476 /nfs/dbraw/zinc/08/84/76/364088476.db2.gz JMIGKRPKHJCREV-UHFFFAOYSA-N -1 3 262.309 1.424 50 0 CDAAHM O=C(NCc1cccc(Br)c1)c1c[n-]nn1 ZINC000088342138 364775604 /nfs/dbraw/zinc/77/56/04/364775604.db2.gz KQUDPUDLHVTBGB-UHFFFAOYSA-N -1 3 281.113 1.497 50 0 CDAAHM O=C(NCc1cccc(Br)c1)c1cnn[n-]1 ZINC000088342138 364775612 /nfs/dbraw/zinc/77/56/12/364775612.db2.gz KQUDPUDLHVTBGB-UHFFFAOYSA-N -1 3 281.113 1.497 50 0 CDAAHM O=C(NCc1cccc(Br)c1)c1cn[n-]n1 ZINC000088342138 364775614 /nfs/dbraw/zinc/77/56/14/364775614.db2.gz KQUDPUDLHVTBGB-UHFFFAOYSA-N -1 3 281.113 1.497 50 0 CDAAHM CN(CC(=O)NCc1ccc(C(=O)[O-])o1)C1CCCC1 ZINC000299760414 372746719 /nfs/dbraw/zinc/74/67/19/372746719.db2.gz JWTCACBVUQYZMD-UHFFFAOYSA-N -1 3 280.324 1.468 50 0 CDAAHM CCOC(=O)c1cc(I)n[n-]1 ZINC000066348301 374316790 /nfs/dbraw/zinc/31/67/90/374316790.db2.gz PKGRSCADNBDVRY-UHFFFAOYSA-N -1 3 266.038 1.191 50 0 CDAAHM CCOC(=O)c1cc(I)[n-]n1 ZINC000066348301 374316800 /nfs/dbraw/zinc/31/68/00/374316800.db2.gz PKGRSCADNBDVRY-UHFFFAOYSA-N -1 3 266.038 1.191 50 0 CDAAHM CCc1cc(=O)[n-]c(CN(C)C2CCC(OC)CC2)n1 ZINC000095412422 374915700 /nfs/dbraw/zinc/91/57/00/374915700.db2.gz GSVWURGQBXQDQH-UHFFFAOYSA-N -1 3 279.384 1.722 50 0 CDAAHM CCCS(=O)(=O)[N-]c1n[nH]c(-c2ccncc2)c1C ZINC000095464236 374959948 /nfs/dbraw/zinc/95/99/48/374959948.db2.gz PYZYBYHXOBQBGH-UHFFFAOYSA-N -1 3 280.353 1.932 50 0 CDAAHM Cn1ccnc1[C@H](NC(=O)c1cncc([O-])c1)C1CC1 ZINC000341720782 375822490 /nfs/dbraw/zinc/82/24/90/375822490.db2.gz QCOGLFDSRKXHHH-GFCCVEGCSA-N -1 3 272.308 1.402 50 0 CDAAHM CC[C@]1(c2ccc(OC(C)C)cc2)NC(=O)[N-]C1=O ZINC000041583555 379399644 /nfs/dbraw/zinc/39/96/44/379399644.db2.gz CEOIODAGHUGJSI-CQSZACIVSA-N -1 3 262.309 1.919 50 0 CDAAHM Cc1nn(C)cc1[C@H]1CC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000071279467 379560308 /nfs/dbraw/zinc/56/03/08/379560308.db2.gz NGYGFBMFYISDLF-SECBINFHSA-N -1 3 289.339 1.923 50 0 CDAAHM Cc1cc(S(=O)(=O)[N-]C2CC(CO)C2)c(F)cc1F ZINC000660147861 412958764 /nfs/dbraw/zinc/95/87/64/412958764.db2.gz ZQEWOBLDAKDPDL-UHFFFAOYSA-N -1 3 291.319 1.322 50 0 CDAAHM CCc1ccc([C@H](COC)[N-]S(=O)(=O)CC)o1 ZINC000096428294 390518191 /nfs/dbraw/zinc/51/81/91/390518191.db2.gz WTPWLFUUEBARON-JTQLQIEISA-N -1 3 261.343 1.469 50 0 CDAAHM CC(C)CCOc1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000000197401 392724516 /nfs/dbraw/zinc/72/45/16/392724516.db2.gz NJNLELAIPSFDOI-GFCCVEGCSA-N -1 3 262.309 1.992 50 0 biogenic CDAAHM Cc1ccc(NC(=O)c2c([O-])c3c([nH]c2=O)CCCC3)nc1 ZINC000009008828 292159018 /nfs/dbraw/zinc/15/90/18/292159018.db2.gz PXBRLMYGTSUGMP-UHFFFAOYSA-N -1 3 299.330 1.915 50 0 CDAAHM O=C(Nc1ccc(Cc2nnn[n-]2)cc1)C1CCC1 ZINC000095233999 147111494 /nfs/dbraw/zinc/11/14/94/147111494.db2.gz GKLTXJDDSSXNJB-UHFFFAOYSA-N -1 3 257.297 1.529 50 0 CDAAHM O=C(Nc1ccc(Cc2nn[n-]n2)cc1)C1CCC1 ZINC000095233999 147111496 /nfs/dbraw/zinc/11/14/96/147111496.db2.gz GKLTXJDDSSXNJB-UHFFFAOYSA-N -1 3 257.297 1.529 50 0 CDAAHM COc1cc2c(c(Br)c1)C(=O)C(=O)[N-]2 ZINC000088611806 286250342 /nfs/dbraw/zinc/25/03/42/286250342.db2.gz QMAKAPONRWYZGC-UHFFFAOYSA-N -1 3 256.055 1.593 50 0 CDAAHM CCOC([O-])=NC(=O)CSc1nc(SC)ns1 ZINC000005059853 170062221 /nfs/dbraw/zinc/06/22/21/170062221.db2.gz SFAXRGFVLUKJQO-UHFFFAOYSA-N -1 3 293.395 1.625 50 0 CDAAHM CCOC(=O)[N-]C(=O)CSc1nc(SC)ns1 ZINC000005059853 170062222 /nfs/dbraw/zinc/06/22/22/170062222.db2.gz SFAXRGFVLUKJQO-UHFFFAOYSA-N -1 3 293.395 1.625 50 0 CDAAHM CNC(=O)CSc1n[n-]c(COc2ccccc2C)n1 ZINC000008511178 170338498 /nfs/dbraw/zinc/33/84/98/170338498.db2.gz ZMJGNLQHSIJYHO-UHFFFAOYSA-N -1 3 292.364 1.530 50 0 CDAAHM Cc1nc(C)c(CCC(=O)Nc2ccncc2)c(=O)[n-]1 ZINC000009157850 170365035 /nfs/dbraw/zinc/36/50/35/170365035.db2.gz DLKCEZMKNHLOPI-UHFFFAOYSA-N -1 3 272.308 1.353 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(C)o2)S1 ZINC000021524119 171316337 /nfs/dbraw/zinc/31/63/37/171316337.db2.gz WTGPKDQRJFMJRE-SNVBAGLBSA-N -1 3 267.310 1.589 50 0 CDAAHM Cn1cnnc1[N-]C(=O)COc1ccccc1Cl ZINC000097379054 544553179 /nfs/dbraw/zinc/55/31/79/544553179.db2.gz GOJXPHMCTBHCAK-UHFFFAOYSA-N -1 3 266.688 1.486 50 0 CDAAHM O=C([O-])CCC1CCN(CCN2CCCC2=O)CC1 ZINC000534653025 328338181 /nfs/dbraw/zinc/33/81/81/328338181.db2.gz OVCNYGIYCBRGKA-UHFFFAOYSA-N -1 3 268.357 1.186 50 0 CDAAHM Cc1n[n-]c(=NCC2(N3CCN(C)CC3)CCCC2)s1 ZINC000534671604 328347746 /nfs/dbraw/zinc/34/77/46/328347746.db2.gz RODYZZOZGHTNTG-UHFFFAOYSA-N -1 3 295.456 1.241 50 0 CDAAHM Cc1ccc([O-])c(CN[C@H]2CCO[C@@H]2c2ccnn2C)n1 ZINC000284403931 534198308 /nfs/dbraw/zinc/19/83/08/534198308.db2.gz CKPNLGZBHRLSCJ-NHYWBVRUSA-N -1 3 288.351 1.449 50 0 CDAAHM CC(C)(C)OC(=O)N1CC[C@@H](N2CC[C@H](C(=O)[O-])C2)C1 ZINC000114337683 342562189 /nfs/dbraw/zinc/56/21/89/342562189.db2.gz SZEOIRVQVOFBBA-WDEREUQCSA-N -1 3 284.356 1.402 50 0 CDAAHM Cc1nnsc1C(=O)[N-]c1n[nH]c(C(C)C)n1 ZINC000195577509 342629006 /nfs/dbraw/zinc/62/90/06/342629006.db2.gz QIMCASJDTVTCNA-UHFFFAOYSA-N -1 3 252.303 1.340 50 0 CDAAHM CN(C)CCn1c(=O)c2ccc(Cl)cc2[n-]c1=S ZINC000020645206 342302170 /nfs/dbraw/zinc/30/21/70/342302170.db2.gz RKKQZCSVRCYPJT-UHFFFAOYSA-N -1 3 283.784 1.900 50 0 CDAAHM O=C1CCC([O-])=C1CN1CCN(c2ccc(F)cc2)CC1 ZINC000226757489 136387235 /nfs/dbraw/zinc/38/72/35/136387235.db2.gz DMBIGAKCGDJNFJ-UHFFFAOYSA-N -1 3 290.338 1.496 50 0 CDAAHM Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCC[C@@H]2O)c(F)c1 ZINC000084144558 362259891 /nfs/dbraw/zinc/25/98/91/362259891.db2.gz LIFKDHAECHDCNZ-PWSUYJOCSA-N -1 3 287.356 1.573 50 0 CDAAHM CC[C@H](NC(=O)c1c[n-]nn1)c1nc(C)c(C)s1 ZINC000584900412 349362428 /nfs/dbraw/zinc/36/24/28/349362428.db2.gz QUJIGXALXJTDHP-QMMMGPOBSA-N -1 3 265.342 1.759 50 0 CDAAHM CC[C@H](NC(=O)c1cnn[n-]1)c1nc(C)c(C)s1 ZINC000584900412 349362431 /nfs/dbraw/zinc/36/24/31/349362431.db2.gz QUJIGXALXJTDHP-QMMMGPOBSA-N -1 3 265.342 1.759 50 0 CDAAHM CC[C@H](NC(=O)c1cn[n-]n1)c1nc(C)c(C)s1 ZINC000584900412 349362432 /nfs/dbraw/zinc/36/24/32/349362432.db2.gz QUJIGXALXJTDHP-QMMMGPOBSA-N -1 3 265.342 1.759 50 0 CDAAHM C[C@H](CNC(=O)c1ccccc1[O-])N1C[C@@H](C)O[C@@H](C)C1 ZINC000106525306 186125215 /nfs/dbraw/zinc/12/52/15/186125215.db2.gz RYFGKIUPZBTFMV-UPJWGTAASA-N -1 3 292.379 1.620 50 0 CDAAHM C[C@@H]([N-]S(=O)(=O)c1ccc(F)c(F)c1)[C@@H]1CCCO1 ZINC000014220952 366134562 /nfs/dbraw/zinc/13/45/62/366134562.db2.gz WNBCFLQRMSSCEU-PELKAZGASA-N -1 3 291.319 1.811 50 0 CDAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1cccs1 ZINC000000454017 355912720 /nfs/dbraw/zinc/91/27/20/355912720.db2.gz QEZZFGMEBCMCIS-UHFFFAOYSA-N -1 3 272.285 1.884 50 0 CDAAHM CCCCc1c(C)nc(N2CCN(CC)CC2)[n-]c1=O ZINC000008914321 356174369 /nfs/dbraw/zinc/17/43/69/356174369.db2.gz AQVLYZQXEDHHMG-UHFFFAOYSA-N -1 3 278.400 1.975 50 0 CDAAHM CO[N-]C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000032848411 356393587 /nfs/dbraw/zinc/39/35/87/356393587.db2.gz IZWUJPGXANXNDH-NSHDSACASA-N 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270.373 1.476 50 0 CDAAHM Nc1cc(-c2ccc(-c3nnn[n-]3)cc2)c2cc[nH]c2n1 ZINC000072131011 176321973 /nfs/dbraw/zinc/32/19/73/176321973.db2.gz GWILHJHUZFXHCS-UHFFFAOYSA-N -1 3 277.291 1.992 50 0 CDAAHM Nc1cc(-c2ccc(-c3nn[n-]n3)cc2)c2cc[nH]c2n1 ZINC000072131011 176321974 /nfs/dbraw/zinc/32/19/74/176321974.db2.gz GWILHJHUZFXHCS-UHFFFAOYSA-N -1 3 277.291 1.992 50 0 CDAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2N)N1 ZINC000000066596 278510203 /nfs/dbraw/zinc/51/02/03/278510203.db2.gz PDOTYYFEEMHPRC-LLVKDONJSA-N -1 3 287.241 1.742 50 0 CDAAHM CC(C)COC[C@@H](C)NC(=O)c1ccc2n[n-]nc2c1 ZINC000084544412 483286496 /nfs/dbraw/zinc/28/64/96/483286496.db2.gz KZPWHDOXOMBCBT-SNVBAGLBSA-N -1 3 276.340 1.749 50 0 CDAAHM CN1CCCN(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)CC1 ZINC000888095975 617757838 /nfs/dbraw/zinc/75/78/38/617757838.db2.gz MMFWEZQRZKIOAU-YVMONPNESA-N -1 3 288.347 1.562 50 0 CDAAHM CO[C@@H](C)c1nnc([N-]C(=O)c2cnc(C)cn2)s1 ZINC001529153901 968997752 /nfs/dbraw/zinc/99/77/52/968997752.db2.gz 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PLMJWLVHHFZLGB-UHFFFAOYSA-N -1 3 275.312 1.409 50 0 CDAAHM O=C(NC[C@H]1CCCO1)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000001126370 355929144 /nfs/dbraw/zinc/92/91/44/355929144.db2.gz MSIWLSSJQFINNZ-YGRLFVJLSA-N -1 3 290.319 1.180 50 0 CDAAHM O=C(NC1CCCC1)[C@H]1CC(c2ccccc2[O-])=NO1 ZINC000004505195 356033929 /nfs/dbraw/zinc/03/39/29/356033929.db2.gz GMEDUPPMOXLPGJ-CQSZACIVSA-N -1 3 274.320 1.944 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)[C@@H]1CCCO1 ZINC000028327555 356719654 /nfs/dbraw/zinc/71/96/54/356719654.db2.gz KTBRZPJNFMNRLG-XVKPBYJWSA-N -1 3 274.342 1.137 50 0 CDAAHM CC[C@H]1CN(C(=O)c2ccc3n[n-]nc3c2)CCO1 ZINC000030597123 356750632 /nfs/dbraw/zinc/75/06/32/356750632.db2.gz YEPBDZZGJYRZPG-JTQLQIEISA-N -1 3 260.297 1.209 50 0 CDAAHM [O-]c1ccc(N2CCOCC2)cc1Br ZINC000035605954 356841162 /nfs/dbraw/zinc/84/11/62/356841162.db2.gz HKWSCPZDULJJDD-UHFFFAOYSA-N -1 3 258.115 1.991 50 0 CDAAHM CO[N-]C(=O)/C=C\c1c(Cl)nc2ccccn21 ZINC000098054113 358278105 /nfs/dbraw/zinc/27/81/05/358278105.db2.gz ANMQCARFKYQZTE-WAYWQWQTSA-N -1 3 251.673 1.679 50 0 CDAAHM CO[C@H](C)c1cccc(-c2cnn(-c3nn[n-]n3)c2)c1 ZINC000096165182 358712248 /nfs/dbraw/zinc/71/22/48/358712248.db2.gz BDLHBEPJMQVHPT-SECBINFHSA-N -1 3 270.296 1.760 50 0 CDAAHM CC[C@H](Sc1nc2nncc-2c(O)[n-]1)C(=O)OC ZINC000004249724 373468473 /nfs/dbraw/zinc/46/84/73/373468473.db2.gz QZNRBQCJJZPGBW-LURJTMIESA-N -1 3 268.298 1.102 50 0 CDAAHM CC[C@H](Sc1nc2[nH]ncc2c(=O)[n-]1)C(=O)OC ZINC000004249724 373468477 /nfs/dbraw/zinc/46/84/77/373468477.db2.gz QZNRBQCJJZPGBW-LURJTMIESA-N -1 3 268.298 1.102 50 0 CDAAHM NC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000003221397 375593175 /nfs/dbraw/zinc/59/31/75/375593175.db2.gz QJPJNJINHVITEL-UHFFFAOYSA-N -1 3 284.341 1.998 50 0 CDAAHM O=C([N-]C1=NCCS1)c1cc2ccccc2oc1=O ZINC000003157805 375564419 /nfs/dbraw/zinc/56/44/19/375564419.db2.gz MREAOORYAPXIEB-UHFFFAOYSA-N -1 3 274.301 1.626 50 0 CDAAHM Cc1nc(C)c(CC(=O)N[C@H]2CCC[C@@H](C)C2)c(=O)[n-]1 ZINC000031376106 391080967 /nfs/dbraw/zinc/08/09/67/391080967.db2.gz GPDGDBIKHQURBY-SKDRFNHKSA-N -1 3 277.368 1.624 50 0 CDAAHM O=c1[n-]ncc(Br)c1Br ZINC000017300621 296595816 /nfs/dbraw/zinc/59/58/16/296595816.db2.gz AGLQURQNVJVJNB-UHFFFAOYSA-N -1 3 253.881 1.707 50 0 CDAAHM COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])NCC2 ZINC000003886982 286259715 /nfs/dbraw/zinc/25/97/15/286259715.db2.gz UEXHGUMUCVTSNK-SNVBAGLBSA-N -1 3 251.282 1.365 50 0 biogenic CDAAHM CC[C@@H](C)Sc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007417726 170284265 /nfs/dbraw/zinc/28/42/65/170284265.db2.gz QQGXEYFVZDOZGC-SSDOTTSWSA-N -1 3 268.342 1.003 50 0 CDAAHM CSc1[n-]nc(N)c1S(=O)(=O)c1ccccc1 ZINC000020131931 171020767 /nfs/dbraw/zinc/02/07/67/171020767.db2.gz GKLYGEGLNUHNLL-UHFFFAOYSA-N -1 3 269.351 1.547 50 0 CDAAHM CC[C@H](C)NC(=O)CSc1n[n-]c([C@@H]2CCCO2)n1 ZINC000022543781 171390886 /nfs/dbraw/zinc/39/08/86/171390886.db2.gz PXEBYKCEOFTKNW-IUCAKERBSA-N -1 3 284.385 1.663 50 0 CDAAHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)c1cc2ccccc2o1 ZINC000006921075 280182327 /nfs/dbraw/zinc/18/23/27/280182327.db2.gz GTLQLANTUPUMRW-UHFFFAOYSA-N -1 3 285.259 1.370 50 0 CDAAHM Cc1cc([C@H](C(=O)[O-])N2CCC(O)CC2)ccc1F ZINC000055271212 301413917 /nfs/dbraw/zinc/41/39/17/301413917.db2.gz AIIJGHDQHIOWTQ-CYBMUJFWSA-N -1 3 267.300 1.717 50 0 CDAAHM CCC(=O)N[C@@H]1CCN(c2nc(C(C)C)cc(=O)[n-]2)C1 ZINC000888231641 621027914 /nfs/dbraw/zinc/02/79/14/621027914.db2.gz SHJPNROCUCTIAQ-SNVBAGLBSA-N -1 3 278.356 1.411 50 0 CDAAHM C[C@H](NC(=O)CCCn1cncn1)c1ccc([O-])c(F)c1 ZINC000952991165 775052150 /nfs/dbraw/zinc/05/21/50/775052150.db2.gz YZZHXHRQWHILBT-JTQLQIEISA-N -1 3 292.314 1.780 50 0 CDAAHM CCCOC(=O)N[C@@H]1CCCN(c2nc(C)cc(=O)[n-]2)C1 ZINC000952879258 910438439 /nfs/dbraw/zinc/43/84/39/910438439.db2.gz CKETTYNTGMWEHR-LLVKDONJSA-N -1 3 294.355 1.596 50 0 CDAAHM O=C(NCc1cc(=O)[n-]cn1)[C@@H]1CCOc2ccccc2C1 ZINC000095505753 185000611 /nfs/dbraw/zinc/00/06/11/185000611.db2.gz PMLKGBIJMLZHEV-GFCCVEGCSA-N -1 3 299.330 1.028 50 0 CDAAHM Cc1ncc(C(=O)N2CC[C@H](O)CC(C)(C)C2)c(=O)[n-]1 ZINC000584901200 341986710 /nfs/dbraw/zinc/98/67/10/341986710.db2.gz KABGQTYIJOMCLW-JTQLQIEISA-N -1 3 279.340 1.114 50 0 CDAAHM Cc1csc([C@H](C)NC(=O)c2cncc(=O)[n-]2)n1 ZINC000584902553 341986923 /nfs/dbraw/zinc/98/69/23/341986923.db2.gz ZHXGOQQAGONYMA-ZETCQYMHSA-N -1 3 264.310 1.026 50 0 CDAAHM O=S(=O)([N-]CCCF)c1cc(Cl)cc2c1OCC2 ZINC000096009967 185064446 /nfs/dbraw/zinc/06/44/46/185064446.db2.gz CELUTRYHIASJOI-UHFFFAOYSA-N -1 3 293.747 1.913 50 0 CDAAHM C[C@@H]1[C@@H](C)CCCN1C(=O)c1cnc2c(cnn2C)c1[O-] ZINC000119282612 342151453 /nfs/dbraw/zinc/15/14/53/342151453.db2.gz UBIQMELPDSUYOO-VHSXEESVSA-N -1 3 288.351 1.935 50 0 CDAAHM CCc1cc(=O)[n-]c(Cn2cc(C(F)(F)F)ccc2=O)n1 ZINC000097014393 185151777 /nfs/dbraw/zinc/15/17/77/185151777.db2.gz YGFCHVWMVZZMJR-UHFFFAOYSA-N -1 3 299.252 1.561 50 0 CDAAHM CCCCCCn1c2c([nH]c1=S)n(C)c(=O)[n-]c2=O ZINC000100048327 362159927 /nfs/dbraw/zinc/15/99/27/362159927.db2.gz UXIHCIYDMGYKSF-UHFFFAOYSA-N -1 3 282.369 1.292 50 0 CDAAHM O=C(NCCc1ccco1)c1ccc2n[n-]nc2c1 ZINC000084432461 362263976 /nfs/dbraw/zinc/26/39/76/362263976.db2.gz VVVLYANFWBGTPQ-UHFFFAOYSA-N -1 3 256.265 1.523 50 0 CDAAHM CCOC(=O)c1cc(C(=O)OCC)c(O)cc1[O-] ZINC000231522983 345107353 /nfs/dbraw/zinc/10/73/53/345107353.db2.gz XPPJTSRLQZGQFU-UHFFFAOYSA-N -1 3 254.238 1.451 50 0 CDAAHM CCCS(=O)(=O)[N-]c1cnn(C[C@@H]2CCCCO2)c1 ZINC000390826937 351373835 /nfs/dbraw/zinc/37/38/35/351373835.db2.gz CSMBVHAFUXQOEA-LBPRGKRZSA-N -1 3 287.385 1.604 50 0 CDAAHM CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001569745 355940347 /nfs/dbraw/zinc/94/03/47/355940347.db2.gz KFKWRHQBZQICHA-STQMWFEESA-N -1 3 278.352 1.172 50 0 endogenous,in-man CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2ccc(C)o2)S1 ZINC000000089924 355885392 /nfs/dbraw/zinc/88/53/92/355885392.db2.gz UVKAMGZXETWWGX-LBPRGKRZSA-N -1 3 281.337 1.763 50 0 CDAAHM COC(=O)C(C)(C)ON=C([O-])Nc1ccccc1 ZINC000001893102 355954497 /nfs/dbraw/zinc/95/44/97/355954497.db2.gz HHFCYSJMFVTSES-UHFFFAOYSA-N -1 3 252.270 1.691 50 0 CDAAHM COC(=O)C(C)(C)O[N-]C(=O)Nc1ccccc1 ZINC000001893102 355954499 /nfs/dbraw/zinc/95/44/99/355954499.db2.gz HHFCYSJMFVTSES-UHFFFAOYSA-N -1 3 252.270 1.691 50 0 CDAAHM O=C(NCc1cccnc1)c1c[n-]c2ccccc2c1=O ZINC000012421827 356299181 /nfs/dbraw/zinc/29/91/81/356299181.db2.gz LQJNYUBNSNNTRI-UHFFFAOYSA-N -1 3 279.299 1.853 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)[C@H]1CCCO1 ZINC000028327560 356719533 /nfs/dbraw/zinc/71/95/33/356719533.db2.gz KTBRZPJNFMNRLG-GMSGAONNSA-N -1 3 274.342 1.137 50 0 CDAAHM COc1ccccc1/C=C/CN1CC[C@H](O)C[C@@H]1C(=O)[O-] ZINC000065467182 357542999 /nfs/dbraw/zinc/54/29/99/357542999.db2.gz DZQPKNSSQJBTLQ-CNPQOGTOSA-N -1 3 291.347 1.618 50 0 CDAAHM Cc1cc(F)c(S(=O)(=O)[N-][C@H](CO)C(C)C)cc1F ZINC000095433376 357587214 /nfs/dbraw/zinc/58/72/14/357587214.db2.gz DXBXTZLBMOJXHR-LLVKDONJSA-N -1 3 293.335 1.568 50 0 CDAAHM COc1cc(C(=O)N[C@H]2CCCOC2)cc(OC)c1[O-] ZINC000095436732 357849086 /nfs/dbraw/zinc/84/90/86/357849086.db2.gz BGRAEDIHPORUBP-JTQLQIEISA-N -1 3 281.308 1.318 50 0 CDAAHM O=C([O-])c1cccc(CN2CCC[C@@H](c3nnc[nH]3)C2)n1 ZINC000215005217 358867327 /nfs/dbraw/zinc/86/73/27/358867327.db2.gz JSCOQFSGNQICRM-SNVBAGLBSA-N -1 3 287.323 1.278 50 0 CDAAHM Cc1nc(CNC(=O)Cc2ccc([O-])c(Cl)c2)n[nH]1 ZINC000215024826 358870830 /nfs/dbraw/zinc/87/08/30/358870830.db2.gz HEIQUPFVNKCDQT-UHFFFAOYSA-N -1 3 280.715 1.331 50 0 CDAAHM Cc1cc(CN(C)Cc2cccc(-c3nnn[n-]3)c2)on1 ZINC000215635335 358897029 /nfs/dbraw/zinc/89/70/29/358897029.db2.gz BNMNULSAOPSVOA-UHFFFAOYSA-N -1 3 284.323 1.795 50 0 CDAAHM Cc1cc(CN(C)Cc2cccc(-c3nn[n-]n3)c2)on1 ZINC000215635335 358897034 /nfs/dbraw/zinc/89/70/34/358897034.db2.gz BNMNULSAOPSVOA-UHFFFAOYSA-N -1 3 284.323 1.795 50 0 CDAAHM C[C@@H](Cc1cnccn1)NC(=O)c1ccc2n[n-]nc2c1 ZINC000216531513 358949293 /nfs/dbraw/zinc/94/92/93/358949293.db2.gz VIXFCDRCCRWHNF-VIFPVBQESA-N -1 3 282.307 1.109 50 0 CDAAHM CC(=O)n1cc([C@@H](CN)S(=O)(=O)[O-])c2ccccc21 ZINC000003159118 359058364 /nfs/dbraw/zinc/05/83/64/359058364.db2.gz HGOICRCNDTXGTK-GFCCVEGCSA-N -1 3 282.321 1.189 50 0 biogenic CDAAHM COc1ccc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc1 ZINC000000196368 359288325 /nfs/dbraw/zinc/28/83/25/359288325.db2.gz BKKWSVFMWMVSRZ-GFCCVEGCSA-N -1 3 293.348 1.696 50 0 CDAAHM CCOC(=O)c1[n-]c(=O)[nH]c1CSn1nc(C)cc1C ZINC000000380857 359653771 /nfs/dbraw/zinc/65/37/71/359653771.db2.gz YYXPFFJWQYLJOJ-UHFFFAOYSA-N -1 3 296.352 1.390 50 0 CDAAHM O=C(NCc1cc(=O)[n-]cn1)c1cc(Cl)c[nH]1 ZINC000426623224 360690798 /nfs/dbraw/zinc/69/07/98/360690798.db2.gz NCOWGSHQRICRRH-UHFFFAOYSA-N -1 3 252.661 1.094 50 0 CDAAHM Cc1cc2c(ncnc2N(C)C[C@@H](C)c2nnn[n-]2)s1 ZINC000129863653 360889409 /nfs/dbraw/zinc/88/94/09/360889409.db2.gz GCAXWVLXLDNUGD-SSDOTTSWSA-N -1 3 289.368 1.753 50 0 CDAAHM Cc1cc2c(ncnc2N(C)C[C@@H](C)c2nn[n-]n2)s1 ZINC000129863653 360889412 /nfs/dbraw/zinc/88/94/12/360889412.db2.gz GCAXWVLXLDNUGD-SSDOTTSWSA-N -1 3 289.368 1.753 50 0 CDAAHM Cc1cc(C[C@H](C)NC(=O)c2c([O-])cccc2F)n[nH]1 ZINC000130247294 360932959 /nfs/dbraw/zinc/93/29/59/360932959.db2.gz NJCYAGPWUJUZTJ-QMMMGPOBSA-N -1 3 277.299 1.924 50 0 CDAAHM Cn1cnc(S(=O)(=O)[N-]C2CCCCCCC2)c1 ZINC000015777551 361367118 /nfs/dbraw/zinc/36/71/18/361367118.db2.gz WSLCBBLSOWOHGC-UHFFFAOYSA-N -1 3 271.386 1.811 50 0 CDAAHM CCO[N-]C(=O)Cc1ccc(OC)c(OC)c1OC ZINC000012820507 361411897 /nfs/dbraw/zinc/41/18/97/361411897.db2.gz CDCFDVACERBURU-UHFFFAOYSA-N -1 3 269.297 1.323 50 0 CDAAHM COc1ccc(-n2c(=O)c3cn[n-]c3[nH]c2=S)cc1 ZINC000015923201 361427755 /nfs/dbraw/zinc/42/77/55/361427755.db2.gz GAPUSCMJOWRXQN-UHFFFAOYSA-N -1 3 274.305 1.406 50 0 CDAAHM Cc1nnc(=O)[n-]c1NN=Cc1cccc(OC(C)C)c1 ZINC000252477171 367545714 /nfs/dbraw/zinc/54/57/14/367545714.db2.gz JMRAXVUXNNDNBU-UHFFFAOYSA-N -1 3 287.323 1.707 50 0 CDAAHM O=S(=O)([N-]C[C@H](O)c1ccoc1)c1ccccc1F ZINC000075171792 367972854 /nfs/dbraw/zinc/97/28/54/367972854.db2.gz ZHYFKNTZWCMCJN-NSHDSACASA-N -1 3 285.296 1.431 50 0 CDAAHM Cc1n[nH]c(C)c1[C@@H](C(=O)[O-])N1CCSCC1 ZINC000095368247 374891847 /nfs/dbraw/zinc/89/18/47/374891847.db2.gz GGQHJKFASPZMFG-JTQLQIEISA-N -1 3 255.343 1.201 50 0 CDAAHM Cn1cc(C[C@@H]2CCN(C(=O)c3cccc([O-])c3)C2)cn1 ZINC000097059623 375143098 /nfs/dbraw/zinc/14/30/98/375143098.db2.gz BRIPUQRICHWVFK-LBPRGKRZSA-N -1 3 285.347 1.831 50 0 CDAAHM O=C(COC(=O)c1ccc([O-])cc1)NC1CCCC1 ZINC000003314021 375641091 /nfs/dbraw/zinc/64/10/91/375641091.db2.gz JMZBHAMZEDABNY-UHFFFAOYSA-N -1 3 263.293 1.608 50 0 CDAAHM CC(=O)Nc1nonc1[N-]C(=O)c1cccs1 ZINC000004127435 375799981 /nfs/dbraw/zinc/79/99/81/375799981.db2.gz AIELAQMGQOYJFO-UHFFFAOYSA-N -1 3 252.255 1.342 50 0 CDAAHM O=C(NCc1c(F)cccc1F)c1cc(=O)[n-]cn1 ZINC000244909647 377798415 /nfs/dbraw/zinc/79/84/15/377798415.db2.gz AOYNGSYJGAVTJX-UHFFFAOYSA-N -1 3 265.219 1.390 50 0 CDAAHM CCCCCc1nnc([N-]C(=O)c2nccnc2N)s1 ZINC000012744774 378000999 /nfs/dbraw/zinc/00/09/99/378000999.db2.gz GGGXLBCJKXGOBT-UHFFFAOYSA-N -1 3 292.368 1.895 50 0 CDAAHM c1cc2c(c3nsnc13)[N-]c1nc3nonc3nc1N2 ZINC000002885738 285446834 /nfs/dbraw/zinc/44/68/34/285446834.db2.gz CHBJBFFFLWWJDF-UHFFFAOYSA-N -1 3 284.264 1.818 50 0 CDAAHM COc1ccc(Cc2nnc(=S)[nH]c2[O-])cc1OC ZINC000005129316 170069204 /nfs/dbraw/zinc/06/92/04/170069204.db2.gz GPDRWOLGGUTHNC-UHFFFAOYSA-N -1 3 279.321 1.435 50 0 CDAAHM COc1ccc(Cc2n[n-]c(=S)[nH]c2=O)cc1OC ZINC000005129316 170069205 /nfs/dbraw/zinc/06/92/05/170069205.db2.gz GPDRWOLGGUTHNC-UHFFFAOYSA-N -1 3 279.321 1.435 50 0 CDAAHM CC(C)[C@@H]1SC([N-]C(=O)Cc2ccccc2)=NC1=O ZINC000005551899 170112514 /nfs/dbraw/zinc/11/25/14/170112514.db2.gz WVXLGPBGYCBRDJ-LBPRGKRZSA-N -1 3 276.361 1.999 50 0 CDAAHM COCc1n[n-]c(=S)n1-c1ccc(F)cc1F ZINC000006397585 170198024 /nfs/dbraw/zinc/19/80/24/170198024.db2.gz RQMIOFCBMCCFFP-UHFFFAOYSA-N -1 3 257.265 1.981 50 0 CDAAHM C=Cn1ccnc1[C@@]([O-])(c1c(C)noc1N)C(F)(F)F ZINC000009367008 170374627 /nfs/dbraw/zinc/37/46/27/170374627.db2.gz CVFFRPBCQJNAGP-JTQLQIEISA-N -1 3 288.229 1.660 50 0 CDAAHM O=C([O-])[C@H]1CCCN1Cc1cnn(-c2ccccc2)c1 ZINC000035303886 172118504 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O=C(NCc1ccc(F)cc1Cl)c1cn[n-]n1 ZINC000147420073 342249114 /nfs/dbraw/zinc/24/91/14/342249114.db2.gz XJNDJHAWIQPRDQ-UHFFFAOYSA-N -1 3 254.652 1.527 50 0 CDAAHM O=S(=O)([N-]c1cnn2ccccc12)N1CCCCC1 ZINC000585118834 362037426 /nfs/dbraw/zinc/03/74/26/362037426.db2.gz DSSIUWCOSHHDNY-UHFFFAOYSA-N -1 3 280.353 1.477 50 0 CDAAHM CCn1nc(C)c([C@@H](C)NC(=O)c2cncc(=O)[n-]2)c1C ZINC000584890510 349349877 /nfs/dbraw/zinc/34/98/77/349349877.db2.gz YABWYHXIYBHLMA-MRVPVSSYSA-N -1 3 289.339 1.094 50 0 CDAAHM CC(C)(N)C(=O)N1C[C@@H](c2cccc(F)c2)[C@H](C(=O)[O-])C1 ZINC000091943432 180290336 /nfs/dbraw/zinc/29/03/36/180290336.db2.gz PBGLXVGOVRESSO-NWDGAFQWSA-N -1 3 294.326 1.190 50 0 CDAAHM O=S(=O)([N-]C[C@@](O)(c1ccoc1)c1ccco1)C1CC1 ZINC000390826191 351372352 /nfs/dbraw/zinc/37/23/52/351372352.db2.gz FEDCMKNXCMHOTK-CYBMUJFWSA-N -1 3 297.332 1.190 50 0 CDAAHM CCc1nc(C)c(C(=O)Nc2nnc(C(F)(F)F)[n-]2)o1 ZINC000292424215 198284201 /nfs/dbraw/zinc/28/42/01/198284201.db2.gz FYMMRUDJTSCDPA-UHFFFAOYSA-N -1 3 289.217 1.935 50 0 CDAAHM CCc1nc(C)c(C(=O)Nc2nc(C(F)(F)F)n[n-]2)o1 ZINC000292424215 198284203 /nfs/dbraw/zinc/28/42/03/198284203.db2.gz FYMMRUDJTSCDPA-UHFFFAOYSA-N -1 3 289.217 1.935 50 0 CDAAHM CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001569746 355940068 /nfs/dbraw/zinc/94/00/68/355940068.db2.gz KFKWRHQBZQICHA-OLZOCXBDSA-N -1 3 278.352 1.172 50 0 endogenous,in-man CDAAHM O=c1[n-]n(CCc2ccccn2)c(=O)c2ccccc21 ZINC000000394361 355908554 /nfs/dbraw/zinc/90/85/54/355908554.db2.gz SZCUIKPBXBGBRJ-UHFFFAOYSA-N -1 3 267.288 1.328 50 0 CDAAHM CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000001569747 355940335 /nfs/dbraw/zinc/94/03/35/355940335.db2.gz KFKWRHQBZQICHA-QWHCGFSZSA-N -1 3 278.352 1.172 50 0 endogenous,in-man CDAAHM Cn1nccc1NC([O-])=NC(=O)c1c(F)cccc1F ZINC000000116378 355888052 /nfs/dbraw/zinc/88/80/52/355888052.db2.gz WNAIHYZAEFJQOZ-UHFFFAOYSA-N -1 3 280.234 1.660 50 0 CDAAHM Cn1nccc1NC(=O)[N-]C(=O)c1c(F)cccc1F ZINC000000116378 355888056 /nfs/dbraw/zinc/88/80/56/355888056.db2.gz WNAIHYZAEFJQOZ-UHFFFAOYSA-N -1 3 280.234 1.660 50 0 CDAAHM O=C(Nc1cccc(Cl)c1)Nc1c[nH]c(=O)[n-]c1=O ZINC000015942078 356427966 /nfs/dbraw/zinc/42/79/66/356427966.db2.gz AVTGCIMHLRJHJD-UHFFFAOYSA-N -1 3 280.671 1.361 50 0 CDAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)[C@H]1CCCO1 ZINC000028326588 356719163 /nfs/dbraw/zinc/71/91/63/356719163.db2.gz PASZPJJFUQORBK-MWLCHTKSSA-N -1 3 273.329 1.672 50 0 CDAAHM COc1ccc(-n2c(=O)[n-]nc2[C@@H](C)OC)c(OC)c1 ZINC000065528041 357547175 /nfs/dbraw/zinc/54/71/75/357547175.db2.gz YARLZBMECCIIIT-MRVPVSSYSA-N -1 3 279.296 1.285 50 0 CDAAHM COc1nnc(NC(=O)[C@@H](C)c2c(F)cccc2F)[n-]1 ZINC000097048550 358112007 /nfs/dbraw/zinc/11/20/07/358112007.db2.gz MRJSONGIQSJUHH-LURJTMIESA-N -1 3 282.250 1.834 50 0 CDAAHM COc1nc(NC(=O)[C@@H](C)c2c(F)cccc2F)n[n-]1 ZINC000097048550 358112008 /nfs/dbraw/zinc/11/20/08/358112008.db2.gz MRJSONGIQSJUHH-LURJTMIESA-N -1 3 282.250 1.834 50 0 CDAAHM COc1n[n-]c(NC(=O)[C@@H](C)c2c(F)cccc2F)n1 ZINC000097048550 358112011 /nfs/dbraw/zinc/11/20/11/358112011.db2.gz MRJSONGIQSJUHH-LURJTMIESA-N -1 3 282.250 1.834 50 0 CDAAHM c1ccc(-c2nc([C@H]3CCOC3)no2)c(-c2nnn[n-]2)c1 ZINC000096163052 358711984 /nfs/dbraw/zinc/71/19/84/358711984.db2.gz LISQSPJRPXWIIM-QMMMGPOBSA-N -1 3 284.279 1.421 50 0 CDAAHM c1ccc(-c2nc([C@H]3CCOC3)no2)c(-c2nn[n-]n2)c1 ZINC000096163052 358711987 /nfs/dbraw/zinc/71/19/87/358711987.db2.gz LISQSPJRPXWIIM-QMMMGPOBSA-N -1 3 284.279 1.421 50 0 CDAAHM CC(C)(C)c1cc(CNC(=O)c2ccc([O-])cn2)n[nH]1 ZINC000216256625 358933421 /nfs/dbraw/zinc/93/34/21/358933421.db2.gz BCZYXBCZXSZWRL-UHFFFAOYSA-N -1 3 274.324 1.738 50 0 CDAAHM CCCCOC(=O)c1cccc(Nc2cnnc(=O)[n-]2)c1 ZINC000011903628 360417171 /nfs/dbraw/zinc/41/71/71/360417171.db2.gz YOFJWEVQSOAELK-UHFFFAOYSA-N -1 3 288.307 1.865 50 0 CDAAHM Cc1ccc(NC(=O)CSc2cnnc(=O)[n-]2)cc1 ZINC000011990613 360485065 /nfs/dbraw/zinc/48/50/65/360485065.db2.gz UDAHWAUTTRYWOY-UHFFFAOYSA-N -1 3 276.321 1.616 50 0 CDAAHM CC(C)OC(=O)c1cccc(Nc2cnnc(=O)[n-]2)c1 ZINC000011991010 360485256 /nfs/dbraw/zinc/48/52/56/360485256.db2.gz UIWHXPSMDBQYKQ-UHFFFAOYSA-N -1 3 274.280 1.474 50 0 CDAAHM CCc1nnc(CNC(=O)c2ccc(OC)cc2[O-])s1 ZINC000219188233 361597816 /nfs/dbraw/zinc/59/78/16/361597816.db2.gz COMFGCYPVHUTQG-UHFFFAOYSA-N -1 3 293.348 1.745 50 0 CDAAHM COCC1=CCN(C(=O)c2ccc(OC)cc2[O-])CC1 ZINC000167733935 364359180 /nfs/dbraw/zinc/35/91/80/364359180.db2.gz BMDBQVMJILQJQE-UHFFFAOYSA-N -1 3 277.320 1.820 50 0 CDAAHM C[C@@H]1C[C@]2(NC(=O)[N-]C2=O)c2cc(F)ccc2O1 ZINC000003814354 367144175 /nfs/dbraw/zinc/14/41/75/367144175.db2.gz SEAQTHCVAGBRFY-INWYIAFRSA-N -1 3 250.229 1.031 50 0 investigational CDAAHM CCOc1cc2c(cc1CN(C)CC(=O)[O-])O[C@H](C)C2 ZINC000086725826 372774425 /nfs/dbraw/zinc/77/44/25/372774425.db2.gz PRICYEPTSYTTMV-SNVBAGLBSA-N -1 3 279.336 1.925 50 0 CDAAHM Cc1n[nH]c(C)c1[C@H](C(=O)[O-])N1CCSCC1 ZINC000095368248 374892407 /nfs/dbraw/zinc/89/24/07/374892407.db2.gz GGQHJKFASPZMFG-SNVBAGLBSA-N -1 3 255.343 1.201 50 0 CDAAHM O=C(Nc1ccccc1[O-])C1(O)Cc2ccccc2C1 ZINC000095442660 374943921 /nfs/dbraw/zinc/94/39/21/374943921.db2.gz NTOXEVHCIAWWCI-UHFFFAOYSA-N -1 3 269.300 1.861 50 0 CDAAHM CCOC([O-])=NC(=O)COC(=O)C[C@@H](C)c1ccccc1 ZINC000002648202 375286293 /nfs/dbraw/zinc/28/62/93/375286293.db2.gz UIQXJLWKCUPZGD-LLVKDONJSA-N -1 3 293.319 1.996 50 0 CDAAHM CCOC(=O)[N-]C(=O)COC(=O)C[C@@H](C)c1ccccc1 ZINC000002648202 375286296 /nfs/dbraw/zinc/28/62/96/375286296.db2.gz UIQXJLWKCUPZGD-LLVKDONJSA-N -1 3 293.319 1.996 50 0 CDAAHM Cc1nc(C)c(CC(=O)N[C@H]2CCCC[C@@H]2C)c(=O)[n-]1 ZINC000031210675 375760547 /nfs/dbraw/zinc/76/05/47/375760547.db2.gz YRSZIPOLRQOJQX-ZANVPECISA-N -1 3 277.368 1.624 50 0 CDAAHM Cc1cccc(NC(=O)CSc2cnnc(=O)[n-]2)c1 ZINC000031773564 375828186 /nfs/dbraw/zinc/82/81/86/375828186.db2.gz JWSSHQDMPYITHR-UHFFFAOYSA-N -1 3 276.321 1.204 50 0 CDAAHM O=C(Nc1ncccc1Br)c1cnn[n-]1 ZINC000086558491 391650324 /nfs/dbraw/zinc/65/03/24/391650324.db2.gz BJDLFMTZGZEKMP-UHFFFAOYSA-N -1 3 268.074 1.215 50 0 CDAAHM O=C(Nc1ncccc1Br)c1c[n-]nn1 ZINC000086558491 391650328 /nfs/dbraw/zinc/65/03/28/391650328.db2.gz BJDLFMTZGZEKMP-UHFFFAOYSA-N -1 3 268.074 1.215 50 0 CDAAHM O=C(Nc1ncccc1Br)c1cn[n-]n1 ZINC000086558491 391650330 /nfs/dbraw/zinc/65/03/30/391650330.db2.gz BJDLFMTZGZEKMP-UHFFFAOYSA-N -1 3 268.074 1.215 50 0 CDAAHM COc1cccc([C@@H]2CC(=O)Nc3nc(C)[n-]c(=O)c32)c1 ZINC000017043359 286462786 /nfs/dbraw/zinc/46/27/86/286462786.db2.gz GXVVQIYIIWDSTO-NSHDSACASA-N -1 3 285.303 1.561 50 0 CDAAHM COc1cc2c(cc1OC)CN(CC(=O)[O-])CC2 ZINC000004866171 170032791 /nfs/dbraw/zinc/03/27/91/170032791.db2.gz KOKCWVXXMLKNQC-UHFFFAOYSA-N -1 3 251.282 1.147 50 0 biogenic CDAAHM COc1ccc(CNc2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000005009591 170054857 /nfs/dbraw/zinc/05/48/57/170054857.db2.gz DNEHMERLBXRCHX-UHFFFAOYSA-N -1 3 271.320 1.879 50 0 CDAAHM COc1ccccc1CCNC(=O)c1ccc2n[n-]nc2c1 ZINC000009477038 170377826 /nfs/dbraw/zinc/37/78/26/170377826.db2.gz QMWPKFZRKFDZSO-UHFFFAOYSA-N -1 3 296.330 1.939 50 0 CDAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(N)c(F)cc1F ZINC000020567115 171255065 /nfs/dbraw/zinc/25/50/65/171255065.db2.gz AUIKFBHVTBIFQF-UHFFFAOYSA-N -1 3 264.297 1.624 50 0 CDAAHM Cc1ccc(NC(=O)Nc2c[nH]c(=O)[n-]c2=O)c(C)c1 ZINC000020945672 171282402 /nfs/dbraw/zinc/28/24/02/171282402.db2.gz HFGVRJSJTAKFSO-UHFFFAOYSA-N -1 3 274.280 1.324 50 0 CDAAHM COc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c([O-])c1 ZINC000035236875 172074495 /nfs/dbraw/zinc/07/44/95/172074495.db2.gz YPHRXMKQWLOQMR-RNCFNFMXSA-N -1 3 265.309 1.698 50 0 CDAAHM CC(C)CCC[C@@H]1CN(Cc2c[nH]c(=O)[n-]c2=O)CCO1 ZINC000071764661 176261856 /nfs/dbraw/zinc/26/18/56/176261856.db2.gz AQUWADRQKWQFOZ-CYBMUJFWSA-N -1 3 295.383 1.090 50 0 CDAAHM Brc1cc2c(cc1-c1nnn[n-]1)OCO2 ZINC000016578714 275368275 /nfs/dbraw/zinc/36/82/75/275368275.db2.gz UFIUUKKQWFYPNU-UHFFFAOYSA-N -1 3 269.058 1.358 50 0 CDAAHM Brc1cc2c(cc1-c1nn[n-]n1)OCO2 ZINC000016578714 275368276 /nfs/dbraw/zinc/36/82/76/275368276.db2.gz UFIUUKKQWFYPNU-UHFFFAOYSA-N -1 3 269.058 1.358 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2cccs2)S1 ZINC000000089946 278086570 /nfs/dbraw/zinc/08/65/70/278086570.db2.gz BIPYEWPIKKNUMI-LLVKDONJSA-N -1 3 283.378 1.923 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)[C@H](c1cccc(F)c1F)CC(=O)N2 ZINC000017027928 282007443 /nfs/dbraw/zinc/00/74/43/282007443.db2.gz QXJWDVSLTQBZPX-QMMMGPOBSA-N -1 3 291.257 1.831 50 0 CDAAHM CN1CCC(NC(=O)OC(C)(C)C)(C(=O)[O-])CC1 ZINC000069549986 289885927 /nfs/dbraw/zinc/88/59/27/289885927.db2.gz SGVKEDFEEICZHK-UHFFFAOYSA-N -1 3 258.318 1.060 50 0 biogenic CDAAHM C[C@@]1(C(=O)[N-]C2=NCCS2)CC1(Cl)Cl ZINC000005534763 297867102 /nfs/dbraw/zinc/86/71/02/297867102.db2.gz UZKSHOJTJYDUDY-ZETCQYMHSA-N -1 3 253.154 1.789 50 0 CDAAHM CCOCc1nnc([N-]Cc2scnc2C)o1 ZINC000096495404 529080121 /nfs/dbraw/zinc/08/01/21/529080121.db2.gz LXHNNUFIWWHTFU-UHFFFAOYSA-N -1 3 254.315 1.983 50 0 CDAAHM O=S(=O)([N-]C[C@@H](O)C1CC1)c1cc(F)c(F)c(F)c1 ZINC000096483666 230380851 /nfs/dbraw/zinc/38/08/51/230380851.db2.gz DOPOZXIXQANEIL-SNVBAGLBSA-N -1 3 295.282 1.153 50 0 CDAAHM O=C(NCc1cncn1C1CC1)c1ccc2n[n-]nc2c1 ZINC000219844545 230396926 /nfs/dbraw/zinc/39/69/26/230396926.db2.gz DBUVWLAAFWSESF-UHFFFAOYSA-N -1 3 282.307 1.419 50 0 CDAAHM COC(=O)c1c(C)nc(=O)[n-]c1S[C@H]1CCCCC1=O ZINC000095958183 185043191 /nfs/dbraw/zinc/04/31/91/185043191.db2.gz ANGDVFYXRODUQL-VIFPVBQESA-N -1 3 296.348 1.469 50 0 CDAAHM CN1C[C@@H]([N-]S(=O)(=O)c2ccco2)Cc2ccccc21 ZINC000585135035 342215911 /nfs/dbraw/zinc/21/59/11/342215911.db2.gz UUYNGVXSCRXRFC-LBPRGKRZSA-N -1 3 292.360 1.619 50 0 CDAAHM O=S(=O)([N-]c1cccc2n[nH]nc21)N1CCCCC1 ZINC000585118902 362037488 /nfs/dbraw/zinc/03/74/88/362037488.db2.gz HNTHCHIRPDWQNJ-UHFFFAOYSA-N -1 3 281.341 1.101 50 0 CDAAHM COc1c[n-]c(C(=O)Nc2nnc(C3CC3)s2)cc1=O ZINC000061719720 362090418 /nfs/dbraw/zinc/09/04/18/362090418.db2.gz CMWFMVJMCXEYSK-UHFFFAOYSA-N -1 3 292.320 1.365 50 0 CDAAHM O=C([O-])[C@H]1[C@@H]2CN(Cc3ccc4cc[nH]c4n3)C[C@@H]21 ZINC000584898918 349360904 /nfs/dbraw/zinc/36/09/04/349360904.db2.gz MLUDYLXWVWMWPY-GDNZZTSVSA-N -1 3 257.293 1.325 50 0 CDAAHM Cc1cc([N-]C(=O)[C@H](C)N(C)Cc2ccon2)on1 ZINC000265752391 363393917 /nfs/dbraw/zinc/39/39/17/363393917.db2.gz FQMMAQHCJKZSII-VIFPVBQESA-N -1 3 264.285 1.430 50 0 CDAAHM COC(=O)Cc1c(C)c2ccc([O-])c(C)c2oc1=O ZINC000000308145 355903689 /nfs/dbraw/zinc/90/36/89/355903689.db2.gz VHNZFXKDCIJJSH-UHFFFAOYSA-N -1 3 262.261 1.831 50 0 biogenic CDAAHM CCCn1nnnc1[N-]C(=O)COc1ccc(C)cc1 ZINC000000569523 355916954 /nfs/dbraw/zinc/91/69/54/355916954.db2.gz XBXMPGPDLABBFU-UHFFFAOYSA-N -1 3 275.312 1.409 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2ccccn2)S1 ZINC000000089920 355885443 /nfs/dbraw/zinc/88/54/43/355885443.db2.gz JALMEGPCCCJTTG-GFCCVEGCSA-N -1 3 278.337 1.257 50 0 CDAAHM O=S(=O)([N-]C[C@H]1CCCO1)c1ccc(Cl)nc1 ZINC000004186081 356020633 /nfs/dbraw/zinc/02/06/33/356020633.db2.gz OZLUREPPUJUJHZ-MRVPVSSYSA-N -1 3 276.745 1.192 50 0 CDAAHM O=S(=O)([N-]Cc1cccnc1)c1ccc(F)cc1F ZINC000013947781 356367123 /nfs/dbraw/zinc/36/71/23/356367123.db2.gz MCJXHLHBESHYDC-UHFFFAOYSA-N -1 3 284.287 1.838 50 0 CDAAHM Cc1[nH]c(=S)[n-]c(=O)c1CC(=O)OCC(C)C ZINC000013464829 356346571 /nfs/dbraw/zinc/34/65/71/356346571.db2.gz LDRMTBLLRYAQNA-UHFFFAOYSA-N -1 3 256.327 1.483 50 0 CDAAHM CCO[N-]C(=O)CC[C@H]1Cc2ccccc2NC1=O ZINC000032900510 356417245 /nfs/dbraw/zinc/41/72/45/356417245.db2.gz BCDMUYZVOQTXOM-NSHDSACASA-N -1 3 262.309 1.645 50 0 CDAAHM COc1cc(C(=O)[O-])ccc1OCCN1CCCC1 ZINC000011822426 363532311 /nfs/dbraw/zinc/53/23/11/363532311.db2.gz AWIZXNZWBIVRDE-UHFFFAOYSA-N -1 3 265.309 1.868 50 0 CDAAHM O=S(=O)([N-][C@@H]1CCCNC1)c1c(F)cc(F)cc1F ZINC000037908914 357508479 /nfs/dbraw/zinc/50/84/79/357508479.db2.gz JISQAOSCYBREHC-MRVPVSSYSA-N -1 3 294.298 1.134 50 0 CDAAHM O=C(NCc1ccncc1)c1c[n-]c2c(F)cccc2c1=O ZINC000041055749 359663526 /nfs/dbraw/zinc/66/35/26/359663526.db2.gz TYEGMLRMZAZIHC-UHFFFAOYSA-N -1 3 297.289 1.992 50 0 CDAAHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@@H]1Cn1ccnc1 ZINC000177779208 189068841 /nfs/dbraw/zinc/06/88/41/189068841.db2.gz KUZUEQSETIXGNY-GFCCVEGCSA-N -1 3 296.334 1.459 50 0 CDAAHM C[C@@H](CN(C)c1nc(C(F)(F)F)cs1)c1nnn[n-]1 ZINC000129830268 369633987 /nfs/dbraw/zinc/63/39/87/369633987.db2.gz USJDAMMEQNSNQP-YFKPBYRVSA-N -1 3 292.290 1.915 50 0 CDAAHM C[C@@H](CN(C)c1nc(C(F)(F)F)cs1)c1nn[n-]n1 ZINC000129830268 369633988 /nfs/dbraw/zinc/63/39/88/369633988.db2.gz USJDAMMEQNSNQP-YFKPBYRVSA-N -1 3 292.290 1.915 50 0 CDAAHM CC[C@@H](Sc1nc2nncc-2c(O)[n-]1)C(=O)OC ZINC000004249725 373468559 /nfs/dbraw/zinc/46/85/59/373468559.db2.gz QZNRBQCJJZPGBW-ZCFIWIBFSA-N -1 3 268.298 1.102 50 0 CDAAHM CC[C@@H](Sc1nc2[nH]ncc2c(=O)[n-]1)C(=O)OC ZINC000004249725 373468561 /nfs/dbraw/zinc/46/85/61/373468561.db2.gz QZNRBQCJJZPGBW-ZCFIWIBFSA-N -1 3 268.298 1.102 50 0 CDAAHM O=C1[N-]C(=O)C(=CNC[C@@H]2CCCO2)c2ccccc21 ZINC000102863359 373763359 /nfs/dbraw/zinc/76/33/59/373763359.db2.gz GCQIYNXLNFCLGU-YWEFTTLKSA-N -1 3 272.304 1.066 50 0 CDAAHM COc1cccc(CN(C)CCC(=O)[O-])c1OC ZINC000003426602 375691364 /nfs/dbraw/zinc/69/13/64/375691364.db2.gz XYPFUUNTPRSXHM-UHFFFAOYSA-N -1 3 253.298 1.610 50 0 CDAAHM Cc1nc(NC(=O)Cc2c(C)nc(C)[n-]c2=O)sc1C ZINC000031227908 375762964 /nfs/dbraw/zinc/76/29/64/375762964.db2.gz VSASFGUSZJGOPA-UHFFFAOYSA-N -1 3 292.364 1.641 50 0 CDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCC1CCC1 ZINC000031442161 375795078 /nfs/dbraw/zinc/79/50/78/375795078.db2.gz VXDJQYJLNNLPEI-UHFFFAOYSA-N -1 3 287.319 1.018 50 0 CDAAHM O=C(c1ccc(-c2nnn[n-]2)cc1)N1CCCCCC1 ZINC000012756841 378807279 /nfs/dbraw/zinc/80/72/79/378807279.db2.gz PJVXJABJEOPVBZ-UHFFFAOYSA-N -1 3 271.324 1.883 50 0 CDAAHM O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCCCCC1 ZINC000012756841 378807286 /nfs/dbraw/zinc/80/72/86/378807286.db2.gz PJVXJABJEOPVBZ-UHFFFAOYSA-N -1 3 271.324 1.883 50 0 CDAAHM CC(C)COC[C@@H]1C[C@@]2(C[C@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000239274720 391680646 /nfs/dbraw/zinc/68/06/46/391680646.db2.gz APRSGORHRBTTNJ-ZIBATOQPSA-N -1 3 282.336 1.529 50 0 CDAAHM CC(C)COC[C@@H]1C[C@@]2(C[C@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000239274720 391680649 /nfs/dbraw/zinc/68/06/49/391680649.db2.gz APRSGORHRBTTNJ-ZIBATOQPSA-N -1 3 282.336 1.529 50 0 CDAAHM CN1CCCN(C(=O)CC2(CC(=O)[O-])CCCC2)CC1 ZINC000003354548 391909158 /nfs/dbraw/zinc/90/91/58/391909158.db2.gz WLFGYBQBHHDRGF-UHFFFAOYSA-N -1 3 282.384 1.576 50 0 CDAAHM CCOC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C)c1 ZINC000008390006 170334499 /nfs/dbraw/zinc/33/44/99/170334499.db2.gz PTGRKOAYKOBCRM-UHFFFAOYSA-N -1 3 277.729 1.425 50 0 CDAAHM Cc1ccc(C)c(NC(=O)Nc2c[nH]c(=O)[n-]c2=O)c1 ZINC000020945639 171282032 /nfs/dbraw/zinc/28/20/32/171282032.db2.gz SAUZRHRMHCWRNA-UHFFFAOYSA-N -1 3 274.280 1.324 50 0 CDAAHM Cn1cnc(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)c1 ZINC000021927678 171337774 /nfs/dbraw/zinc/33/77/74/171337774.db2.gz MTEOOBDKPAQGEM-CYBMUJFWSA-N -1 3 291.376 1.776 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1ccsc1 ZINC000038586530 174148753 /nfs/dbraw/zinc/14/87/53/174148753.db2.gz AEMAEGZYDDOTNE-UHFFFAOYSA-N -1 3 272.351 1.831 50 0 CDAAHM CC(C)(C)NN/C=C1/C(=O)[N-]C(=O)c2ccccc21 ZINC000021759342 277173368 /nfs/dbraw/zinc/17/33/68/277173368.db2.gz WICCWKQJOMZADC-DHZHZOJOSA-N -1 3 259.309 1.190 50 0 CDAAHM COc1cc2c(cc1OC)[C@H](c1c(C)[n-][nH]c1=O)NCC2 ZINC000006623981 295043062 /nfs/dbraw/zinc/04/30/62/295043062.db2.gz FTKOTUSMYJQJPN-CQSZACIVSA-N -1 3 289.335 1.676 50 0 biogenic CDAAHM COc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)c([O-])c1 ZINC000019837413 295091598 /nfs/dbraw/zinc/09/15/98/295091598.db2.gz HHHYJZAYYBTZJG-AOOOYVTPSA-N -1 3 265.309 1.650 50 0 CDAAHM Cn1cccc1[C@@H]1COCCN1C(=O)c1ccccc1[O-] ZINC000097095796 323207392 /nfs/dbraw/zinc/20/73/92/323207392.db2.gz KMHPEIGIAKQBOH-AWEZNQCLSA-N -1 3 286.331 1.944 50 0 CDAAHM Cn1c(=O)[n-]nc1SC[C@H]1OCCc2ccccc21 ZINC000098010223 534668382 /nfs/dbraw/zinc/66/83/82/534668382.db2.gz CADNDIWUAAHYKK-LLVKDONJSA-N -1 3 277.349 1.515 50 0 CDAAHM N#Cc1cnc(N2CCC[C@@H](c3nnn[n-]3)C2)c(Cl)c1 ZINC000097094875 567904093 /nfs/dbraw/zinc/90/40/93/567904093.db2.gz DEXDCKVUPKVCMP-SECBINFHSA-N -1 3 289.730 1.504 50 0 CDAAHM N#Cc1cnc(N2CCC[C@@H](c3nn[n-]n3)C2)c(Cl)c1 ZINC000097094875 567904095 /nfs/dbraw/zinc/90/40/95/567904095.db2.gz DEXDCKVUPKVCMP-SECBINFHSA-N -1 3 289.730 1.504 50 0 CDAAHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000075553461 567904181 /nfs/dbraw/zinc/90/41/81/567904181.db2.gz NRPXQLWZTGIWIM-NSHDSACASA-N -1 3 296.334 1.701 50 0 CDAAHM CCCCCOCC(=O)NCc1cc(=O)[n-]c(=S)[nH]1 ZINC000585126623 1164214288 /nfs/dbraw/zinc/21/42/88/1164214288.db2.gz DMVRGEYFJBYECV-UHFFFAOYSA-N -1 3 285.369 1.294 50 0 CDAAHM Cc1nnc(CN2CCC[C@H](c3cc(=O)[n-]cn3)C2)s1 ZINC000299787735 811094564 /nfs/dbraw/zinc/09/45/64/811094564.db2.gz XMTPUTAJCKCLHT-JTQLQIEISA-N -1 3 291.380 1.722 50 0 CDAAHM O=C(NCc1ccccn1)C(=O)Nc1ccccc1[O-] ZINC000036357482 361795205 /nfs/dbraw/zinc/79/52/05/361795205.db2.gz BJLIUHWJQUMAHP-UHFFFAOYSA-N -1 3 271.276 1.042 50 0 CDAAHM Cn1cnnc1S(=O)(=O)[N-][C@@H]1CCCc2ccccc21 ZINC000585115654 362042763 /nfs/dbraw/zinc/04/27/63/362042763.db2.gz LYKJVSHHPMHRDE-GFCCVEGCSA-N -1 3 292.364 1.171 50 0 CDAAHM Cc1nn(C)c(C)c1CN(C)Cc1cc(=O)[n-]c(C)n1 ZINC000041648491 348747089 /nfs/dbraw/zinc/74/70/89/348747089.db2.gz XVHRBUVGGLPYFW-UHFFFAOYSA-N -1 3 275.356 1.061 50 0 CDAAHM CCN1C[C@@H](C)[C@@H]([N-]S(=O)(=O)c2ccccc2F)C1 ZINC000257365994 350964542 /nfs/dbraw/zinc/96/45/42/350964542.db2.gz FKMHBESVYOFGRT-PWSUYJOCSA-N -1 3 286.372 1.444 50 0 CDAAHM C[C@@H](CC(=O)[O-])CC(=O)NCCN1CCCCC1 ZINC000002872745 295831269 /nfs/dbraw/zinc/83/12/69/295831269.db2.gz GJNRVMFUDVEJKN-LLVKDONJSA-N -1 3 256.346 1.089 50 0 CDAAHM COc1cccc(C(=O)NC(=O)c2ccccc2[O-])c1 ZINC000000155898 355891936 /nfs/dbraw/zinc/89/19/36/355891936.db2.gz KFKCHAZDYMJZOR-UHFFFAOYSA-N -1 3 271.272 1.971 50 0 CDAAHM COc1ccc(CNS(=O)(=O)c2ccc([O-])cc2)cc1 ZINC000019733508 356497896 /nfs/dbraw/zinc/49/78/96/356497896.db2.gz MMJVWXYIQUAABG-UHFFFAOYSA-N -1 3 293.344 1.879 50 0 CDAAHM COc1cc(Cl)cc(C=C2C(=O)N=C(N)N2C)c1[O-] ZINC000019842969 356510013 /nfs/dbraw/zinc/51/00/13/356510013.db2.gz ZJUCARPIJZDISM-YWEYNIOJSA-N -1 3 281.699 1.182 50 0 CDAAHM O=C1OCC[C@@H]1Sc1nc2ccccc2c(=O)[n-]1 ZINC000003984604 356815475 /nfs/dbraw/zinc/81/54/75/356815475.db2.gz DICBSOIWEMJUEY-VIFPVBQESA-N -1 3 262.290 1.331 50 0 biogenic CDAAHM CCCCN1CCN(Cc2ncccc2C(=O)[O-])CC1 ZINC000065395913 357536800 /nfs/dbraw/zinc/53/68/00/357536800.db2.gz CIUUZHLWXYSXPU-UHFFFAOYSA-N -1 3 277.368 1.698 50 0 CDAAHM O=S(=O)([N-]Cc1nnc(C2CC2)[nH]1)c1cccs1 ZINC000065405468 357537580 /nfs/dbraw/zinc/53/75/80/357537580.db2.gz QDSFMWGCPXGRTC-UHFFFAOYSA-N -1 3 284.366 1.222 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)CN(CCc1ccccc1)C2 ZINC000097729521 358794773 /nfs/dbraw/zinc/79/47/73/358794773.db2.gz WQXBWZFZJLWRES-UHFFFAOYSA-N -1 3 255.321 1.637 50 0 CDAAHM CC(C)[C@H]1CN(C)CCN1Cc1cnn(CCC(=O)[O-])c1 ZINC000215385749 358887449 /nfs/dbraw/zinc/88/74/49/358887449.db2.gz PETUFUPQLQMDBU-CQSZACIVSA-N -1 3 294.399 1.130 50 0 CDAAHM O=C(NCCCNc1cccnc1)c1ccc2n[n-]nc2c1 ZINC000221179500 359214001 /nfs/dbraw/zinc/21/40/01/359214001.db2.gz LQYNUSARMKPJAU-UHFFFAOYSA-N -1 3 296.334 1.585 50 0 CDAAHM Cc1ccccc1CN1CCN(CCC(=O)[O-])CC1 ZINC000035126446 361279565 /nfs/dbraw/zinc/27/95/65/361279565.db2.gz RIJCPBLFKOEERK-UHFFFAOYSA-N -1 3 262.353 1.587 50 0 CDAAHM Cn1cc(C[N-]S(=O)(=O)c2cc(F)ccc2F)cn1 ZINC000013331410 364835517 /nfs/dbraw/zinc/83/55/17/364835517.db2.gz BEWGLPNVFWKZCE-UHFFFAOYSA-N -1 3 287.291 1.177 50 0 CDAAHM CCC(O)(CC)C[N-]S(=O)(=O)c1c[nH]c(C(C)C)n1 ZINC000089943056 366976394 /nfs/dbraw/zinc/97/63/94/366976394.db2.gz BWTVDYROKLWSFY-UHFFFAOYSA-N -1 3 289.401 1.363 50 0 CDAAHM CCCCO[C@H](C)C(=O)N1CCC[C@H](c2nc(=O)[n-][nH]2)C1 ZINC000253404692 373693894 /nfs/dbraw/zinc/69/38/94/373693894.db2.gz PLDKKOLCZTXTGY-MNOVXSKESA-N -1 3 296.371 1.009 50 0 CDAAHM COc1ccc(C(=O)N[C@H](C)Cn2cccn2)c([O-])c1 ZINC000031389116 375788179 /nfs/dbraw/zinc/78/81/79/375788179.db2.gz DYDDSHZZZDBFOB-SNVBAGLBSA-N -1 3 275.308 1.416 50 0 CDAAHM O=C(c1cccnc1)N1NC(C2CC2)=C[C@]1([O-])C(F)(F)F ZINC000004178998 296264872 /nfs/dbraw/zinc/26/48/72/296264872.db2.gz QOKMFADAFNKJQC-LBPRGKRZSA-N -1 3 299.252 1.944 50 0 CDAAHM CCc1ccc(C(=O)NCC(=O)N2CCCC2)c([O-])c1 ZINC000188871172 391056258 /nfs/dbraw/zinc/05/62/58/391056258.db2.gz HHUQKWKYQFDFQA-UHFFFAOYSA-N -1 3 276.336 1.307 50 0 CDAAHM O=S(=O)([N-]CC1(O)CCCC1)c1cccs1 ZINC000036110506 392051374 /nfs/dbraw/zinc/05/13/74/392051374.db2.gz LDGYRMUDSRPJAN-UHFFFAOYSA-N -1 3 261.368 1.332 50 0 CDAAHM CCn1nc(C(=O)[N-]c2nnc(-c3ccno3)o2)cc1C ZINC000013703421 392226603 /nfs/dbraw/zinc/22/66/03/392226603.db2.gz VGNFOSPADCRVHU-UHFFFAOYSA-N -1 3 288.267 1.502 50 0 CDAAHM CCOc1ncccc1[C@H](C(=O)[O-])N1CCC(OC)CC1 ZINC000095357538 286588610 /nfs/dbraw/zinc/58/86/10/286588610.db2.gz NUKYRPCAEGZLAZ-CYBMUJFWSA-N -1 3 294.351 1.717 50 0 CDAAHM COc1cc(NC(=O)c2nc[n-]n2)c(OC)cc1Cl ZINC000005729752 170134138 /nfs/dbraw/zinc/13/41/38/170134138.db2.gz GRJKDPNJFNGLRL-UHFFFAOYSA-N -1 3 282.687 1.728 50 0 CDAAHM CC[C@@H](C)NC(=O)CSc1n[n-]c([C@@H]2CCCO2)n1 ZINC000022543779 171390680 /nfs/dbraw/zinc/39/06/80/171390680.db2.gz PXEBYKCEOFTKNW-BDAKNGLRSA-N -1 3 284.385 1.663 50 0 CDAAHM O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1c[n-]nn1 ZINC000072137206 176322656 /nfs/dbraw/zinc/32/26/56/176322656.db2.gz HZDOANJSTZZIOG-ZDUSSCGKSA-N -1 3 282.307 1.173 50 0 CDAAHM O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1cnn[n-]1 ZINC000072137206 176322658 /nfs/dbraw/zinc/32/26/58/176322658.db2.gz HZDOANJSTZZIOG-ZDUSSCGKSA-N -1 3 282.307 1.173 50 0 CDAAHM O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1cn[n-]n1 ZINC000072137206 176322659 /nfs/dbraw/zinc/32/26/59/176322659.db2.gz HZDOANJSTZZIOG-ZDUSSCGKSA-N -1 3 282.307 1.173 50 0 CDAAHM O=C(NCc1coc(-c2ccccc2)n1)c1c[n-]nn1 ZINC000072153268 176328085 /nfs/dbraw/zinc/32/80/85/176328085.db2.gz QYZCIHAGSZUOBT-UHFFFAOYSA-N -1 3 269.264 1.390 50 0 CDAAHM O=C(NCc1coc(-c2ccccc2)n1)c1cnn[n-]1 ZINC000072153268 176328086 /nfs/dbraw/zinc/32/80/86/176328086.db2.gz QYZCIHAGSZUOBT-UHFFFAOYSA-N -1 3 269.264 1.390 50 0 CDAAHM O=C(NCc1coc(-c2ccccc2)n1)c1cn[n-]n1 ZINC000072153268 176328088 /nfs/dbraw/zinc/32/80/88/176328088.db2.gz QYZCIHAGSZUOBT-UHFFFAOYSA-N -1 3 269.264 1.390 50 0 CDAAHM CCCN(C)Cc1cc2n(n1)CCCN(CCC(=O)[O-])C2 ZINC000072156179 176328915 /nfs/dbraw/zinc/32/89/15/176328915.db2.gz KTYGTYGZJXFUSD-UHFFFAOYSA-N -1 3 294.399 1.405 50 0 CDAAHM O=S(=O)(C[C@@H]1CCCCO1)[N-]c1ccccc1 ZINC000076935456 177133434 /nfs/dbraw/zinc/13/34/34/177133434.db2.gz DRRUHETZXOEGTC-LBPRGKRZSA-N -1 3 255.339 1.997 50 0 CDAAHM COc1cc(C(=O)CN)c(Br)cc1[O-] ZINC000037245909 260158737 /nfs/dbraw/zinc/15/87/37/260158737.db2.gz WIQYQVFLCJJVOD-UHFFFAOYSA-N -1 3 260.087 1.305 50 0 CDAAHM Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)no1 ZINC000009206267 280368720 /nfs/dbraw/zinc/36/87/20/280368720.db2.gz NXHGEXRKHCNAMI-UHFFFAOYSA-N -1 3 271.232 1.119 50 0 CDAAHM Cc1cc([O-])ccc1C(=O)N1CCC2(CCC(=O)N2)CC1 ZINC000216245549 301371498 /nfs/dbraw/zinc/37/14/98/301371498.db2.gz JRPUSSIBSWXFRS-UHFFFAOYSA-N -1 3 288.347 1.585 50 0 CDAAHM Cn1cncc1CN1CCC[C@H](CCC(=O)[O-])C1 ZINC000090169582 303027079 /nfs/dbraw/zinc/02/70/79/303027079.db2.gz KRSYVEGRHGAZAA-LLVKDONJSA-N -1 3 251.330 1.497 50 0 CDAAHM CC1(C)CNCCN1C(=O)c1cccc(C(=O)[O-])c1 ZINC000585090289 482824130 /nfs/dbraw/zinc/82/41/30/482824130.db2.gz GJSUHISBIGJVPM-UHFFFAOYSA-N -1 3 262.309 1.209 50 0 CDAAHM Cc1ncc(CO)c(CN(C)CCCn2cccn2)c1[O-] ZINC000670452960 483022572 /nfs/dbraw/zinc/02/25/72/483022572.db2.gz CNKWXNZYDXBGSU-UHFFFAOYSA-N -1 3 290.367 1.307 50 0 CDAAHM Cc1cc(=O)[n-]c([C@@H](C)N(C)C[C@@H](O)C(F)(F)F)n1 ZINC000240626664 361748126 /nfs/dbraw/zinc/74/81/26/361748126.db2.gz HILKBXIMPCRWJM-HTQZYQBOSA-N -1 3 279.262 1.407 50 0 CDAAHM CN1CCC(OCCCNc2nccnc2C(=O)[O-])CC1 ZINC000584893769 349353563 /nfs/dbraw/zinc/35/35/63/349353563.db2.gz NKTDWVLVEFGVRX-UHFFFAOYSA-N -1 3 294.355 1.088 50 0 CDAAHM CCC[C@H](C)c1cn(CCc2cc(=O)[n-]c(C)n2)nn1 ZINC000091537064 180182338 /nfs/dbraw/zinc/18/23/38/180182338.db2.gz BQYMJILSKWHSCJ-JTQLQIEISA-N -1 3 275.356 1.816 50 0 CDAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCCC2)cc1 ZINC000000571937 355918148 /nfs/dbraw/zinc/91/81/48/355918148.db2.gz NVEWKQMAXLSSMZ-UHFFFAOYSA-N -1 3 268.338 1.294 50 0 CDAAHM CCN1CCN(c2nc(C)c(CCC(C)C)c(=O)[n-]2)CC1 ZINC000009095240 356194187 /nfs/dbraw/zinc/19/41/87/356194187.db2.gz ACHOSXWMGHKUFZ-UHFFFAOYSA-N -1 3 292.427 1.809 50 0 CDAAHM NCc1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000021965939 356594256 /nfs/dbraw/zinc/59/42/56/356594256.db2.gz YFWCAGTZNQFYEG-UHFFFAOYSA-N -1 3 262.334 1.946 50 0 CDAAHM CC(=O)N[C@@H](CC(=O)Nc1ncccc1[O-])c1ccccc1 ZINC000029704961 356741244 /nfs/dbraw/zinc/74/12/44/356741244.db2.gz NNIIGVAYCFOENJ-ZDUSSCGKSA-N -1 3 299.330 1.993 50 0 CDAAHM CC(C)OCC[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000071770988 357780433 /nfs/dbraw/zinc/78/04/33/357780433.db2.gz AONJSROMRIGMBY-CQSZACIVSA-N -1 3 262.309 1.536 50 0 CDAAHM Cc1ccc(CCNC(=O)c2cnc(C)[n-]c2=O)s1 ZINC000215653710 358897922 /nfs/dbraw/zinc/89/79/22/358897922.db2.gz BVHMDCVHYRSPHJ-UHFFFAOYSA-N -1 3 277.349 1.421 50 0 CDAAHM CSc1ncccc1C(=O)NCc1cc(=O)[n-]c(C)n1 ZINC000219435140 359097323 /nfs/dbraw/zinc/09/73/23/359097323.db2.gz HTJPQGZPVYYBRQ-UHFFFAOYSA-N -1 3 290.348 1.538 50 0 CDAAHM Cc1nc(C2CCN(C(=O)c3ccncc3)CC2)cc(=O)[n-]1 ZINC000223545149 359433104 /nfs/dbraw/zinc/43/31/04/359433104.db2.gz NOJBSGUBBUVJHR-UHFFFAOYSA-N -1 3 298.346 1.905 50 0 CDAAHM CCOC(=O)C(Sc1nn(C)c(=S)s1)=C(C)[O-] ZINC000000530855 366536088 /nfs/dbraw/zinc/53/60/88/366536088.db2.gz GQSNIXNCAIINJT-LURJTMIESA-N -1 3 292.407 1.824 50 0 CDAAHM C[C@@H](NC(=O)CSc1cnnc(=O)[n-]1)c1ccccc1 ZINC000011990618 360485159 /nfs/dbraw/zinc/48/51/59/360485159.db2.gz MADORNOBZNPPRK-SECBINFHSA-N -1 3 290.348 1.547 50 0 CDAAHM CC1=C([O-])N(C)S(=O)(=O)N1Cc1ccccc1Cl ZINC000253400416 373688322 /nfs/dbraw/zinc/68/83/22/373688322.db2.gz GWCZCFGXTMQIIY-MRVPVSSYSA-N -1 3 288.756 1.247 50 0 CDAAHM O=S(=O)(NCc1ccccc1)Oc1ccccc1[O-] ZINC000003104217 375541195 /nfs/dbraw/zinc/54/11/95/375541195.db2.gz HNRNPKYVAOXNNW-UHFFFAOYSA-N -1 3 279.317 1.806 50 0 CDAAHM CCOC(=O)Cc1nnc([N-]C(=O)c2ccco2)s1 ZINC000001277888 375544441 /nfs/dbraw/zinc/54/44/41/375544441.db2.gz PHZZBDYZKBYAGO-UHFFFAOYSA-N -1 3 281.293 1.489 50 0 CDAAHM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)C1 ZINC000257173551 190005960 /nfs/dbraw/zinc/00/59/60/190005960.db2.gz QMASAHHAYMQUTN-UHFFFAOYSA-N -1 3 261.277 1.717 50 0 CDAAHM Cc1cccc(NC(=O)Cc2c(C)nc(C)[n-]c2=O)n1 ZINC000031215676 375760691 /nfs/dbraw/zinc/76/06/91/375760691.db2.gz QWZVJSFJZODYRL-UHFFFAOYSA-N -1 3 272.308 1.271 50 0 CDAAHM Cc1nnc(=O)[n-]c1SCC(=O)N(C)c1ccccc1 ZINC000031773542 375827371 /nfs/dbraw/zinc/82/73/71/375827371.db2.gz GKAAODFGQGHTTA-UHFFFAOYSA-N -1 3 290.348 1.228 50 0 CDAAHM O=C(c1c[n-]c2cc(Cl)ccc2c1=O)N1CCOCC1 ZINC000031817130 375836061 /nfs/dbraw/zinc/83/60/61/375836061.db2.gz TWVITRQOCPGEMK-UHFFFAOYSA-N -1 3 292.722 1.654 50 0 CDAAHM CC[C@H](C)[C@H]([N-]S(C)(=O)=O)C(=O)Nc1ccsc1 ZINC000096425203 390517425 /nfs/dbraw/zinc/51/74/25/390517425.db2.gz VNBTYAUGEUSONJ-WPRPVWTQSA-N -1 3 290.410 1.651 50 0 CDAAHM Cc1ccc([O-])c(CN2CCCC[C@@H]2C2OCCO2)n1 ZINC000092936875 390509946 /nfs/dbraw/zinc/50/99/46/390509946.db2.gz VNTBVMBUXPGEGM-CYBMUJFWSA-N -1 3 278.352 1.823 50 0 CDAAHM COc1nnc(NC(=O)[C@@H]2C[C@@H]2c2sccc2C)[n-]1 ZINC000097048528 390659790 /nfs/dbraw/zinc/65/97/90/390659790.db2.gz HRXOLIVTPGUQKF-JGVFFNPUSA-N -1 3 278.337 1.925 50 0 CDAAHM COc1nc(NC(=O)[C@@H]2C[C@@H]2c2sccc2C)n[n-]1 ZINC000097048528 390659792 /nfs/dbraw/zinc/65/97/92/390659792.db2.gz HRXOLIVTPGUQKF-JGVFFNPUSA-N -1 3 278.337 1.925 50 0 CDAAHM COc1n[n-]c(NC(=O)[C@@H]2C[C@@H]2c2sccc2C)n1 ZINC000097048528 390659793 /nfs/dbraw/zinc/65/97/93/390659793.db2.gz HRXOLIVTPGUQKF-JGVFFNPUSA-N -1 3 278.337 1.925 50 0 CDAAHM N[C@H](CSC(=O)OCc1ccccc1)C(=O)[O-] ZINC000002022617 391153076 /nfs/dbraw/zinc/15/30/76/391153076.db2.gz IAZGSEXFFGHKDF-SECBINFHSA-N -1 3 255.295 1.468 50 0 CDAAHM O=C1c2ccccc2C(=O)N1Cc1cn2cccc([O-])c2n1 ZINC000082238031 391482267 /nfs/dbraw/zinc/48/22/67/391482267.db2.gz MPWONOAAVMAMNF-UHFFFAOYSA-N -1 3 293.282 1.836 50 0 CDAAHM COc1ccc(Nc2cnnc(=O)[n-]2)cc1Cl ZINC000005183625 170074481 /nfs/dbraw/zinc/07/44/81/170074481.db2.gz OTLUAUFHZBINCV-UHFFFAOYSA-N -1 3 252.661 1.571 50 0 CDAAHM CN(C)S(=O)(=O)[N-]c1cccc2cccnc21 ZINC000008714284 170348497 /nfs/dbraw/zinc/34/84/97/170348497.db2.gz BOVJBLBJAJZQKZ-UHFFFAOYSA-N -1 3 251.311 1.453 50 0 CDAAHM CS(=O)(=O)c1cccc(C(=O)Nc2ncccc2[O-])c1 ZINC000022262715 171383094 /nfs/dbraw/zinc/38/30/94/171383094.db2.gz RJAWSLLZBQMQJG-UHFFFAOYSA-N -1 3 292.316 1.443 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)CC2 ZINC000033550100 282007298 /nfs/dbraw/zinc/00/72/98/282007298.db2.gz IGVWHXWXRQGWDW-UHFFFAOYSA-N -1 3 255.321 1.637 50 0 CDAAHM Cc1nc(NC(=O)c2cc(=O)[n-]cn2)sc1C ZINC000244975096 293336296 /nfs/dbraw/zinc/33/62/96/293336296.db2.gz IBJBHMPSVJHAPN-UHFFFAOYSA-N -1 3 250.283 1.508 50 0 CDAAHM Cc1[nH]c(=O)[n-]c(=O)c1-c1cccc2cccnc21 ZINC000065457903 300889712 /nfs/dbraw/zinc/88/97/12/300889712.db2.gz FTQSJGDQXRMMCO-UHFFFAOYSA-N -1 3 253.261 1.587 50 0 CDAAHM Cc1nc(CC(C)C)c([O-])c2c1S(=O)(=O)CC2=O ZINC000000518874 302584738 /nfs/dbraw/zinc/58/47/38/302584738.db2.gz IVURNCQWOKODHD-UHFFFAOYSA-N -1 3 269.322 1.264 50 0 biogenic CDAAHM C[C@]1(C(=O)[O-])CCCN(Cc2cnn3cccnc23)C1 ZINC000534671578 328347680 /nfs/dbraw/zinc/34/76/80/328347680.db2.gz GZSWUNGUFYCIOM-AWEZNQCLSA-N -1 3 274.324 1.416 50 0 CDAAHM CCOC(=O)c1cc(NC(=O)[C@H](C)C2CC2)n[n-]1 ZINC000097237353 323207932 /nfs/dbraw/zinc/20/79/32/323207932.db2.gz RDOVPIBBPMGITM-SSDOTTSWSA-N -1 3 251.286 1.571 50 0 CDAAHM CCOC(=O)c1cc(NC(=O)[C@H](C)C2CC2)[n-]n1 ZINC000097237353 323207934 /nfs/dbraw/zinc/20/79/34/323207934.db2.gz RDOVPIBBPMGITM-SSDOTTSWSA-N -1 3 251.286 1.571 50 0 CDAAHM CCCCS(=O)(=O)N1CCC[C@@H](c2cc(=O)[n-]cn2)C1 ZINC000670470028 483066855 /nfs/dbraw/zinc/06/68/55/483066855.db2.gz CQAJIKVMBXMTGW-LLVKDONJSA-N -1 3 299.396 1.492 50 0 CDAAHM CC(C)N(C)S(=O)(=O)Nc1c([O-])cccc1F ZINC000096447409 528838649 /nfs/dbraw/zinc/83/86/49/528838649.db2.gz FRNCMCVCQTWZOO-UHFFFAOYSA-N -1 3 262.306 1.528 50 0 CDAAHM O=C([O-])[C@H]1CCN(Cc2cnc(N3CCCC3)s2)C1 ZINC001704353204 1177699029 /nfs/dbraw/zinc/69/90/29/1177699029.db2.gz SSLVFPLBXBAUAN-JTQLQIEISA-N -1 3 281.381 1.650 50 0 CDAAHM CC[C@H]1C=CCN1C(=O)c1ccccc1-c1nnn[n-]1 ZINC001506397431 975147664 /nfs/dbraw/zinc/14/76/64/975147664.db2.gz VCHNUVXCBJBPAJ-JTQLQIEISA-N -1 3 269.308 1.657 50 0 CDAAHM CC[C@H]1C=CCN1C(=O)c1ccccc1-c1nn[n-]n1 ZINC001506397431 975147666 /nfs/dbraw/zinc/14/76/66/975147666.db2.gz VCHNUVXCBJBPAJ-JTQLQIEISA-N -1 3 269.308 1.657 50 0 CDAAHM C[C@H]1CCCN(C(=O)c2cnc3c(cnn3C)c2[O-])[C@H]1C ZINC000119282843 342151459 /nfs/dbraw/zinc/15/14/59/342151459.db2.gz UBIQMELPDSUYOO-UWVGGRQHSA-N -1 3 288.351 1.935 50 0 CDAAHM COc1cccc([O-])c1C(=O)N1CC(N2CCCCC2)C1 ZINC000244691000 361856776 /nfs/dbraw/zinc/85/67/76/361856776.db2.gz JATUDRWYQXTLGZ-UHFFFAOYSA-N -1 3 290.363 1.711 50 0 CDAAHM CCc1cnc(S(=O)(=O)Cc2cc(C)on2)[n-]1 ZINC000097015366 185152274 /nfs/dbraw/zinc/15/22/74/185152274.db2.gz SXELWVSLIPCZDK-UHFFFAOYSA-N -1 3 255.299 1.242 50 0 CDAAHM CCc1c[n-]c(S(=O)(=O)Cc2cc(C)on2)n1 ZINC000097015366 185152275 /nfs/dbraw/zinc/15/22/75/185152275.db2.gz SXELWVSLIPCZDK-UHFFFAOYSA-N -1 3 255.299 1.242 50 0 CDAAHM CCc1cc(=O)[n-]c(CN(CCO)Cc2ccsc2)n1 ZINC000096467052 529506348 /nfs/dbraw/zinc/50/63/48/529506348.db2.gz QQEUIQXBKZEBHK-UHFFFAOYSA-N -1 3 293.392 1.388 50 0 CDAAHM O=C([O-])c1ccc(N2CC[C@@H](N3CCCCC3)C2)nn1 ZINC000110345466 349089452 /nfs/dbraw/zinc/08/94/52/349089452.db2.gz ZBEKGNXWUJSSRU-LLVKDONJSA-N -1 3 276.340 1.239 50 0 CDAAHM CCc1nnc([N-][C@H](C)c2nncn2CCOC)o1 ZINC000091365210 180142304 /nfs/dbraw/zinc/14/23/04/180142304.db2.gz GRRFLHZEHTUBAI-MRVPVSSYSA-N -1 3 266.305 1.043 50 0 CDAAHM COCc1ncc(CN2C[C@@H](C(=O)[O-])[C@H](C(C)C)C2)cn1 ZINC000091519064 180177397 /nfs/dbraw/zinc/17/73/97/180177397.db2.gz HRKISNKGSFLPBP-QWHCGFSZSA-N -1 3 293.367 1.412 50 0 CDAAHM O=C([O-])[C@@H]1CN(Cc2ccccn2)C[C@H]1c1ccncc1 ZINC000091964576 180293851 /nfs/dbraw/zinc/29/38/51/180293851.db2.gz XAONBYYCUPDSFZ-LSDHHAIUSA-N -1 3 283.331 1.777 50 0 CDAAHM CCNc1ncc(CN2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)cn1 ZINC000092028105 180309317 /nfs/dbraw/zinc/30/93/17/180309317.db2.gz XKCROBOWTMUMHB-QWHCGFSZSA-N -1 3 290.367 1.451 50 0 CDAAHM CN(C)CCN(CC(=O)[O-])C(=O)c1ccc(Cl)cc1 ZINC000195542581 363459131 /nfs/dbraw/zinc/45/91/31/363459131.db2.gz KKGGXXJVWCVWCI-UHFFFAOYSA-N -1 3 284.743 1.428 50 0 CDAAHM CCCNC(=O)C(=C([O-])c1ccccc1)n1ccccc1=O ZINC000004435528 356352164 /nfs/dbraw/zinc/35/21/64/356352164.db2.gz SSCCEMLLAZICBO-OAHLLOKOSA-N -1 3 298.342 1.799 50 0 CDAAHM Cc1c(Cl)ccc(S(=O)(=O)[N-]CCO)c1Cl ZINC000041096049 357022276 /nfs/dbraw/zinc/02/22/76/357022276.db2.gz DSIHSFIQMIIGQA-UHFFFAOYSA-N -1 3 284.164 1.572 50 0 CDAAHM Cc1ccc(Cl)cc1-n1c(=O)[n-]nc1Cn1cccn1 ZINC000065408141 357539310 /nfs/dbraw/zinc/53/93/10/357539310.db2.gz IWDCHXXZXBREIG-UHFFFAOYSA-N -1 3 289.726 1.767 50 0 CDAAHM CCSCCN1CCC[C@@H](c2ccn(CC(=O)[O-])n2)C1 ZINC000426411562 358632295 /nfs/dbraw/zinc/63/22/95/358632295.db2.gz VCPCHOOACHGBJQ-GFCCVEGCSA-N -1 3 297.424 1.900 50 0 CDAAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)c1ccco1 ZINC000024881176 359323667 /nfs/dbraw/zinc/32/36/67/359323667.db2.gz YZXCVIFBRABTFY-UHFFFAOYSA-N -1 3 280.305 1.903 50 0 CDAAHM CC[C@]1(O)CCCN(C(=O)c2ccc(OC)cc2[O-])C1 ZINC000223134522 359403097 /nfs/dbraw/zinc/40/30/97/359403097.db2.gz VYQKGYUCICIOFO-HNNXBMFYSA-N -1 3 279.336 1.778 50 0 CDAAHM COc1cccc(NC(=O)NCCc2c(C)[n-][nH]c2=O)c1 ZINC000101143324 359504953 /nfs/dbraw/zinc/50/49/53/359504953.db2.gz IBFFJCSNXKXLJN-LBPRGKRZSA-N -1 3 290.323 1.329 50 0 CDAAHM C[C@H]1Nc2nc(N)[n-]c(=O)c2N(C(=O)c2ccccc2)[C@@H]1C ZINC000253536330 291195020 /nfs/dbraw/zinc/19/50/20/291195020.db2.gz SRBMRRQGJUYQAT-RKDXNWHRSA-N -1 3 299.334 1.614 50 0 CDAAHM O=C([O-])CCN1CCCC[C@H]1CNC(=O)c1ccccc1 ZINC000238160121 360242761 /nfs/dbraw/zinc/24/27/61/360242761.db2.gz TZMFXVDUJQBEGO-AWEZNQCLSA-N -1 3 290.363 1.746 50 0 CDAAHM CCOC(=O)c1csc([N-]C(=O)c2cc(C)no2)n1 ZINC000012422391 360723427 /nfs/dbraw/zinc/72/34/27/360723427.db2.gz UCXIEXRREDHYMQ-UHFFFAOYSA-N -1 3 281.293 1.869 50 0 CDAAHM Cc1cc(C[C@@H](C)NC(=O)c2c([O-])cccc2F)n[nH]1 ZINC000130247090 360932551 /nfs/dbraw/zinc/93/25/51/360932551.db2.gz NJCYAGPWUJUZTJ-MRVPVSSYSA-N -1 3 277.299 1.924 50 0 CDAAHM CCOCc1nnc([N-]C(=O)c2ccco2)s1 ZINC000002734904 361574266 /nfs/dbraw/zinc/57/42/66/361574266.db2.gz ZKVRULACOMHFJB-UHFFFAOYSA-N -1 3 253.283 1.920 50 0 CDAAHM Cc1csc([N-]C(=O)c2nnn(-c3ccccc3)n2)n1 ZINC000075163343 367949778 /nfs/dbraw/zinc/94/97/78/367949778.db2.gz SUWWGELMMZBAQT-UHFFFAOYSA-N -1 3 286.320 1.680 50 0 CDAAHM CCCCO[C@@H](C)C(=O)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1 ZINC000253404697 373693864 /nfs/dbraw/zinc/69/38/64/373693864.db2.gz PLDKKOLCZTXTGY-WDEREUQCSA-N -1 3 296.371 1.009 50 0 CDAAHM Cc1cc(O)cc(=O)n1CCC(=O)Nc1ccccc1[O-] ZINC000095480153 374969959 /nfs/dbraw/zinc/96/99/59/374969959.db2.gz XLLDEMGWSHOAQE-UHFFFAOYSA-N -1 3 288.303 1.597 50 0 CDAAHM COC(=O)c1ccc(I)c([O-])c1 ZINC000008700304 284559272 /nfs/dbraw/zinc/55/92/72/284559272.db2.gz LXCQVWRESZDFGW-UHFFFAOYSA-N -1 3 278.045 1.783 50 0 CDAAHM Cc1[nH]nc(CN2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c1Cl ZINC000217774991 262344530 /nfs/dbraw/zinc/34/45/30/262344530.db2.gz SSLYPPJSSDUPCS-QMSLJYSESA-N -1 3 255.705 1.134 50 0 CDAAHM Cc1[n-][nH]c(=O)c1CCNC(=O)Cc1ccc(C)cc1 ZINC000101128334 397777319 /nfs/dbraw/zinc/77/73/19/397777319.db2.gz ZTZVPEYBZUCXKS-ZDUSSCGKSA-N -1 3 273.336 1.166 50 0 CDAAHM Cc1cc(=O)n2nc(NCc3cc(F)cc(F)c3)[n-]c2n1 ZINC000101394288 397792635 /nfs/dbraw/zinc/79/26/35/397792635.db2.gz SYLJCKBSYZIRJV-UHFFFAOYSA-N -1 3 291.261 1.616 50 0 CDAAHM CS(=O)(=O)[N-]c1c(F)c(F)c(F)c(F)c1F ZINC000005527629 286623134 /nfs/dbraw/zinc/62/31/34/286623134.db2.gz IAONSMWJODQIAQ-UHFFFAOYSA-N -1 3 261.171 1.754 50 0 CDAAHM O=C1O[C@@H](c2oc(CO)cc(=O)c2[O-])c2ccccc21 ZINC000006624175 170219670 /nfs/dbraw/zinc/21/96/70/170219670.db2.gz GUXRDSNGWRRMGD-GFCCVEGCSA-N -1 3 274.228 1.098 50 0 biogenic CDAAHM 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286.335 1.601 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1nc(C2CC2)no1 ZINC000056121226 343502111 /nfs/dbraw/zinc/50/21/11/343502111.db2.gz RIUZLPIIQZHKEN-UHFFFAOYSA-N -1 3 298.324 1.030 50 0 CDAAHM O=C(CCn1cccc1)Nc1ccc2nn[n-]c(=O)c2c1 ZINC000604419480 344889243 /nfs/dbraw/zinc/88/92/43/344889243.db2.gz CZVIHOLSXUHDLW-UHFFFAOYSA-N -1 3 283.291 1.561 50 0 CDAAHM CCn1nc(C)c([C@H](C)NC(=O)c2cncc(=O)[n-]2)c1C ZINC000584890511 349349525 /nfs/dbraw/zinc/34/95/25/349349525.db2.gz YABWYHXIYBHLMA-QMMMGPOBSA-N -1 3 289.339 1.094 50 0 CDAAHM Nc1ncccc1CN1C[C@@H](c2ccncc2)[C@H](C(=O)[O-])C1 ZINC000091350635 180137960 /nfs/dbraw/zinc/13/79/60/180137960.db2.gz KWYUWGZTVXGEHN-UONOGXRCSA-N -1 3 298.346 1.359 50 0 CDAAHM CSC(C)(C)CNC(=O)c1c([O-])cccc1O ZINC000092123622 180329298 /nfs/dbraw/zinc/32/92/98/180329298.db2.gz NZLQODIFTKFYRI-UHFFFAOYSA-N -1 3 255.339 1.969 50 0 CDAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)C(F)(F)F ZINC000000359533 355906280 /nfs/dbraw/zinc/90/62/80/355906280.db2.gz 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/nfs/dbraw/zinc/81/45/69/356814569.db2.gz PHGYRRPEQUQTCV-GHMZBOCLSA-N -1 3 295.302 1.322 50 0 CDAAHM O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1n[n-]c(-c2cccnc2)n1 ZINC000016400970 356814573 /nfs/dbraw/zinc/81/45/73/356814573.db2.gz PHGYRRPEQUQTCV-GHMZBOCLSA-N -1 3 295.302 1.322 50 0 CDAAHM CN(C)C(=O)CCCSc1n[n-]c(-c2ccccn2)n1 ZINC000188015052 357583764 /nfs/dbraw/zinc/58/37/64/357583764.db2.gz GTERNQSVZYUMDD-UHFFFAOYSA-N -1 3 291.380 1.827 50 0 CDAAHM Cc1nc(NCc2ccc(F)cc2)[n-]c(=O)c1CCO ZINC000016695988 360503116 /nfs/dbraw/zinc/50/31/16/360503116.db2.gz CAYLQEFEWCLLFJ-UHFFFAOYSA-N -1 3 277.299 1.364 50 0 CDAAHM COc1ccc2c(c1)O[C@H](C)CN(CC(=O)[O-])C2 ZINC000299797312 372769123 /nfs/dbraw/zinc/76/91/23/372769123.db2.gz NHPSCTNQOOFJSA-SECBINFHSA-N -1 3 251.282 1.363 50 0 CDAAHM Cc1cnc(C(=O)[N-]c2nnc(C3CC3)s2)cn1 ZINC000003337818 375654336 /nfs/dbraw/zinc/65/43/36/375654336.db2.gz CVIXRKWMOKLGBJ-UHFFFAOYSA-N -1 3 261.310 1.766 50 0 CDAAHM C[C@H](C(=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1 ZINC000034684036 390404884 /nfs/dbraw/zinc/40/48/84/390404884.db2.gz NOODXMDBJSAIRQ-SNVBAGLBSA-N -1 3 268.744 1.935 50 0 CDAAHM CC(C)(CNC(=O)c1c[n-]nn1)c1cccc(F)c1 ZINC000096411259 390510001 /nfs/dbraw/zinc/51/00/01/390510001.db2.gz BPVWFAXXKLTTCQ-UHFFFAOYSA-N -1 3 262.288 1.651 50 0 CDAAHM CC(C)(CNC(=O)c1cnn[n-]1)c1cccc(F)c1 ZINC000096411259 390510006 /nfs/dbraw/zinc/51/00/06/390510006.db2.gz BPVWFAXXKLTTCQ-UHFFFAOYSA-N -1 3 262.288 1.651 50 0 CDAAHM CC(C)(CNC(=O)c1cn[n-]n1)c1cccc(F)c1 ZINC000096411259 390510011 /nfs/dbraw/zinc/51/00/11/390510011.db2.gz BPVWFAXXKLTTCQ-UHFFFAOYSA-N -1 3 262.288 1.651 50 0 CDAAHM CN1CCCN(C(=O)CC2(CC(=O)[O-])CCCCC2)CC1 ZINC000003306187 391905711 /nfs/dbraw/zinc/90/57/11/391905711.db2.gz WYEGPKXUIWVQRQ-UHFFFAOYSA-N -1 3 296.411 1.966 50 0 CDAAHM COC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000006697366 170226869 /nfs/dbraw/zinc/22/68/69/170226869.db2.gz VWBYCVCFXZYYQQ-MRVPVSSYSA-N -1 3 293.772 1.662 50 0 CDAAHM NC(=O)c1c2c(sc1[N-]C(=O)c1ccno1)CCCC2 ZINC000008394119 170334751 /nfs/dbraw/zinc/33/47/51/170334751.db2.gz XYAVOVWZUBKYCY-UHFFFAOYSA-N -1 3 291.332 1.966 50 0 CDAAHM COc1cccc([C@H]2CC(=O)Nc3nc(C)[n-]c(=O)c32)c1 ZINC000008995254 170361069 /nfs/dbraw/zinc/36/10/69/170361069.db2.gz GXVVQIYIIWDSTO-LLVKDONJSA-N -1 3 285.303 1.561 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccccn1 ZINC000009871555 170387895 /nfs/dbraw/zinc/38/78/95/170387895.db2.gz FLJDNXGZNKILIT-QMMMGPOBSA-N -1 3 281.337 1.726 50 0 CDAAHM C[C@@H]([N-]S(=O)(=O)c1cccc2nonc21)[C@H]1CCCO1 ZINC000013323359 170544283 /nfs/dbraw/zinc/54/42/83/170544283.db2.gz BBZBDAVNEXUZBD-PSASIEDQSA-N -1 3 297.336 1.069 50 0 CDAAHM Cc1nc(C)c(CC(=O)NCCC(C)C)c(=O)[n-]1 ZINC000019937494 170934371 /nfs/dbraw/zinc/93/43/71/170934371.db2.gz CQRPVGVWMCIPTK-UHFFFAOYSA-N -1 3 251.330 1.092 50 0 CDAAHM COc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c([O-])c1 ZINC000035236876 172074506 /nfs/dbraw/zinc/07/45/06/172074506.db2.gz YPHRXMKQWLOQMR-TVQRCGJNSA-N -1 3 265.309 1.698 50 0 CDAAHM Cc1cc(Br)cc(-c2c[nH]c(=O)[n-]c2=O)c1 ZINC000000334575 278626404 /nfs/dbraw/zinc/62/64/04/278626404.db2.gz QGYQLDYPBMHCNK-UHFFFAOYSA-N -1 3 281.109 1.801 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)[C@@H](c1cc(F)ccc1F)CC(=O)N2 ZINC000008971488 302646930 /nfs/dbraw/zinc/64/69/30/302646930.db2.gz QSFRDSFWMRVZBQ-SECBINFHSA-N -1 3 291.257 1.831 50 0 CDAAHM O=C(NCC1(COc2ccccc2)CC1)c1c[n-]nn1 ZINC000534580383 328311475 /nfs/dbraw/zinc/31/14/75/328311475.db2.gz LKSIBGMZXVBRHG-UHFFFAOYSA-N -1 3 272.308 1.394 50 0 CDAAHM O=C(NCC1(COc2ccccc2)CC1)c1cnn[n-]1 ZINC000534580383 328311477 /nfs/dbraw/zinc/31/14/77/328311477.db2.gz LKSIBGMZXVBRHG-UHFFFAOYSA-N -1 3 272.308 1.394 50 0 CDAAHM O=C(NCC1(COc2ccccc2)CC1)c1cn[n-]n1 ZINC000534580383 328311479 /nfs/dbraw/zinc/31/14/79/328311479.db2.gz LKSIBGMZXVBRHG-UHFFFAOYSA-N -1 3 272.308 1.394 50 0 CDAAHM CC(C)N(C)S(=O)(=O)[N-][C@H](C)c1nc(C2CC2)no1 ZINC000534644827 328330243 /nfs/dbraw/zinc/33/02/43/328330243.db2.gz OBOJQGGNYFANHM-MRVPVSSYSA-N -1 3 288.373 1.183 50 0 CDAAHM C[C@@H](c1ccc(-c2nc(C(=O)[O-])nn2C)cc1)N(C)C ZINC000534667809 328346042 /nfs/dbraw/zinc/34/60/42/328346042.db2.gz LOQRKECDDZZGHZ-VIFPVBQESA-N -1 3 274.324 1.803 50 0 CDAAHM O=C(NN1CC(=O)[N-]C1=O)[C@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000084367585 483275065 /nfs/dbraw/zinc/27/50/65/483275065.db2.gz LKUOMZQHXVTJAK-ZJUUUORDSA-N -1 3 293.710 1.027 50 0 CDAAHM Cc1nc2c(cccc2[N-]S(=O)(=O)N(C)C)o1 ZINC000585129840 896141359 /nfs/dbraw/zinc/14/13/59/896141359.db2.gz YLCYZXAGLKDIRG-UHFFFAOYSA-N -1 3 255.299 1.355 50 0 CDAAHM COCCN1C[C@H](Cc2cc(F)c(F)cc2[O-])CC1=O ZINC000220579542 230397401 /nfs/dbraw/zinc/39/74/01/230397401.db2.gz KBVURIZJRWUKOM-SECBINFHSA-N -1 3 285.290 1.708 50 0 CDAAHM CC[C@H](NC(=O)c1ccc([O-])c(C)c1)[C@H]1C[C@@H](O)C1 ZINC000220577435 529567503 /nfs/dbraw/zinc/56/75/03/529567503.db2.gz IWMOKHMYYCGYDS-AVGNSLFASA-N -1 3 263.337 1.980 50 0 CDAAHM Cc1ncc(C(=O)NCCCC[C@@H]2CCCO2)c(=O)[n-]1 ZINC000584884257 349342368 /nfs/dbraw/zinc/34/23/68/349342368.db2.gz 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284.337 1.794 50 0 CDAAHM O=C1OCC[C@@H]1Sc1n[n-]c(-c2cccs2)n1 ZINC000005017707 170056329 /nfs/dbraw/zinc/05/63/29/170056329.db2.gz ZIFNKJDPMDRRDF-ZETCQYMHSA-N -1 3 267.335 1.941 50 0 CDAAHM CC1=NN(C(=O)c2cccc([O-])c2)[C@](O)(c2cccnc2)C1 ZINC000005791759 170140423 /nfs/dbraw/zinc/14/04/23/170140423.db2.gz UYYWARHAASFXIN-MRXNPFEDSA-N -1 3 297.314 1.854 50 0 CDAAHM O=C(Cc1n[n-]c(=S)[nH]c1=O)c1cccs1 ZINC000007425231 170284704 /nfs/dbraw/zinc/28/47/04/170284704.db2.gz GLCLFGPOTYJLFI-UHFFFAOYSA-N -1 3 253.308 1.353 50 0 CDAAHM O=C(Nc1ccccc1[O-])c1ccc(F)cc1-n1cnnn1 ZINC000020744688 171271307 /nfs/dbraw/zinc/27/13/07/171271307.db2.gz NCLMFTCHYXIGBA-UHFFFAOYSA-N -1 3 299.265 1.759 50 0 CDAAHM CC[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000038537113 174144958 /nfs/dbraw/zinc/14/49/58/174144958.db2.gz ILGAHUKGIGEEMU-UHFFFAOYSA-N -1 3 265.132 1.142 50 0 CDAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1cnn(C)c1 ZINC000071279381 176108234 /nfs/dbraw/zinc/10/82/34/176108234.db2.gz BWLXCFMMRXTXTE-SECBINFHSA-N -1 3 275.312 1.614 50 0 CDAAHM O=C(Cc1cccnc1)NCc1cccc(-c2nnn[n-]2)c1 ZINC000218968201 262347997 /nfs/dbraw/zinc/34/79/97/262347997.db2.gz OMPVUJKUCZLOFA-UHFFFAOYSA-N -1 3 294.318 1.121 50 0 CDAAHM O=C(Cc1cccnc1)NCc1cccc(-c2nn[n-]n2)c1 ZINC000218968201 262347998 /nfs/dbraw/zinc/34/79/98/262347998.db2.gz OMPVUJKUCZLOFA-UHFFFAOYSA-N -1 3 294.318 1.121 50 0 CDAAHM O=C([O-])[C@H]1[C@@H]2CN(CCOc3ccc(Cl)cc3)C[C@@H]21 ZINC000534668561 328346411 /nfs/dbraw/zinc/34/64/11/328346411.db2.gz QHCIKAOVKAYHIQ-ITGUQSILSA-N -1 3 281.739 1.981 50 0 CDAAHM Cc1nnc([N-]Cc2noc(Cc3ccccc3)n2)o1 ZINC000095352861 526372745 /nfs/dbraw/zinc/37/27/45/526372745.db2.gz LEPZWWLYNLCYIR-UHFFFAOYSA-N -1 3 271.280 1.964 50 0 CDAAHM OCc1nccc(-c2ccccc2)c1-c1nnn[n-]1 ZINC000072447045 694727454 /nfs/dbraw/zinc/72/74/54/694727454.db2.gz WXVFJNOJIGFPOC-UHFFFAOYSA-N -1 3 253.265 1.421 50 0 CDAAHM OCc1nccc(-c2ccccc2)c1-c1nn[n-]n1 ZINC000072447045 694727457 /nfs/dbraw/zinc/72/74/57/694727457.db2.gz WXVFJNOJIGFPOC-UHFFFAOYSA-N -1 3 253.265 1.421 50 0 CDAAHM O=C([O-])[C@@H]1CC(=O)N([C@H]2CCN(Cc3ccccc3)C2)C1 ZINC000095919624 185032104 /nfs/dbraw/zinc/03/21/04/185032104.db2.gz AGYJQUSIUIKEKD-KGLIPLIRSA-N -1 3 288.347 1.194 50 0 CDAAHM Cc1cc([N-]C(=O)Cn2nc(-c3ccco3)oc2=O)on1 ZINC000095990784 185057689 /nfs/dbraw/zinc/05/76/89/185057689.db2.gz JUCIKIIPSCHRAE-UHFFFAOYSA-N -1 3 290.235 1.031 50 0 CDAAHM O=C(NCc1ccncc1)C(=O)Nc1ccccc1[O-] ZINC000036359297 361801349 /nfs/dbraw/zinc/80/13/49/361801349.db2.gz OGNFEJBUYNIGIJ-UHFFFAOYSA-N -1 3 271.276 1.042 50 0 CDAAHM CCS(=O)(=O)CCN1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-] ZINC000250247747 365956822 /nfs/dbraw/zinc/95/68/22/365956822.db2.gz PZAVNJFWDOCEFN-TUAOUCFPSA-N -1 3 289.397 1.139 50 0 CDAAHM COCC[C@@]1(C(=O)[O-])CCCN(Cc2cccnc2)C1 ZINC000091519266 180177336 /nfs/dbraw/zinc/17/73/36/180177336.db2.gz GFYMKMUIFZGHQX-HNNXBMFYSA-N -1 3 278.352 1.785 50 0 CDAAHM CCN(C(=O)c1cnc(C)[n-]c1=O)[C@@H]1CCOC(C)(C)C1 ZINC000091745337 180243709 /nfs/dbraw/zinc/24/37/09/180243709.db2.gz 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ZINC000089702214 366916102 /nfs/dbraw/zinc/91/61/02/366916102.db2.gz HSCUVUKHQBGHHV-UHFFFAOYSA-N -1 3 295.726 1.259 50 0 CDAAHM CSc1ccc(C=NNc2[n-]c(=O)nnc2C)cc1 ZINC000252476976 367545473 /nfs/dbraw/zinc/54/54/73/367545473.db2.gz FWXXWAZMLAJQFH-UHFFFAOYSA-N -1 3 275.337 1.641 50 0 CDAAHM CC(=NNc1[n-]c(=O)nnc1C)c1ccc(F)cc1 ZINC000252477486 367548503 /nfs/dbraw/zinc/54/85/03/367548503.db2.gz OTMCJMSWLXYEQH-UHFFFAOYSA-N -1 3 261.260 1.449 50 0 CDAAHM CC(C)[C@H](C)NC(=O)COC(=O)c1ccc([O-])cc1 ZINC000003523497 375735731 /nfs/dbraw/zinc/73/57/31/375735731.db2.gz QNPNNPKXEGOZHQ-JTQLQIEISA-N -1 3 265.309 1.710 50 0 CDAAHM Cc1cc(C)nc(-n2cc3c(n2)[n-]c(=S)[nH]c3=O)n1 ZINC000009331799 291872161 /nfs/dbraw/zinc/87/21/61/291872161.db2.gz WQZDDVUOYUJSRZ-UHFFFAOYSA-N -1 3 274.309 1.130 50 0 CDAAHM COc1ccc(NC(=O)c2ccc(-c3nnn[n-]3)cc2)cn1 ZINC000025440092 390247706 /nfs/dbraw/zinc/24/77/06/390247706.db2.gz GSNYVBZFJUPSSJ-UHFFFAOYSA-N -1 3 296.290 1.523 50 0 CDAAHM COc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cn1 ZINC000025440092 390247713 /nfs/dbraw/zinc/24/77/13/390247713.db2.gz GSNYVBZFJUPSSJ-UHFFFAOYSA-N -1 3 296.290 1.523 50 0 CDAAHM O=C([O-])[C@H]1CSC2(CCN(Cc3ccccc3)CC2)N1 ZINC000049602474 390471697 /nfs/dbraw/zinc/47/16/97/390471697.db2.gz MTKKMDPMKIEJJX-CYBMUJFWSA-N -1 3 292.404 1.768 50 0 CDAAHM CO[C@H](CNC(=O)c1c[n-]nn1)c1cccc(Cl)c1 ZINC000096431897 390520481 /nfs/dbraw/zinc/52/04/81/390520481.db2.gz IBNUDLPZZCOJKE-LLVKDONJSA-N -1 3 280.715 1.576 50 0 CDAAHM CO[C@H](CNC(=O)c1cnn[n-]1)c1cccc(Cl)c1 ZINC000096431897 390520484 /nfs/dbraw/zinc/52/04/84/390520484.db2.gz IBNUDLPZZCOJKE-LLVKDONJSA-N -1 3 280.715 1.576 50 0 CDAAHM CO[C@H](CNC(=O)c1cn[n-]n1)c1cccc(Cl)c1 ZINC000096431897 390520487 /nfs/dbraw/zinc/52/04/87/390520487.db2.gz IBNUDLPZZCOJKE-LLVKDONJSA-N -1 3 280.715 1.576 50 0 CDAAHM CC[C@H](C(=O)[O-])N1CCN(c2ncccc2F)CC1 ZINC000263579009 391711742 /nfs/dbraw/zinc/71/17/42/391711742.db2.gz UCMQZOHCHXANQC-LLVKDONJSA-N -1 3 267.304 1.206 50 0 CDAAHM CCOC(=O)c1[n-]c(=O)[nH]c1CSC1=NCCS1 ZINC000006698050 170227422 /nfs/dbraw/zinc/22/74/22/170227422.db2.gz HLSHDFKMIVBNIW-UHFFFAOYSA-N -1 3 287.366 1.216 50 0 CDAAHM COC[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000006859525 170250686 /nfs/dbraw/zinc/25/06/86/170250686.db2.gz GCKYBZUMGPDROS-SSDOTTSWSA-N -1 3 281.736 1.792 50 0 CDAAHM Cc1ccn2c(c1)nc([O-])c(C(=O)NC1CCCC1)c2=O ZINC000009830164 170386403 /nfs/dbraw/zinc/38/64/03/170386403.db2.gz JESFUTDOPGOILG-UHFFFAOYSA-N -1 3 287.319 1.381 50 0 CDAAHM Cc1[n-]n2c(nc(CN)cc2=O)c1-c1ccccc1 ZINC000019737343 170850408 /nfs/dbraw/zinc/85/04/08/170850408.db2.gz YPEKDEGTDCOPMC-UHFFFAOYSA-N -1 3 254.293 1.457 50 0 CDAAHM Cc1cccc(S(=O)(=O)c2ccc(=O)[n-]n2)c1 ZINC000021658541 171318513 /nfs/dbraw/zinc/31/85/13/171318513.db2.gz SCQMAVNUGWLTCJ-UHFFFAOYSA-N -1 3 250.279 1.323 50 0 CDAAHM CCCCOC(=O)c1csc2[n-]cnc(=O)c12 ZINC000071405435 176155853 /nfs/dbraw/zinc/15/58/53/176155853.db2.gz LTLIVNOEBDJEQG-UHFFFAOYSA-N -1 3 252.295 1.942 50 0 CDAAHM COC(=O)c1[n-]nc2c1[C@@H](CCSC)CC(=O)N2 ZINC000065407250 277172125 /nfs/dbraw/zinc/17/21/25/277172125.db2.gz VAZNYAUFEAEPEB-LURJTMIESA-N -1 3 269.326 1.375 50 0 CDAAHM COC(=O)c1n[n-]c2c1[C@@H](CCSC)CC(=O)N2 ZINC000065407250 277172126 /nfs/dbraw/zinc/17/21/26/277172126.db2.gz VAZNYAUFEAEPEB-LURJTMIESA-N -1 3 269.326 1.375 50 0 CDAAHM Cn1c(=O)c2sc(N3CCCC3)nc2[n-]c1=S ZINC000101283536 279303404 /nfs/dbraw/zinc/30/34/04/279303404.db2.gz XAFIYFUNQSGDII-UHFFFAOYSA-N -1 3 268.367 1.653 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)[C@H](c1cc(F)cc(F)c1)CC(=O)N2 ZINC000009044429 293399774 /nfs/dbraw/zinc/39/97/74/293399774.db2.gz MIALOPPLQGJDOA-JTQLQIEISA-N -1 3 291.257 1.831 50 0 CDAAHM Cn1cncc1CN1CCC[C@@H](CCC(=O)[O-])C1 ZINC000090169583 303027047 /nfs/dbraw/zinc/02/70/47/303027047.db2.gz KRSYVEGRHGAZAA-NSHDSACASA-N -1 3 251.330 1.497 50 0 CDAAHM NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1cc([O-])ccc1F ZINC000670437137 482977294 /nfs/dbraw/zinc/97/72/94/482977294.db2.gz ZECZODSXZZHSCC-BXKDBHETSA-N -1 3 278.283 1.081 50 0 CDAAHM CCOC(=O)c1[n-]cnc1C(=O)N(CC)CC(F)(F)F ZINC000097742917 528117938 /nfs/dbraw/zinc/11/79/38/528117938.db2.gz OKCNCWLLQZYVIL-UHFFFAOYSA-N -1 3 293.245 1.611 50 0 CDAAHM CCOC(=O)c1nc[n-]c1C(=O)N(CC)CC(F)(F)F ZINC000097742917 528117940 /nfs/dbraw/zinc/11/79/40/528117940.db2.gz OKCNCWLLQZYVIL-UHFFFAOYSA-N -1 3 293.245 1.611 50 0 CDAAHM O=C1C2=C(SCCS2)C(=O)N1c1ccccc1[O-] ZINC000004948004 695528395 /nfs/dbraw/zinc/52/83/95/695528395.db2.gz DUAFVRAYAGJDGN-UHFFFAOYSA-N -1 3 279.342 1.957 50 0 CDAAHM C[C@H](CO)CNC(=O)Cc1ccc([O-])cc1Cl ZINC000095979181 185053357 /nfs/dbraw/zinc/05/33/57/185053357.db2.gz UUHHSKFXYSWBQH-QMMMGPOBSA-N -1 3 257.717 1.333 50 0 CDAAHM COc1nnc(NC(=O)c2ccn(C3CCCC3)n2)[n-]1 ZINC000095995388 185060483 /nfs/dbraw/zinc/06/04/83/185060483.db2.gz RHWBZNMHHWOSAO-UHFFFAOYSA-N -1 3 276.300 1.377 50 0 CDAAHM COc1nc(NC(=O)c2ccn(C3CCCC3)n2)n[n-]1 ZINC000095995388 185060485 /nfs/dbraw/zinc/06/04/85/185060485.db2.gz RHWBZNMHHWOSAO-UHFFFAOYSA-N -1 3 276.300 1.377 50 0 CDAAHM 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1.288 50 0 CDAAHM CC(=O)NCc1cc(=O)[n-]c(Cc2cccc(Cl)c2)n1 ZINC000032581885 733683066 /nfs/dbraw/zinc/68/30/66/733683066.db2.gz KRCRPIIDXQXGRA-UHFFFAOYSA-N -1 3 291.738 1.650 50 0 CDAAHM CN(C)Cc1ccc(-c2cnc(C(=O)[O-])nc2)cc1 ZINC000675069987 539085110 /nfs/dbraw/zinc/08/51/10/539085110.db2.gz NXTKUQXBBNPSCF-UHFFFAOYSA-N -1 3 257.293 1.903 50 0 CDAAHM O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1nnc(-c2cccnc2)[n-]1 ZINC000096901738 185126451 /nfs/dbraw/zinc/12/64/51/185126451.db2.gz PHGYRRPEQUQTCV-PHIMTYICSA-N -1 3 295.302 1.322 50 0 CDAAHM O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1nc(-c2cccnc2)n[n-]1 ZINC000096901738 185126452 /nfs/dbraw/zinc/12/64/52/185126452.db2.gz PHGYRRPEQUQTCV-PHIMTYICSA-N -1 3 295.302 1.322 50 0 CDAAHM O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1n[n-]c(-c2cccnc2)n1 ZINC000096901738 185126453 /nfs/dbraw/zinc/12/64/53/185126453.db2.gz PHGYRRPEQUQTCV-PHIMTYICSA-N -1 3 295.302 1.322 50 0 CDAAHM COC(=O)/C=C/C(=O)Nc1cc(Cl)ccc1[O-] ZINC000000429883 361924218 /nfs/dbraw/zinc/92/42/18/361924218.db2.gz 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[O-]c1ccc(Cl)cc1/C=C/C12CN3CN(CN(C3)C1)C2 ZINC000019318837 356480960 /nfs/dbraw/zinc/48/09/60/356480960.db2.gz UFEJENGVEAPPNL-ONEGZZNKSA-N -1 3 291.782 1.865 50 0 CDAAHM O=C(Nc1ncccc1[O-])[C@@H]1COc2ccccc2C1 ZINC000024981020 356664756 /nfs/dbraw/zinc/66/47/56/356664756.db2.gz OWVXWVLSBAMVHP-NSHDSACASA-N -1 3 270.288 1.977 50 0 CDAAHM CCc1cc(=O)[n-]c(CN2CC[C@@H](CSC)C2)n1 ZINC000095412425 357277425 /nfs/dbraw/zinc/27/74/25/357277425.db2.gz BVKBLUNMEMCNDZ-SNVBAGLBSA-N -1 3 267.398 1.517 50 0 CDAAHM Cc1cc(C)nc(NCCc2cc(=O)[n-]c(C)n2)n1 ZINC000065380344 357532847 /nfs/dbraw/zinc/53/28/47/357532847.db2.gz PEJKHFHQBFBBMX-UHFFFAOYSA-N -1 3 259.313 1.140 50 0 CDAAHM CN1C(=O)C(=Cc2cc(Cl)ccc2[O-])NC1=S ZINC000000586276 358029018 /nfs/dbraw/zinc/02/90/18/358029018.db2.gz ZSQXGIKWIIFYHE-VMPITWQZSA-N -1 3 268.725 1.733 50 0 CDAAHM CC(=O)n1cc([C@H](CN)S(=O)(=O)[O-])c2ccccc21 ZINC000003159119 359058915 /nfs/dbraw/zinc/05/89/15/359058915.db2.gz HGOICRCNDTXGTK-LBPRGKRZSA-N -1 3 282.321 1.189 50 0 biogenic CDAAHM CC[C@@H](NC(=O)c1ccc([O-])cc1C)C1CC(O)C1 ZINC000223674633 359446210 /nfs/dbraw/zinc/44/62/10/359446210.db2.gz XNAHKPYEQBDALM-MMWSSPAHSA-N -1 3 263.337 1.980 50 0 CDAAHM CC(=O)Nc1ncc(S(=O)(=O)[N-]C2CCCC2)s1 ZINC000012379793 361225203 /nfs/dbraw/zinc/22/52/03/361225203.db2.gz UMITZHHCSOLUGO-UHFFFAOYSA-N -1 3 289.382 1.322 50 0 CDAAHM Cc1ccc(-n2nnc(C(=O)[N-]c3nccs3)n2)cc1 ZINC000075163427 367951021 /nfs/dbraw/zinc/95/10/21/367951021.db2.gz QJYBTDGJWOITFF-UHFFFAOYSA-N -1 3 286.320 1.680 50 0 CDAAHM CCCCO[C@H](C)C(=O)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1 ZINC000253404688 373694494 /nfs/dbraw/zinc/69/44/94/373694494.db2.gz PLDKKOLCZTXTGY-GHMZBOCLSA-N -1 3 296.371 1.009 50 0 CDAAHM O=S(=O)([N-][C@H]1CCCNC1)c1cc(F)c(F)cc1F ZINC000193349394 374177390 /nfs/dbraw/zinc/17/73/90/374177390.db2.gz CYNXKFUZMKXNGY-ZETCQYMHSA-N -1 3 294.298 1.134 50 0 CDAAHM O[C@]1(c2ccccc2)N=NC([S-])N1c1ccccc1 ZINC000067321203 376995983 /nfs/dbraw/zinc/99/59/83/376995983.db2.gz UWOHLXDJTJCLGU-CQSZACIVSA-N -1 3 271.345 1.689 50 0 CDAAHM COc1ccc(C)cc1[C@@H](C(=O)[O-])N(C)CCCO ZINC000055134198 295108417 /nfs/dbraw/zinc/10/84/17/295108417.db2.gz DQGBPMNPJHOUBX-ZDUSSCGKSA-N -1 3 267.325 1.444 50 0 CDAAHM CC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2cccc([O-])c2)N1 ZINC000000304738 390135656 /nfs/dbraw/zinc/13/56/56/390135656.db2.gz MXFNXMKLVYXZOR-LLVKDONJSA-N -1 3 288.225 1.865 50 0 CDAAHM Cc1ccc(-n2nnc(C(=O)Nc3ccccc3[O-])n2)cc1 ZINC000075163414 391597384 /nfs/dbraw/zinc/59/73/84/391597384.db2.gz VGUWSXXPEJWJQB-UHFFFAOYSA-N -1 3 295.302 1.929 50 0 CDAAHM COc1cc2nc(C(F)(F)F)[n-]c(=O)c2cc1OC ZINC000011997286 286262446 /nfs/dbraw/zinc/26/24/46/286262446.db2.gz MOVTXYVMTFUFHJ-UHFFFAOYSA-N -1 3 274.198 1.959 50 0 CDAAHM CCCC(=O)Nc1cccc(NC(=O)c2nc[n-]n2)c1 ZINC000004868268 170034198 /nfs/dbraw/zinc/03/41/98/170034198.db2.gz NPUHNYALLJAEDI-UHFFFAOYSA-N -1 3 273.296 1.796 50 0 CDAAHM CCN(CC)C(=O)COC(=O)c1ccc([O-])cc1O ZINC000005103994 170066541 /nfs/dbraw/zinc/06/65/41/170066541.db2.gz IYJHAEBWSLFTRS-UHFFFAOYSA-N -1 3 267.281 1.123 50 0 CDAAHM COCCNC(=O)c1cc(-c2ccccc2[O-])no1 ZINC000006873349 170251775 /nfs/dbraw/zinc/25/17/75/170251775.db2.gz NPTZRBWZQRTTND-UHFFFAOYSA-N -1 3 262.265 1.423 50 0 CDAAHM CC1(C)Cc2c(sc3[n-]c(=O)nc(N)c23)CO1 ZINC000040287371 174219844 /nfs/dbraw/zinc/21/98/44/174219844.db2.gz HUQVXIAFMFTMJA-UHFFFAOYSA-N -1 3 251.311 1.418 50 0 CDAAHM O=c1[n-]c2c(F)c(Br)ccc2c(=O)o1 ZINC000253537452 280397002 /nfs/dbraw/zinc/39/70/02/280397002.db2.gz ZNVJWGOVMJSHNZ-UHFFFAOYSA-N -1 3 260.018 1.795 50 0 CDAAHM CCCCS(=O)(=O)[N-]Cc1noc([C@@H]2CCCO2)n1 ZINC000534656795 328340805 /nfs/dbraw/zinc/34/08/05/328340805.db2.gz CCXHPDQPWHJBAY-VIFPVBQESA-N -1 3 289.357 1.141 50 0 CDAAHM O=C([O-])c1n[nH]cc1CN1CCC(Cn2ccnc2)CC1 ZINC000670461653 483044915 /nfs/dbraw/zinc/04/49/15/483044915.db2.gz ZIXLOKKBCJRFBM-UHFFFAOYSA-N -1 3 289.339 1.217 50 0 CDAAHM Cn1c(=O)[n-]nc1SC[C@@H]1OCCc2ccccc21 ZINC000098010224 534667383 /nfs/dbraw/zinc/66/73/83/534667383.db2.gz CADNDIWUAAHYKK-NSHDSACASA-N -1 3 277.349 1.515 50 0 CDAAHM Cc1cc([C@H](C(=O)[O-])N2CCCN(C)CC2)ccc1F ZINC000055226037 525502045 /nfs/dbraw/zinc/50/20/45/525502045.db2.gz CLSKGBUCXHRJBI-CQSZACIVSA-N -1 3 280.343 1.897 50 0 CDAAHM Cc1nc(NCc2ccc(Cl)cc2)[n-]c(=O)c1CCO ZINC000016695987 752302065 /nfs/dbraw/zinc/30/20/65/752302065.db2.gz JZRQFIZTILNNGS-UHFFFAOYSA-N -1 3 293.754 1.879 50 0 CDAAHM O=C(c1ccc2n[n-]nc2c1)N1CCC(c2ncc[nH]2)CC1 ZINC000095510613 185001825 /nfs/dbraw/zinc/00/18/25/185001825.db2.gz DJMWBQDKXYZXRU-UHFFFAOYSA-N -1 3 296.334 1.701 50 0 CDAAHM COc1ccc2c(c1)C[C@H](C(=O)[N-]C1=NCCS1)CO2 ZINC000192517662 362639927 /nfs/dbraw/zinc/63/99/27/362639927.db2.gz JARXPZBUQDHJIO-JTQLQIEISA-N -1 3 292.360 1.465 50 0 CDAAHM CCS(=O)(=O)[N-]Cc1nc(-c2cc(C3CC3)on2)no1 ZINC000238811726 362842321 /nfs/dbraw/zinc/84/23/21/362842321.db2.gz ALYCWASNVAFZOQ-UHFFFAOYSA-N -1 3 298.324 1.041 50 0 CDAAHM COc1ncc([N-]S(=O)(=O)Cc2ccccc2)cn1 ZINC000090607751 180012170 /nfs/dbraw/zinc/01/21/70/180012170.db2.gz VKHBLFMGCJANOV-UHFFFAOYSA-N -1 3 279.321 1.427 50 0 CDAAHM COc1cc(C(=O)[N-]c2ccc(S(C)(=O)=O)cc2)on1 ZINC000090609998 180013303 /nfs/dbraw/zinc/01/33/03/180013303.db2.gz KRPHNFVLZLXMOB-UHFFFAOYSA-N -1 3 296.304 1.339 50 0 CDAAHM Cc1ncc(C(=O)NCCSC2CCCCC2)c(=O)[n-]1 ZINC000091757489 180247745 /nfs/dbraw/zinc/24/77/45/180247745.db2.gz VYZVYTGTTMKHFJ-UHFFFAOYSA-N -1 3 295.408 1.874 50 0 CDAAHM O=C(NCCc1ccc(Cl)cc1)c1c[n-]nn1 ZINC000108284998 186209932 /nfs/dbraw/zinc/20/99/32/186209932.db2.gz LSZADAFJWWPACK-UHFFFAOYSA-N -1 3 250.689 1.431 50 0 CDAAHM O=C(NCCc1ccc(Cl)cc1)c1cnn[n-]1 ZINC000108284998 186209933 /nfs/dbraw/zinc/20/99/33/186209933.db2.gz LSZADAFJWWPACK-UHFFFAOYSA-N -1 3 250.689 1.431 50 0 CDAAHM O=C(NCCc1ccc(Cl)cc1)c1cn[n-]n1 ZINC000108284998 186209935 /nfs/dbraw/zinc/20/99/35/186209935.db2.gz LSZADAFJWWPACK-UHFFFAOYSA-N -1 3 250.689 1.431 50 0 CDAAHM O=C(COc1ccccc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000000452842 355912493 /nfs/dbraw/zinc/91/24/93/355912493.db2.gz GJWNHSGIDPIMQK-UHFFFAOYSA-N -1 3 296.282 1.588 50 0 CDAAHM CCS(=O)(=O)[N-]c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000000064582 355883185 /nfs/dbraw/zinc/88/31/85/355883185.db2.gz YLCFLSPPBPMMJT-UHFFFAOYSA-N -1 3 295.364 1.246 50 0 CDAAHM O=S(=O)([N-]C1CCCCC1)c1cccc2nonc21 ZINC000000212845 355896430 /nfs/dbraw/zinc/89/64/30/355896430.db2.gz SFXDOYGYPUYVPN-UHFFFAOYSA-N -1 3 281.337 1.834 50 0 CDAAHM O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1 ZINC000002510358 355972076 /nfs/dbraw/zinc/97/20/76/355972076.db2.gz CXOFVDLJLONNDW-UHFFFAOYSA-N -1 3 252.273 1.770 50 0 fda CDAAHM O=S(=O)([N-]CCCn1cccn1)c1cccs1 ZINC000014238106 356381093 /nfs/dbraw/zinc/38/10/93/356381093.db2.gz AERWEBYQJJJPIM-UHFFFAOYSA-N -1 3 271.367 1.313 50 0 CDAAHM Cc1cc(C)n2ncc(C(=O)Nc3ncccc3[O-])c2n1 ZINC000032795670 356370472 /nfs/dbraw/zinc/37/04/72/356370472.db2.gz GMFHQDPPAMHUNO-UHFFFAOYSA-N -1 3 283.291 1.699 50 0 CDAAHM CCOC(=O)Cc1n[n-]c(CNc2ccc(C)cc2)n1 ZINC000026508074 356695511 /nfs/dbraw/zinc/69/55/11/356695511.db2.gz HIRVQFAMEFSLSV-UHFFFAOYSA-N -1 3 274.324 1.831 50 0 CDAAHM CCOC(=O)Cc1nnc(CNc2ccc(C)cc2)[n-]1 ZINC000026508074 356695516 /nfs/dbraw/zinc/69/55/16/356695516.db2.gz HIRVQFAMEFSLSV-UHFFFAOYSA-N -1 3 274.324 1.831 50 0 CDAAHM CCOC(=O)Cc1nc(CNc2ccc(C)cc2)n[n-]1 ZINC000026508074 356695519 /nfs/dbraw/zinc/69/55/19/356695519.db2.gz HIRVQFAMEFSLSV-UHFFFAOYSA-N -1 3 274.324 1.831 50 0 CDAAHM COc1cc(F)c(S(=O)(=O)[N-]C(C)(C)C)cc1OC ZINC000027934049 356715506 /nfs/dbraw/zinc/71/55/06/356715506.db2.gz SKTAFENYUOUMLK-UHFFFAOYSA-N -1 3 291.344 1.920 50 0 CDAAHM O=S(=O)([N-]CCO)c1ccc(Cl)cc1Cl ZINC000041096067 357022570 /nfs/dbraw/zinc/02/25/70/357022570.db2.gz JCKLCIXNOMGHSA-UHFFFAOYSA-N -1 3 270.137 1.264 50 0 CDAAHM CCCOc1cccc(-c2cnn(-c3nn[n-]n3)c2)c1 ZINC000096151574 358709498 /nfs/dbraw/zinc/70/94/98/358709498.db2.gz XVPANOFUFNRTEX-UHFFFAOYSA-N -1 3 270.296 1.841 50 0 CDAAHM Cc1nccn1CCN(C)Cc1cccc(C(=O)[O-])n1 ZINC000097680016 358792885 /nfs/dbraw/zinc/79/28/85/358792885.db2.gz LJGKTUXRHJXEKD-UHFFFAOYSA-N -1 3 274.324 1.417 50 0 CDAAHM CO[C@H]1[C@@H]2CC[C@H]1CN(Cc1cccc(C(=O)[O-])n1)C2 ZINC000217611393 359013753 /nfs/dbraw/zinc/01/37/53/359013753.db2.gz WPRSJMRVAKPTHN-YABSGUDNSA-N -1 3 276.336 1.637 50 0 CDAAHM Cc1nc(C)c(CC[N-]S(=O)(=O)c2ccco2)s1 ZINC000188678648 365348683 /nfs/dbraw/zinc/34/86/83/365348683.db2.gz XITODIRWTDTKPF-UHFFFAOYSA-N -1 3 286.378 1.874 50 0 CDAAHM CC(C)[C@H](O)CC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000095433225 374934534 /nfs/dbraw/zinc/93/45/34/374934534.db2.gz ORCHYIZWNGERML-LLVKDONJSA-N -1 3 293.335 1.650 50 0 CDAAHM CC[C@@H](C)[C@@H](CO)[N-]S(=O)(=O)c1cncc(Cl)c1 ZINC000095437304 374937799 /nfs/dbraw/zinc/93/77/99/374937799.db2.gz JWKJFKDNFFIERH-LDYMZIIASA-N -1 3 292.788 1.420 50 0 CDAAHM O=c1ccnc(C=Cc2ccc3c(c2)NC(=O)CO3)[n-]1 ZINC000606443827 375825064 /nfs/dbraw/zinc/82/50/64/375825064.db2.gz MVGVQPYLJIJBRO-RQOWECAXSA-N -1 3 269.260 1.684 50 0 CDAAHM C[C@@H](c1nnn[n-]1)n1cc(-c2ccnc3ccccc32)nn1 ZINC000067947639 377323282 /nfs/dbraw/zinc/32/32/82/377323282.db2.gz VBIWSKXMYYSTFZ-VIFPVBQESA-N -1 3 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-1 3 264.329 1.272 50 0 CDAAHM CCCCc1ncc(CN2CC[C@H](O)C[C@@H]2C(=O)[O-])[nH]1 ZINC000065397437 390551189 /nfs/dbraw/zinc/55/11/89/390551189.db2.gz PHGUNWHQHGRGNG-NWDGAFQWSA-N -1 3 281.356 1.162 50 0 CDAAHM CCc1cc(=O)[n-]c(-c2ccc(N(C)C[C@@H](C)O)nc2)n1 ZINC000195575105 393304623 /nfs/dbraw/zinc/30/46/23/393304623.db2.gz MPOLTHMILAICBW-SNVBAGLBSA-N -1 3 288.351 1.211 50 0 CDAAHM COCCNC(=O)c1c[n-]c2ccc(F)cc2c1=O ZINC000004861584 170032311 /nfs/dbraw/zinc/03/23/11/170032311.db2.gz MHEXKCUIQOPQFL-UHFFFAOYSA-N -1 3 264.256 1.043 50 0 CDAAHM Cc1cc(C)n(CCC[N-]S(=O)(=O)c2cccs2)n1 ZINC000006588854 170216782 /nfs/dbraw/zinc/21/67/82/170216782.db2.gz QHUKBABBFBKDAH-UHFFFAOYSA-N -1 3 299.421 1.930 50 0 CDAAHM C=CN1CCC(=C([O-])c2cccc(N(C)C)c2)C1=O ZINC000006658258 170223301 /nfs/dbraw/zinc/22/33/01/170223301.db2.gz CIWKRMFBLOMKKV-ZDUSSCGKSA-N -1 3 258.321 1.927 50 0 CDAAHM C[C@H]([N-]S(=O)(=O)c1cccs1)[C@@H]1CCCO1 ZINC000006727597 170233828 /nfs/dbraw/zinc/23/38/28/170233828.db2.gz QVFXCIKTKNNRPY-IUCAKERBSA-N -1 3 261.368 1.594 50 0 CDAAHM Cc1ccnc(NC(=O)Cc2c(C)nc(C)[n-]c2=O)c1 ZINC000031215538 171633370 /nfs/dbraw/zinc/63/33/70/171633370.db2.gz OFPIZSIYHKWVDW-UHFFFAOYSA-N -1 3 272.308 1.271 50 0 CDAAHM COc1ccc(Cl)cc1CN1CCN(CC(=O)[O-])CC1 ZINC000035680520 172351837 /nfs/dbraw/zinc/35/18/37/172351837.db2.gz HTVHUHLOCJKOQX-UHFFFAOYSA-N -1 3 298.770 1.551 50 0 CDAAHM COc1ccc(CCN2CCN(CCC(=O)[O-])CC2)cc1 ZINC000035687219 172355317 /nfs/dbraw/zinc/35/53/17/172355317.db2.gz ZDEZMQKYKUYTTP-UHFFFAOYSA-N -1 3 292.379 1.330 50 0 CDAAHM Cc1nc2ccc([O-])cc2c(=O)n1CC(=O)NCC(C)C ZINC000072325161 176369717 /nfs/dbraw/zinc/36/97/17/176369717.db2.gz OEILKBMCJFOXBE-UHFFFAOYSA-N -1 3 289.335 1.183 50 0 biogenic CDAAHM CCOC(=O)Cn1nc(-c2ccccc2[O-])nc1CC ZINC000072370101 176384326 /nfs/dbraw/zinc/38/43/26/176384326.db2.gz IOFHTJRSSHOHJO-UHFFFAOYSA-N -1 3 275.308 1.776 50 0 CDAAHM O=C1[N-]C(=O)[C@H](c2ccccc2Br)N1 ZINC000026423318 280280223 /nfs/dbraw/zinc/28/02/23/280280223.db2.gz PXEIHEKXZXWOGL-ZETCQYMHSA-N -1 3 255.071 1.330 50 0 CDAAHM Cc1c([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C(C)C)cnn1C ZINC000071281699 301004395 /nfs/dbraw/zinc/00/43/95/301004395.db2.gz JKUHEPHXAVYRQE-SECBINFHSA-N -1 3 289.339 1.923 50 0 CDAAHM Cc1cnc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2n1 ZINC000013111406 302377477 /nfs/dbraw/zinc/37/74/77/302377477.db2.gz BBEAFWSGEZRPPL-UHFFFAOYSA-N -1 3 261.285 1.418 50 0 CDAAHM CC(C)c1cc(CN2C[C@@H]3COCC[C@]3(C(=O)[O-])C2)no1 ZINC001772704703 1159439046 /nfs/dbraw/zinc/43/90/46/1159439046.db2.gz OXFOHYGCWJTXCJ-ABAIWWIYSA-N -1 3 294.351 1.721 50 0 CDAAHM COC(C)(C)C(=O)Nc1nc(Cc2cccc(F)c2)n[n-]1 ZINC000096004827 185062789 /nfs/dbraw/zinc/06/27/89/185062789.db2.gz ULBWEGKKTNFKFR-UHFFFAOYSA-N -1 3 292.314 1.320 50 0 CDAAHM Cc1cc(=O)[n-]c([C@H](C)N(C)C[C@@H](O)C(F)(F)F)n1 ZINC000240626667 361748502 /nfs/dbraw/zinc/74/85/02/361748502.db2.gz HILKBXIMPCRWJM-JGVFFNPUSA-N -1 3 279.262 1.407 50 0 CDAAHM CC[C@@H](O)Cn1nc(-c2ccccc2)nc1-c1cn[n-]n1 ZINC000096149274 185107577 /nfs/dbraw/zinc/10/75/77/185107577.db2.gz NNGXKUVZMUHHRK-LLVKDONJSA-N -1 3 284.323 1.501 50 0 CDAAHM CC[C@H]([N-]S(=O)(=O)c1ccccc1F)[C@H]1C[C@H](O)C1 ZINC000244773906 361861660 /nfs/dbraw/zinc/86/16/60/361861660.db2.gz PIOIRLKCINEQIJ-NHCYSSNCSA-N -1 3 287.356 1.654 50 0 CDAAHM O=C(NCc1nncn1-c1ccccc1)c1ccccc1[O-] ZINC000036395244 362059522 /nfs/dbraw/zinc/05/95/22/362059522.db2.gz MWFIROJBUTYAGQ-UHFFFAOYSA-N -1 3 294.314 1.903 50 0 CDAAHM Cc1cccc(C(=O)NCCn2cnnc2C(C)C)c1[O-] ZINC000084225088 362260516 /nfs/dbraw/zinc/26/05/16/362260516.db2.gz JFGREKMWVSNQCZ-UHFFFAOYSA-N -1 3 288.351 1.846 50 0 CDAAHM CC[C@]1(C(=O)[O-])CCCN(Cc2cncn2C)C1 ZINC000090169559 358465782 /nfs/dbraw/zinc/46/57/82/358465782.db2.gz PIBCAWDRXAHUIZ-ZDUSSCGKSA-N -1 3 251.330 1.497 50 0 CDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1cccnc1 ZINC000000618723 355920276 /nfs/dbraw/zinc/92/02/76/355920276.db2.gz STOAGHJDVPPWFS-UHFFFAOYSA-N -1 3 296.323 1.708 50 0 CDAAHM O=C(COc1ccc(Cl)cc1)[N-]C1=NCCS1 ZINC000004454704 356030835 /nfs/dbraw/zinc/03/08/35/356030835.db2.gz BOMIJYRFMLPBEE-UHFFFAOYSA-N -1 3 270.741 1.938 50 0 CDAAHM COC[C@@H](C)[N-]S(=O)(=O)c1cc(F)ccc1OC ZINC000010302103 356255956 /nfs/dbraw/zinc/25/59/56/356255956.db2.gz PSOZAASNOCVKNU-MRVPVSSYSA-N -1 3 277.317 1.148 50 0 CDAAHM CC(C)c1nnc([N-]C(=O)c2nccnc2N)s1 ZINC000012787456 356325472 /nfs/dbraw/zinc/32/54/72/356325472.db2.gz WWORZKLDTAIUHF-UHFFFAOYSA-N -1 3 264.314 1.286 50 0 CDAAHM O=C(Nc1ncccc1[O-])[C@@H]1CCCN(c2ncccn2)C1 ZINC000032795671 356370463 /nfs/dbraw/zinc/37/04/63/356370463.db2.gz OPMORFHGRGHDSQ-LLVKDONJSA-N -1 3 299.334 1.432 50 0 CDAAHM COc1ccc(-n2nc3c(c2C)c(C)n[n-]c3=O)cc1 ZINC000019811647 356505862 /nfs/dbraw/zinc/50/58/62/356505862.db2.gz HFPMPQFRPMMQTE-UHFFFAOYSA-N -1 3 270.292 1.734 50 0 CDAAHM O=[P@@]([O-])(CN1CCOCC1)CN1CCCCCC1 ZINC000019830944 356507148 /nfs/dbraw/zinc/50/71/48/356507148.db2.gz ZIIVKWZSYILOCN-UHFFFAOYSA-N -1 3 276.317 1.380 50 0 CDAAHM O=[P@]([O-])(CN1CCOCC1)CN1CCCCCC1 ZINC000019830944 356507153 /nfs/dbraw/zinc/50/71/53/356507153.db2.gz ZIIVKWZSYILOCN-UHFFFAOYSA-N -1 3 276.317 1.380 50 0 CDAAHM COc1ccc(Br)cc1[C@H]1NC(=O)[N-]C1=O ZINC000026423337 356692611 /nfs/dbraw/zinc/69/26/11/356692611.db2.gz SMBFGWMBUGFLDA-MRVPVSSYSA-N -1 3 285.097 1.338 50 0 CDAAHM Cc1noc(C)c1CC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000029388988 356734961 /nfs/dbraw/zinc/73/49/61/356734961.db2.gz IHADCIZWCUMTEX-UHFFFAOYSA-N -1 3 289.217 1.610 50 0 CDAAHM Cc1noc(C)c1CC(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000029388988 356734962 /nfs/dbraw/zinc/73/49/62/356734962.db2.gz IHADCIZWCUMTEX-UHFFFAOYSA-N -1 3 289.217 1.610 50 0 CDAAHM CC(C)(C)OC(=O)n1cc(Br)c(=O)[n-]c1=O ZINC000034551373 356816715 /nfs/dbraw/zinc/81/67/15/356816715.db2.gz LQVWNBHZZXYLBF-UHFFFAOYSA-N -1 3 291.101 1.495 50 0 CDAAHM CCOC(=O)N1CCN(c2nc(C(C)C)cc(=O)[n-]2)CC1 ZINC000006705527 356816789 /nfs/dbraw/zinc/81/67/89/356816789.db2.gz YISUKNOHAFZFGF-UHFFFAOYSA-N -1 3 294.355 1.172 50 0 CDAAHM Cc1c(Cl)ccc(S(=O)(=O)[N-]C[C@H](C)O)c1Cl ZINC000036636431 356875631 /nfs/dbraw/zinc/87/56/31/356875631.db2.gz ZPNCCCNZGHNCNY-LURJTMIESA-N -1 3 298.191 1.961 50 0 CDAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)Nc1ccc(Cl)cc1 ZINC000033023504 357141207 /nfs/dbraw/zinc/14/12/07/357141207.db2.gz OVWAECARGSMDOQ-VIFPVBQESA-N -1 3 281.699 1.267 50 0 CDAAHM CCN(CC)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000000571667 357300706 /nfs/dbraw/zinc/30/07/06/357300706.db2.gz DCMVUAUZGIOQRH-UHFFFAOYSA-N -1 3 270.354 1.540 50 0 CDAAHM COc1cccc(-c2nc([C@@H]3CCOC3)no2)c1[O-] ZINC000087810083 357323650 /nfs/dbraw/zinc/32/36/50/357323650.db2.gz UCZNAUDBOZLFEC-MRVPVSSYSA-N -1 3 262.265 1.955 50 0 CDAAHM Cc1noc(C)c1CN(C)C(=O)c1c([O-])cccc1O ZINC000067851224 357633036 /nfs/dbraw/zinc/63/30/36/357633036.db2.gz GXVFLVRTZRJSSO-UHFFFAOYSA-N -1 3 276.292 1.975 50 0 CDAAHM COc1cccc(-c2noc3c2CN(CC(=O)[O-])CC3)c1 ZINC000067934911 357638312 /nfs/dbraw/zinc/63/83/12/357638312.db2.gz BWFHCFUDBNWQQB-UHFFFAOYSA-N -1 3 288.303 1.793 50 0 CDAAHM CC[C@@]1(O)CCN(Cc2ccc(CC(=O)[O-])cc2)C[C@H]1O ZINC000072423350 357834124 /nfs/dbraw/zinc/83/41/24/357834124.db2.gz QZFATQMMZPWQNF-GDBMZVCRSA-N -1 3 293.363 1.021 50 0 CDAAHM c1ccc(-c2nnn[n-]2)c(-c2n[nH]c(C3CCOCC3)n2)c1 ZINC000097259284 358762040 /nfs/dbraw/zinc/76/20/40/358762040.db2.gz OWULVJOPFBIDBW-UHFFFAOYSA-N -1 3 297.322 1.546 50 0 CDAAHM c1ccc(-c2n[nH]c(C3CCOCC3)n2)c(-c2nn[n-]n2)c1 ZINC000097259284 358762042 /nfs/dbraw/zinc/76/20/42/358762042.db2.gz OWULVJOPFBIDBW-UHFFFAOYSA-N -1 3 297.322 1.546 50 0 CDAAHM O=C([O-])[C@H]1CC(=O)N([C@H]2CCN(Cc3ccccc3)C2)C1 ZINC000101641358 358856206 /nfs/dbraw/zinc/85/62/06/358856206.db2.gz AGYJQUSIUIKEKD-KBPBESRZSA-N -1 3 288.347 1.194 50 0 CDAAHM O=C(NCCCn1ccc2ccccc21)c1c[n-]nn1 ZINC000048889637 359224772 /nfs/dbraw/zinc/22/47/72/359224772.db2.gz BDBQUEDCKJCLAN-UHFFFAOYSA-N -1 3 269.308 1.580 50 0 CDAAHM O=C(NCCCn1ccc2ccccc21)c1cnn[n-]1 ZINC000048889637 359224774 /nfs/dbraw/zinc/22/47/74/359224774.db2.gz BDBQUEDCKJCLAN-UHFFFAOYSA-N -1 3 269.308 1.580 50 0 CDAAHM O=C(NCCCn1ccc2ccccc21)c1cn[n-]n1 ZINC000048889637 359224777 /nfs/dbraw/zinc/22/47/77/359224777.db2.gz BDBQUEDCKJCLAN-UHFFFAOYSA-N -1 3 269.308 1.580 50 0 CDAAHM COCCCCC(=O)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000089410209 359277644 /nfs/dbraw/zinc/27/76/44/359277644.db2.gz BEKJCDHTNLSMJB-UHFFFAOYSA-N -1 3 275.312 1.622 50 0 CDAAHM COCCCCC(=O)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000089410209 359277648 /nfs/dbraw/zinc/27/76/48/359277648.db2.gz BEKJCDHTNLSMJB-UHFFFAOYSA-N -1 3 275.312 1.622 50 0 CDAAHM CCCSc1nnc(=O)[n-]c1NCc1ccco1 ZINC000011905877 360419623 /nfs/dbraw/zinc/41/96/23/360419623.db2.gz JOJZLTWWNNRSDL-UHFFFAOYSA-N -1 3 266.326 1.872 50 0 CDAAHM O=C(c1ccsc1)N1CCC(n2c([O-])coc2=O)CC1 ZINC000244986160 361243190 /nfs/dbraw/zinc/24/31/90/361243190.db2.gz JIKLAYNUTWCUOS-UHFFFAOYSA-N -1 3 294.332 1.332 50 0 CDAAHM CN(CC(=O)N1CCC[C@@H](CCC(=O)[O-])C1)C1CCCC1 ZINC000426716994 361593073 /nfs/dbraw/zinc/59/30/73/361593073.db2.gz OIMRELNTZMKDTG-ZDUSSCGKSA-N -1 3 296.411 1.964 50 0 CDAAHM O=S(=O)([N-][C@@H]1CCCSC1)c1cccs1 ZINC000098018500 364972479 /nfs/dbraw/zinc/97/24/79/364972479.db2.gz AFLKBHIOOOMLIT-MRVPVSSYSA-N -1 3 263.409 1.922 50 0 CDAAHM O=C(NCCn1c([O-])coc1=O)Nc1c(F)cccc1F ZINC000575617207 371788508 /nfs/dbraw/zinc/78/85/08/371788508.db2.gz UMCBWXGUDYJEBB-UHFFFAOYSA-N -1 3 299.233 1.065 50 0 CDAAHM Cc1cccc(C(=O)N2CCO[C@H]3CCN(C)C[C@H]32)c1[O-] ZINC000253425308 373731797 /nfs/dbraw/zinc/73/17/97/373731797.db2.gz CHQWMCINHAMFCM-KGLIPLIRSA-N -1 3 290.363 1.246 50 0 CDAAHM Cc1cc(S(=O)(=O)[N-]Cc2ccon2)c(F)cc1F ZINC000084675211 374062780 /nfs/dbraw/zinc/06/27/80/374062780.db2.gz AMDXNYBEGUQFBS-UHFFFAOYSA-N -1 3 288.275 1.740 50 0 CDAAHM COC(=O)c1ccc(N)c(I)c1[O-] ZINC000052537266 374233902 /nfs/dbraw/zinc/23/39/02/374233902.db2.gz HIVTWXRLWGNGNS-UHFFFAOYSA-N -1 3 293.060 1.366 50 0 CDAAHM CCCC[N-]S(=O)(=O)c1cc(F)ccc1OC ZINC000010301783 375880121 /nfs/dbraw/zinc/88/01/21/375880121.db2.gz RDVFJRVTILVSRA-UHFFFAOYSA-N -1 3 261.318 1.913 50 0 CDAAHM O=C([O-])c1n[nH]cc1CN1CCC[C@@H](c2cc[nH]n2)C1 ZINC000067851411 377260841 /nfs/dbraw/zinc/26/08/41/377260841.db2.gz KFKININYRHDBJR-SECBINFHSA-N -1 3 275.312 1.211 50 0 CDAAHM CC(C)(C)c1cc(NC(=O)c2cc(=O)[n-]cn2)on1 ZINC000245174014 377890229 /nfs/dbraw/zinc/89/02/29/377890229.db2.gz YGFRYNVJAJKJHN-UHFFFAOYSA-N -1 3 262.269 1.720 50 0 CDAAHM [O-]c1coc2ccc(I)cc12 ZINC000035652485 296341530 /nfs/dbraw/zinc/34/15/30/296341530.db2.gz JEHKHXISMMCMEU-UHFFFAOYSA-N -1 3 260.030 1.866 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)[C@H](c1ccc(O)cc1)CC(=O)N2 ZINC000009058815 390188412 /nfs/dbraw/zinc/18/84/12/390188412.db2.gz JTNBERKQFHPLSD-JTQLQIEISA-N -1 3 271.276 1.596 50 0 CDAAHM CC1=C[C@@H](c2ccccc2)c2c(=O)[n-]c(=O)[nH]c2O1 ZINC000000337278 390136753 /nfs/dbraw/zinc/13/67/53/390136753.db2.gz SSUMRXYXWLGAAA-JTQLQIEISA-N -1 3 256.261 1.491 50 0 CDAAHM CC[C@@H](C(=O)Nc1cc(F)ccc1[O-])N1CCCC1=O ZINC000096452121 393186991 /nfs/dbraw/zinc/18/69/91/393186991.db2.gz XUMPZIKKNOUHOM-NSHDSACASA-N -1 3 280.299 1.871 50 0 CDAAHM CCOc1ccc(Cc2c([O-])nc(N)[nH]c2=O)cc1 ZINC000004950985 170044662 /nfs/dbraw/zinc/04/46/62/170044662.db2.gz VRIGLOLUKNDIKI-UHFFFAOYSA-N -1 3 261.281 1.047 50 0 CDAAHM CC(C)NC(=O)COC(=O)c1ccc(Cl)cc1[O-] ZINC000005101764 170066313 /nfs/dbraw/zinc/06/63/13/170066313.db2.gz WKUIUNYHHDUHBV-UHFFFAOYSA-N -1 3 271.700 1.727 50 0 CDAAHM O=C(Nc1ccc(Br)cn1)c1nc[n-]n1 ZINC000005338180 170087425 /nfs/dbraw/zinc/08/74/25/170087425.db2.gz RFRQHFKUAKJARJ-UHFFFAOYSA-N -1 3 268.074 1.215 50 0 CDAAHM Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000005748908 170136649 /nfs/dbraw/zinc/13/66/49/170136649.db2.gz JSBIOXGWMKHLEP-UHFFFAOYSA-N -1 3 299.743 1.300 50 0 CDAAHM Cc1cc(C)c(C(=O)CSC[C@@H](N)C(=O)[O-])c(C)c1 ZINC000027525906 171519596 /nfs/dbraw/zinc/51/95/96/171519596.db2.gz XFDBIIROZIYRLO-LLVKDONJSA-N -1 3 281.377 1.940 50 0 CDAAHM COCCC[C@H]1CCCN(C(=O)c2cnc(C)[n-]c2=O)C1 ZINC000077537931 177279182 /nfs/dbraw/zinc/27/91/82/177279182.db2.gz CCKVNFHQNQDWQK-GFCCVEGCSA-N -1 3 293.367 1.357 50 0 CDAAHM O=C1C2=C(SCCS2)C(=O)N1c1ccc([O-])cc1 ZINC000000300520 280247899 /nfs/dbraw/zinc/24/78/99/280247899.db2.gz IDMHFACAUBBLJQ-UHFFFAOYSA-N -1 3 279.342 1.957 50 0 CDAAHM O=C1[N-]C(=O)/C(=C\c2cccnc2)c2ccccc21 ZINC000098054055 280278693 /nfs/dbraw/zinc/27/86/93/280278693.db2.gz UUWDLIKYNQVLKC-JYRVWZFOSA-N -1 3 250.257 1.892 50 0 CDAAHM Cc1ccccc1[C@@H]1CN(C(=O)C2(N)CC2)C[C@H]1C(=O)[O-] ZINC000091859116 302153784 /nfs/dbraw/zinc/15/37/84/302153784.db2.gz LURJTHCBQGVHGB-QWHCGFSZSA-N -1 3 288.347 1.113 50 0 CDAAHM O=C(NCCN1CCCC[C@H]1CO)c1c([O-])cccc1F ZINC000828710976 926169209 /nfs/dbraw/zinc/16/92/09/926169209.db2.gz UASVMDADCHNPBJ-NSHDSACASA-N -1 3 296.342 1.108 50 0 CDAAHM COc1nnc(NC(=O)c2cncc(Br)c2)[n-]1 ZINC000126771632 230394594 /nfs/dbraw/zinc/39/45/94/230394594.db2.gz VKGGTOUNMRWLAS-UHFFFAOYSA-N -1 3 298.100 1.223 50 0 CDAAHM COc1nc(NC(=O)c2cncc(Br)c2)n[n-]1 ZINC000126771632 230394595 /nfs/dbraw/zinc/39/45/95/230394595.db2.gz VKGGTOUNMRWLAS-UHFFFAOYSA-N -1 3 298.100 1.223 50 0 CDAAHM COc1n[n-]c(NC(=O)c2cncc(Br)c2)n1 ZINC000126771632 230394596 /nfs/dbraw/zinc/39/45/96/230394596.db2.gz VKGGTOUNMRWLAS-UHFFFAOYSA-N -1 3 298.100 1.223 50 0 CDAAHM CC(C)[C@@H](NC(=O)c1cccc([O-])c1)c1ncnn1C ZINC000252481588 362385821 /nfs/dbraw/zinc/38/58/21/362385821.db2.gz COSNLVOXKQXSSM-GFCCVEGCSA-N -1 3 274.324 1.648 50 0 CDAAHM COC(=O)c1cc([O-])cc(C(=O)N(C)C[C@@H]2CCOC2)c1 ZINC000584887797 349346626 /nfs/dbraw/zinc/34/66/26/349346626.db2.gz AORXMYGWYWYETB-JTQLQIEISA-N -1 3 293.319 1.287 50 0 CDAAHM O=c1[n-]c(=O)c(-c2cccc(Br)c2)c[nH]1 ZINC000000332383 355904702 /nfs/dbraw/zinc/90/47/02/355904702.db2.gz BSHIPMGKEWWNII-UHFFFAOYSA-N -1 3 267.082 1.493 50 0 CDAAHM O=c1[n-]cnc2c1nnn2Cc1ccccc1Cl ZINC000000156125 355892005 /nfs/dbraw/zinc/89/20/05/355892005.db2.gz TZTXJPKPLJTIKE-UHFFFAOYSA-N -1 3 261.672 1.629 50 0 CDAAHM COc1ccc(I)c(C=O)c1[O-] ZINC000002546571 355974526 /nfs/dbraw/zinc/97/45/26/355974526.db2.gz GAJCSIQJHFFZBK-UHFFFAOYSA-N -1 3 278.045 1.818 50 0 CDAAHM CO[N-]C(=O)CCCc1nnc(-c2ccccc2)o1 ZINC000032635598 356324168 /nfs/dbraw/zinc/32/41/68/356324168.db2.gz HIPQHEOBLJKKHZ-UHFFFAOYSA-N -1 3 261.281 1.737 50 0 CDAAHM CCC(CC)[N-]S(=O)(=O)c1cccc2nonc21 ZINC000013939745 356366739 /nfs/dbraw/zinc/36/67/39/356366739.db2.gz QHDUYMLREHUBDA-UHFFFAOYSA-N -1 3 269.326 1.690 50 0 CDAAHM O=C1[N-]C(=O)C(=CNc2ccncc2)c2ccccc21 ZINC000016721084 356445137 /nfs/dbraw/zinc/44/51/37/356445137.db2.gz NQSGUWGRJODSET-UKTHLTGXSA-N -1 3 265.272 1.805 50 0 CDAAHM Cc1ccc(C(=O)N2CC[C@@H](N3CC=CC3)C2)c([O-])c1 ZINC000104220047 538452876 /nfs/dbraw/zinc/45/28/76/538452876.db2.gz JVDORYSSHYOBNS-CYBMUJFWSA-N -1 3 272.348 1.787 50 0 CDAAHM CCOC(=O)c1sc2[n-]c(CNC)nc(=O)c2c1C ZINC000023641230 356647282 /nfs/dbraw/zinc/64/72/82/356647282.db2.gz XDFJILWIBKEROZ-UHFFFAOYSA-N -1 3 281.337 1.189 50 0 CDAAHM CCOC(=O)Cc1n[n-]c(CNc2ccccc2)n1 ZINC000026508064 356695054 /nfs/dbraw/zinc/69/50/54/356695054.db2.gz ZXKJHDLKMXHJJA-UHFFFAOYSA-N -1 3 260.297 1.522 50 0 CDAAHM CCOC(=O)Cc1nnc(CNc2ccccc2)[n-]1 ZINC000026508064 356695061 /nfs/dbraw/zinc/69/50/61/356695061.db2.gz ZXKJHDLKMXHJJA-UHFFFAOYSA-N -1 3 260.297 1.522 50 0 CDAAHM CCOC(=O)Cc1nc(CNc2ccccc2)n[n-]1 ZINC000026508064 356695063 /nfs/dbraw/zinc/69/50/63/356695063.db2.gz ZXKJHDLKMXHJJA-UHFFFAOYSA-N -1 3 260.297 1.522 50 0 CDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)[C@H]1CCCO1 ZINC000028326592 356719021 /nfs/dbraw/zinc/71/90/21/356719021.db2.gz PASZPJJFUQORBK-GXSJLCMTSA-N -1 3 273.329 1.672 50 0 CDAAHM COc1cc(-c2nc([C@H]3CCOC3)no2)ccc1[O-] ZINC000087810147 357323886 /nfs/dbraw/zinc/32/38/86/357323886.db2.gz AFJFQSOAXOBYOL-VIFPVBQESA-N -1 3 262.265 1.955 50 0 CDAAHM C[N-]S(=O)(=O)c1c2ccccc2sc1C(=O)OC ZINC000067172509 357597480 /nfs/dbraw/zinc/59/74/80/357597480.db2.gz WZGBGUJRDIQADS-UHFFFAOYSA-N -1 3 285.346 1.596 50 0 CDAAHM CN(Cc1c[nH]nc1C(=O)[O-])C1Cc2ccccc2C1 ZINC000071714748 357772910 /nfs/dbraw/zinc/77/29/10/357772910.db2.gz INYDLFYALAOEEJ-UHFFFAOYSA-N -1 3 271.320 1.707 50 0 CDAAHM CNC(=O)Cc1noc(CCc2ccc([O-])c(Cl)c2)n1 ZINC000097101840 357972056 /nfs/dbraw/zinc/97/20/56/357972056.db2.gz COZQFLKYECUWMY-UHFFFAOYSA-N -1 3 295.726 1.502 50 0 CDAAHM COC(=O)c1ccc2c(c1)nc(-c1ccccn1)[n-]c2=O ZINC000019415580 358059838 /nfs/dbraw/zinc/05/98/38/358059838.db2.gz HATSCRFONLPRPW-UHFFFAOYSA-N -1 3 281.271 1.772 50 0 CDAAHM CC[C@]1(O)CCCN(Cc2ccc(OCC(=O)[O-])cc2)C1 ZINC000097569030 358785059 /nfs/dbraw/zinc/78/50/59/358785059.db2.gz MPYJBWYQENBYSL-INIZCTEOSA-N -1 3 293.363 1.887 50 0 CDAAHM Cc1cc(=O)n2nc(NCc3cccs3)[n-]c2n1 ZINC000100998997 358838960 /nfs/dbraw/zinc/83/89/60/358838960.db2.gz NLLCZDOQWKUFJM-UHFFFAOYSA-N -1 3 261.310 1.400 50 0 CDAAHM Cc1cc(C(=O)[N-]c2nc3c(s2)CN(C)CC3)on1 ZINC000023128099 359187945 /nfs/dbraw/zinc/18/79/45/359187945.db2.gz SCTNKRSHCHGQKF-UHFFFAOYSA-N -1 3 278.337 1.680 50 0 CDAAHM COC(=O)c1cc2c(ccn(C(C)C)c2=O)[n-]c1=O ZINC000012401770 359813898 /nfs/dbraw/zinc/81/38/98/359813898.db2.gz RWZHQBWCWGADHB-UHFFFAOYSA-N -1 3 262.265 1.057 50 0 CDAAHM CS(=O)(=O)[N-]C[C@](O)(c1ccoc1)c1cccs1 ZINC000240068071 363717884 /nfs/dbraw/zinc/71/78/84/363717884.db2.gz SHNXAEDCRXNPEV-NSHDSACASA-N -1 3 287.362 1.126 50 0 CDAAHM O=S(=O)(Cc1ccccc1)[N-]c1cnc2ccnn2c1 ZINC000225575831 360536946 /nfs/dbraw/zinc/53/69/46/360536946.db2.gz KDGIJAOZLUAYKN-UHFFFAOYSA-N -1 3 288.332 1.671 50 0 CDAAHM CCOc1nc2ccc(C(=O)O[C@H]3CCOC3)cc2[n-]1 ZINC000253424782 373732166 /nfs/dbraw/zinc/73/21/66/373732166.db2.gz KPLZUTIXPYTQSO-JTQLQIEISA-N -1 3 276.292 1.907 50 0 CDAAHM CCOc1nc2cc(C(=O)O[C@H]3CCOC3)ccc2[n-]1 ZINC000253424782 373732174 /nfs/dbraw/zinc/73/21/74/373732174.db2.gz KPLZUTIXPYTQSO-JTQLQIEISA-N -1 3 276.292 1.907 50 0 CDAAHM O=C(Cc1c[nH]c2ncccc12)Nc1ncccc1[O-] ZINC000095410956 374914991 /nfs/dbraw/zinc/91/49/91/374914991.db2.gz MWDLNDOGTKWDSE-UHFFFAOYSA-N -1 3 268.276 1.845 50 0 CDAAHM Cc1ccc([O-])c(CN2CCC(O)(C(F)(F)F)CC2)n1 ZINC000097058669 375142516 /nfs/dbraw/zinc/14/25/16/375142516.db2.gz ZIOWOQGPAJKSEA-UHFFFAOYSA-N -1 3 290.285 1.985 50 0 CDAAHM O=C([O-])CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000034684018 390404722 /nfs/dbraw/zinc/40/47/22/390404722.db2.gz KWWLFSQDLHTEIR-UHFFFAOYSA-N -1 3 292.335 1.008 50 0 CDAAHM CCOC([O-])=NC(=O)COC(=O)[C@@H](C)Oc1ccccc1 ZINC000005960666 170163004 /nfs/dbraw/zinc/16/30/04/170163004.db2.gz VUTHTFUQFABYMC-SNVBAGLBSA-N -1 3 295.291 1.270 50 0 CDAAHM CCOC(=O)[N-]C(=O)COC(=O)[C@@H](C)Oc1ccccc1 ZINC000005960666 170163005 /nfs/dbraw/zinc/16/30/05/170163005.db2.gz VUTHTFUQFABYMC-SNVBAGLBSA-N -1 3 295.291 1.270 50 0 CDAAHM Cc1noc2nc(C)cc(C(=O)[N-]c3nncs3)c12 ZINC000021215828 171300084 /nfs/dbraw/zinc/30/00/84/171300084.db2.gz LBHLLMIWCBBRDM-UHFFFAOYSA-N -1 3 275.293 1.943 50 0 CDAAHM COc1c(Br)cc(C=O)c([O-])c1OC ZINC000040450016 174265728 /nfs/dbraw/zinc/26/57/28/174265728.db2.gz KCBQLFJRBALMEC-UHFFFAOYSA-N -1 3 261.071 1.984 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2ccccn2)S1 ZINC000000089914 278087002 /nfs/dbraw/zinc/08/70/02/278087002.db2.gz JALMEGPCCCJTTG-LBPRGKRZSA-N -1 3 278.337 1.257 50 0 CDAAHM CC(C)[C@@H](C(=O)N1CC[C@H](C(=O)[O-])C1)N1CCCCC1 ZINC000178273648 279775538 /nfs/dbraw/zinc/77/55/38/279775538.db2.gz CIQQIEOONDAQCZ-STQMWFEESA-N -1 3 282.384 1.430 50 0 CDAAHM CC1=C[C@H](C)[C@H](C(=O)OCCN(C)C)[C@@H](C(=O)[O-])C1 ZINC000101629149 281697071 /nfs/dbraw/zinc/69/70/71/281697071.db2.gz UWKFNPDBBIBDBH-SRVKXCTJSA-N -1 3 269.341 1.394 50 0 CDAAHM O=c1ccc(Br)c(Br)[n-]1 ZINC000075251061 304817942 /nfs/dbraw/zinc/81/79/42/304817942.db2.gz CCKJYPOAUOWZTD-UHFFFAOYSA-N -1 3 252.893 1.900 50 0 CDAAHM CC(C)Cc1nnc([N-]C(=O)c2nccnc2N)s1 ZINC000024987337 538263139 /nfs/dbraw/zinc/26/31/39/538263139.db2.gz UIFOOTZUUJCRPL-UHFFFAOYSA-N -1 3 278.341 1.361 50 0 CDAAHM Cc1cc(C(=O)N2CC[C@H](c3cc(=O)[nH][n-]3)C2)ns1 ZINC000585130017 931018567 /nfs/dbraw/zinc/01/85/67/931018567.db2.gz FIHNACQMVJKDBR-QMMMGPOBSA-N -1 3 278.337 1.510 50 0 CDAAHM C[C@@H]1CCCC[C@@H]1N1CCN(C(=O)CC(=O)[O-])CC1 ZINC000601013395 345006244 /nfs/dbraw/zinc/00/62/44/345006244.db2.gz RMILJRWULBRQCT-NEPJUHHUSA-N -1 3 268.357 1.184 50 0 CDAAHM Cc1ccc(OC2CN(C(=O)c3cnc[n-]c3=O)C2)cc1 ZINC000584888061 349346292 /nfs/dbraw/zinc/34/62/92/349346292.db2.gz CJOQLXZRTVSFCG-UHFFFAOYSA-N -1 3 285.303 1.394 50 0 CDAAHM CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000001569748 355939995 /nfs/dbraw/zinc/93/99/95/355939995.db2.gz KFKWRHQBZQICHA-CHWSQXEVSA-N -1 3 278.352 1.172 50 0 endogenous,in-man CDAAHM Nc1cccc(Oc2ccc3c(c2)C(=O)[N-]C3=O)c1 ZINC000000455012 355912513 /nfs/dbraw/zinc/91/25/13/355912513.db2.gz WOVULQZBLMVUAG-UHFFFAOYSA-N -1 3 254.245 1.945 50 0 CDAAHM O=S(=O)([N-]CCCn1ccnc1)c1cccs1 ZINC000004386694 356029598 /nfs/dbraw/zinc/02/95/98/356029598.db2.gz VIYAJUVQAGUYER-UHFFFAOYSA-N -1 3 271.367 1.313 50 0 CDAAHM CC(=O)c1cccc(NC(=O)C[C@@H](C(=O)[O-])N(C)C)c1 ZINC000002698067 356096971 /nfs/dbraw/zinc/09/69/71/356096971.db2.gz OWGSPRJHKNKDFV-LBPRGKRZSA-N -1 3 278.308 1.233 50 0 CDAAHM CCN1CCn2c3ccc([N-]S(C)(=O)=O)cc3nc2C1 ZINC000013690939 356353474 /nfs/dbraw/zinc/35/34/74/356353474.db2.gz XBNFQYRQNIQLQD-UHFFFAOYSA-N -1 3 294.380 1.243 50 0 CDAAHM CS(=O)(=O)[N-]c1cnn(Cc2ccc(F)cc2)c1 ZINC000014222794 356380430 /nfs/dbraw/zinc/38/04/30/356380430.db2.gz GXPQKVCNCLDBRM-UHFFFAOYSA-N -1 3 269.301 1.442 50 0 CDAAHM O=S(=O)([N-]C[C@H]1CCCO1)c1ccc(Cl)cc1F ZINC000023993591 356650884 /nfs/dbraw/zinc/65/08/84/356650884.db2.gz VEKZOKGKYDZNQZ-SECBINFHSA-N -1 3 293.747 1.936 50 0 CDAAHM Cn1cc(C(=O)N2CCCc3cccc([O-])c32)ccc1=O ZINC000097048490 358114444 /nfs/dbraw/zinc/11/44/44/358114444.db2.gz UBRXSKQJIRDEOU-UHFFFAOYSA-N -1 3 284.315 1.684 50 0 CDAAHM O=C1C=C([O-])[C@@H](n2cncn2)[C@H](c2ccccc2)C1 ZINC000100007813 358817557 /nfs/dbraw/zinc/81/75/57/358817557.db2.gz HHERVNGKLVPCLC-JSGCOSHPSA-N -1 3 255.277 1.535 50 0 CDAAHM C[C@@H](NC(=O)c1cc2sccc2[nH]1)c1nc(=O)[n-][nH]1 ZINC000215068229 358872040 /nfs/dbraw/zinc/87/20/40/358872040.db2.gz VUTGRNJQBIEQGM-RXMQYKEDSA-N -1 3 277.309 1.132 50 0 CDAAHM O=C(c1[n-]c(=O)nc2ccccc21)N1CCSCC1 ZINC000426529484 360680644 /nfs/dbraw/zinc/68/06/44/360680644.db2.gz VBDXOKNUTUIWPV-UHFFFAOYSA-N -1 3 275.333 1.524 50 0 CDAAHM COc1cc(C(=O)[O-])cc(C(=O)N(C)CCN(C)C)c1 ZINC000426431713 360670023 /nfs/dbraw/zinc/67/00/23/360670023.db2.gz DBTJJGVKINAQRZ-UHFFFAOYSA-N -1 3 280.324 1.027 50 0 CDAAHM CO[C@H](C)CS(=O)(=O)[N-]c1cccc2c1CCO2 ZINC000252479907 367557531 /nfs/dbraw/zinc/55/75/31/367557531.db2.gz BPNGXNFQEMAVQL-SECBINFHSA-N -1 3 271.338 1.398 50 0 CDAAHM O=C(CNC(=O)c1ccccc1)Nc1ncccc1[O-] ZINC000012537952 368531147 /nfs/dbraw/zinc/53/11/47/368531147.db2.gz BZHGATYQTCASBW-UHFFFAOYSA-N -1 3 271.276 1.156 50 0 CDAAHM O=C(CCc1nc2ccccc2[nH]1)[N-]C1=NCCS1 ZINC000012539876 368552847 /nfs/dbraw/zinc/55/28/47/368552847.db2.gz IESNQPNXYZEFTO-UHFFFAOYSA-N -1 3 274.349 1.715 50 0 CDAAHM Cc1cc([O-])cc(C)c1S(=O)(=O)N1CCC(O)CC1 ZINC000230540166 368550539 /nfs/dbraw/zinc/55/05/39/368550539.db2.gz WEYANXDCCUQKHF-UHFFFAOYSA-N -1 3 285.365 1.154 50 0 CDAAHM O=C(CN1CCCCC1=O)Nc1cc(F)ccc1[O-] ZINC000096452111 375102769 /nfs/dbraw/zinc/10/27/69/375102769.db2.gz ZKLXVOQFJMQCRU-UHFFFAOYSA-N -1 3 266.272 1.482 50 0 CDAAHM Cn1cc(Br)c(C(=O)[N-]c2ccon2)n1 ZINC000028226353 375215818 /nfs/dbraw/zinc/21/58/18/375215818.db2.gz LFUBYGRFZRIYPR-UHFFFAOYSA-N -1 3 271.074 1.423 50 0 CDAAHM Cc1ccc(NC(=O)c2cc(=O)[n-]c(=O)[nH]2)c(C)c1 ZINC000002796683 375330008 /nfs/dbraw/zinc/33/00/08/375330008.db2.gz HUBZMSDSCUCRKV-UHFFFAOYSA-N -1 3 259.265 1.345 50 0 CDAAHM COc1cc2c(cc1OC)[C@H](CC(=O)[O-])NCC2 ZINC000002100942 286260539 /nfs/dbraw/zinc/26/05/39/286260539.db2.gz UEXHGUMUCVTSNK-JTQLQIEISA-N -1 3 251.282 1.365 50 0 biogenic CDAAHM c1cc(-c2nnc([N-]c3ccc4c(c3)OCCO4)o2)n[nH]1 ZINC000004632420 169991654 /nfs/dbraw/zinc/99/16/54/169991654.db2.gz YQNFLAQBFXOPOM-UHFFFAOYSA-N -1 3 285.263 1.975 50 0 CDAAHM C[C@H](OC(=O)c1ccc([O-])cc1)C(=O)NC1CCCC1 ZINC000005060987 170062660 /nfs/dbraw/zinc/06/26/60/170062660.db2.gz FTYJKVHVWIJIEJ-JTQLQIEISA-N -1 3 277.320 1.996 50 0 CDAAHM O=c1c2cn[nH]c2[n-]c(=S)n1Cc1ccccc1 ZINC000006557635 170213382 /nfs/dbraw/zinc/21/33/82/170213382.db2.gz AGXOVDKZBSUHJR-UHFFFAOYSA-N -1 3 258.306 1.830 50 0 CDAAHM COCC[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000008714900 170349022 /nfs/dbraw/zinc/34/90/22/170349022.db2.gz AKUXMIXXWGOZME-UHFFFAOYSA-N -1 3 284.164 1.918 50 0 CDAAHM CC[C@@H](C)NC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000009830106 170386206 /nfs/dbraw/zinc/38/62/06/170386206.db2.gz TVRHPPBAHCSWFK-SECBINFHSA-N -1 3 275.308 1.237 50 0 CDAAHM Cc1ccc(NC(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1C ZINC000020860562 171276520 /nfs/dbraw/zinc/27/65/20/171276520.db2.gz JVRCNMVBBWFRCC-UHFFFAOYSA-N -1 3 274.280 1.324 50 0 CDAAHM Cc1noc(C[N-]S(=O)(=O)Cc2ccc(F)cc2)n1 ZINC000044454542 175176822 /nfs/dbraw/zinc/17/68/22/175176822.db2.gz JQCCUZATJUTFRL-UHFFFAOYSA-N -1 3 285.300 1.137 50 0 CDAAHM CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(F)ccc32)CC1 ZINC000020677056 290055829 /nfs/dbraw/zinc/05/58/29/290055829.db2.gz YVYFTDHKPZAHPQ-AWEZNQCLSA-N -1 3 291.326 1.680 50 0 CDAAHM CNc1ncccc1CN1CCC(C)(C(=O)[O-])CC1 ZINC000534667743 328346236 /nfs/dbraw/zinc/34/62/36/328346236.db2.gz RLAUAYXGAOWVMN-UHFFFAOYSA-N -1 3 263.341 1.810 50 0 CDAAHM C[C@H]1C[C@@H](OC(=O)c2cc(-c3ccco3)n[n-]2)C(=O)O1 ZINC000084686080 483312501 /nfs/dbraw/zinc/31/25/01/483312501.db2.gz KCOFABIBKUSERF-WRWORJQWSA-N -1 3 276.248 1.531 50 0 CDAAHM C[C@H]1C[C@@H](OC(=O)c2cc(-c3ccco3)[n-]n2)C(=O)O1 ZINC000084686080 483312504 /nfs/dbraw/zinc/31/25/04/483312504.db2.gz KCOFABIBKUSERF-WRWORJQWSA-N -1 3 276.248 1.531 50 0 CDAAHM COC(=O)[C@@H](N)c1ccc([O-])c(Br)c1 ZINC000095639463 783823989 /nfs/dbraw/zinc/82/39/89/783823989.db2.gz GJDWQBHKMMKSHO-QMMMGPOBSA-N -1 3 260.087 1.328 50 0 CDAAHM C[C@@H](C(=O)N=c1[nH][n-]cc1C(=O)N(C)C)c1ccccc1 ZINC000585130721 931014656 /nfs/dbraw/zinc/01/46/56/931014656.db2.gz ABMAKWVENSGVBW-SNVBAGLBSA-N -1 3 286.335 1.276 50 0 CDAAHM COc1ncc([N-]S(=O)(=O)Cc2ccc(F)cc2)cn1 ZINC000585433207 932834419 /nfs/dbraw/zinc/83/44/19/932834419.db2.gz FDFJKTFIZBDCGB-UHFFFAOYSA-N -1 3 297.311 1.566 50 0 CDAAHM Cc1nn(C)c(C)c1CCC(=O)Nc1ncccc1[O-] ZINC000095946906 185038284 /nfs/dbraw/zinc/03/82/84/185038284.db2.gz KYZXLQCAHYKSDE-UHFFFAOYSA-N -1 3 274.324 1.709 50 0 CDAAHM Cc1noc(C)c1C[N-]S(=O)(=O)c1cccnc1 ZINC000095955391 185041552 /nfs/dbraw/zinc/04/15/52/185041552.db2.gz MPENLIGBYMAWHW-UHFFFAOYSA-N -1 3 267.310 1.165 50 0 CDAAHM Cc1ccc([O-])c(C(=O)N2CC[C@@H](C)S(=O)(=O)CC2)c1 ZINC000192324982 362602930 /nfs/dbraw/zinc/60/29/30/362602930.db2.gz ZHEDRFCTPQQOCT-LLVKDONJSA-N -1 3 297.376 1.350 50 0 CDAAHM Cc1ncc(C(=O)N[C@@H]2COC3(C2)CCCCC3)c(=O)[n-]1 ZINC000091706453 180230158 /nfs/dbraw/zinc/23/01/58/180230158.db2.gz DSCWWHCVBWAIRZ-NSHDSACASA-N -1 3 291.351 1.300 50 0 CDAAHM O=C(NCCc1cscn1)c1ccc2n[n-]nc2c1 ZINC000109885851 186277547 /nfs/dbraw/zinc/27/75/47/186277547.db2.gz IRSSZROIWCMQJA-UHFFFAOYSA-N -1 3 273.321 1.387 50 0 CDAAHM CC(C)S(=O)(=O)[N-]c1cnn(C[C@H]2CCCCO2)c1 ZINC000390828338 351373858 /nfs/dbraw/zinc/37/38/58/351373858.db2.gz QKIATAMHPYZDFP-GFCCVEGCSA-N -1 3 287.385 1.602 50 0 CDAAHM O=C([N-]C1=NCCS1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000000806832 355922169 /nfs/dbraw/zinc/92/21/69/355922169.db2.gz BKMNKEKUWCKREQ-SNVBAGLBSA-N -1 3 289.360 1.259 50 0 CDAAHM O=C(NCc1ccco1)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000013120496 356338689 /nfs/dbraw/zinc/33/86/89/356338689.db2.gz OXGAOIWBCASLSE-AWEZNQCLSA-N -1 3 286.287 1.795 50 0 CDAAHM Cc1nc(C)c(CC(=O)NC2CCCCC2)c(=O)[n-]1 ZINC000019937372 356517611 /nfs/dbraw/zinc/51/76/11/356517611.db2.gz XZVPOPSYADOHPB-UHFFFAOYSA-N -1 3 263.341 1.378 50 0 CDAAHM C[C@H]1CN(C)C[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000078899045 538477248 /nfs/dbraw/zinc/47/72/48/538477248.db2.gz YSGOWBYUNSKGGG-KWQFWETISA-N -1 3 290.335 1.193 50 0 CDAAHM COC(=O)c1[n-]nc2c1[C@@H](Cc1ccccc1)CC(=O)N2 ZINC000065424617 357540567 /nfs/dbraw/zinc/54/05/67/357540567.db2.gz IJIADTSAAAEEPZ-JTQLQIEISA-N -1 3 285.303 1.865 50 0 CDAAHM COC(=O)c1n[n-]c2c1[C@@H](Cc1ccccc1)CC(=O)N2 ZINC000065424617 357540568 /nfs/dbraw/zinc/54/05/68/357540568.db2.gz IJIADTSAAAEEPZ-JTQLQIEISA-N -1 3 285.303 1.865 50 0 CDAAHM CC1(C)[C@@H]2C[C@H]1C(CCNC(=O)c1c[n-]nn1)=CC2 ZINC000072126660 357826117 /nfs/dbraw/zinc/82/61/17/357826117.db2.gz GKZKMBWJPXMXEA-QWRGUYRKSA-N -1 3 260.341 1.917 50 0 CDAAHM CC1(C)[C@@H]2C[C@H]1C(CCNC(=O)c1cnn[n-]1)=CC2 ZINC000072126660 357826121 /nfs/dbraw/zinc/82/61/21/357826121.db2.gz GKZKMBWJPXMXEA-QWRGUYRKSA-N -1 3 260.341 1.917 50 0 CDAAHM CC1(C)[C@@H]2C[C@H]1C(CCNC(=O)c1cn[n-]n1)=CC2 ZINC000072126660 357826125 /nfs/dbraw/zinc/82/61/25/357826125.db2.gz GKZKMBWJPXMXEA-QWRGUYRKSA-N -1 3 260.341 1.917 50 0 CDAAHM CCOC([O-])=NC(=O)CSc1nc(C)c(C)c(C)n1 ZINC000003372875 358536059 /nfs/dbraw/zinc/53/60/59/358536059.db2.gz BLXXVWYLXNJKOP-UHFFFAOYSA-N -1 3 283.353 1.767 50 0 CDAAHM CCOC(=O)[N-]C(=O)CSc1nc(C)c(C)c(C)n1 ZINC000003372875 358536062 /nfs/dbraw/zinc/53/60/62/358536062.db2.gz BLXXVWYLXNJKOP-UHFFFAOYSA-N -1 3 283.353 1.767 50 0 CDAAHM Cc1cccc(CN2CCN(CCCC(=O)[O-])CC2)c1 ZINC000098134702 358659355 /nfs/dbraw/zinc/65/93/55/358659355.db2.gz WFXAKNYQTSNIIQ-UHFFFAOYSA-N -1 3 276.380 1.977 50 0 CDAAHM Cc1nnc(=O)[n-]c1SCC(=O)Nc1ccccc1 ZINC000015859730 364001327 /nfs/dbraw/zinc/00/13/27/364001327.db2.gz IOIBAJKQOYNBQG-UHFFFAOYSA-N -1 3 276.321 1.616 50 0 CDAAHM CC[C@H](CCO)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000089943285 366976294 /nfs/dbraw/zinc/97/62/94/366976294.db2.gz KLFHJWBWLUCBTJ-MRVPVSSYSA-N -1 3 279.308 1.404 50 0 CDAAHM Cc1cc(C)c(CNC(=O)c2ccccc2[O-])c(=O)[nH]1 ZINC000010458194 374369065 /nfs/dbraw/zinc/36/90/65/374369065.db2.gz FTUYCUQCXGPMDQ-UHFFFAOYSA-N -1 3 272.304 1.627 50 0 CDAAHM CC(C)OCC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000071770986 184575328 /nfs/dbraw/zinc/57/53/28/184575328.db2.gz AONJSROMRIGMBY-AWEZNQCLSA-N -1 3 262.309 1.536 50 0 CDAAHM C[C@@H](OC(=O)c1ccc(Cl)cc1[O-])C(=O)NC1CC1 ZINC000005101871 170066549 /nfs/dbraw/zinc/06/65/49/170066549.db2.gz MFRNREFFDYWNLD-SSDOTTSWSA-N -1 3 283.711 1.870 50 0 CDAAHM COc1ccc(F)cc1CN1CCC[C@@H]1C(=O)[O-] ZINC000006145863 170179302 /nfs/dbraw/zinc/17/93/02/170179302.db2.gz XWEGEDYOPOOJOY-LLVKDONJSA-N -1 3 253.273 1.883 50 0 CDAAHM CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[n-]c(=O)c32)cc1 ZINC000008995887 170360816 /nfs/dbraw/zinc/36/08/16/170360816.db2.gz YQATWVBMFVNQNN-LBPRGKRZSA-N -1 3 299.330 1.951 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccccc2)S1 ZINC000000051019 278086693 /nfs/dbraw/zinc/08/66/93/278086693.db2.gz TYZWEONFZGQVSK-NSHDSACASA-N -1 3 263.322 1.688 50 0 CDAAHM Cc1cc([N-]C(=O)c2cnn(-c3ccccc3)n2)no1 ZINC000009218762 280624270 /nfs/dbraw/zinc/62/42/70/280624270.db2.gz XGSYUWUSBWWPNO-UHFFFAOYSA-N -1 3 269.264 1.816 50 0 CDAAHM Cc1cc(C)nc(-c2nc3c([n-]2)CC(C)(C)CNC3=O)n1 ZINC000095355188 301260262 /nfs/dbraw/zinc/26/02/62/301260262.db2.gz OPDPWLXTDVKKQO-UHFFFAOYSA-N -1 3 285.351 1.796 50 0 CDAAHM Cc1cc(C)nc(-c2nc3c([n-]2)C(=O)NCC(C)(C)C3)n1 ZINC000095355188 301260263 /nfs/dbraw/zinc/26/02/63/301260263.db2.gz OPDPWLXTDVKKQO-UHFFFAOYSA-N -1 3 285.351 1.796 50 0 CDAAHM C[C@@H]1N(Cc2cnc(N(C)CC(=O)[O-])nc2)CCC1(C)C ZINC000534652508 328338177 /nfs/dbraw/zinc/33/81/77/328338177.db2.gz UQXTUDYJXJWNIB-NSHDSACASA-N -1 3 292.383 1.618 50 0 CDAAHM CCc1csc(C[N-]c2nnc(CNC)o2)n1 ZINC001772708645 1159443047 /nfs/dbraw/zinc/44/30/47/1159443047.db2.gz JWXRLTYAODVHHN-UHFFFAOYSA-N -1 3 253.331 1.420 50 0 CDAAHM CC[C@H](Cn1ccnc1)[N-]S(=O)(=O)c1c(C)noc1C ZINC000822640597 925643534 /nfs/dbraw/zinc/64/35/34/925643534.db2.gz NGHWCANZPWLFHW-LLVKDONJSA-N -1 3 298.368 1.245 50 0 CDAAHM CCc1cc(=O)[n-]c(-c2ccc(NC[C@H](C)CO)nc2)n1 ZINC000240321516 361746289 /nfs/dbraw/zinc/74/62/89/361746289.db2.gz DZZUNCMCRMZBHA-JTQLQIEISA-N -1 3 288.351 1.847 50 0 CDAAHM CC(C)c1ccc(C(=O)NCC2(CO)COC2)c([O-])c1 ZINC000269576534 190514640 /nfs/dbraw/zinc/51/46/40/190514640.db2.gz COZMBVRRFDKNRO-UHFFFAOYSA-N -1 3 279.336 1.254 50 0 CDAAHM CCOc1ccc(Cn2cc(F)c(=O)[n-]c2=O)cc1 ZINC000000341261 355905184 /nfs/dbraw/zinc/90/51/84/355905184.db2.gz VRJPZLPERPDQJD-UHFFFAOYSA-N -1 3 264.256 1.123 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2cccnc2)S1 ZINC000000201310 355895196 /nfs/dbraw/zinc/89/51/96/355895196.db2.gz JIMCLUSORBQODG-GFCCVEGCSA-N -1 3 278.337 1.257 50 0 CDAAHM O=C(Nc1ncccn1)c1c[n-]c2ccccc2c1=O ZINC000012421836 356299203 /nfs/dbraw/zinc/29/92/03/356299203.db2.gz MWEKNBXMDHNJSX-UHFFFAOYSA-N -1 3 266.260 1.570 50 0 CDAAHM O=C(Nc1ncccn1)c1cnc2ccccc2c1[O-] ZINC000012421836 356299205 /nfs/dbraw/zinc/29/92/05/356299205.db2.gz MWEKNBXMDHNJSX-UHFFFAOYSA-N -1 3 266.260 1.570 50 0 CDAAHM COc1cc(C(=S)N2CCOCC2)cc(OC)c1[O-] ZINC000013126574 356338142 /nfs/dbraw/zinc/33/81/42/356338142.db2.gz ALPABHREUMPPOX-UHFFFAOYSA-N -1 3 283.349 1.417 50 0 CDAAHM O=C([N-]C1=NCCS1)[C@@H]1Cc2cc(Cl)ccc2O1 ZINC000014129185 356375760 /nfs/dbraw/zinc/37/57/60/356375760.db2.gz KNKKRMBCCVIPCO-JTQLQIEISA-N -1 3 282.752 1.863 50 0 CDAAHM CCC[C@@H](C)C(=O)Nc1cccc2c1C(=O)[N-]C2=O ZINC000020096631 356525157 /nfs/dbraw/zinc/52/51/57/356525157.db2.gz YFCXOYDWZCUHLP-MRVPVSSYSA-N -1 3 260.293 1.945 50 0 CDAAHM CCC[C@H](C)C(=O)Nc1cccc2c1C(=O)[N-]C2=O ZINC000020096633 356525349 /nfs/dbraw/zinc/52/53/49/356525349.db2.gz YFCXOYDWZCUHLP-QMMMGPOBSA-N -1 3 260.293 1.945 50 0 CDAAHM O=C1OCC[C@H]1Sc1nc2ccccc2c(=O)[n-]1 ZINC000003984602 356816030 /nfs/dbraw/zinc/81/60/30/356816030.db2.gz DICBSOIWEMJUEY-SECBINFHSA-N -1 3 262.290 1.331 50 0 biogenic CDAAHM COc1ccc(Br)cc1Cc1nnn[n-]1 ZINC000049596675 357219515 /nfs/dbraw/zinc/21/95/15/357219515.db2.gz RJEFLZQZNLLQJY-UHFFFAOYSA-N -1 3 269.102 1.562 50 0 CDAAHM COc1ccc(Br)cc1Cc1nn[n-]n1 ZINC000049596675 357219518 /nfs/dbraw/zinc/21/95/18/357219518.db2.gz RJEFLZQZNLLQJY-UHFFFAOYSA-N -1 3 269.102 1.562 50 0 CDAAHM CN(Cc1cc(C(=O)[O-])nn1C)C1CCCCC1 ZINC000049582296 357219623 /nfs/dbraw/zinc/21/96/23/357219623.db2.gz ZOYBFNSGZHHHCE-UHFFFAOYSA-N -1 3 251.330 1.883 50 0 CDAAHM c1nc(C[N-]c2nnc(C3CC3)o2)nc2c1CCC2 ZINC000095360450 358684357 /nfs/dbraw/zinc/68/43/57/358684357.db2.gz QQDVKHFYTINVJJ-UHFFFAOYSA-N -1 3 257.297 1.838 50 0 CDAAHM COc1ccc([C@@H](C(=O)[O-])N(C)CCn2ccnc2)cn1 ZINC000095365643 358686247 /nfs/dbraw/zinc/68/62/47/358686247.db2.gz DQTFLZGGINCRLS-ZDUSSCGKSA-N -1 3 290.323 1.044 50 0 CDAAHM 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CDAAHM COc1cc([N-]S(=O)(=O)C[C@@H](C)OC)cc(Cl)n1 ZINC000585128799 1164214806 /nfs/dbraw/zinc/21/48/06/1164214806.db2.gz NVEGYCMEMVJKDH-SSDOTTSWSA-N -1 3 294.760 1.520 50 0 CDAAHM Cc1cc(N[C@@H](C)c2nnn[n-]2)nc(N2CCCCC2)n1 ZINC000032580931 697741755 /nfs/dbraw/zinc/74/17/55/697741755.db2.gz IGBAJMCSQKVYFL-JTQLQIEISA-N -1 3 288.359 1.462 50 0 CDAAHM Cc1cc(N[C@@H](C)c2nn[n-]n2)nc(N2CCCCC2)n1 ZINC000032580931 697741768 /nfs/dbraw/zinc/74/17/68/697741768.db2.gz IGBAJMCSQKVYFL-JTQLQIEISA-N -1 3 288.359 1.462 50 0 CDAAHM CCN([O-])C(=O)OCCNC(=O)Oc1ccc(OC)cc1 ZINC000003876683 698421212 /nfs/dbraw/zinc/42/12/12/698421212.db2.gz NREAJBRAXQSMKB-UHFFFAOYSA-N -1 3 298.295 1.631 50 0 CDAAHM O=c1cc(Cn2cnc3c(F)cccc3c2=O)nc[n-]1 ZINC000584904110 341994120 /nfs/dbraw/zinc/99/41/20/341994120.db2.gz FZHARMCLVMIJEP-UHFFFAOYSA-N -1 3 272.239 1.080 50 0 CDAAHM CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(C)cc1[O-] ZINC000095983342 185054046 /nfs/dbraw/zinc/05/40/46/185054046.db2.gz KWDXGNGZZAUEEM-ZYHUDNBSSA-N -1 3 251.326 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CCc1nc(SCC(=O)c2ccc([O-])cc2O)n[nH]1 ZINC000000787413 356813422 /nfs/dbraw/zinc/81/34/22/356813422.db2.gz NLYKKDAIKIIIKX-UHFFFAOYSA-N -1 3 279.321 1.753 50 0 CDAAHM CCC(=O)[C@H]1CCCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000195567750 358566222 /nfs/dbraw/zinc/56/62/22/358566222.db2.gz HWZQDZHGYGUMRS-CYBMUJFWSA-N -1 3 286.335 1.932 50 0 CDAAHM O=C([O-])c1cccc([C@@H]2CCCN(CCOCCO)C2)c1 ZINC000095364333 358685518 /nfs/dbraw/zinc/68/55/18/358685518.db2.gz PBWDZWAAQFTMJV-OAHLLOKOSA-N -1 3 293.363 1.573 50 0 CDAAHM CCOC(=O)C(Sc1nn(C)c(=S)s1)=C(C)[O-] ZINC000000530854 366535757 /nfs/dbraw/zinc/53/57/57/366535757.db2.gz GQSNIXNCAIINJT-ZCFIWIBFSA-N -1 3 292.407 1.824 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)CN(C(=O)CCCn1cccn1)C2 ZINC000426529377 360980880 /nfs/dbraw/zinc/98/08/80/360980880.db2.gz ORHNAWCQQAQHHG-UHFFFAOYSA-N -1 3 287.323 1.010 50 0 CDAAHM CNC(=O)c1cccc(NC(=O)c2ccc3n[n-]nc3c2)c1 ZINC000012544350 368685212 /nfs/dbraw/zinc/68/52/12/368685212.db2.gz HBDGDUVAFJPLTH-UHFFFAOYSA-N -1 3 295.302 1.570 50 0 CDAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccco1 ZINC000000098260 284320998 /nfs/dbraw/zinc/32/09/98/284320998.db2.gz CXMDDLQCXAEVJX-UHFFFAOYSA-N -1 3 256.217 1.416 50 0 CDAAHM Cc1nc(C)c(CC(=O)N[C@H](C)Cc2ccco2)c(=O)[n-]1 ZINC000031378489 375784802 /nfs/dbraw/zinc/78/48/02/375784802.db2.gz KLIMKDDALUGHLT-SECBINFHSA-N -1 3 289.335 1.270 50 0 CDAAHM Cc1nc(C)c(CC(=O)N[C@H](C)CCC(C)C)c(=O)[n-]1 ZINC000031272567 375770505 /nfs/dbraw/zinc/77/05/05/375770505.db2.gz SZUJXNYVJGDHCU-SNVBAGLBSA-N -1 3 279.384 1.870 50 0 CDAAHM CC(C)N1CCN(Cc2cnn(CCC(=O)[O-])c2)C[C@H]1C ZINC000097076773 390915744 /nfs/dbraw/zinc/91/57/44/390915744.db2.gz VGTNSXGIJYBUCQ-CYBMUJFWSA-N -1 3 294.399 1.272 50 0 CDAAHM O=S(=O)([N-]CC1(O)CCCC1)c1ccc(Cl)s1 ZINC000036110509 392050919 /nfs/dbraw/zinc/05/09/19/392050919.db2.gz JNQRAUWPNWXOBE-UHFFFAOYSA-N -1 3 295.813 1.985 50 0 CDAAHM COC(=O)c1ccc(C(=O)[N-]c2nccc(C)n2)o1 ZINC000194647914 392835923 /nfs/dbraw/zinc/83/59/23/392835923.db2.gz DIPFBRZOOMEAMN-UHFFFAOYSA-N -1 3 261.237 1.417 50 0 CDAAHM CCn1c(SCC(N)=O)nnc1-c1ccccc1[O-] ZINC000004806918 170019929 /nfs/dbraw/zinc/01/99/29/170019929.db2.gz IEIXHSPKSLOGKL-UHFFFAOYSA-N -1 3 278.337 1.248 50 0 CDAAHM O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc([O-])cc1 ZINC000006063403 170173146 /nfs/dbraw/zinc/17/31/46/170173146.db2.gz JADWMSVDDJFAPF-UHFFFAOYSA-N -1 3 297.266 1.803 50 0 CDAAHM CC(C)COc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000006134907 170178979 /nfs/dbraw/zinc/17/89/79/170178979.db2.gz SQBASRXDUFQZDU-CQSZACIVSA-N -1 3 262.309 1.776 50 0 CDAAHM CCCCCCOC(=O)CCc1c(C)nc(N)[n-]c1=O ZINC000008671312 170344880 /nfs/dbraw/zinc/34/48/80/170344880.db2.gz YBWQMFYVOKMLJC-UHFFFAOYSA-N -1 3 281.356 1.717 50 0 CDAAHM CC[C@@H](C)NC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000009830147 170386436 /nfs/dbraw/zinc/38/64/36/170386436.db2.gz BBTUDICPJTVOKN-SECBINFHSA-N -1 3 275.308 1.237 50 0 CDAAHM C[C@H]([N-]S(=O)(=O)c1cc(F)cc(F)c1)[C@H]1CCCO1 ZINC000028327720 171556687 /nfs/dbraw/zinc/55/66/87/171556687.db2.gz WYBLDCBBAVVWLE-QPUJVOFHSA-N -1 3 291.319 1.811 50 0 CDAAHM Cc1nc(-c2cccc(Cl)c2)[n-]c(=O)c1CCO ZINC000045956576 175389214 /nfs/dbraw/zinc/38/92/14/175389214.db2.gz UXFOFXXEIYPUNM-UHFFFAOYSA-N -1 3 264.712 1.934 50 0 CDAAHM C[N-]S(=O)(=O)c1cc(Br)ccc1F ZINC000076397711 177015268 /nfs/dbraw/zinc/01/52/68/177015268.db2.gz RYTARTKOOUYRSF-UHFFFAOYSA-N -1 3 268.107 1.496 50 0 CDAAHM CC1(C)Cc2nc3oc4c(nc[n-]c4=O)c3cc2CO1 ZINC000002127139 278399684 /nfs/dbraw/zinc/39/96/84/278399684.db2.gz YWDYVCDYDRRUOA-UHFFFAOYSA-N -1 3 271.276 1.916 50 0 biogenic CDAAHM CSC[C@H](C)C[N-]S(=O)(=O)c1cn(C(C)C)cn1 ZINC000095973685 185050383 /nfs/dbraw/zinc/05/03/83/185050383.db2.gz WZOSVTLNDLCSBK-SNVBAGLBSA-N -1 3 291.442 1.741 50 0 CDAAHM COC(=O)C[C@@H](c1ccco1)c1oc(C)cc(=O)c1[O-] ZINC000096114506 185100942 /nfs/dbraw/zinc/10/09/42/185100942.db2.gz ZJRWDYLZIVKLMJ-VIFPVBQESA-N -1 3 278.260 1.942 50 0 biogenic CDAAHM O=c1c2c(nc3cc(-c4ccccc4)[n-]n31)CCNC2 ZINC000097942094 342160001 /nfs/dbraw/zinc/16/00/01/342160001.db2.gz WXQDBWPLHRDUHC-UHFFFAOYSA-N -1 3 266.304 1.335 50 0 CDAAHM CCc1nc(NC(=O)c2cc(=O)c(OC)c[n-]2)sc1C ZINC000061722018 362096980 /nfs/dbraw/zinc/09/69/80/362096980.db2.gz UDBFOFUZIKVBMP-UHFFFAOYSA-N -1 3 293.348 1.963 50 0 CDAAHM COc1ccc2c(c1)[C@@H](Nc1nc([O-])cs1)CO2 ZINC000019925113 348745983 /nfs/dbraw/zinc/74/59/83/348745983.db2.gz RRBXAFVUYGNCRM-VIFPVBQESA-N -1 3 264.306 1.348 50 0 CDAAHM COc1cc([N-]S(=O)(=O)N(C)C)c(OC)cc1Cl ZINC000000068321 365999315 /nfs/dbraw/zinc/99/93/15/365999315.db2.gz VOTSGTOQHRDUEM-UHFFFAOYSA-N -1 3 294.760 1.576 50 0 CDAAHM Nc1nc([N-]C(=O)c2ccco2)nn1-c1ccccc1 ZINC000000085556 355885171 /nfs/dbraw/zinc/88/51/71/355885171.db2.gz RGYKBCNAIBCCGK-UHFFFAOYSA-N -1 3 269.264 1.695 50 0 CDAAHM CC[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000013938544 356366196 /nfs/dbraw/zinc/36/61/96/356366196.db2.gz WJJJCUWEUWPHDW-UHFFFAOYSA-N -1 3 270.173 1.809 50 0 CDAAHM CN1C(N)=NC(=O)C1=Cc1c([O-])ccc2ccccc21 ZINC000019843063 356509925 /nfs/dbraw/zinc/50/99/25/356509925.db2.gz KTBKLVFIXJVFQX-WQLSENKSSA-N -1 3 267.288 1.673 50 0 CDAAHM CS(=O)(=O)c1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000024983744 356664670 /nfs/dbraw/zinc/66/46/70/356664670.db2.gz KFDHXZOWFMJCAK-UHFFFAOYSA-N -1 3 292.316 1.443 50 0 CDAAHM CCOC(=O)[C@H]1C([O-])=CC(=O)C[C@@H]1CCC(C)(C)OC ZINC000100818891 356856679 /nfs/dbraw/zinc/85/66/79/356856679.db2.gz NUTOEECARYXNPK-GXFFZTMASA-N -1 3 284.352 1.919 50 0 CDAAHM CCOC(=O)[C@H]1C(=O)C=C([O-])C[C@@H]1CCC(C)(C)OC ZINC000100818891 356856681 /nfs/dbraw/zinc/85/66/81/356856681.db2.gz NUTOEECARYXNPK-GXFFZTMASA-N -1 3 284.352 1.919 50 0 CDAAHM CS(=O)(=O)[N-]c1ccc(-n2ncc3cccnc32)cn1 ZINC000065397867 357537137 /nfs/dbraw/zinc/53/71/37/357537137.db2.gz VFQSSVJNLPCZQF-UHFFFAOYSA-N -1 3 289.320 1.187 50 0 CDAAHM CC[C@@H](C(=O)[O-])N1CCN(Cc2cnc(C)s2)CC1 ZINC000191439308 358132713 /nfs/dbraw/zinc/13/27/13/358132713.db2.gz VVPOPYKOYKCXCX-LBPRGKRZSA-N -1 3 283.397 1.432 50 0 CDAAHM Cc1noc(C)c1CCCNC(=O)c1ccc2n[n-]nc2c1 ZINC000084803349 358244739 /nfs/dbraw/zinc/24/47/39/358244739.db2.gz NYYGQKHTDYCKFZ-UHFFFAOYSA-N -1 3 299.334 1.925 50 0 CDAAHM Cc1nc[nH]c1CNc1nc(N)nc(C)c1CCC(=O)[O-] ZINC000095365589 358686326 /nfs/dbraw/zinc/68/63/26/358686326.db2.gz AAAQRFKQPWQDHE-UHFFFAOYSA-N -1 3 290.327 1.028 50 0 CDAAHM CCn1ncnc1[N-]c1nc2c(s1)c(C)nn2C ZINC000095496513 358695362 /nfs/dbraw/zinc/69/53/62/358695362.db2.gz NAFHNPIJPYREQD-UHFFFAOYSA-N -1 3 263.330 1.693 50 0 CDAAHM O=C(c1ccc(F)c([O-])c1)N1CC(N2CCCCC2)C1 ZINC000220669113 359189707 /nfs/dbraw/zinc/18/97/07/359189707.db2.gz KWOCQHFCVOWCJR-UHFFFAOYSA-N -1 3 278.327 1.842 50 0 CDAAHM CC(C)C[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000248027500 360322210 /nfs/dbraw/zinc/32/22/10/360322210.db2.gz MRKQBLWNFTVVEI-SRVKXCTJSA-N -1 3 270.373 1.367 50 0 biogenic CDAAHM CCOC(=O)c1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000011903606 360417050 /nfs/dbraw/zinc/41/70/50/360417050.db2.gz ARTPFCIOQGNKRR-UHFFFAOYSA-N -1 3 260.253 1.085 50 0 CDAAHM CCCc1c(C)nc(N2CCN(CC)CC2)[n-]c1=O ZINC000006665428 360776464 /nfs/dbraw/zinc/77/64/64/360776464.db2.gz TVHOYXVJEKLNEM-UHFFFAOYSA-N -1 3 264.373 1.173 50 0 CDAAHM O=C([N-]n1cnc2ccccc2c1=O)c1cccc(F)c1 ZINC000012792603 360841245 /nfs/dbraw/zinc/84/12/45/360841245.db2.gz KUVPIVVEJCIZKM-UHFFFAOYSA-N -1 3 283.262 1.920 50 0 CDAAHM CC(=O)Nc1cccc(C(=O)Nc2ncccc2[O-])c1 ZINC000012528482 367708719 /nfs/dbraw/zinc/70/87/19/367708719.db2.gz QHXFJIIDZLDUPV-UHFFFAOYSA-N -1 3 271.276 1.998 50 0 CDAAHM C[C@H](NC(=O)c1ccc2n[n-]nc2c1)c1nc(C2CC2)no1 ZINC000299756681 372745589 /nfs/dbraw/zinc/74/55/89/372745589.db2.gz HHQDBTWZQMCFSZ-ZETCQYMHSA-N -1 3 298.306 1.709 50 0 CDAAHM CCc1cc(=O)[n-]c(Cn2nnc(-c3ccccc3)n2)n1 ZINC000089282883 376675918 /nfs/dbraw/zinc/67/59/18/376675918.db2.gz KDOGNGZFGIAIQX-UHFFFAOYSA-N -1 3 282.307 1.034 50 0 CDAAHM Cc1ccc([O-])c(C(=O)N2CCN(c3ncccn3)CC2)c1 ZINC000008776291 377323807 /nfs/dbraw/zinc/32/38/07/377323807.db2.gz OLEHRMIYUUHVFF-UHFFFAOYSA-N -1 3 298.346 1.453 50 0 CDAAHM Cn1c2ccccc2n(CC(=O)Nc2ncccc2[O-])c1=O ZINC000012755168 378768390 /nfs/dbraw/zinc/76/83/90/378768390.db2.gz XLVGHEQIOCLIFR-UHFFFAOYSA-N -1 3 298.302 1.079 50 0 CDAAHM O=C1[N-]c2cc(I)ccc2C1=O ZINC000005945548 296399742 /nfs/dbraw/zinc/39/97/42/296399742.db2.gz PHKAOEGXBSERHX-UHFFFAOYSA-N -1 3 273.029 1.426 50 0 CDAAHM Cc1cc(S(=O)(=O)[N-]C[C@H](C)O)c(Cl)cc1Cl ZINC000033582139 390397203 /nfs/dbraw/zinc/39/72/03/390397203.db2.gz ZSVWLNHUJVBDFI-ZETCQYMHSA-N -1 3 298.191 1.961 50 0 CDAAHM O=C(C=Cc1ccco1)Nc1[n-][nH]c(=O)c1-c1ccccc1 ZINC000104118494 397933950 /nfs/dbraw/zinc/93/39/50/397933950.db2.gz BUYORONHNBJPJC-CKXPSTMWSA-N -1 3 295.298 1.636 50 0 CDAAHM O=C(C=Cc1ccco1)Nc1[nH][n-]c(=O)c1-c1ccccc1 ZINC000104118494 397933953 /nfs/dbraw/zinc/93/39/53/397933953.db2.gz BUYORONHNBJPJC-CKXPSTMWSA-N -1 3 295.298 1.636 50 0 CDAAHM O=C([O-])[C@H](CC(=O)Nc1ccccc1)NCc1cccnc1 ZINC000004635307 169991650 /nfs/dbraw/zinc/99/16/50/169991650.db2.gz KFOHJFGKAWVKHY-AWEZNQCLSA-N -1 3 299.330 1.653 50 0 CDAAHM Cc1ccc2nsnc2c1NC(=O)c1nc[n-]n1 ZINC000005730674 170134302 /nfs/dbraw/zinc/13/43/02/170134302.db2.gz IOQXAQAFWPRZKC-UHFFFAOYSA-N -1 3 260.282 1.370 50 0 CDAAHM NC(=S)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000025185885 295200153 /nfs/dbraw/zinc/20/01/53/295200153.db2.gz CGTPEBJCRIOMLM-XNCJUZBTSA-N -1 3 267.276 1.343 50 0 CDAAHM COc1ccccc1[C@@H]1CC(=O)Nc2nc(C)[n-]c(=O)c21 ZINC000017027753 295386293 /nfs/dbraw/zinc/38/62/93/295386293.db2.gz KAFXPJWECMUYMR-JTQLQIEISA-N -1 3 285.303 1.561 50 0 CDAAHM CN1C[C@H](C(=O)[O-])[C@@]2(C1)CCc1ccccc1C2=O ZINC000665887158 483134892 /nfs/dbraw/zinc/13/48/92/483134892.db2.gz GKPIRPFNWLQJMF-DOMZBBRYSA-N -1 3 259.305 1.448 50 0 CDAAHM C[C@@H](CNCc1n[nH]c(=O)[n-]1)Cc1ccc2c(c1)OCO2 ZINC000952990516 678666560 /nfs/dbraw/zinc/66/65/60/678666560.db2.gz QTEBHFOLPPBIAF-SECBINFHSA-N -1 3 290.323 1.207 50 0 CDAAHM CN(C)Cc1cccc(-c2cnc(C(=O)[O-])nc2)c1 ZINC000675069853 539085074 /nfs/dbraw/zinc/08/50/74/539085074.db2.gz LEMYSXRWDGQECY-UHFFFAOYSA-N -1 3 257.293 1.903 50 0 CDAAHM COc1ccc(Cc2nc(C)c(CC(N)=O)c(=O)[n-]2)cc1 ZINC000004978025 342089076 /nfs/dbraw/zinc/08/90/76/342089076.db2.gz CFVPDHHAKAELRZ-UHFFFAOYSA-N -1 3 287.319 1.755 50 0 CDAAHM CC[C@H](NC(=O)c1ccc(C)cc1[O-])[C@H]1C[C@H](O)C1 ZINC000244715933 361858074 /nfs/dbraw/zinc/85/80/74/361858074.db2.gz LEZNOBJIJZKAIW-GVXVVHGQSA-N -1 3 263.337 1.980 50 0 CDAAHM CN(C)CC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002850394 355984871 /nfs/dbraw/zinc/98/48/71/355984871.db2.gz SWTCJHFPWQHHNL-UHFFFAOYSA-N -1 3 297.207 1.833 50 0 CDAAHM COc1ccccc1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937441 356517406 /nfs/dbraw/zinc/51/74/06/356517406.db2.gz SRNARUULHBGRTD-UHFFFAOYSA-N -1 3 287.319 1.577 50 0 CDAAHM O=C([N-]c1nc[nH]n1)c1csc(-c2ccco2)n1 ZINC000026258275 356689786 /nfs/dbraw/zinc/68/97/86/356689786.db2.gz XKJUFHPKRSVGIC-UHFFFAOYSA-N -1 3 261.266 1.774 50 0 CDAAHM C[C@@H]1CN(Cc2nc3c4ccccc4oc3c(=O)[n-]2)CCO1 ZINC000025836027 356683961 /nfs/dbraw/zinc/68/39/61/356683961.db2.gz LYGROMDKEFWILQ-SNVBAGLBSA-N -1 3 299.330 1.890 50 0 CDAAHM O=C1[N-]C(=O)[C@@H](c2ccccc2OC(F)(F)F)N1 ZINC000032627907 356783709 /nfs/dbraw/zinc/78/37/09/356783709.db2.gz CZTRXHWGYJHPJB-SSDOTTSWSA-N -1 3 260.171 1.466 50 0 CDAAHM O=C(CCc1n[n-]c(=S)[nH]c1=O)Nc1ccc(F)cc1 ZINC000011332497 358246764 /nfs/dbraw/zinc/24/67/64/358246764.db2.gz WRYICEGFLQKWQS-UHFFFAOYSA-N -1 3 294.311 1.538 50 0 CDAAHM O=C([O-])[C@H]1CC(=O)N([C@@H]2CCN(Cc3ccccc3)C2)C1 ZINC000101641354 358856318 /nfs/dbraw/zinc/85/63/18/358856318.db2.gz AGYJQUSIUIKEKD-UONOGXRCSA-N -1 3 288.347 1.194 50 0 CDAAHM CC(C)COC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000000116829 359114543 /nfs/dbraw/zinc/11/45/43/359114543.db2.gz FYSAURHXTGAFFI-UHFFFAOYSA-N -1 3 290.319 1.691 50 0 CDAAHM CCOc1ccc(OCc2nc(CN)cc(=O)[n-]2)cc1 ZINC000023380307 359114827 /nfs/dbraw/zinc/11/48/27/359114827.db2.gz LFBGSWGLGVZFEF-UHFFFAOYSA-N -1 3 275.308 1.206 50 0 CDAAHM Cc1[n-][nH]c(=O)c1CCNC(=O)Nc1ccccc1F ZINC000101143319 359505027 /nfs/dbraw/zinc/50/50/27/359505027.db2.gz SQUZNNXLLBTALI-VIFPVBQESA-N -1 3 278.287 1.459 50 0 CDAAHM CN(C)c1ccc(C(=O)N2CCc3nc[n-]c(=O)c3C2)cc1 ZINC000179096017 189168934 /nfs/dbraw/zinc/16/89/34/189168934.db2.gz MCQBJNWRFLETAH-UHFFFAOYSA-N -1 3 298.346 1.034 50 0 CDAAHM CCc1nocc1CN(C)[C@H](C)C(=O)[N-]c1cc(C)no1 ZINC000293528989 370673603 /nfs/dbraw/zinc/67/36/03/370673603.db2.gz WSPMVUBFJUAYLU-SNVBAGLBSA-N -1 3 292.339 1.992 50 0 CDAAHM Cc1csc(C(=O)N2CC[C@H](n3c([O-])coc3=O)C2)c1 ZINC000225699010 367759385 /nfs/dbraw/zinc/75/93/85/367759385.db2.gz AGXNOUPIHGKCRK-VIFPVBQESA-N -1 3 294.332 1.250 50 0 CDAAHM C[C@@H](CNC(=O)c1ccc(O)cc1[O-])Cn1ccnc1 ZINC000097236770 375156414 /nfs/dbraw/zinc/15/64/14/375156414.db2.gz UNGCMUDXJMLLBF-JTQLQIEISA-N -1 3 275.308 1.360 50 0 CDAAHM CC(C)(CN1CCCC1)[N-]S(=O)(=O)c1cccs1 ZINC000003184649 375577711 /nfs/dbraw/zinc/57/77/11/375577711.db2.gz AWMDQOXOSUBORX-UHFFFAOYSA-N -1 3 288.438 1.901 50 0 CDAAHM CC(C)(C)NC(=O)COC(=O)c1ccc([O-])cc1 ZINC000003311964 375639369 /nfs/dbraw/zinc/63/93/69/375639369.db2.gz CZBUKWHFBZCSMZ-UHFFFAOYSA-N -1 3 251.282 1.464 50 0 CDAAHM CN1CCN(Cc2ccc(Cl)cc2)C[C@H]1C(=O)[O-] ZINC000244840342 376023679 /nfs/dbraw/zinc/02/36/79/376023679.db2.gz ULHAKBRPYJWTKI-LBPRGKRZSA-N -1 3 268.744 1.541 50 0 CDAAHM CCn1cncc1CN1CCC(c2cc(=O)[n-]cn2)CC1 ZINC000067743263 377234663 /nfs/dbraw/zinc/23/46/63/377234663.db2.gz BEZGHMGPCABMEL-UHFFFAOYSA-N -1 3 287.367 1.366 50 0 CDAAHM C[C@@H]1CN(CC(=O)[O-])C[C@H](c2ccc(F)cc2)O1 ZINC000266047836 190226462 /nfs/dbraw/zinc/22/64/62/190226462.db2.gz YAPUTKYUJBCMSS-BXKDBHETSA-N -1 3 253.273 1.672 50 0 CDAAHM CCOCCN1C[C@H](C(=O)[O-])[C@@H](C(F)(F)F)C1 ZINC000229756185 286091855 /nfs/dbraw/zinc/09/18/55/286091855.db2.gz VWKJBJKCLHPFLX-YUMQZZPRSA-N -1 3 255.236 1.218 50 0 CDAAHM CCCC(=O)c1c(O)c(CCO)c([O-])cc1OC ZINC000005819671 170144197 /nfs/dbraw/zinc/14/41/97/170144197.db2.gz PTBQWWHUOMDVFS-UHFFFAOYSA-N -1 3 254.282 1.624 50 0 biogenic,in-vitro CDAAHM O=S(=O)([N-]Cc1ccncc1)c1ccc(F)c(F)c1 ZINC000006052806 170172567 /nfs/dbraw/zinc/17/25/67/170172567.db2.gz 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CCC[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1C(=O)[O-] ZINC000091644055 180214758 /nfs/dbraw/zinc/21/47/58/180214758.db2.gz FAUJIFJSAOVHHK-ZIAGYGMSSA-N -1 3 296.411 1.822 50 0 CDAAHM O=C(c1ncccc1[O-])N1CC[C@@H](N2CCCCC2)C1 ZINC000110325619 186291341 /nfs/dbraw/zinc/29/13/41/186291341.db2.gz IUCPGPQRJUBBGT-GFCCVEGCSA-N -1 3 275.352 1.488 50 0 CDAAHM O=C(CN1CCCCCC1=O)Nc1ccccc1[O-] ZINC000012862031 363235509 /nfs/dbraw/zinc/23/55/09/363235509.db2.gz BHTVYUJCQFIJOZ-UHFFFAOYSA-N -1 3 262.309 1.733 50 0 CDAAHM Cc1cc(=O)[n-]c(N2CCN(c3ccccc3F)CC2)n1 ZINC000004386653 356029242 /nfs/dbraw/zinc/02/92/42/356029242.db2.gz QAKYQTSWRRAETC-UHFFFAOYSA-N -1 3 288.326 1.544 50 0 CDAAHM CCCCCCc1c(C)nc(N2CCN(C)CC2)[n-]c1=O ZINC000009303511 356217937 /nfs/dbraw/zinc/21/79/37/356217937.db2.gz ZDDZUIFKLVUZNA-UHFFFAOYSA-N -1 3 292.427 1.953 50 0 CDAAHM CC(C)C1OC([N-]C(=O)Nc2ccc(F)cc2)=NC1=O ZINC000014196586 356379145 /nfs/dbraw/zinc/37/91/45/356379145.db2.gz QUAFTLJQAWWHKX-JTQLQIEISA-N -1 3 279.271 1.885 50 0 CDAAHM C[C@H]1SC([N-]C(=O)COc2ccccc2)=NC1=O ZINC000017028991 356451811 /nfs/dbraw/zinc/45/18/11/356451811.db2.gz WHUJJIXJIJPSLT-MRVPVSSYSA-N -1 3 264.306 1.200 50 0 CDAAHM COCC[N-]S(=O)(=O)c1ccc(-c2n[nH]c(C)c2C)o1 ZINC000033262035 538428664 /nfs/dbraw/zinc/42/86/64/538428664.db2.gz OEYFMLFCSXSJEN-UHFFFAOYSA-N -1 3 299.352 1.211 50 0 CDAAHM CCO[N-]C(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 ZINC000022875391 356622877 /nfs/dbraw/zinc/62/28/77/356622877.db2.gz BEJDRSFZJMVHGZ-JTQLQIEISA-N -1 3 266.297 1.200 50 0 CDAAHM CC(C)(C)n1cc(S(=O)(=O)c2ccccc2)[n-]c1=O ZINC000013597117 357191924 /nfs/dbraw/zinc/19/19/24/357191924.db2.gz ALFRCHMXCHECMZ-UHFFFAOYSA-N -1 3 280.349 1.764 50 0 CDAAHM CN(Cc1cc(C(=O)[O-])n(C)n1)C1CCCCC1 ZINC000049582293 357219848 /nfs/dbraw/zinc/21/98/48/357219848.db2.gz KGSFSMQCQHOHJQ-UHFFFAOYSA-N -1 3 251.330 1.883 50 0 CDAAHM COc1cc(-c2nc([C@@H]3CCOC3)no2)ccc1[O-] ZINC000087810145 357323498 /nfs/dbraw/zinc/32/34/98/357323498.db2.gz AFJFQSOAXOBYOL-SECBINFHSA-N -1 3 262.265 1.955 50 0 CDAAHM CC(=O)c1ccc(F)cc1[N-]S(=O)(=O)N(C)C ZINC000097371485 358209967 /nfs/dbraw/zinc/20/99/67/358209967.db2.gz ZRPPBSRFBTWZRZ-UHFFFAOYSA-N -1 3 260.290 1.247 50 0 CDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CC(C)C ZINC000012861880 366408476 /nfs/dbraw/zinc/40/84/76/366408476.db2.gz OXCGEAWSMDLTFK-UHFFFAOYSA-N -1 3 277.367 1.469 50 0 CDAAHM CCOC(=O)c1nnc2cc(Br)c[n-]c1-2 ZINC000089219764 358397026 /nfs/dbraw/zinc/39/70/26/358397026.db2.gz XQXVIARYOPRUQD-UHFFFAOYSA-N -1 3 270.086 1.897 50 0 CDAAHM CCOC(=O)c1n[n-]c2cc(Br)cnc21 ZINC000089219764 358397029 /nfs/dbraw/zinc/39/70/29/358397029.db2.gz XQXVIARYOPRUQD-UHFFFAOYSA-N -1 3 270.086 1.897 50 0 CDAAHM CCOC(=O)c1[n-]nc2cc(Br)cnc21 ZINC000089219764 358397033 /nfs/dbraw/zinc/39/70/33/358397033.db2.gz XQXVIARYOPRUQD-UHFFFAOYSA-N -1 3 270.086 1.897 50 0 CDAAHM Cn1ncc2c1ncc(C(=O)NCC1(C3CC3)CC1)c2[O-] ZINC000119421197 358554377 /nfs/dbraw/zinc/55/43/77/358554377.db2.gz KDRMBOINJLUEIF-UHFFFAOYSA-N -1 3 286.335 1.594 50 0 CDAAHM CCOC(=O)C(OC(=O)c1ccccc1)=C(C)[O-] 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ZINC000012545446 368713121 /nfs/dbraw/zinc/71/31/21/368713121.db2.gz FLLKLLSDUJSHPG-UHFFFAOYSA-N -1 3 258.277 1.977 50 0 CDAAHM Cc1nc(C(=O)N2CCc3c(nc[n-]c3=O)C2)c(C)s1 ZINC000299761291 372747441 /nfs/dbraw/zinc/74/74/41/372747441.db2.gz IMYMASJCXHIUPY-UHFFFAOYSA-N -1 3 290.348 1.454 50 0 CDAAHM COc1cccc(C(=O)Nc2n[n-]c([C@H]3CCCO3)n2)c1 ZINC000095478693 374970100 /nfs/dbraw/zinc/97/01/00/374970100.db2.gz LIZSBUMANBQQKI-LLVKDONJSA-N -1 3 288.307 1.917 50 0 CDAAHM COc1ccc(C(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)cc1 ZINC000095474004 374967477 /nfs/dbraw/zinc/96/74/77/374967477.db2.gz BNYJHVPMWKKMLZ-NSHDSACASA-N -1 3 288.307 1.917 50 0 CDAAHM O=C(Nc1ncc[nH]1)c1[n-]nc2c1COc1ccccc1-2 ZINC000096224177 375063233 /nfs/dbraw/zinc/06/32/33/375063233.db2.gz FJMFCHBUECLWHF-UHFFFAOYSA-N -1 3 281.275 1.366 50 0 CDAAHM CC(C)(C)C(=O)NCC(=O)Nc1ccc([O-])cc1F ZINC000097236994 375157243 /nfs/dbraw/zinc/15/72/43/375157243.db2.gz ABOHSQXZFLHZJE-UHFFFAOYSA-N -1 3 268.288 1.632 50 0 CDAAHM 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ZINC000005938796 170158981 /nfs/dbraw/zinc/15/89/81/170158981.db2.gz URGZYZLVJPCQEZ-NSHDSACASA-N -1 3 291.307 1.754 50 0 CDAAHM Cc1c(Cl)cccc1NC(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000008599753 170342078 /nfs/dbraw/zinc/34/20/78/170342078.db2.gz CZFYNDAULPOHCI-UHFFFAOYSA-N -1 3 294.698 1.669 50 0 CDAAHM CCOC(=O)c1ccc(Cc2sc(N)nc2[O-])cc1 ZINC000009331604 170372203 /nfs/dbraw/zinc/37/22/03/170372203.db2.gz DKQDNVYOYSRAJL-SNVBAGLBSA-N -1 3 278.333 1.363 50 0 CDAAHM CCn1c(=O)[n-]c(=O)c2c(-c3ccco3)ccnc21 ZINC000010157262 170399136 /nfs/dbraw/zinc/39/91/36/170399136.db2.gz LCCQWFDPVXMJIH-UHFFFAOYSA-N -1 3 257.249 1.365 50 0 CDAAHM CC[C@@H](C)NC(=O)CSc1n[n-]c([C@H]2CCCO2)n1 ZINC000022543783 171390877 /nfs/dbraw/zinc/39/08/77/171390877.db2.gz PXEBYKCEOFTKNW-RKDXNWHRSA-N -1 3 284.385 1.663 50 0 CDAAHM Cc1cccc([N-]S(=O)(=O)c2cccnc2NN)c1 ZINC000035358282 172148582 /nfs/dbraw/zinc/14/85/82/172148582.db2.gz SIBJDUSNOCJZBU-UHFFFAOYSA-N -1 3 278.337 1.476 50 0 CDAAHM O=C(NCCSc1nc2ccccc2o1)c1c[n-]nn1 ZINC000072151051 176327556 /nfs/dbraw/zinc/32/75/56/176327556.db2.gz ICYKMIVQISXRSC-UHFFFAOYSA-N -1 3 289.320 1.468 50 0 CDAAHM O=C(NCCSc1nc2ccccc2o1)c1cnn[n-]1 ZINC000072151051 176327557 /nfs/dbraw/zinc/32/75/57/176327557.db2.gz ICYKMIVQISXRSC-UHFFFAOYSA-N -1 3 289.320 1.468 50 0 CDAAHM O=C(NCCSc1nc2ccccc2o1)c1cn[n-]n1 ZINC000072151051 176327558 /nfs/dbraw/zinc/32/75/58/176327558.db2.gz ICYKMIVQISXRSC-UHFFFAOYSA-N -1 3 289.320 1.468 50 0 CDAAHM C[C@@H](O)CN1CCN(C(=O)c2cc(F)ccc2[O-])[C@@H](C)C1 ZINC000194028066 278399663 /nfs/dbraw/zinc/39/96/63/278399663.db2.gz ICEYBNKSRGRAGH-WDEREUQCSA-N -1 3 296.342 1.058 50 0 CDAAHM CC1(C)CN(C(=O)c2cc(F)c([O-])c(F)c2)CCN1 ZINC000097140489 281218576 /nfs/dbraw/zinc/21/85/76/281218576.db2.gz DSRUAMZFCWNHKT-UHFFFAOYSA-N -1 3 270.279 1.494 50 0 CDAAHM CCc1nc(S(=O)(=O)[N-][C@H](C)c2nc(C)c[nH]2)c[nH]1 ZINC000534576638 328310148 /nfs/dbraw/zinc/31/01/48/328310148.db2.gz CTAQVEZKHBVOMY-MRVPVSSYSA-N -1 3 283.357 1.043 50 0 CDAAHM Cn1ccc2cc(CN3CCN(CC(=O)[O-])CC3)ccc21 ZINC001704352986 1177699238 /nfs/dbraw/zinc/69/92/38/1177699238.db2.gz ICHIWDNKYJIESR-UHFFFAOYSA-N -1 3 287.363 1.381 50 0 CDAAHM O=C1[N-]C(=O)/C(=C\c2csnn2)c2ccccc21 ZINC000103499669 728838860 /nfs/dbraw/zinc/83/88/60/728838860.db2.gz AXIPPRJFRKLPQA-YHYXMXQVSA-N -1 3 257.274 1.349 50 0 CDAAHM O=c1[n-]c(C2CC2)ncc1-c1ncnn1CC(F)(F)F ZINC000952872106 910425183 /nfs/dbraw/zinc/42/51/83/910425183.db2.gz JTVINBUJMKNCJV-UHFFFAOYSA-N -1 3 285.229 1.880 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cccnc2)S1 ZINC000000447956 361988832 /nfs/dbraw/zinc/98/88/32/361988832.db2.gz SAHOYASMQQJYDN-JTQLQIEISA-N -1 3 264.310 1.083 50 0 CDAAHM Cc1ccc([C@](O)(Cc2nnn[n-]2)C(F)(F)F)o1 ZINC000095213191 343658704 /nfs/dbraw/zinc/65/87/04/343658704.db2.gz IBFZJALQIORVJD-MRVPVSSYSA-N -1 3 262.191 1.094 50 0 CDAAHM Cc1ccc([C@](O)(Cc2nn[n-]n2)C(F)(F)F)o1 ZINC000095213191 343658705 /nfs/dbraw/zinc/65/87/05/343658705.db2.gz IBFZJALQIORVJD-MRVPVSSYSA-N -1 3 262.191 1.094 50 0 CDAAHM Cc1nn(C)c(C)c1CNCc1nc(C)ccc1[O-] ZINC000112716934 366126269 /nfs/dbraw/zinc/12/62/69/366126269.db2.gz HRYDIQYUWWKMLB-UHFFFAOYSA-N -1 3 260.341 1.736 50 0 CDAAHM CCn1nnc([N-]C(=O)c2ccc(Br)o2)n1 ZINC000000612920 355919188 /nfs/dbraw/zinc/91/91/88/355919188.db2.gz MOULPPMPQMKHSX-UHFFFAOYSA-N -1 3 286.089 1.301 50 0 CDAAHM O=S(=O)(NCc1cccs1)Oc1ccccc1[O-] ZINC000003104242 355993771 /nfs/dbraw/zinc/99/37/71/355993771.db2.gz ZJJOMVARJNLLMW-UHFFFAOYSA-N -1 3 285.346 1.867 50 0 CDAAHM CCCOc1cccc(C(=O)Nc2c[nH]c(=O)[n-]c2=O)c1 ZINC000004118179 356019583 /nfs/dbraw/zinc/01/95/83/356019583.db2.gz BKLLMGYDJNLXGI-UHFFFAOYSA-N -1 3 289.291 1.104 50 0 CDAAHM Cc1nn(C)c(C)c1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000012357860 356294934 /nfs/dbraw/zinc/29/49/34/356294934.db2.gz FNGRNZUAQOUBHP-LLVKDONJSA-N -1 3 251.330 1.334 50 0 CDAAHM O=C([N-]C1=NCCS1)[C@H]1Cc2cc(Cl)ccc2O1 ZINC000014129184 356375825 /nfs/dbraw/zinc/37/58/25/356375825.db2.gz KNKKRMBCCVIPCO-SNVBAGLBSA-N -1 3 282.752 1.863 50 0 CDAAHM Cc1ccc(NC(=O)Cc2c(C)nc(C)[n-]c2=O)cc1 ZINC000019937399 356517362 /nfs/dbraw/zinc/51/73/62/356517362.db2.gz YFNHYBRXGYOKAM-UHFFFAOYSA-N -1 3 271.320 1.876 50 0 CDAAHM O=C(Nc1ncccc1[O-])C1CCN(c2cnccn2)CC1 ZINC000028869169 356727446 /nfs/dbraw/zinc/72/74/46/356727446.db2.gz RVABXHTWBAOZMK-UHFFFAOYSA-N -1 3 299.334 1.432 50 0 CDAAHM O=C(Nc1c([O-])cccc1Cl)[C@@H]1CCCC(=O)N1 ZINC000643611035 356876013 /nfs/dbraw/zinc/87/60/13/356876013.db2.gz UZSDZDZJXFUIFX-QMMMGPOBSA-N -1 3 268.700 1.653 50 0 CDAAHM Cc1nc([C@@H](NC(=O)c2ncccc2[O-])C(C)C)n[nH]1 ZINC000097102426 357972238 /nfs/dbraw/zinc/97/22/38/357972238.db2.gz ZVQLXRSLLHUNQL-JTQLQIEISA-N -1 3 275.312 1.341 50 0 CDAAHM O=C([O-])c1ccc(CN2CCCC[C@H]2CCO)nc1 ZINC000094762117 363595953 /nfs/dbraw/zinc/59/59/53/363595953.db2.gz RXFZTYUDOUBFQP-ZDUSSCGKSA-N -1 3 264.325 1.517 50 0 CDAAHM COc1cccc(N2CCN(CCCC(=O)[O-])CC2)c1 ZINC000020433409 358428093 /nfs/dbraw/zinc/42/80/93/358428093.db2.gz WRCXKDHBZDMZCN-UHFFFAOYSA-N -1 3 278.352 1.682 50 0 CDAAHM CCNc1nc(NCC)nc(SC(C(C)=O)=C(C)[O-])n1 ZINC000101368293 358843967 /nfs/dbraw/zinc/84/39/67/358843967.db2.gz OSYBCDUQGDUDNH-UHFFFAOYSA-N -1 3 297.384 1.374 50 0 CDAAHM O=C(CC1CCCC1)N1CCC(n2c([O-])coc2=O)CC1 ZINC000252485359 367568988 /nfs/dbraw/zinc/56/89/88/367568988.db2.gz GSDPJIUYJUCGJI-UHFFFAOYSA-N -1 3 294.351 1.537 50 0 CDAAHM O=S(=O)([N-]C[C@@H](O)c1ccoc1)c1ccccc1F ZINC000075171795 367972357 /nfs/dbraw/zinc/97/23/57/367972357.db2.gz ZHYFKNTZWCMCJN-LLVKDONJSA-N -1 3 285.296 1.431 50 0 CDAAHM O=S(=O)([N-]CCn1ccn2nccc12)c1cccs1 ZINC000206745884 374199222 /nfs/dbraw/zinc/19/92/22/374199222.db2.gz BZOZICDCHVSEML-UHFFFAOYSA-N -1 3 296.377 1.176 50 0 CDAAHM COCc1nc(NC(=O)CCn2c(C)ccc2C)n[n-]1 ZINC000253414486 374199435 /nfs/dbraw/zinc/19/94/35/374199435.db2.gz XPYLGSYCUQWWRS-UHFFFAOYSA-N -1 3 277.328 1.398 50 0 CDAAHM O=S(=O)([N-][C@H](CO)c1ccco1)N1CCCCCC1 ZINC000095433307 374933982 /nfs/dbraw/zinc/93/39/82/374933982.db2.gz PGKKPDVGUPMUGA-LLVKDONJSA-N -1 3 288.369 1.023 50 0 CDAAHM Cc1nc(C)c(CC(=O)Nc2nccs2)c(=O)[n-]1 ZINC000031208181 375758768 /nfs/dbraw/zinc/75/87/68/375758768.db2.gz COYNONOGAIJAJR-UHFFFAOYSA-N -1 3 264.310 1.024 50 0 CDAAHM Fc1ccc2oc(N3CCC[C@H](c4nnn[n-]4)C3)nc2c1 ZINC000095944839 393154065 /nfs/dbraw/zinc/15/40/65/393154065.db2.gz NZMYCZGWLACLEI-QMMMGPOBSA-N -1 3 288.286 1.864 50 0 CDAAHM Fc1ccc2oc(N3CCC[C@H](c4nn[n-]n4)C3)nc2c1 ZINC000095944839 393154074 /nfs/dbraw/zinc/15/40/74/393154074.db2.gz NZMYCZGWLACLEI-QMMMGPOBSA-N -1 3 288.286 1.864 50 0 CDAAHM COc1ccc(-c2nnc(C(F)(F)F)[n-]2)c(OC)n1 ZINC000096131281 286264352 /nfs/dbraw/zinc/26/43/52/286264352.db2.gz QHUSKISCJCBPIS-UHFFFAOYSA-N -1 3 274.202 1.903 50 0 CDAAHM COc1ccc(-c2nc(C(F)(F)F)n[n-]2)c(OC)n1 ZINC000096131281 286264355 /nfs/dbraw/zinc/26/43/55/286264355.db2.gz QHUSKISCJCBPIS-UHFFFAOYSA-N -1 3 274.202 1.903 50 0 CDAAHM COc1ccc(-c2n[n-]c(C(F)(F)F)n2)c(OC)n1 ZINC000096131281 286264358 /nfs/dbraw/zinc/26/43/58/286264358.db2.gz QHUSKISCJCBPIS-UHFFFAOYSA-N -1 3 274.202 1.903 50 0 CDAAHM CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004763166 170013497 /nfs/dbraw/zinc/01/34/97/170013497.db2.gz FHUFGHYKLWTDAP-OLZOCXBDSA-N -1 3 278.352 1.316 50 0 CDAAHM O=S(=O)(Cc1cccc(C(F)(F)F)c1)c1nnc[n-]1 ZINC000005762937 170138624 /nfs/dbraw/zinc/13/86/24/170138624.db2.gz OWWQGDZHHQEVKA-UHFFFAOYSA-N -1 3 291.254 1.797 50 0 CDAAHM O=C1O[C@H](c2oc(CO)cc(=O)c2[O-])c2ccccc21 ZINC000006624176 170219717 /nfs/dbraw/zinc/21/97/17/170219717.db2.gz GUXRDSNGWRRMGD-LBPRGKRZSA-N -1 3 274.228 1.098 50 0 biogenic CDAAHM O=C(COc1ccccc1)Nc1cccc(-c2nnn[n-]2)c1 ZINC000006700108 170228614 /nfs/dbraw/zinc/22/86/14/170228614.db2.gz SPSXAXFIGLSDLH-UHFFFAOYSA-N -1 3 295.302 1.884 50 0 CDAAHM O=C(COc1ccccc1)Nc1cccc(-c2nn[n-]n2)c1 ZINC000006700108 170228616 /nfs/dbraw/zinc/22/86/16/170228616.db2.gz SPSXAXFIGLSDLH-UHFFFAOYSA-N -1 3 295.302 1.884 50 0 CDAAHM Cc1cccc(O[C@@H](C)C(=O)[N-]C2=NCCS2)c1 ZINC000007758952 170300750 /nfs/dbraw/zinc/30/07/50/170300750.db2.gz OGNYUPNEVGUADA-JTQLQIEISA-N -1 3 264.350 1.981 50 0 CDAAHM Cc1nnc(S[C@H](C)C(=O)[N-]C2=NCCS2)s1 ZINC000009095988 170363460 /nfs/dbraw/zinc/36/34/60/170363460.db2.gz UITQUGYGPZMEHJ-RXMQYKEDSA-N -1 3 288.423 1.546 50 0 CDAAHM O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccccc1[O-] ZINC000009153949 170364844 /nfs/dbraw/zinc/36/48/44/170364844.db2.gz HBZLVKGRHFIFGX-UHFFFAOYSA-N -1 3 295.298 1.810 50 0 CDAAHM CC[C@H](C)NC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000009830107 170386306 /nfs/dbraw/zinc/38/63/06/170386306.db2.gz TVRHPPBAHCSWFK-VIFPVBQESA-N -1 3 275.308 1.237 50 0 CDAAHM Cn1cnc(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)c1 ZINC000021927683 171337626 /nfs/dbraw/zinc/33/76/26/171337626.db2.gz MTEOOBDKPAQGEM-ZDUSSCGKSA-N -1 3 291.376 1.776 50 0 CDAAHM CCC[C@H](C)NC(=O)[C@@H](C)N1CCC[C@H](C(=O)[O-])C1 ZINC000035296509 172108300 /nfs/dbraw/zinc/10/83/00/172108300.db2.gz UZQRWDJCVXWZDS-TUAOUCFPSA-N -1 3 270.373 1.476 50 0 CDAAHM CC(C)[C@H](C(=O)N1CC[C@@H](C(=O)[O-])C1)N1CCCCC1 ZINC000178273681 280155466 /nfs/dbraw/zinc/15/54/66/280155466.db2.gz CIQQIEOONDAQCZ-CHWSQXEVSA-N -1 3 282.384 1.430 50 0 CDAAHM CCc1nc(CN2CCC[C@](CC)(C(=O)[O-])C2)n[nH]1 ZINC000534584205 328311935 /nfs/dbraw/zinc/31/19/35/328311935.db2.gz IDGJEJHJNNHBSN-ZDUSSCGKSA-N -1 3 266.345 1.444 50 0 CDAAHM CCc1nc(S(=O)(=O)[N-]C[C@@H](C)n2cc(C)cn2)c[nH]1 ZINC000534662602 328350224 /nfs/dbraw/zinc/35/02/24/328350224.db2.gz BEDOWBSFKOFIFK-SNVBAGLBSA-N -1 3 297.384 1.017 50 0 CDAAHM CCCc1cc(C[N-]S(=O)(=O)c2c[nH]c(CC)n2)on1 ZINC000823020261 925663535 /nfs/dbraw/zinc/66/35/35/925663535.db2.gz ASCLAASUGPYCFQ-UHFFFAOYSA-N -1 3 298.368 1.391 50 0 CDAAHM O=C(NCc1cccc(-c2nnn[n-]2)c1)[C@@H]1CCCCO1 ZINC000095143723 348748934 /nfs/dbraw/zinc/74/89/34/348748934.db2.gz XCQMUNSMFMRWCF-LBPRGKRZSA-N -1 3 287.323 1.052 50 0 CDAAHM O=C(NCc1cccc(-c2nn[n-]n2)c1)[C@@H]1CCCCO1 ZINC000095143723 348748937 /nfs/dbraw/zinc/74/89/37/348748937.db2.gz XCQMUNSMFMRWCF-LBPRGKRZSA-N -1 3 287.323 1.052 50 0 CDAAHM Cc1csc([C@H](C)CNC(=O)c2cncc(=O)[n-]2)n1 ZINC000584889693 349348627 /nfs/dbraw/zinc/34/86/27/349348627.db2.gz INLYYLOQHBRGLT-SSDOTTSWSA-N -1 3 278.337 1.068 50 0 CDAAHM O=C(c1cc([O-])ccc1F)N1CCC[C@H](O)CC1 ZINC000584894728 349355265 /nfs/dbraw/zinc/35/52/65/349355265.db2.gz PXMPIDKRAGETPR-VIFPVBQESA-N -1 3 253.273 1.518 50 0 CDAAHM CCC[C@@H]1C[N@H+](Cc2cc(=O)[n-]c(C)n2)C[C@H]1C(=O)[O-] ZINC000091663004 180220266 /nfs/dbraw/zinc/22/02/66/180220266.db2.gz XXMIDBFFDMTHJT-ZYHUDNBSSA-N -1 3 279.340 1.011 50 0 CDAAHM CCC[C@@H]1C[N@@H+](Cc2cc(=O)[n-]c(C)n2)C[C@H]1C(=O)[O-] ZINC000091663004 180220267 /nfs/dbraw/zinc/22/02/67/180220267.db2.gz XXMIDBFFDMTHJT-ZYHUDNBSSA-N -1 3 279.340 1.011 50 0 CDAAHM O=C([O-])C1CCN(C(=O)[C@@H]2CCCN3CCCC[C@H]23)CC1 ZINC000426563219 304041458 /nfs/dbraw/zinc/04/14/58/304041458.db2.gz HTOCQJCLHZNMNO-ZIAGYGMSSA-N -1 3 294.395 1.574 50 0 CDAAHM O=C(CSc1nnc(-c2ccco2)[n-]1)N1CCOCC1 ZINC000000892025 355923817 /nfs/dbraw/zinc/92/38/17/355923817.db2.gz MHFMHJHZCJBZHS-UHFFFAOYSA-N -1 3 294.336 1.016 50 0 CDAAHM O=C(CSc1nc(-c2ccco2)n[n-]1)N1CCOCC1 ZINC000000892025 355923822 /nfs/dbraw/zinc/92/38/22/355923822.db2.gz MHFMHJHZCJBZHS-UHFFFAOYSA-N -1 3 294.336 1.016 50 0 CDAAHM O=C(CSc1n[n-]c(-c2ccco2)n1)N1CCOCC1 ZINC000000892025 355923828 /nfs/dbraw/zinc/92/38/28/355923828.db2.gz MHFMHJHZCJBZHS-UHFFFAOYSA-N -1 3 294.336 1.016 50 0 CDAAHM NS(=O)(=O)c1cccc(NC(=O)c2cccc([O-])c2)c1 ZINC000019838876 356508450 /nfs/dbraw/zinc/50/84/50/356508450.db2.gz UEAMWHJCQRGKAC-UHFFFAOYSA-N -1 3 292.316 1.292 50 0 CDAAHM Cc1ccc(C(=O)N2CC[C@H](N3CC=CC3)C2)c([O-])c1 ZINC000104220044 538452887 /nfs/dbraw/zinc/45/28/87/538452887.db2.gz JVDORYSSHYOBNS-ZDUSSCGKSA-N -1 3 272.348 1.787 50 0 CDAAHM O=c1c2cnc3ncnn3c2ccn1-c1ccccc1[O-] ZINC000036125536 356861282 /nfs/dbraw/zinc/86/12/82/356861282.db2.gz NSUCLWLPNVUFHI-UHFFFAOYSA-N -1 3 279.259 1.134 50 0 CDAAHM Cc1cc(=O)c(C(=O)[N-]c2cc(C(F)(F)F)no2)c[nH]1 ZINC000096475875 357490808 /nfs/dbraw/zinc/49/08/08/357490808.db2.gz ZAMXLOLSKCLWDS-UHFFFAOYSA-N -1 3 287.197 1.942 50 0 CDAAHM Cc1n[nH]c(C)c1CCCNC(=O)c1c([O-])cccc1O ZINC000067967926 357641071 /nfs/dbraw/zinc/64/10/71/357641071.db2.gz LHWFOWHMAYKEHX-UHFFFAOYSA-N -1 3 289.335 1.800 50 0 CDAAHM COC(=O)c1cc([O-])ccc1I ZINC000071774390 363589955 /nfs/dbraw/zinc/58/99/55/363589955.db2.gz PZGKIYSJCDUOAY-UHFFFAOYSA-N -1 3 278.045 1.783 50 0 CDAAHM O=c1cc(COc2nnc(-c3ccccc3)o2)occ1[O-] ZINC000097046749 357923190 /nfs/dbraw/zinc/92/31/90/357923190.db2.gz MPQWUDPXWPLOKN-UHFFFAOYSA-N -1 3 286.243 1.974 50 0 CDAAHM O=C(NC1CC1)[C@@H]1CCCN(c2ccc(=S)[n-]n2)C1 ZINC000033268067 357942914 /nfs/dbraw/zinc/94/29/14/357942914.db2.gz OJFHYKUSXMEBRP-SECBINFHSA-N -1 3 278.381 1.260 50 0 CDAAHM COC(=O)c1c(C)nc(=O)[n-]c1SC/C=C\Cl ZINC000098042497 358111225 /nfs/dbraw/zinc/11/12/25/358111225.db2.gz ROALMHSJEORHRM-ARJAWSKDSA-N -1 3 274.729 1.710 50 0 CDAAHM CSc1n[nH]c(-c2ccc([C@H]3NC(=O)[N-]C3=O)cc2)n1 ZINC000096152522 358710063 /nfs/dbraw/zinc/71/00/63/358710063.db2.gz VRQJMJOOSQRYNG-MRVPVSSYSA-N -1 3 289.320 1.074 50 0 CDAAHM Cc1ccc([C@H](C)NC(=O)c2c[nH]c(=O)cc2[O-])cn1 ZINC000221316981 359234290 /nfs/dbraw/zinc/23/42/90/359234290.db2.gz XZBHAJOBWYEVQL-VIFPVBQESA-N -1 3 273.292 1.275 50 0 CDAAHM CCn1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)n1 ZINC000011738257 360263517 /nfs/dbraw/zinc/26/35/17/360263517.db2.gz CKLPYHQOKMDSED-UHFFFAOYSA-N -1 3 284.275 1.039 50 0 CDAAHM C[C@H](O)[C@H]1CN(C(=O)c2cc([O-])ccc2Cl)CCO1 ZINC000408467366 361199551 /nfs/dbraw/zinc/19/95/51/361199551.db2.gz LCMQJEXYDGCWFN-QPUJVOFHSA-N -1 3 285.727 1.267 50 0 CDAAHM CCc1nocc1CN(C)[C@@H](C)C(=O)[N-]c1cc(C)no1 ZINC000293528986 370673570 /nfs/dbraw/zinc/67/35/70/370673570.db2.gz WSPMVUBFJUAYLU-JTQLQIEISA-N -1 3 292.339 1.992 50 0 CDAAHM Cc1cc([O-])ccc1C(=O)NCCN1CCCC1=O ZINC000215759194 361597619 /nfs/dbraw/zinc/59/76/19/361597619.db2.gz KXOODBGKXZNUTQ-UHFFFAOYSA-N -1 3 262.309 1.053 50 0 CDAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCC[C@](C)(CO)C2)on1 ZINC000252517295 367740305 /nfs/dbraw/zinc/74/03/05/367740305.db2.gz DYMGXCKDIBOYJS-FZMZJTMJSA-N -1 3 281.356 1.404 50 0 CDAAHM O=C(C[C@@H]1C=CCCC1)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1 ZINC000298896224 372343528 /nfs/dbraw/zinc/34/35/28/372343528.db2.gz KETFCDCGSNGXDZ-VXGBXAGGSA-N -1 3 290.367 1.550 50 0 CDAAHM Cc1c(C(=O)Nc2ncccc2[O-])cnn1-c1ccccn1 ZINC000095469442 374963621 /nfs/dbraw/zinc/96/36/21/374963621.db2.gz DBYUYIYUOHIKGB-UHFFFAOYSA-N -1 3 295.302 1.929 50 0 CDAAHM CCO[C@H]1C[C@H](NC(=O)c2c[n-]nn2)C12CCCC2 ZINC000096432457 390519986 /nfs/dbraw/zinc/51/99/86/390519986.db2.gz XJVIVQLACGMNDW-QWRGUYRKSA-N -1 3 264.329 1.272 50 0 CDAAHM CCO[C@H]1C[C@H](NC(=O)c2cnn[n-]2)C12CCCC2 ZINC000096432457 390519989 /nfs/dbraw/zinc/51/99/89/390519989.db2.gz XJVIVQLACGMNDW-QWRGUYRKSA-N -1 3 264.329 1.272 50 0 CDAAHM CCO[C@H]1C[C@H](NC(=O)c2cn[n-]n2)C12CCCC2 ZINC000096432457 390519993 /nfs/dbraw/zinc/51/99/93/390519993.db2.gz XJVIVQLACGMNDW-QWRGUYRKSA-N -1 3 264.329 1.272 50 0 CDAAHM CN1CCCCC[C@H]1C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000095379194 390910967 /nfs/dbraw/zinc/91/09/67/390910967.db2.gz RZTPEVFNNPCFFW-AWEZNQCLSA-N -1 3 290.363 1.875 50 0 CDAAHM CCCC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004763172 170013451 /nfs/dbraw/zinc/01/34/51/170013451.db2.gz FHUFGHYKLWTDAP-CHWSQXEVSA-N -1 3 278.352 1.316 50 0 CDAAHM CCCc1nnc2sc([N-]C(=O)c3ccco3)nn12 ZINC000006818078 170245960 /nfs/dbraw/zinc/24/59/60/170245960.db2.gz LEVMBYVMKBDMSD-UHFFFAOYSA-N -1 3 277.309 1.984 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(C)o2)S1 ZINC000021524121 171316544 /nfs/dbraw/zinc/31/65/44/171316544.db2.gz WTGPKDQRJFMJRE-JTQLQIEISA-N -1 3 267.310 1.589 50 0 CDAAHM CCOC(=O)c1cc([N-]S(C)(=O)=O)ccc1Cl ZINC000022533545 171390258 /nfs/dbraw/zinc/39/02/58/171390258.db2.gz BJXWZKDRARZJSZ-UHFFFAOYSA-N -1 3 277.729 1.888 50 0 CDAAHM CC(C)CNC(=O)CN1CCCC[C@H]1CC(=O)[O-] ZINC000038027563 174013471 /nfs/dbraw/zinc/01/34/71/174013471.db2.gz QBPSAIFSPNRJLY-NSHDSACASA-N -1 3 256.346 1.088 50 0 CDAAHM CCOC(=O)Cc1n[n-]c(CNc2cccc(OC)c2)n1 ZINC000040175864 174201392 /nfs/dbraw/zinc/20/13/92/174201392.db2.gz NYYFSVWVBVUYGU-UHFFFAOYSA-N -1 3 290.323 1.531 50 0 CDAAHM CCOC(=O)Cc1nnc(CNc2cccc(OC)c2)[n-]1 ZINC000040175864 174201393 /nfs/dbraw/zinc/20/13/93/174201393.db2.gz NYYFSVWVBVUYGU-UHFFFAOYSA-N -1 3 290.323 1.531 50 0 CDAAHM CCOC(=O)Cc1nc(CNc2cccc(OC)c2)n[n-]1 ZINC000040175864 174201395 /nfs/dbraw/zinc/20/13/95/174201395.db2.gz NYYFSVWVBVUYGU-UHFFFAOYSA-N -1 3 290.323 1.531 50 0 CDAAHM Cc1cnc(C(=O)Nc2nnc(C(F)(F)F)[n-]2)cn1 ZINC000036714187 279010627 /nfs/dbraw/zinc/01/06/27/279010627.db2.gz IHEHMKYVDPOFSS-UHFFFAOYSA-N -1 3 272.190 1.174 50 0 CDAAHM Cc1cnc(C(=O)Nc2nc(C(F)(F)F)n[n-]2)cn1 ZINC000036714187 279010628 /nfs/dbraw/zinc/01/06/28/279010628.db2.gz IHEHMKYVDPOFSS-UHFFFAOYSA-N -1 3 272.190 1.174 50 0 CDAAHM Cn1ncnc1[N-]C(=O)c1c(F)cc(F)cc1F ZINC000089741197 279265749 /nfs/dbraw/zinc/26/57/49/279265749.db2.gz QHLTXTOADMPEOQ-UHFFFAOYSA-N -1 3 256.187 1.485 50 0 CDAAHM Cc1csc(NC(=O)CCc2c(C)nc(C)[n-]c2=O)n1 ZINC000016469857 293038830 /nfs/dbraw/zinc/03/88/30/293038830.db2.gz QQEVJQCBWBCUJE-UHFFFAOYSA-N -1 3 292.364 1.723 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)CN(C1CSCCSC1)C2 ZINC000670469113 483062324 /nfs/dbraw/zinc/06/23/24/483062324.db2.gz NDCLTDBROQRPAO-UHFFFAOYSA-N -1 3 283.422 1.655 50 0 CDAAHM Cc1cc(C)n(CCCN(C)Cc2c[nH]nc2C(=O)[O-])n1 ZINC000670469274 483064006 /nfs/dbraw/zinc/06/40/06/483064006.db2.gz MHNFRWRTESTDGT-UHFFFAOYSA-N -1 3 291.355 1.443 50 0 CDAAHM C[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)CC1 ZINC000585122084 598449418 /nfs/dbraw/zinc/44/94/18/598449418.db2.gz MSGBPCWCOKAQMN-JTQLQIEISA-N -1 3 286.339 1.524 50 0 CDAAHM C[C@H]1CCCN(C(=O)c2ccc(-c3nnn[n-]3)cn2)CC1 ZINC000585122084 598449416 /nfs/dbraw/zinc/44/94/16/598449416.db2.gz MSGBPCWCOKAQMN-JTQLQIEISA-N -1 3 286.339 1.524 50 0 CDAAHM Cc1cc(C(=O)NCc2cc(=O)[n-]c(C)n2)c(C)o1 ZINC000222876466 230398813 /nfs/dbraw/zinc/39/88/13/230398813.db2.gz LXFAESVTKBBQRP-UHFFFAOYSA-N -1 3 261.281 1.630 50 0 CDAAHM O=S(=O)([N-]c1cnn(C2CCOCC2)c1)C1CC1 ZINC000096123400 185103113 /nfs/dbraw/zinc/10/31/13/185103113.db2.gz DOGFMUGGRQXYAZ-UHFFFAOYSA-N -1 3 271.342 1.139 50 0 CDAAHM Cc1nc(CNC(=O)c2ccc3nccn3c2)cc(=O)[n-]1 ZINC000244695605 361857332 /nfs/dbraw/zinc/85/73/32/361857332.db2.gz JPIGETLWQHTVNM-UHFFFAOYSA-N -1 3 283.291 1.068 50 0 CDAAHM CCc1cc(=O)[n-]c(-c2ccc(N[C@@H](C)COC)nc2)n1 ZINC000096453171 529506531 /nfs/dbraw/zinc/50/65/31/529506531.db2.gz VMLAWIKYGHHMQG-JTQLQIEISA-N -1 3 288.351 1.841 50 0 CDAAHM CC1=C(C(=O)Nc2ccc(-c3nnn[n-]3)cc2)CCCO1 ZINC000127059568 187279301 /nfs/dbraw/zinc/27/93/01/187279301.db2.gz HQJKBQQMYBTYIZ-UHFFFAOYSA-N -1 3 285.307 1.890 50 0 CDAAHM CC1=C(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)CCCO1 ZINC000127059568 187279303 /nfs/dbraw/zinc/27/93/03/187279303.db2.gz HQJKBQQMYBTYIZ-UHFFFAOYSA-N -1 3 285.307 1.890 50 0 CDAAHM O=c1[n-]nc(SC[C@@H]2CCCO2)n1C[C@@H]1CCCO1 ZINC000084136781 178799463 /nfs/dbraw/zinc/79/94/63/178799463.db2.gz TXSJTLKAJALSID-UWVGGRQHSA-N -1 3 285.369 1.022 50 0 CDAAHM Cc1cc(=O)[n-]c(CS(=O)(=O)c2ccccc2)n1 ZINC000019865270 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CDAAHM Cc1cccc(OCCNCCNC(=S)[S-])c1 ZINC000019799400 356506714 /nfs/dbraw/zinc/50/67/14/356506714.db2.gz VTTQAJMKLOHNGH-UHFFFAOYSA-N -1 3 270.423 1.768 50 0 CDAAHM Cc1nc(C)c(CC(=O)Nc2ccccc2)c(=O)[n-]1 ZINC000019937396 356517634 /nfs/dbraw/zinc/51/76/34/356517634.db2.gz LOFXHZGMKBRXCY-UHFFFAOYSA-N -1 3 257.293 1.568 50 0 CDAAHM O=C(NCc1ccc([O-])c2ncccc12)[C@@H]1CCCC(=O)N1 ZINC000643610844 356867776 /nfs/dbraw/zinc/86/77/76/356867776.db2.gz MZWBZSZYDSXKNT-LBPRGKRZSA-N -1 3 299.330 1.225 50 0 CDAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)Nc1ccc(F)c(Cl)c1 ZINC000033028039 357226567 /nfs/dbraw/zinc/22/65/67/357226567.db2.gz XQJXPVFAUACNDZ-SECBINFHSA-N -1 3 299.689 1.406 50 0 CDAAHM CCc1cc(=O)[n-]c(CN(C)CCc2ccncc2)n1 ZINC000097051116 357935151 /nfs/dbraw/zinc/93/51/51/357935151.db2.gz OSNQZVWTOASFRQ-UHFFFAOYSA-N -1 3 272.352 1.402 50 0 CDAAHM CN(C)c1ccc(CN2CCC[C@@H](C(=O)[O-])C2)cn1 ZINC000212182002 358767712 /nfs/dbraw/zinc/76/77/12/358767712.db2.gz MECBYLVRLPYUKI-GFCCVEGCSA-N -1 3 263.341 1.444 50 0 CDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccccn2)S1 ZINC000000201289 359296706 /nfs/dbraw/zinc/29/67/06/359296706.db2.gz LPCSWLDMVXTTIX-SNVBAGLBSA-N -1 3 264.310 1.083 50 0 CDAAHM COc1ccsc1S(=O)(=O)[N-]CCc1cn[nH]c1 ZINC000521394449 359965847 /nfs/dbraw/zinc/96/58/47/359965847.db2.gz IIKGTJFVBLNFQZ-UHFFFAOYSA-N -1 3 287.366 1.001 50 0 CDAAHM Cc1nc(NCc2ccccc2)[n-]c(=O)c1CCO ZINC000016695989 360502668 /nfs/dbraw/zinc/50/26/68/360502668.db2.gz RKYXZQJJYRYBMJ-UHFFFAOYSA-N -1 3 259.309 1.225 50 0 CDAAHM Cc1cc(=O)[n-]c([C@H](C)N(C)C[C@@H]2CCCO2)n1 ZINC000177921209 189079410 /nfs/dbraw/zinc/07/94/10/189079410.db2.gz JJLWNOZXUQBEBP-QWRGUYRKSA-N -1 3 251.330 1.662 50 0 CDAAHM C[C@@H](O)[C@H]1CN(C(=O)c2cc([O-])ccc2Cl)CCO1 ZINC000408467365 361200092 /nfs/dbraw/zinc/20/00/92/361200092.db2.gz LCMQJEXYDGCWFN-PRHODGIISA-N -1 3 285.727 1.267 50 0 CDAAHM CC[C@@H]([N-]S(=O)(=O)c1cc(C)cs1)C1CC(O)C1 ZINC000219698296 189720854 /nfs/dbraw/zinc/72/08/54/189720854.db2.gz DQWQWXSSIMVVGA-VQXHTEKXSA-N -1 3 289.422 1.884 50 0 CDAAHM C[C@@H]1CC[C@H]2[C@@H](C1)c1c(=O)[n-]c(=O)[nH]c1OC2(C)C ZINC000002108358 367286797 /nfs/dbraw/zinc/28/67/97/367286797.db2.gz NGVVVBKROBKCCH-HLTSFMKQSA-N -1 3 264.325 1.754 50 0 biogenic CDAAHM O=C(NCCc1c[nH]c2ccccc12)c1cc(=O)[n-]cn1 ZINC000252537141 367796842 /nfs/dbraw/zinc/79/68/42/367796842.db2.gz KKSDQNBHJAQNEK-UHFFFAOYSA-N -1 3 282.303 1.636 50 0 CDAAHM C[C@H](C(=O)[O-])N1CCN([C@H](C)c2cccnc2)CC1 ZINC000086753972 372775411 /nfs/dbraw/zinc/77/54/11/372775411.db2.gz MNOASTVOXWJULC-VXGBXAGGSA-N -1 3 263.341 1.233 50 0 CDAAHM Cc1cc(=O)[n-]c(N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000017724487 373638738 /nfs/dbraw/zinc/63/87/38/373638738.db2.gz AGOINTKVGRVJJT-UHFFFAOYSA-N -1 3 288.326 1.544 50 0 in-vitro CDAAHM O=c1cc(CN2CCCCCCC2)nc2nc[n-]n21 ZINC000334159654 206119328 /nfs/dbraw/zinc/11/93/28/206119328.db2.gz LKWYCXAGCOXCRJ-UHFFFAOYSA-N -1 3 261.329 1.184 50 0 CDAAHM Cc1ccccc1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937397 374827160 /nfs/dbraw/zinc/82/71/60/374827160.db2.gz 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UYUGQIOKQNOQOR-UHFFFAOYSA-N -1 3 285.351 1.108 50 0 CDAAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])N1CCCC1 ZINC000005102029 170066332 /nfs/dbraw/zinc/06/63/32/170066332.db2.gz YYDSPBFETKGHGG-UHFFFAOYSA-N -1 3 283.711 1.825 50 0 CDAAHM Cc1cnn([C@@H](C)C(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c1 ZINC000006790142 170244110 /nfs/dbraw/zinc/24/41/10/170244110.db2.gz ONTUYAQKSYMZTK-WCBMZHEXSA-N -1 3 290.245 1.222 50 0 CDAAHM COC(=O)[C@@H](CC(C)C)[N-]S(=O)(=O)c1cccs1 ZINC000007219029 170272498 /nfs/dbraw/zinc/27/24/98/170272498.db2.gz HEEBXTQAHNQFFN-SECBINFHSA-N -1 3 291.394 1.614 50 0 CDAAHM O=C(Nc1cccc(-c2nnn[n-]2)c1)c1cccnc1 ZINC000020496289 171227259 /nfs/dbraw/zinc/22/72/59/171227259.db2.gz WXEJHQKIFQNICG-UHFFFAOYSA-N -1 3 266.264 1.514 50 0 CDAAHM O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cccnc1 ZINC000020496289 171227260 /nfs/dbraw/zinc/22/72/60/171227260.db2.gz WXEJHQKIFQNICG-UHFFFAOYSA-N -1 3 266.264 1.514 50 0 CDAAHM CCCN1CCCC[C@@H]1C(=O)N(C)CCC(=O)[O-] ZINC000408513506 261069249 /nfs/dbraw/zinc/06/92/49/261069249.db2.gz CFDYZXWVUOXPAS-LLVKDONJSA-N -1 3 256.346 1.184 50 0 CDAAHM CCCN1CCCC[C@H]1C(=O)N(C)CCC(=O)[O-] ZINC000408513507 261069339 /nfs/dbraw/zinc/06/93/39/261069339.db2.gz CFDYZXWVUOXPAS-NSHDSACASA-N -1 3 256.346 1.184 50 0 CDAAHM CN(CC(=O)[O-])c1ncc(CN2CCCCCC2)cn1 ZINC000534648699 328343530 /nfs/dbraw/zinc/34/35/30/328343530.db2.gz ZDLLGAFVAXOKQD-UHFFFAOYSA-N -1 3 278.356 1.373 50 0 CDAAHM COc1cccc([O-])c1C(=O)NCc1[nH]nc2ncccc21 ZINC001772707698 1159442240 /nfs/dbraw/zinc/44/22/40/1159442240.db2.gz XOLUFKCKMDFKJT-UHFFFAOYSA-N -1 3 298.302 1.602 50 0 CDAAHM O=C(NCCCc1ccccc1F)c1cnc[n-]c1=O ZINC000828202350 926070622 /nfs/dbraw/zinc/07/06/22/926070622.db2.gz FVIVCGZCHNARJU-UHFFFAOYSA-N -1 3 275.283 1.684 50 0 CDAAHM CCOc1ccc(C(=O)CCN(C)CC(=O)[O-])cc1 ZINC000002009245 342088756 /nfs/dbraw/zinc/08/87/56/342088756.db2.gz FEYOBQVNOKRRGW-UHFFFAOYSA-N -1 3 265.309 1.675 50 0 CDAAHM CO[C@](F)(C(=O)[N-]Cc1ccco1)C(F)(F)F ZINC000022018436 342088983 /nfs/dbraw/zinc/08/89/83/342088983.db2.gz ZKDMMMMKIVRXMH-MRVPVSSYSA-N -1 3 255.167 1.770 50 0 CDAAHM CNc1nc(CN2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)cs1 ZINC000091254789 539076171 /nfs/dbraw/zinc/07/61/71/539076171.db2.gz SUQQSXYKXFWXIA-WDEREUQCSA-N -1 3 281.381 1.727 50 0 CDAAHM CC[C@@H](C(=O)[O-])N1CCCN(CC(F)(F)F)CC1 ZINC000191428250 362431104 /nfs/dbraw/zinc/43/11/04/362431104.db2.gz ZXPXBRQRKZXRAO-VIFPVBQESA-N -1 3 268.279 1.420 50 0 CDAAHM C[C@H]1CCCC[C@H]1N1CCN(C(=O)CC(=O)[O-])CC1 ZINC000601013396 345006249 /nfs/dbraw/zinc/00/62/49/345006249.db2.gz RMILJRWULBRQCT-NWDGAFQWSA-N -1 3 268.357 1.184 50 0 CDAAHM Cc1cc([N-]C(=O)[C@@H](C)N(C)Cc2ccccn2)on1 ZINC000295108378 199349119 /nfs/dbraw/zinc/34/91/19/199349119.db2.gz HJKOUIGEVASLHK-LLVKDONJSA-N -1 3 274.324 1.837 50 0 CDAAHM O=C(NCc1ccc(F)c(Cl)c1)c1c[n-]nn1 ZINC000112011566 186466709 /nfs/dbraw/zinc/46/67/09/186466709.db2.gz FCCROPNXFRLENL-UHFFFAOYSA-N -1 3 254.652 1.527 50 0 CDAAHM O=C(NCc1ccc(F)c(Cl)c1)c1cnn[n-]1 ZINC000112011566 186466711 /nfs/dbraw/zinc/46/67/11/186466711.db2.gz FCCROPNXFRLENL-UHFFFAOYSA-N -1 3 254.652 1.527 50 0 CDAAHM O=C(NCc1ccc(F)c(Cl)c1)c1cn[n-]n1 ZINC000112011566 186466713 /nfs/dbraw/zinc/46/67/13/186466713.db2.gz FCCROPNXFRLENL-UHFFFAOYSA-N -1 3 254.652 1.527 50 0 CDAAHM Cc1noc(C)c1C[C@@H](C)[N-]S(=O)(=O)c1conc1C ZINC000583651970 366018013 /nfs/dbraw/zinc/01/80/13/366018013.db2.gz WMJNFDOGXXHQKR-SSDOTTSWSA-N -1 3 299.352 1.497 50 0 CDAAHM O=S(=O)([N-]CCO)c1cc(Cl)ccc1Cl ZINC000004134563 356019997 /nfs/dbraw/zinc/01/99/97/356019997.db2.gz OZWGDZMRMYIASJ-UHFFFAOYSA-N -1 3 270.137 1.264 50 0 CDAAHM O=c1[n-]c(=O)c2ncc(-c3ccc(Cl)cc3)nc2[nH]1 ZINC000006493904 356075488 /nfs/dbraw/zinc/07/54/88/356075488.db2.gz DZBYLFVRWTZQAZ-UHFFFAOYSA-N -1 3 274.667 1.327 50 0 CDAAHM COCc1nsc([N-]C(=O)c2cc(Cl)ccn2)n1 ZINC000097372290 356091641 /nfs/dbraw/zinc/09/16/41/356091641.db2.gz LPOXKGSCSMSBRE-UHFFFAOYSA-N -1 3 284.728 1.985 50 0 CDAAHM O=C(NC[C@H]1CCCO1)c1cc(-c2ccccc2[O-])no1 ZINC000012849153 356326880 /nfs/dbraw/zinc/32/68/80/356326880.db2.gz BFNVIVKYCJEEHN-SNVBAGLBSA-N -1 3 288.303 1.956 50 0 CDAAHM CCO[N-]C(=O)Cc1cc(Cl)c2c(c1)OCCO2 ZINC000032848391 356393286 /nfs/dbraw/zinc/39/32/86/356393286.db2.gz ZJJLXQJDTLDMGJ-UHFFFAOYSA-N -1 3 271.700 1.721 50 0 CDAAHM O=S(=O)([N-]CC[C@H]1CCCO1)c1cccs1 ZINC000032906193 356423877 /nfs/dbraw/zinc/42/38/77/356423877.db2.gz NAGKRUYDFFQWTE-SECBINFHSA-N -1 3 261.368 1.596 50 0 CDAAHM O=C(CN1C(=O)COc2ccccc21)Nc1ccccc1[O-] ZINC000015019018 356404352 /nfs/dbraw/zinc/40/43/52/356404352.db2.gz NWSOLODMOGWSIQ-UHFFFAOYSA-N -1 3 298.298 1.756 50 0 CDAAHM O=C(NCc1nnc(C(F)(F)F)[n-]1)N1CCSCC1 ZINC000336631906 356821985 /nfs/dbraw/zinc/82/19/85/356821985.db2.gz IUHLFZHCUPZOOL-UHFFFAOYSA-N -1 3 295.290 1.082 50 0 CDAAHM O=C(NCc1n[n-]c(C(F)(F)F)n1)N1CCSCC1 ZINC000336631906 356821989 /nfs/dbraw/zinc/82/19/89/356821989.db2.gz IUHLFZHCUPZOOL-UHFFFAOYSA-N -1 3 295.290 1.082 50 0 CDAAHM O=C(NCc1nc(C(F)(F)F)n[n-]1)N1CCSCC1 ZINC000336631906 356821992 /nfs/dbraw/zinc/82/19/92/356821992.db2.gz IUHLFZHCUPZOOL-UHFFFAOYSA-N -1 3 295.290 1.082 50 0 CDAAHM CC(C)c1ccc(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000033026435 357204283 /nfs/dbraw/zinc/20/42/83/357204283.db2.gz IGCTYNMTOMDGIG-LBPRGKRZSA-N -1 3 289.335 1.737 50 0 CDAAHM O=c1nncc(Nc2ccc(N3CCCC3)cc2)[n-]1 ZINC000012112616 358542932 /nfs/dbraw/zinc/54/29/32/358542932.db2.gz KVVFXPRKDDRWGK-UHFFFAOYSA-N -1 3 257.297 1.509 50 0 CDAAHM c1cnc(-c2noc(C[N-]c3nnc(C4CCC4)o3)n2)nc1 ZINC000095357495 358684563 /nfs/dbraw/zinc/68/45/63/358684563.db2.gz KNCMLLBAFJXLPG-UHFFFAOYSA-N -1 3 299.294 1.789 50 0 CDAAHM CC(C)COC[C@@H]1C[C@]2(C[C@@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000101054408 358839776 /nfs/dbraw/zinc/83/97/76/358839776.db2.gz APRSGORHRBTTNJ-ZETOZRRWSA-N -1 3 282.336 1.529 50 0 CDAAHM CC(C)COC[C@@H]1C[C@]2(C[C@@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000101054408 358839781 /nfs/dbraw/zinc/83/97/81/358839781.db2.gz APRSGORHRBTTNJ-ZETOZRRWSA-N -1 3 282.336 1.529 50 0 CDAAHM Cc1nnc(=O)[n-]c1NN=Cc1ccccc1OC(C)C ZINC000252476783 367543482 /nfs/dbraw/zinc/54/34/82/367543482.db2.gz BHDFSQQXAZUQBW-UHFFFAOYSA-N -1 3 287.323 1.707 50 0 CDAAHM CC[C@@H]([N-]S(=O)(=O)c1cn(C)cn1)c1nccs1 ZINC000330869878 203335598 /nfs/dbraw/zinc/33/55/98/203335598.db2.gz BCZSQVCQWANJPC-MRVPVSSYSA-N -1 3 286.382 1.306 50 0 CDAAHM C[C@H](c1cccnc1)N1CCN([C@@H](C)C(=O)[O-])CC1 ZINC000086753968 372774528 /nfs/dbraw/zinc/77/45/28/372774528.db2.gz MNOASTVOXWJULC-NEPJUHHUSA-N -1 3 263.341 1.233 50 0 CDAAHM O=C([C@H]1CC=CCC1)N1CCC(n2c([O-])coc2=O)CC1 ZINC000253403770 373692676 /nfs/dbraw/zinc/69/26/76/373692676.db2.gz QKEVRNHSUBYZFN-NSHDSACASA-N -1 3 292.335 1.313 50 0 CDAAHM Cc1nc([N-]C(=O)c2nc3ncccn3n2)sc1C ZINC000002808633 375335363 /nfs/dbraw/zinc/33/53/63/375335363.db2.gz VYMGJMMAXZDKRV-UHFFFAOYSA-N -1 3 274.309 1.450 50 0 CDAAHM O=C1Oc2cc3c(cc2[C@]1([O-])C(F)(F)F)OCO3 ZINC000066089253 296413021 /nfs/dbraw/zinc/41/30/21/296413021.db2.gz IJOQCWMNWNWJTM-SECBINFHSA-N -1 3 262.139 1.084 50 0 CDAAHM CC[C@H](C)NC(=O)c1c([O-])nc2cc(C)ccn2c1=O ZINC000009830148 390195699 /nfs/dbraw/zinc/19/56/99/390195699.db2.gz BBTUDICPJTVOKN-VIFPVBQESA-N -1 3 275.308 1.237 50 0 CDAAHM CO[C@@H](CNC(=O)c1c[n-]nn1)c1cccc(Cl)c1 ZINC000096431896 390519883 /nfs/dbraw/zinc/51/98/83/390519883.db2.gz IBNUDLPZZCOJKE-NSHDSACASA-N -1 3 280.715 1.576 50 0 CDAAHM CO[C@@H](CNC(=O)c1cnn[n-]1)c1cccc(Cl)c1 ZINC000096431896 390519886 /nfs/dbraw/zinc/51/98/86/390519886.db2.gz IBNUDLPZZCOJKE-NSHDSACASA-N -1 3 280.715 1.576 50 0 CDAAHM CO[C@@H](CNC(=O)c1cn[n-]n1)c1cccc(Cl)c1 ZINC000096431896 390519892 /nfs/dbraw/zinc/51/98/92/390519892.db2.gz IBNUDLPZZCOJKE-NSHDSACASA-N -1 3 280.715 1.576 50 0 CDAAHM COC[C@@H]1[C@H](NC(=O)c2ccc([O-])cc2)[C@@H]2CCO[C@H]12 ZINC000219792592 391065159 /nfs/dbraw/zinc/06/51/59/391065159.db2.gz MASBWXCJCXXOKC-DGAVXFQQSA-N -1 3 277.320 1.172 50 0 CDAAHM CS(=O)(=O)[N-]c1ccc(Br)cc1F ZINC000000562753 533419344 /nfs/dbraw/zinc/41/93/44/533419344.db2.gz WKPHSMWPSVEOFI-UHFFFAOYSA-N -1 3 268.107 1.960 50 0 CDAAHM O=C([N-]c1cnns1)c1cc(-c2cccnc2)on1 ZINC000189592805 391774460 /nfs/dbraw/zinc/77/44/60/391774460.db2.gz JYDLHABWUIHVGL-UHFFFAOYSA-N -1 3 273.277 1.840 50 0 CDAAHM CC[C@H](C(=O)[O-])N1CCN(Cc2cccc(C)c2)CC1 ZINC000191425677 130233881 /nfs/dbraw/zinc/23/38/81/130233881.db2.gz SAKGYDAFBLTSSC-OAHLLOKOSA-N -1 3 276.380 1.976 50 0 CDAAHM CCOC(=O)CSc1nnc(-c2ccccc2[O-])n1C ZINC000006703105 170230168 /nfs/dbraw/zinc/23/01/68/170230168.db2.gz HOKDTLSMIKQYJI-UHFFFAOYSA-N -1 3 293.348 1.843 50 0 CDAAHM Cc1ccc(S(=O)(=O)Oc2ccc(=O)[n-]n2)cc1 ZINC000009183465 170365320 /nfs/dbraw/zinc/36/53/20/170365320.db2.gz DNVYSUSNBXZAME-UHFFFAOYSA-N -1 3 266.278 1.258 50 0 CDAAHM Cn1cnc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)c1 ZINC000021927520 171337220 /nfs/dbraw/zinc/33/72/20/171337220.db2.gz CIFMLKWSVILUBC-UHFFFAOYSA-N -1 3 285.756 1.552 50 0 CDAAHM Cc1cccc(-c2nccn2CCc2nc(C)cc(=O)[n-]2)n1 ZINC000071745993 176257901 /nfs/dbraw/zinc/25/79/01/176257901.db2.gz GJQMNRRDXGFJBX-UHFFFAOYSA-N -1 3 295.346 1.888 50 0 CDAAHM O=c1cc(CNc2nccc(CCC(F)(F)F)n2)nc[n-]1 ZINC000071755453 176260656 /nfs/dbraw/zinc/26/06/56/176260656.db2.gz OCXHQCWBUDHMEX-UHFFFAOYSA-N -1 3 299.256 1.667 50 0 CDAAHM CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000018098714 278179532 /nfs/dbraw/zinc/17/95/32/278179532.db2.gz XAVJCGVDCQICAC-UHFFFAOYSA-N -1 3 258.306 1.831 50 0 CDAAHM O=C(C[N-]S(=O)(=O)c1ccco1)NC1CCCCC1 ZINC000188645184 526885452 /nfs/dbraw/zinc/88/54/52/526885452.db2.gz PJQHMNRCSSFMQQ-UHFFFAOYSA-N -1 3 286.353 1.007 50 0 CDAAHM [O-]c1cccnc1CN[C@@]1(CO)CCOc2ccccc21 ZINC000888093164 617750621 /nfs/dbraw/zinc/75/06/21/617750621.db2.gz CZPYHQMLFAANCL-MRXNPFEDSA-N -1 3 286.331 1.547 50 0 CDAAHM O=C([O-])[C@@]12CN(Cc3nccn3C3CC3)C[C@@H]1COCC2 ZINC001772712766 1159446322 /nfs/dbraw/zinc/44/63/22/1159446322.db2.gz YLWDIKOSVUCUIY-ABAIWWIYSA-N -1 3 291.351 1.141 50 0 CDAAHM O=C(c1ccc([O-])cc1)N1C[C@H](O)[C@H](Cc2ccncc2)C1 ZINC001704303458 1177680088 /nfs/dbraw/zinc/68/00/88/1177680088.db2.gz ZLZCBGGBAGIGHF-ZBFHGGJFSA-N -1 3 298.342 1.463 50 0 CDAAHM Cc1ccc([C@@H](C)CCNCc2n[nH]c(=O)[n-]2)o1 ZINC000952871792 910424996 /nfs/dbraw/zinc/42/49/96/910424996.db2.gz BMFQEPHAMDRCCE-QMMMGPOBSA-N -1 3 250.302 1.695 50 0 CDAAHM O=C(NC1(c2ncon2)CCC1)c1ccccc1[O-] ZINC000952995409 910583389 /nfs/dbraw/zinc/58/33/89/910583389.db2.gz LGPQKZLYHKSKIV-UHFFFAOYSA-N -1 3 259.265 1.584 50 0 CDAAHM Cc1ccc([O-])c(NC(=O)C[C@@H]2CCCCO2)n1 ZINC000096502610 230385086 /nfs/dbraw/zinc/38/50/86/230385086.db2.gz XNPLTZMKLFSKEV-JTQLQIEISA-N -1 3 250.298 1.993 50 0 CDAAHM Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCC[C@H]2O)c(F)c1 ZINC000084144576 362259946 /nfs/dbraw/zinc/25/99/46/362259946.db2.gz LIFKDHAECHDCNZ-ZYHUDNBSSA-N -1 3 287.356 1.573 50 0 CDAAHM C[C@@](N)(C(=O)[O-])c1cc(Br)ccc1F ZINC000084625613 178906325 /nfs/dbraw/zinc/90/63/25/178906325.db2.gz VCZKYBUARMRRAA-VIFPVBQESA-N -1 3 262.078 1.847 50 0 biogenic CDAAHM CC(C)(N)C(=O)N1C[C@@H](c2ccccc2)[C@H](C(=O)[O-])C1 ZINC000091745552 180243991 /nfs/dbraw/zinc/24/39/91/180243991.db2.gz NKFDOAIYMQMSMB-NWDGAFQWSA-N -1 3 276.336 1.051 50 0 CDAAHM COC(=O)[C@]([O-])(c1cc(C)c(O)c(C)c1)C(F)(F)F ZINC000002601122 355976945 /nfs/dbraw/zinc/97/69/45/355976945.db2.gz APAZXFNEEOKAKL-LLVKDONJSA-N -1 3 278.226 1.932 50 0 CDAAHM O=C(NN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)c1ccc([O-])cc1 ZINC000101511551 356817187 /nfs/dbraw/zinc/81/71/87/356817187.db2.gz GTXOLYDEFHKNMW-TXEJJXNPSA-N -1 3 288.303 1.212 50 0 CDAAHM C[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)NC)c1Cl ZINC000068592316 357651816 /nfs/dbraw/zinc/65/18/16/357651816.db2.gz DDUUYBRMCLHMDH-UHFFFAOYSA-N -1 3 297.163 1.261 50 0 CDAAHM COc1ccc(OCc2nc3c(c(=O)[n-]2)CCNC3)cc1 ZINC000082136769 358148828 /nfs/dbraw/zinc/14/88/28/358148828.db2.gz UZMJCBNVXIHJSG-UHFFFAOYSA-N -1 3 287.319 1.003 50 0 CDAAHM O=C([O-])c1cccc([C@H]2CCCN(CCOCCO)C2)c1 ZINC000095364334 358685371 /nfs/dbraw/zinc/68/53/71/358685371.db2.gz PBWDZWAAQFTMJV-HNNXBMFYSA-N -1 3 293.363 1.573 50 0 CDAAHM C[C@H]1CCCCN1C1CN(Cc2c[nH]nc2C(=O)[O-])C1 ZINC000219663401 359112440 /nfs/dbraw/zinc/11/24/40/359112440.db2.gz VZVWYKULYAAIKL-JTQLQIEISA-N -1 3 278.356 1.167 50 0 CDAAHM Cc1cc(=O)[n-]c(CCNC(=O)c2ccn(C(C)C)n2)n1 ZINC000426359505 360658384 /nfs/dbraw/zinc/65/83/84/360658384.db2.gz IWSSMSJWUFQASQ-UHFFFAOYSA-N -1 3 289.339 1.241 50 0 CDAAHM CCc1cccc(NC(=O)CC[C@H]2NC(=O)[N-]C2=O)c1 ZINC000012884650 364137571 /nfs/dbraw/zinc/13/75/71/364137571.db2.gz DLBLUDDDKDBMIE-LLVKDONJSA-N -1 3 275.308 1.176 50 0 CDAAHM Cc1cc(=O)[n-]c([C@@H](C)Sc2nnc(C3CC3)[nH]2)n1 ZINC000089599315 366882501 /nfs/dbraw/zinc/88/25/01/366882501.db2.gz HSPZQMBSNXEDOZ-SSDOTTSWSA-N -1 3 277.353 1.927 50 0 CDAAHM COc1c[n-]c(C(=O)Nc2ccc(C(N)=O)cc2)cc1=O ZINC000016968512 366977380 /nfs/dbraw/zinc/97/73/80/366977380.db2.gz NMUMABHNACIWNR-UHFFFAOYSA-N -1 3 287.275 1.147 50 0 biogenic CDAAHM CCN(Cc1nc(=O)[n-][nH]1)Cc1ccc2[nH]ccc2c1 ZINC000252503288 367650634 /nfs/dbraw/zinc/65/06/34/367650634.db2.gz VASCWRGVBXSOSZ-UHFFFAOYSA-N -1 3 271.324 1.601 50 0 CDAAHM O=c1nc(CN2C[C@H]3CCCCN3c3ccccc32)[nH][n-]1 ZINC000293070334 370505256 /nfs/dbraw/zinc/50/52/56/370505256.db2.gz ODSOJQOWMHPYEB-LLVKDONJSA-N -1 3 285.351 1.477 50 0 CDAAHM CN(CCO)Cc1ccccc1-c1nc(C(=O)[O-])cs1 ZINC000031945206 372989632 /nfs/dbraw/zinc/98/96/32/372989632.db2.gz QOSUSFZLUNLVJP-UHFFFAOYSA-N -1 3 292.360 1.932 50 0 CDAAHM CCOC(=O)[C@@H](C)Sc1nc2nncc-2c(O)[n-]1 ZINC000004249719 373467246 /nfs/dbraw/zinc/46/72/46/373467246.db2.gz QXXNALRNIBKXBK-RXMQYKEDSA-N -1 3 268.298 1.102 50 0 CDAAHM CCOC(=O)[C@@H](C)Sc1nc2[nH]ncc2c(=O)[n-]1 ZINC000004249719 373467258 /nfs/dbraw/zinc/46/72/58/373467258.db2.gz QXXNALRNIBKXBK-RXMQYKEDSA-N -1 3 268.298 1.102 50 0 CDAAHM C[C@@H]([N-]C(=O)C(F)(F)c1ccccn1)c1cnn(C)c1 ZINC000095449799 374949550 /nfs/dbraw/zinc/94/95/50/374949550.db2.gz ZOXOILXAKPQFMV-SECBINFHSA-N -1 3 280.278 1.784 50 0 CDAAHM O=C(Nc1ncccc1[O-])[C@@H]1CCCN1Cc1ccccn1 ZINC000097085056 375146481 /nfs/dbraw/zinc/14/64/81/375146481.db2.gz DRHOOHWKUHPABT-ZDUSSCGKSA-N -1 3 298.346 1.207 50 0 CDAAHM O=S(=O)([N-]C[C@H](O)c1ccsc1)c1cccs1 ZINC000056906331 375385049 /nfs/dbraw/zinc/38/50/49/375385049.db2.gz IEISRHXGHIMIPY-VIFPVBQESA-N -1 3 289.403 1.822 50 0 CDAAHM Cc1cc(-c2nc3c([n-]2)C(=O)NCC(C)(C)C3)no1 ZINC000095367521 291629388 /nfs/dbraw/zinc/62/93/88/291629388.db2.gz IHXNGCSGJSWYRF-UHFFFAOYSA-N -1 3 260.297 1.685 50 0 CDAAHM O=C(NCCc1nc2c(s1)CCCC2)c1c[n-]nn1 ZINC000171270339 375825428 /nfs/dbraw/zinc/82/54/28/375825428.db2.gz VVQXZPAIVJWYSE-UHFFFAOYSA-N -1 3 277.353 1.113 50 0 CDAAHM O=C(NCCc1nc2c(s1)CCCC2)c1cnn[n-]1 ZINC000171270339 375825436 /nfs/dbraw/zinc/82/54/36/375825436.db2.gz VVQXZPAIVJWYSE-UHFFFAOYSA-N -1 3 277.353 1.113 50 0 CDAAHM O=C(NCCc1nc2c(s1)CCCC2)c1cn[n-]n1 ZINC000171270339 375825437 /nfs/dbraw/zinc/82/54/37/375825437.db2.gz VVQXZPAIVJWYSE-UHFFFAOYSA-N -1 3 277.353 1.113 50 0 CDAAHM CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[n-]2)c1 ZINC000001548562 256807566 /nfs/dbraw/zinc/80/75/66/256807566.db2.gz XQTARQNQIVVBRX-UHFFFAOYSA-N -1 3 289.295 1.149 50 0 in-man CDAAHM CCCCOC(=O)C(=O)Nc1cccc(-c2nn[n-]n2)c1 ZINC000001548562 256807567 /nfs/dbraw/zinc/80/75/67/256807567.db2.gz XQTARQNQIVVBRX-UHFFFAOYSA-N -1 3 289.295 1.149 50 0 in-man CDAAHM Cc1ccc(O[C@@H](C)CNC(=O)c2c[n-]nn2)cc1 ZINC000096431388 390520216 /nfs/dbraw/zinc/52/02/16/390520216.db2.gz QUGSIFLAWMLODC-JTQLQIEISA-N -1 3 260.297 1.310 50 0 CDAAHM Cc1ccc(O[C@@H](C)CNC(=O)c2cnn[n-]2)cc1 ZINC000096431388 390520220 /nfs/dbraw/zinc/52/02/20/390520220.db2.gz QUGSIFLAWMLODC-JTQLQIEISA-N -1 3 260.297 1.310 50 0 CDAAHM Cc1ccc(O[C@@H](C)CNC(=O)c2cn[n-]n2)cc1 ZINC000096431388 390520224 /nfs/dbraw/zinc/52/02/24/390520224.db2.gz QUGSIFLAWMLODC-JTQLQIEISA-N -1 3 260.297 1.310 50 0 CDAAHM C[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1F ZINC000027546585 391937818 /nfs/dbraw/zinc/93/78/18/391937818.db2.gz FDOAUBPDUDMNOT-UHFFFAOYSA-N -1 3 257.208 1.753 50 0 CDAAHM COCCN(C)c1ccc(C=Cc2nccc(=O)[n-]2)cn1 ZINC000195579649 398112743 /nfs/dbraw/zinc/11/27/43/398112743.db2.gz HVZKJHYEAVAXHF-HWKANZROSA-N -1 3 286.335 1.418 50 0 CDAAHM O=S(=O)(Cc1ccc(Cl)cc1)c1nnc[n-]1 ZINC000009142797 170364892 /nfs/dbraw/zinc/36/48/92/170364892.db2.gz QPFSWEGVBIEXAU-UHFFFAOYSA-N -1 3 257.702 1.432 50 0 CDAAHM CCCOc1ccc(Cc2c([O-])nc(N)[nH]c2=O)cc1C ZINC000010013005 170394686 /nfs/dbraw/zinc/39/46/86/170394686.db2.gz UOTMBYAATCILML-UHFFFAOYSA-N -1 3 289.335 1.746 50 0 CDAAHM O=C(Nc1cc(Cl)ccc1[O-])C(=O)NC1CC1 ZINC000040286531 174219170 /nfs/dbraw/zinc/21/91/70/174219170.db2.gz CNNCVEDBCCTTIS-UHFFFAOYSA-N -1 3 254.673 1.263 50 0 CDAAHM Cc1ccc2cccc(OCCNC(=O)c3c[n-]nn3)c2n1 ZINC000072140290 176323434 /nfs/dbraw/zinc/32/34/34/176323434.db2.gz ORVJGXCNJGAIOB-UHFFFAOYSA-N -1 3 297.318 1.470 50 0 CDAAHM Cc1ccc2cccc(OCCNC(=O)c3cnn[n-]3)c2n1 ZINC000072140290 176323436 /nfs/dbraw/zinc/32/34/36/176323436.db2.gz ORVJGXCNJGAIOB-UHFFFAOYSA-N -1 3 297.318 1.470 50 0 CDAAHM Cc1ccc2cccc(OCCNC(=O)c3cn[n-]n3)c2n1 ZINC000072140290 176323437 /nfs/dbraw/zinc/32/34/37/176323437.db2.gz ORVJGXCNJGAIOB-UHFFFAOYSA-N -1 3 297.318 1.470 50 0 CDAAHM CC[C@H](OC1CCCC1)C(=O)[N-]c1nncn1C ZINC000097379029 544553059 /nfs/dbraw/zinc/55/30/59/544553059.db2.gz SPTVDGBBGKSQHB-JTQLQIEISA-N -1 3 252.318 1.491 50 0 CDAAHM COc1nnc(NC(=O)c2cc(F)cc3cccnc32)[n-]1 ZINC000095995393 278085720 /nfs/dbraw/zinc/08/57/20/278085720.db2.gz YPSBGMMKSFKZRE-UHFFFAOYSA-N -1 3 287.254 1.753 50 0 CDAAHM COc1nc(NC(=O)c2cc(F)cc3cccnc32)n[n-]1 ZINC000095995393 278085721 /nfs/dbraw/zinc/08/57/21/278085721.db2.gz YPSBGMMKSFKZRE-UHFFFAOYSA-N -1 3 287.254 1.753 50 0 CDAAHM COc1n[n-]c(NC(=O)c2cc(F)cc3cccnc32)n1 ZINC000095995393 278085723 /nfs/dbraw/zinc/08/57/23/278085723.db2.gz YPSBGMMKSFKZRE-UHFFFAOYSA-N -1 3 287.254 1.753 50 0 CDAAHM CC(C)[C@@H](C(=O)N1CC[C@@H](C(=O)[O-])C1)N1CCCCC1 ZINC000178273668 279772857 /nfs/dbraw/zinc/77/28/57/279772857.db2.gz CIQQIEOONDAQCZ-OLZOCXBDSA-N -1 3 282.384 1.430 50 0 CDAAHM C[C@H](Cn1cncn1)NCc1ccc(C(=O)[O-])cc1 ZINC000534644771 328330210 /nfs/dbraw/zinc/33/02/10/328330210.db2.gz ZDSNCTWFPCEBCC-SNVBAGLBSA-N -1 3 260.297 1.155 50 0 CDAAHM C[C@@H]1CCCN(C(=O)c2ccc(-c3nnn[n-]3)cn2)CC1 ZINC000585122085 598449598 /nfs/dbraw/zinc/44/95/98/598449598.db2.gz MSGBPCWCOKAQMN-SNVBAGLBSA-N -1 3 286.339 1.524 50 0 CDAAHM C[C@@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)CC1 ZINC000585122085 598449600 /nfs/dbraw/zinc/44/96/00/598449600.db2.gz MSGBPCWCOKAQMN-SNVBAGLBSA-N -1 3 286.339 1.524 50 0 CDAAHM O=C([O-])CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1 ZINC000067756193 908548246 /nfs/dbraw/zinc/54/82/46/908548246.db2.gz DHTYMXVLRYROHG-UHFFFAOYSA-N -1 3 293.273 1.798 50 0 CDAAHM CC[C@H]1CN(Cc2nc(C(=O)[O-])co2)CCN1C(C)C ZINC001529166993 968999749 /nfs/dbraw/zinc/99/97/49/968999749.db2.gz BWORPUOBBPBCGE-NSHDSACASA-N -1 3 281.356 1.677 50 0 CDAAHM Cc1nc(CN(CCO)Cc2cccs2)cc(=O)[n-]1 ZINC001529172712 969003011 /nfs/dbraw/zinc/00/30/11/969003011.db2.gz GZLRKMPCRNVRSI-UHFFFAOYSA-N -1 3 279.365 1.547 50 0 CDAAHM CCN1CCN(c2nccnc2C(=O)[O-])CC1(C)C ZINC001506419339 975156758 /nfs/dbraw/zinc/15/67/58/975156758.db2.gz ZGQVSMHQVRFJCW-UHFFFAOYSA-N -1 3 264.329 1.095 50 0 CDAAHM CO[C@@](F)(C(=O)[N-]Cc1ccco1)C(F)(F)F ZINC000022018432 342088999 /nfs/dbraw/zinc/08/89/99/342088999.db2.gz ZKDMMMMKIVRXMH-QMMMGPOBSA-N -1 3 255.167 1.770 50 0 CDAAHM Cc1ccc2nc(CCCNC(=O)c3c[n-]nn3)oc2c1 ZINC000096139394 185105536 /nfs/dbraw/zinc/10/55/36/185105536.db2.gz NHKZPWRVLWOWPD-UHFFFAOYSA-N -1 3 285.307 1.617 50 0 CDAAHM Cc1ccc2nc(CCCNC(=O)c3cnn[n-]3)oc2c1 ZINC000096139394 185105538 /nfs/dbraw/zinc/10/55/38/185105538.db2.gz NHKZPWRVLWOWPD-UHFFFAOYSA-N -1 3 285.307 1.617 50 0 CDAAHM Cc1ccc2nc(CCCNC(=O)c3cn[n-]n3)oc2c1 ZINC000096139394 185105539 /nfs/dbraw/zinc/10/55/39/185105539.db2.gz NHKZPWRVLWOWPD-UHFFFAOYSA-N -1 3 285.307 1.617 50 0 CDAAHM O=C(NCC[C@@H](O)c1ccccc1)c1cccc2nn[n-]c21 ZINC000195573414 342628747 /nfs/dbraw/zinc/62/87/47/342628747.db2.gz HTAICFHXEGEEQV-CQSZACIVSA-N -1 3 296.330 1.811 50 0 CDAAHM O=C(NCC[C@@H](O)c1ccccc1)c1cccc2[n-]nnc21 ZINC000195573414 342628748 /nfs/dbraw/zinc/62/87/48/342628748.db2.gz HTAICFHXEGEEQV-CQSZACIVSA-N -1 3 296.330 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COc1nnc(NC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)[n-]1 ZINC000095995383 185060044 /nfs/dbraw/zinc/06/00/44/185060044.db2.gz HDGDNCUUUTXJQG-YUMQZZPRSA-N -1 3 294.261 1.834 50 0 CDAAHM COc1nc(NC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)n[n-]1 ZINC000095995383 185060045 /nfs/dbraw/zinc/06/00/45/185060045.db2.gz HDGDNCUUUTXJQG-YUMQZZPRSA-N -1 3 294.261 1.834 50 0 CDAAHM COc1n[n-]c(NC(=O)[C@H]2C[C@H]2c2ccc(F)c(F)c2)n1 ZINC000095995383 185060046 /nfs/dbraw/zinc/06/00/46/185060046.db2.gz HDGDNCUUUTXJQG-YUMQZZPRSA-N -1 3 294.261 1.834 50 0 CDAAHM O=C([O-])CCCN1CCN(Cc2cccc(O)c2)CC1 ZINC000125382783 187182514 /nfs/dbraw/zinc/18/25/14/187182514.db2.gz LBKMJCHIRCKRTF-UHFFFAOYSA-N -1 3 278.352 1.375 50 0 CDAAHM CC[C@H](C(=O)[O-])N1CCN(CC(F)(F)C(F)F)CC1 ZINC000191435380 362435255 /nfs/dbraw/zinc/43/52/55/362435255.db2.gz MZEWYQSGLNDBFR-MRVPVSSYSA-N -1 3 286.269 1.368 50 0 CDAAHM O=C(c1ccc(O)cc1[O-])N1CCC[C@@H](c2cn[nH]c2)C1 ZINC000097059343 185519746 /nfs/dbraw/zinc/51/97/46/185519746.db2.gz CMUDGVPQJWNUTO-SNVBAGLBSA-N -1 3 287.319 1.841 50 0 CDAAHM O=C(NCc1cccc(-c2nnn[n-]2)c1)[C@H]1CCCCO1 ZINC000095143724 348748695 /nfs/dbraw/zinc/74/86/95/348748695.db2.gz XCQMUNSMFMRWCF-GFCCVEGCSA-N -1 3 287.323 1.052 50 0 CDAAHM O=C(NCc1cccc(-c2nn[n-]n2)c1)[C@H]1CCCCO1 ZINC000095143724 348748699 /nfs/dbraw/zinc/74/86/99/348748699.db2.gz XCQMUNSMFMRWCF-GFCCVEGCSA-N -1 3 287.323 1.052 50 0 CDAAHM COc1ccc(S(=O)(=O)[N-]c2ccncc2)cc1 ZINC000000369359 355907070 /nfs/dbraw/zinc/90/70/70/355907070.db2.gz QDLNQAQJDCEUKE-UHFFFAOYSA-N -1 3 264.306 1.891 50 0 CDAAHM O=C([N-]C1=NCCS1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000000806831 355922158 /nfs/dbraw/zinc/92/21/58/355922158.db2.gz BKMNKEKUWCKREQ-JTQLQIEISA-N -1 3 289.360 1.259 50 0 CDAAHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccco2)cc1 ZINC000001061696 355928274 /nfs/dbraw/zinc/92/82/74/355928274.db2.gz QUZCLDDLFMLRPR-UHFFFAOYSA-N -1 3 294.332 1.581 50 0 CDAAHM NC(=O)c1ccc([N-]S(=O)(=O)Cc2ccccc2)cc1 ZINC000002773590 355982448 /nfs/dbraw/zinc/98/24/48/355982448.db2.gz KIRANJNZTVSNKA-UHFFFAOYSA-N -1 3 290.344 1.727 50 0 CDAAHM N[C@@H](C(=O)[O-])c1ccc(I)cc1 ZINC000003676896 356008812 /nfs/dbraw/zinc/00/88/12/356008812.db2.gz SHUIEJDVWZHDTI-SSDOTTSWSA-N -1 3 277.061 1.376 50 0 CDAAHM Cc1ccc(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)cc1C ZINC000012973020 356333750 /nfs/dbraw/zinc/33/37/50/356333750.db2.gz PULJXKGXAUGUCA-NSHDSACASA-N -1 3 275.308 1.230 50 0 CDAAHM O=C1CCCN1C[P@@](=O)([O-])CN1CCCCC1 ZINC000019730774 356498158 /nfs/dbraw/zinc/49/81/58/356498158.db2.gz SONCPSIGJWQVAW-UHFFFAOYSA-N -1 3 260.274 1.280 50 0 CDAAHM O=C1CCCN1C[P@](=O)([O-])CN1CCCCC1 ZINC000019730774 356498161 /nfs/dbraw/zinc/49/81/61/356498161.db2.gz SONCPSIGJWQVAW-UHFFFAOYSA-N -1 3 260.274 1.280 50 0 CDAAHM C[C@@H]1CN(C)C[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000078899043 538476967 /nfs/dbraw/zinc/47/69/67/538476967.db2.gz YSGOWBYUNSKGGG-KCJUWKMLSA-N -1 3 290.335 1.193 50 0 CDAAHM COC(=O)c1cc([O-])cc(I)c1 ZINC000051951733 357263975 /nfs/dbraw/zinc/26/39/75/357263975.db2.gz PAVBUMACMQHDPH-UHFFFAOYSA-N -1 3 278.045 1.783 50 0 CDAAHM CCc1cc(=O)[n-]c(CN2CC[C@H](CSC)C2)n1 ZINC000095412424 357278058 /nfs/dbraw/zinc/27/80/58/357278058.db2.gz BVKBLUNMEMCNDZ-JTQLQIEISA-N -1 3 267.398 1.517 50 0 CDAAHM Nc1n[nH]cc1-c1nnc([N-]c2ccc3c(c2)OCO3)o1 ZINC000004632375 357450749 /nfs/dbraw/zinc/45/07/49/357450749.db2.gz ARUGHEGZEIWGIY-UHFFFAOYSA-N -1 3 286.251 1.514 50 0 CDAAHM CCOC(=O)c1[n-]c(=O)[nH]c1-c1nc2ccccc2n1C ZINC000063872482 357518760 /nfs/dbraw/zinc/51/87/60/357518760.db2.gz KECKXVOCHZJOTM-UHFFFAOYSA-N -1 3 286.291 1.433 50 0 CDAAHM CC(C)c1nccc(-c2nccn2-c2c[nH]c(=O)[n-]c2=O)n1 ZINC000077438750 358018934 /nfs/dbraw/zinc/01/89/34/358018934.db2.gz NZAFUYNESXOYEU-UHFFFAOYSA-N -1 3 298.306 1.242 50 0 CDAAHM CC[C@@]1(O)CCCN(Cc2ccc(OCC(=O)[O-])cc2)C1 ZINC000097569031 358785216 /nfs/dbraw/zinc/78/52/16/358785216.db2.gz MPYJBWYQENBYSL-MRXNPFEDSA-N -1 3 293.363 1.887 50 0 CDAAHM CC[C@@H](C(=O)[O-])N1CCN(CC(F)(F)F)[C@H](C)C1 ZINC000263561275 366529399 /nfs/dbraw/zinc/52/93/99/366529399.db2.gz BZQMQVWYLHISFG-BDAKNGLRSA-N -1 3 268.279 1.418 50 0 CDAAHM Cc1[n-][nH]c(=O)c1CCNC(=O)c1ccc2c(c1)CCCC2 ZINC000101128342 359075613 /nfs/dbraw/zinc/07/56/13/359075613.db2.gz AKENWVPOKNHVTA-HNNXBMFYSA-N -1 3 299.374 1.807 50 0 CDAAHM COc1ccc(C(=O)N2CC[C@@H](OC)C2)c([O-])c1 ZINC000219650827 359111444 /nfs/dbraw/zinc/11/14/44/359111444.db2.gz NYTZCJXFOUKZBF-SNVBAGLBSA-N -1 3 251.282 1.262 50 0 CDAAHM O=C([N-]c1nc[nH]n1)c1ccc(Br)s1 ZINC000028225444 359254918 /nfs/dbraw/zinc/25/49/18/359254918.db2.gz FIFRLOUOABJNQC-UHFFFAOYSA-N -1 3 273.115 1.881 50 0 CDAAHM COc1ccccc1[C@H]1SC([N-]C(C)=O)=NN1C(C)=O ZINC000000180105 359261327 /nfs/dbraw/zinc/26/13/27/359261327.db2.gz WAKYGQLKJVPVJO-GFCCVEGCSA-N -1 3 293.348 1.696 50 0 CDAAHM CCc1cc(=O)n2nc(NCc3cccs3)[n-]c2n1 ZINC000101714996 364048674 /nfs/dbraw/zinc/04/86/74/364048674.db2.gz NVQPAPUJVJIGHP-UHFFFAOYSA-N -1 3 275.337 1.654 50 0 CDAAHM O=C(Nc1nnc(-c2ccco2)[n-]1)c1ccccn1 ZINC000012896991 364255681 /nfs/dbraw/zinc/25/56/81/364255681.db2.gz DHYBQMVVFHANHA-UHFFFAOYSA-N -1 3 255.237 1.712 50 0 CDAAHM O=C(Nc1nc(-c2ccco2)n[n-]1)c1ccccn1 ZINC000012896991 364255688 /nfs/dbraw/zinc/25/56/88/364255688.db2.gz DHYBQMVVFHANHA-UHFFFAOYSA-N -1 3 255.237 1.712 50 0 CDAAHM O=C(Nc1n[n-]c(-c2ccco2)n1)c1ccccn1 ZINC000012896991 364255691 /nfs/dbraw/zinc/25/56/91/364255691.db2.gz DHYBQMVVFHANHA-UHFFFAOYSA-N -1 3 255.237 1.712 50 0 CDAAHM O=S(=O)([N-]CC1(CO)CC1)c1ccc(F)c(F)c1 ZINC000049462436 374001352 /nfs/dbraw/zinc/00/13/52/374001352.db2.gz LEAFQFHZCODWKS-UHFFFAOYSA-N -1 3 277.292 1.016 50 0 CDAAHM Cc1nc(C)c(CC(=O)N[C@@H](C)c2ccccn2)c(=O)[n-]1 ZINC000031257044 375765892 /nfs/dbraw/zinc/76/58/92/375765892.db2.gz BCCHEDHWECERLI-JTQLQIEISA-N -1 3 286.335 1.202 50 0 CDAAHM O=S(=O)([N-]C[C@@]1(O)C=CCCC1)c1ccccc1F ZINC000606440370 375821074 /nfs/dbraw/zinc/82/10/74/375821074.db2.gz HCKFCACCOKGFGB-CYBMUJFWSA-N -1 3 285.340 1.575 50 0 CDAAHM CO[N-]C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O ZINC000025823998 377288780 /nfs/dbraw/zinc/28/87/80/377288780.db2.gz RTBKVVUFBQNINS-UHFFFAOYSA-N -1 3 276.292 1.049 50 0 CDAAHM CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)c1c[n-]nn1 ZINC000096412758 390511046 /nfs/dbraw/zinc/51/10/46/390511046.db2.gz KNISLXWPGLEIMO-UFBFGSQYSA-N -1 3 294.742 1.964 50 0 CDAAHM CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)c1cnn[n-]1 ZINC000096412758 390511048 /nfs/dbraw/zinc/51/10/48/390511048.db2.gz KNISLXWPGLEIMO-UFBFGSQYSA-N -1 3 294.742 1.964 50 0 CDAAHM CO[C@H](c1ccc(Cl)cc1)[C@H](C)NC(=O)c1cn[n-]n1 ZINC000096412758 390511052 /nfs/dbraw/zinc/51/10/52/390511052.db2.gz KNISLXWPGLEIMO-UFBFGSQYSA-N -1 3 294.742 1.964 50 0 CDAAHM O=S(=O)([N-]Cc1cccnc1)c1cccc2nonc21 ZINC000006485842 170205415 /nfs/dbraw/zinc/20/54/15/170205415.db2.gz SGOYMIPQDYUCGE-UHFFFAOYSA-N -1 3 290.304 1.096 50 0 CDAAHM O=C(OCCCN1CCOCC1)c1ccc([O-])cc1 ZINC000020791108 171272634 /nfs/dbraw/zinc/27/26/34/171272634.db2.gz GFTOYIOGOTZRMP-UHFFFAOYSA-N -1 3 265.309 1.271 50 0 CDAAHM O=c1ccc(-c2n[n-]c(Cc3ccccc3)n2)c[nH]1 ZINC000067820682 175794990 /nfs/dbraw/zinc/79/49/90/175794990.db2.gz SXRLMWATJGYVBP-UHFFFAOYSA-N -1 3 252.277 1.751 50 0 CDAAHM CC(C)c1cc(NCc2cc(=O)[n-]cn2)n2nccc2n1 ZINC000072150750 176326865 /nfs/dbraw/zinc/32/68/65/176326865.db2.gz AWRMZVPRIDMHPA-UHFFFAOYSA-N -1 3 284.323 1.548 50 0 CDAAHM Cc1ccc(Cl)cc1NC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000024757428 260128231 /nfs/dbraw/zinc/12/82/31/260128231.db2.gz XOZOZLZJAWTINF-SECBINFHSA-N -1 3 281.699 1.185 50 0 CDAAHM COc1ccc(C)cc1[C@H](C(=O)[O-])N1CCCOCC1 ZINC000063883623 295108984 /nfs/dbraw/zinc/10/89/84/295108984.db2.gz YHHUKUOQLOUYKE-CQSZACIVSA-N -1 3 279.336 1.852 50 0 CDAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1cccc2ccccc21 ZINC000001298524 336119252 /nfs/dbraw/zinc/11/92/52/336119252.db2.gz TYLHRPBDFWODNS-LBPRGKRZSA-N -1 3 283.287 1.376 50 0 CDAAHM CC[C@@H](C(=O)[O-])N1CCN(Cc2cccc(C)c2)CC1 ZINC000191425663 535438470 /nfs/dbraw/zinc/43/84/70/535438470.db2.gz SAKGYDAFBLTSSC-HNNXBMFYSA-N -1 3 276.380 1.976 50 0 CDAAHM CSC[C@H]1CCCN(C(=O)c2cnc[n-]c2=O)C1 ZINC000584903965 341994201 /nfs/dbraw/zinc/99/42/01/341994201.db2.gz WSSFPNNPADGVJB-VIFPVBQESA-N -1 3 267.354 1.397 50 0 CDAAHM O=C([O-])[C@@H]1Cc2c(Br)cccc2CN1 ZINC000223686327 539087803 /nfs/dbraw/zinc/08/78/03/539087803.db2.gz CDYAVXBKLHMJBS-VIFPVBQESA-N -1 3 256.099 1.548 50 0 CDAAHM CC[C@H](CO)[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000096492896 529392355 /nfs/dbraw/zinc/39/23/55/529392355.db2.gz QCTILBJYEIGJSU-MRVPVSSYSA-N -1 3 298.286 1.150 50 0 CDAAHM Cc1cccc(S(=O)(=O)[N-][C@H](CO)C(C)(C)C)c1F ZINC000190129131 362338467 /nfs/dbraw/zinc/33/84/67/362338467.db2.gz QVDZHABPDBAMIH-LLVKDONJSA-N -1 3 289.372 1.819 50 0 CDAAHM Nc1c(-c2nnn[n-]2)cnn1-c1cc(Cl)cc(Cl)c1 ZINC000000143007 355890662 /nfs/dbraw/zinc/89/06/62/355890662.db2.gz RJSGCOOAQRSOLF-UHFFFAOYSA-N -1 3 296.121 1.941 50 0 CDAAHM Nc1c(-c2nn[n-]n2)cnn1-c1cc(Cl)cc(Cl)c1 ZINC000000143007 355890666 /nfs/dbraw/zinc/89/06/66/355890666.db2.gz RJSGCOOAQRSOLF-UHFFFAOYSA-N -1 3 296.121 1.941 50 0 CDAAHM O=C(NC(=S)Nc1ccccc1[O-])c1cccnc1 ZINC000000284350 355901122 /nfs/dbraw/zinc/90/11/22/355901122.db2.gz VSNOHPSYIOGHQU-UHFFFAOYSA-N -1 3 273.317 1.914 50 0 CDAAHM O=C1[N-]c2cccc(I)c2C1=O ZINC000002585421 355976983 /nfs/dbraw/zinc/97/69/83/355976983.db2.gz NYWOXCHAPWQNFC-UHFFFAOYSA-N -1 3 273.029 1.426 50 0 CDAAHM COc1cc(OC)c([N-]S(C)(=O)=O)cc1Cl ZINC000003086359 355993259 /nfs/dbraw/zinc/99/32/59/355993259.db2.gz LXDZDIFAMIDICA-UHFFFAOYSA-N -1 3 265.718 1.729 50 0 CDAAHM COC(=O)[C@@]([O-])(c1ccc(N)c(OC)c1)C(F)(F)F ZINC000003103081 355993735 /nfs/dbraw/zinc/99/37/35/355993735.db2.gz ALUXNDKOCCYMEV-JTQLQIEISA-N -1 3 279.214 1.200 50 0 CDAAHM COc1ccc(Br)cc1[C@@H](N)C(=O)[O-] ZINC000003676797 356008873 /nfs/dbraw/zinc/00/88/73/356008873.db2.gz GCRUCIXWROVKQR-MRVPVSSYSA-N -1 3 260.087 1.542 50 0 biogenic CDAAHM Cc1ccc(-c2cnc3c(n2)[nH]c(=O)[n-]c3=O)cc1 ZINC000006493781 356076033 /nfs/dbraw/zinc/07/60/33/356076033.db2.gz WKSIAJVZHHKROA-UHFFFAOYSA-N -1 3 254.249 1.806 50 0 CDAAHM 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C[C@@H](CNC(=O)c1ccc([O-])cc1F)CN1CCOCC1 ZINC000097232584 358048869 /nfs/dbraw/zinc/04/88/69/358048869.db2.gz LMKUUSWEIQIBNY-NSHDSACASA-N -1 3 296.342 1.229 50 0 CDAAHM O=C1C=C([O-])[C@@H](n2cncn2)[C@@H](c2ccccc2)C1 ZINC000100007816 358817300 /nfs/dbraw/zinc/81/73/00/358817300.db2.gz HHERVNGKLVPCLC-OCCSQVGLSA-N -1 3 255.277 1.535 50 0 CDAAHM COC(=O)c1ccc(CC(=O)c2c(O)cc([O-])cc2O)o1 ZINC000000189368 359279587 /nfs/dbraw/zinc/27/95/87/359279587.db2.gz RACMYKZFDHYXCE-UHFFFAOYSA-N -1 3 292.243 1.608 50 0 biogenic CDAAHM CC[C@@]1(O)CCCN(C(=O)c2ccc(OC)cc2[O-])C1 ZINC000223134453 359403339 /nfs/dbraw/zinc/40/33/39/359403339.db2.gz VYQKGYUCICIOFO-OAHLLOKOSA-N -1 3 279.336 1.778 50 0 CDAAHM Cc1ccc2[nH]cc(-c3cnn(-c4nn[n-]n4)c3)c2c1 ZINC000426361953 360659681 /nfs/dbraw/zinc/65/96/81/360659681.db2.gz OADSJJGGKNTULK-UHFFFAOYSA-N -1 3 265.280 1.842 50 0 CDAAHM COC(=O)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000000205302 283904210 /nfs/dbraw/zinc/90/42/10/283904210.db2.gz KCFVGPBYSHTOJY-HZGVNTEJSA-N 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LZYLGNCXFDSCFU-UHFFFAOYSA-N -1 3 281.271 1.881 50 0 CDAAHM NC(=O)[C@@H]([N-]S(=O)(=O)c1cccs1)c1ccccc1 ZINC000010044232 170396715 /nfs/dbraw/zinc/39/67/15/170396715.db2.gz MVMGHTPUOMUTQB-NSHDSACASA-N -1 3 296.373 1.253 50 0 CDAAHM O=C(Cn1c(=O)cnc2ccccc21)Nc1ncccc1[O-] ZINC000022262879 171383202 /nfs/dbraw/zinc/38/32/02/171383202.db2.gz OZEZPFAPCOKHFI-UHFFFAOYSA-N -1 3 296.286 1.136 50 0 CDAAHM O=C([O-])C[C@@H]1COCCN1CCCc1ccccc1 ZINC000072158851 176329145 /nfs/dbraw/zinc/32/91/45/176329145.db2.gz OAPKLGZQXIORMY-CQSZACIVSA-N -1 3 263.337 1.795 50 0 CDAAHM COc1cccc(OCc2nc3c(c(=O)[n-]2)CCNC3)c1 ZINC000077522063 177277630 /nfs/dbraw/zinc/27/76/30/177277630.db2.gz OSKAMOMTLDHEDQ-UHFFFAOYSA-N -1 3 287.319 1.003 50 0 CDAAHM CN1CCC[C@@H]1[C@H]1CCCN1C(=O)[C@@]1(C(=O)[O-])CC1(C)C ZINC000663101523 424652031 /nfs/dbraw/zinc/65/20/31/424652031.db2.gz SHYQDPORZOIQCJ-XHBSWPGZSA-N -1 3 294.395 1.573 50 0 CDAAHM C[C@H](C(=O)[O-])N1CCO[C@H](c2ccc(F)cc2)C1 ZINC000265282446 279239350 /nfs/dbraw/zinc/23/93/50/279239350.db2.gz XLNVWCHMXJRDHW-SKDRFNHKSA-N -1 3 253.273 1.672 50 0 CDAAHM CC(C)N(C)S(=O)(=O)[N-][C@@H](C)c1nc(C2CC2)no1 ZINC000534644837 328330246 /nfs/dbraw/zinc/33/02/46/328330246.db2.gz OBOJQGGNYFANHM-QMMMGPOBSA-N -1 3 288.373 1.183 50 0 CDAAHM CC(C)n1ccnc1CNC(=O)c1cncc([O-])c1 ZINC000534630868 328331283 /nfs/dbraw/zinc/33/12/83/328331283.db2.gz UVWKINQBWFKNJX-UHFFFAOYSA-N -1 3 260.297 1.495 50 0 CDAAHM O=C1[N-]C(=O)C(=CNc2ccccc2CO)c2ccccc21 ZINC000016719236 618380992 /nfs/dbraw/zinc/38/09/92/618380992.db2.gz MHJSLDSFPHRMAT-NTEUORMPSA-N -1 3 294.310 1.902 50 0 CDAAHM Cc1nnsc1CN1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 ZINC000091550429 771588404 /nfs/dbraw/zinc/58/84/04/771588404.db2.gz VSKJTZVNKFLDHS-VHSXEESVSA-N -1 3 267.354 1.389 50 0 CDAAHM CCc1cnc(S(=O)(=O)CCc2ccc(OC)cc2)[n-]1 ZINC000191056038 342456459 /nfs/dbraw/zinc/45/64/59/342456459.db2.gz YPLNHAURFXYTQV-UHFFFAOYSA-N -1 3 294.376 1.997 50 0 CDAAHM CCc1c[n-]c(S(=O)(=O)CCc2ccc(OC)cc2)n1 ZINC000191056038 342456460 /nfs/dbraw/zinc/45/64/60/342456460.db2.gz YPLNHAURFXYTQV-UHFFFAOYSA-N -1 3 294.376 1.997 50 0 CDAAHM C[C@H]1C[C@H](C(=O)NCc2cc(=O)[n-]c(=O)[nH]2)CC(C)(C)C1 ZINC000585130032 362063216 /nfs/dbraw/zinc/06/32/16/362063216.db2.gz FVRFQWIJDLFPFT-UWVGGRQHSA-N -1 3 293.367 1.966 50 0 CDAAHM O=C(N[C@H]1[N-]C(=O)C(Cl)=C1Cl)c1ccccc1 ZINC000001028764 303993235 /nfs/dbraw/zinc/99/32/35/303993235.db2.gz RFYLSUSSRYSSKN-VIFPVBQESA-N -1 3 271.103 1.562 50 0 CDAAHM Cc1cc(CN(C)Cc2c([O-])c(C)ncc2CO)no1 ZINC000584895236 349355752 /nfs/dbraw/zinc/35/57/52/349355752.db2.gz ALIZTNQOZWVWBJ-UHFFFAOYSA-N -1 3 277.324 1.516 50 0 CDAAHM Cc1nc2c(c(=O)[n-]1)CN(C(=O)CSCC1CC1)C2 ZINC000426370878 358482670 /nfs/dbraw/zinc/48/26/70/358482670.db2.gz YQOUJPIEVGVHRK-UHFFFAOYSA-N -1 3 279.365 1.476 50 0 CDAAHM CC(C)(C)NC(=O)[C@@H]1CC(c2ccccc2[O-])=NO1 ZINC000000814993 355922350 /nfs/dbraw/zinc/92/23/50/355922350.db2.gz OXMDLZIKTPUUFK-LBPRGKRZSA-N -1 3 262.309 1.800 50 0 CDAAHM Cc1cc(=O)[n-]c(N2CCN(c3ccccc3)CC2)n1 ZINC000001068067 355927535 /nfs/dbraw/zinc/92/75/35/355927535.db2.gz NVMOACOSVKIZNY-UHFFFAOYSA-N -1 3 270.336 1.405 50 0 CDAAHM CN(C)CCNC(=S)Nc1ccc(C(=O)[O-])cc1 ZINC000002698119 356096765 /nfs/dbraw/zinc/09/67/65/356096765.db2.gz GVHQXTWNDZQYBS-UHFFFAOYSA-N -1 3 267.354 1.233 50 0 CDAAHM CC[C@H](C)N(CC(=O)[O-])C(=O)[C@@H](C)N1CCCCCC1 ZINC000195544941 363459908 /nfs/dbraw/zinc/45/99/08/363459908.db2.gz PGIKXZBNYDDJFE-QWHCGFSZSA-N -1 3 284.400 1.963 50 0 CDAAHM Cc1c([O-])ccc2c(CN(C)CCO)cc(=O)oc12 ZINC000004353956 356313055 /nfs/dbraw/zinc/31/30/55/356313055.db2.gz ZJQLECZUFUUPJG-UHFFFAOYSA-N -1 3 263.293 1.231 50 0 biogenic CDAAHM O=C(CNC(=O)NCc1ccccc1)Nc1ccccc1[O-] ZINC000012995469 356334454 /nfs/dbraw/zinc/33/44/54/356334454.db2.gz ZBPCKXMRTBCMAT-UHFFFAOYSA-N -1 3 299.330 1.830 50 0 CDAAHM CCO[N-]C(=O)CCc1cnn(-c2ccccc2)c1 ZINC000022875082 356622885 /nfs/dbraw/zinc/62/28/85/356622885.db2.gz FQJVWKFSWSHMHG-UHFFFAOYSA-N -1 3 259.309 1.873 50 0 CDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)[C@@H]1CCCO1 ZINC000028326583 356719450 /nfs/dbraw/zinc/71/94/50/356719450.db2.gz PASZPJJFUQORBK-ONGXEEELSA-N -1 3 273.329 1.672 50 0 CDAAHM CC(=O)N[C@H](CC(=O)Nc1ncccc1[O-])c1ccccc1 ZINC000029704966 356741257 /nfs/dbraw/zinc/74/12/57/356741257.db2.gz NNIIGVAYCFOENJ-CYBMUJFWSA-N -1 3 299.330 1.993 50 0 CDAAHM COC(=O)c1c[n-]c(CNC(=O)OC(C)(C)C)n1 ZINC000036075380 356858865 /nfs/dbraw/zinc/85/88/65/356858865.db2.gz NQUQHYYZENIHCX-UHFFFAOYSA-N -1 3 255.274 1.221 50 0 CDAAHM Cc1ccnc(S[C@H](C)C(=O)[N-]C2=NCCS2)n1 ZINC000016606335 357236642 /nfs/dbraw/zinc/23/66/42/357236642.db2.gz JNNGBIIGOMATJB-MRVPVSSYSA-N -1 3 282.394 1.485 50 0 CDAAHM CCC[C@H](C(=O)[O-])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000072266421 357828106 /nfs/dbraw/zinc/82/81/06/357828106.db2.gz NUXDRIDMHUTPRJ-LLVKDONJSA-N -1 3 286.372 1.792 50 0 CDAAHM O=C(C[N-]S(=O)(=O)CCCF)c1cccs1 ZINC000097147280 358186583 /nfs/dbraw/zinc/18/65/83/358186583.db2.gz PYVWEABHTZPPEH-UHFFFAOYSA-N -1 3 265.331 1.210 50 0 CDAAHM O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1nnc(-c2ccccc2)[n-]1 ZINC000098085815 358812351 /nfs/dbraw/zinc/81/23/51/358812351.db2.gz MIQGMTKINBACMG-TXEJJXNPSA-N -1 3 294.314 1.927 50 0 CDAAHM O=C1[C@@H]2CC=CC[C@@H]2C(=O)N1c1n[n-]c(-c2ccccc2)n1 ZINC000098085815 358812355 /nfs/dbraw/zinc/81/23/55/358812355.db2.gz MIQGMTKINBACMG-TXEJJXNPSA-N -1 3 294.314 1.927 50 0 CDAAHM CN(Cc1cnn(CCC(=O)[O-])c1)CC1CCOCC1 ZINC000097568764 358785122 /nfs/dbraw/zinc/78/51/22/358785122.db2.gz JRHKWEKWUSEJEO-UHFFFAOYSA-N -1 3 281.356 1.216 50 0 CDAAHM Cc1nccn1C[C@H]1CCCN1C(=O)c1ncccc1[O-] ZINC000130323303 359541284 /nfs/dbraw/zinc/54/12/84/359541284.db2.gz FHZRUXKMXXLLMA-GFCCVEGCSA-N -1 3 286.335 1.597 50 0 CDAAHM Cc1cccc(N2CCN(CCCC(=O)[O-])CC2)c1 ZINC000011852088 360357792 /nfs/dbraw/zinc/35/77/92/360357792.db2.gz PKPAFUAOACMBLA-UHFFFAOYSA-N -1 3 262.353 1.982 50 0 CDAAHM Cc1ccc(NC(=O)CSc2[n-]c(=O)nnc2C)cc1 ZINC000011990590 360484970 /nfs/dbraw/zinc/48/49/70/360484970.db2.gz LKMOFAQQTGXQKF-UHFFFAOYSA-N -1 3 290.348 1.925 50 0 CDAAHM O=C(Nc1ccccc1[O-])c1ccc2c(c1)OCC(=O)N2 ZINC000012816528 361219819 /nfs/dbraw/zinc/21/98/19/361219819.db2.gz AIAPFOMMIQACIO-UHFFFAOYSA-N -1 3 284.271 1.975 50 0 CDAAHM Cc1cc(Cc2c([O-])nc(N)[nH]c2=O)ccc1OC(C)C ZINC000017885048 364498229 /nfs/dbraw/zinc/49/82/29/364498229.db2.gz GCEZMWUSSHORLP-UHFFFAOYSA-N -1 3 289.335 1.744 50 0 biogenic CDAAHM CC(C)n1[n-]ccc1=NC(=O)OCC(F)(F)F ZINC000252498034 367646975 /nfs/dbraw/zinc/64/69/75/367646975.db2.gz JMLOFCSJJLMECU-UHFFFAOYSA-N -1 3 251.208 1.997 50 0 CDAAHM O=C(Nc1ccccc1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575616807 371731806 /nfs/dbraw/zinc/73/18/06/371731806.db2.gz PTGQDHSWAMPKBM-UHFFFAOYSA-N -1 3 289.291 1.129 50 0 CDAAHM CCOc1nc2cc(C(=O)NCc3ccnn3C)ccc2[n-]1 ZINC000253411651 373718158 /nfs/dbraw/zinc/71/81/58/373718158.db2.gz RYSXBTNPVMTIOR-UHFFFAOYSA-N -1 3 299.334 1.625 50 0 CDAAHM CCOc1nc2ccc(C(=O)NCc3ccnn3C)cc2[n-]1 ZINC000253411651 373718167 /nfs/dbraw/zinc/71/81/67/373718167.db2.gz RYSXBTNPVMTIOR-UHFFFAOYSA-N -1 3 299.334 1.625 50 0 CDAAHM Cc1noc(C)c1[C@@H](C)CNC(=O)c1cc(C)nc(=O)[n-]1 ZINC000095434521 374935530 /nfs/dbraw/zinc/93/55/30/374935530.db2.gz FFIIBVDOXMULSO-ZETCQYMHSA-N -1 3 290.323 1.217 50 0 CDAAHM Cc1nc(C)c(CC(=O)NC[C@@H](C)c2ccccc2)c(=O)[n-]1 ZINC000031203506 375759799 /nfs/dbraw/zinc/75/97/99/375759799.db2.gz RNMFBXQOUCHCBA-LLVKDONJSA-N -1 3 299.374 1.849 50 0 CDAAHM Cc1[n-][nH]c(=O)c1Cc1nnc(CCc2ccccc2)[nH]1 ZINC000067726851 377235514 /nfs/dbraw/zinc/23/55/14/377235514.db2.gz WLAXHXXVXPPPMQ-UHFFFAOYSA-N -1 3 283.335 1.918 50 0 CDAAHM O=S(=O)([N-][C@H]1CCn2nccc2C1)c1ccccc1F ZINC000244998628 377823318 /nfs/dbraw/zinc/82/33/18/377823318.db2.gz KMVXBSUJDCIIPS-JTQLQIEISA-N -1 3 295.339 1.316 50 0 CDAAHM NC(=O)c1nnsc1[N-]C(=O)Nc1ccccc1 ZINC000001417007 378173160 /nfs/dbraw/zinc/17/31/60/378173160.db2.gz LVVCPSGKKZYQSS-UHFFFAOYSA-N -1 3 263.282 1.281 50 0 CDAAHM CC[C@@H](C(=O)[O-])N1CCc2cc(OC)c(OC)cc2C1 ZINC000035232365 260016805 /nfs/dbraw/zinc/01/68/05/260016805.db2.gz AGAXWGJVBTYGDU-LBPRGKRZSA-N -1 3 279.336 1.925 50 0 CDAAHM COc1cc2nc(=S)n3nc(C)[n-]c3c2cc1OC ZINC000000429555 286262694 /nfs/dbraw/zinc/26/26/94/286262694.db2.gz QMTQDLNLJHBMMK-UHFFFAOYSA-N -1 3 276.321 1.892 50 0 CDAAHM O=C1SCC[C@@H]1[N-]S(=O)(=O)c1cccs1 ZINC000005770578 170138829 /nfs/dbraw/zinc/13/88/29/170138829.db2.gz WBHUZLRNACHWFM-LURJTMIESA-N -1 3 263.365 1.059 50 0 CDAAHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CCO ZINC000006703577 170230622 /nfs/dbraw/zinc/23/06/22/170230622.db2.gz WVQCJMXHEZQPDT-UHFFFAOYSA-N -1 3 279.745 1.009 50 0 CDAAHM O=C(NCCCc1nc2ccccc2s1)c1c[n-]nn1 ZINC000072143154 176323988 /nfs/dbraw/zinc/32/39/88/176323988.db2.gz DLMXAWMWTXGEIZ-UHFFFAOYSA-N -1 3 287.348 1.777 50 0 CDAAHM O=C(NCCCc1nc2ccccc2s1)c1cnn[n-]1 ZINC000072143154 176323989 /nfs/dbraw/zinc/32/39/89/176323989.db2.gz DLMXAWMWTXGEIZ-UHFFFAOYSA-N -1 3 287.348 1.777 50 0 CDAAHM O=C(NCCCc1nc2ccccc2s1)c1cn[n-]n1 ZINC000072143154 176323991 /nfs/dbraw/zinc/32/39/91/176323991.db2.gz DLMXAWMWTXGEIZ-UHFFFAOYSA-N -1 3 287.348 1.777 50 0 CDAAHM CCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3 ZINC000169681454 276708750 /nfs/dbraw/zinc/70/87/50/276708750.db2.gz OAXZSVGRGXGMIY-UHFFFAOYSA-N -1 3 287.319 1.260 50 0 CDAAHM CC1(C)CC[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C1=O ZINC000334811063 281112147 /nfs/dbraw/zinc/11/21/47/281112147.db2.gz UTAWPMWSJRDFHO-SSDOTTSWSA-N -1 3 256.689 1.533 50 0 CDAAHM Cc1cc(C)n(-c2cc(-c3nnn[n-]3)ccc2C)n1 ZINC000101206067 1174648055 /nfs/dbraw/zinc/64/80/55/1174648055.db2.gz CNOMAPWYOPMDFQ-UHFFFAOYSA-N -1 3 254.297 1.978 50 0 CDAAHM Cc1cc(C)n(-c2cc(-c3nn[n-]n3)ccc2C)n1 ZINC000101206067 1174648059 /nfs/dbraw/zinc/64/80/59/1174648059.db2.gz CNOMAPWYOPMDFQ-UHFFFAOYSA-N -1 3 254.297 1.978 50 0 CDAAHM CCOC(=O)c1cc2[n-]nnc2c(Br)c1 ZINC000073633902 567903117 /nfs/dbraw/zinc/90/31/17/567903117.db2.gz HJZDKZUAVJDISU-UHFFFAOYSA-N -1 3 270.086 1.897 50 0 CDAAHM CCOC(=O)c1cc2nn[n-]c2c(Br)c1 ZINC000073633902 567903119 /nfs/dbraw/zinc/90/31/19/567903119.db2.gz HJZDKZUAVJDISU-UHFFFAOYSA-N -1 3 270.086 1.897 50 0 CDAAHM CCOC(=O)c1cc2n[n-]nc2c(Br)c1 ZINC000073633902 567903120 /nfs/dbraw/zinc/90/31/20/567903120.db2.gz HJZDKZUAVJDISU-UHFFFAOYSA-N -1 3 270.086 1.897 50 0 CDAAHM Cc1nnc(CN2CCC[C@@H](c3cc(=O)[n-]cn3)C2)s1 ZINC000299787736 776209747 /nfs/dbraw/zinc/20/97/47/776209747.db2.gz XMTPUTAJCKCLHT-SNVBAGLBSA-N -1 3 291.380 1.722 50 0 CDAAHM O=S(=O)([N-]c1cc(F)cc(F)c1O)N1CCCC1 ZINC000585118806 362037331 /nfs/dbraw/zinc/03/73/31/362037331.db2.gz CKSNOCQIAWQYJG-UHFFFAOYSA-N -1 3 278.280 1.423 50 0 CDAAHM Cc1ncc(C(=O)N[C@@H]2CCc3ccccc3C2)c(=O)[n-]1 ZINC000584888146 349346533 /nfs/dbraw/zinc/34/65/33/349346533.db2.gz NRJPJEPMBJQSTK-CYBMUJFWSA-N -1 3 283.331 1.778 50 0 CDAAHM Cc1nc([C@@H](C)NC(=O)c2c[n-]nn2)c(C)s1 ZINC000584892042 349351112 /nfs/dbraw/zinc/35/11/12/349351112.db2.gz XUGACJOQBTZYTR-RXMQYKEDSA-N -1 3 251.315 1.369 50 0 CDAAHM Cc1nc([C@@H](C)NC(=O)c2cnn[n-]2)c(C)s1 ZINC000584892042 349351115 /nfs/dbraw/zinc/35/11/15/349351115.db2.gz XUGACJOQBTZYTR-RXMQYKEDSA-N -1 3 251.315 1.369 50 0 CDAAHM Cc1nc([C@@H](C)NC(=O)c2cn[n-]n2)c(C)s1 ZINC000584892042 349351117 /nfs/dbraw/zinc/35/11/17/349351117.db2.gz XUGACJOQBTZYTR-RXMQYKEDSA-N -1 3 251.315 1.369 50 0 CDAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1cccs1 ZINC000000249498 355899333 /nfs/dbraw/zinc/89/93/33/355899333.db2.gz XWOHCMGPTHFPGR-UHFFFAOYSA-N -1 3 297.357 1.955 50 0 CDAAHM COc1ccccc1[C@H]1CC(=O)Nc2nc(C)[n-]c(=O)c21 ZINC000008971615 356181866 /nfs/dbraw/zinc/18/18/66/356181866.db2.gz KAFXPJWECMUYMR-SNVBAGLBSA-N -1 3 285.303 1.561 50 0 CDAAHM Cc1nc(C)c(CC(=O)N(C)Cc2ccccc2)c(=O)[n-]1 ZINC000019937466 356517467 /nfs/dbraw/zinc/51/74/67/356517467.db2.gz WGHVFHZCKXAHDA-UHFFFAOYSA-N -1 3 285.347 1.588 50 0 CDAAHM Cc1cccc(NC(=O)NCCc2cc(=O)[n-]cn2)c1 ZINC000023146120 356629719 /nfs/dbraw/zinc/62/97/19/356629719.db2.gz LBXPPXKVMLVHDR-UHFFFAOYSA-N -1 3 272.308 1.443 50 0 CDAAHM C[C@@H](Cc1cn(CCc2nnn[n-]2)nn1)c1ccccc1 ZINC000067805139 357629267 /nfs/dbraw/zinc/62/92/67/357629267.db2.gz ZQPSXKOBERLDFH-NSHDSACASA-N -1 3 283.339 1.380 50 0 CDAAHM C[C@@H](Cc1cn(CCc2nn[n-]n2)nn1)c1ccccc1 ZINC000067805139 357629269 /nfs/dbraw/zinc/62/92/69/357629269.db2.gz ZQPSXKOBERLDFH-NSHDSACASA-N -1 3 283.339 1.380 50 0 CDAAHM CCn1nc(C)c(CNC(=O)c2c([O-])cccc2O)c1C ZINC000067649666 357616865 /nfs/dbraw/zinc/61/68/65/357616865.db2.gz OUYGYTNCECSGTJ-UHFFFAOYSA-N -1 3 289.335 1.861 50 0 CDAAHM O=C(C[C@@H](O)c1cccc(F)c1)Nc1ncccc1[O-] ZINC000097085027 358185066 /nfs/dbraw/zinc/18/50/66/358185066.db2.gz VKCBSQNYCYDINM-GFCCVEGCSA-N -1 3 276.267 1.989 50 0 CDAAHM COc1ccc(C(=O)N[C@H](C)c2nnc(N)s2)c([O-])c1 ZINC000220704212 359192402 /nfs/dbraw/zinc/19/24/02/359192402.db2.gz ZJJYQESUDSEKJL-ZCFIWIBFSA-N -1 3 294.336 1.326 50 0 CDAAHM O=C(c1cc([O-])cc(O)c1)N1CCc2cnccc21 ZINC000121644337 360170234 /nfs/dbraw/zinc/17/02/34/360170234.db2.gz PPDFJSDKWVTOCQ-UHFFFAOYSA-N -1 3 256.261 1.696 50 0 CDAAHM COc1ccc(OCCNc2nc(C)cc(=O)[n-]2)cc1 ZINC000011991038 360484973 /nfs/dbraw/zinc/48/49/73/360484973.db2.gz SLSDRPMKWUCQLO-UHFFFAOYSA-N -1 3 275.308 1.578 50 0 CDAAHM CC1(C)C[C@@H]1C(=O)NCc1nnc(C(F)(F)F)[n-]1 ZINC000331827425 204210439 /nfs/dbraw/zinc/21/04/39/204210439.db2.gz AWSKHYBWIHWZKS-RXMQYKEDSA-N -1 3 262.235 1.486 50 0 CDAAHM CC1(C)C[C@@H]1C(=O)NCc1n[n-]c(C(F)(F)F)n1 ZINC000331827425 204210442 /nfs/dbraw/zinc/21/04/42/204210442.db2.gz AWSKHYBWIHWZKS-RXMQYKEDSA-N -1 3 262.235 1.486 50 0 CDAAHM CC1(C)C[C@@H]1C(=O)NCc1nc(C(F)(F)F)n[n-]1 ZINC000331827425 204210445 /nfs/dbraw/zinc/21/04/45/204210445.db2.gz AWSKHYBWIHWZKS-RXMQYKEDSA-N -1 3 262.235 1.486 50 0 CDAAHM O=c1[n-]c(=O)n(Cc2nc3ccccc3s2)cc1F ZINC000013016677 374191452 /nfs/dbraw/zinc/19/14/52/374191452.db2.gz FZKRRTJWJWLGRU-UHFFFAOYSA-N -1 3 277.280 1.334 50 0 CDAAHM Cc1nn(C)c(C(=O)[N-]n2c(C)cc(C)cc2=O)c1Cl ZINC000002786295 375329303 /nfs/dbraw/zinc/32/93/03/375329303.db2.gz YNTIWGHPOIJYPH-UHFFFAOYSA-N -1 3 294.742 1.544 50 0 CDAAHM Cc1cc(C)n(-c2cccc(-c3nc(=O)n(C)[n-]3)c2)n1 ZINC000426690295 377264422 /nfs/dbraw/zinc/26/44/22/377264422.db2.gz 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254.245 1.775 50 0 CDAAHM Cc1cc([N-]C(=O)[C@H](C)N(C)Cc2cnn(C)c2)on1 ZINC000022911382 356624619 /nfs/dbraw/zinc/62/46/19/356624619.db2.gz SWPHOEJDBXBPTQ-JTQLQIEISA-N -1 3 277.328 1.176 50 0 CDAAHM O=C(NCc1ccc(F)cc1)c1ccc(-c2nnn[n-]2)cc1 ZINC000025440261 356675170 /nfs/dbraw/zinc/67/51/70/356675170.db2.gz IBEHIRFKWNEBJD-UHFFFAOYSA-N -1 3 297.293 1.936 50 0 CDAAHM O=C(NCc1ccc(F)cc1)c1ccc(-c2nn[n-]n2)cc1 ZINC000025440261 356675173 /nfs/dbraw/zinc/67/51/73/356675173.db2.gz IBEHIRFKWNEBJD-UHFFFAOYSA-N -1 3 297.293 1.936 50 0 CDAAHM Cc1ccc(CN(C)C(=O)Cc2c(C)nc(C)[n-]c2=O)o1 ZINC000031206646 356761002 /nfs/dbraw/zinc/76/10/02/356761002.db2.gz NDEGVNLSWKNGSD-UHFFFAOYSA-N -1 3 289.335 1.489 50 0 CDAAHM CCOc1c(CN[C@H](C)C(=O)[O-])cccc1OC ZINC000041689359 357046113 /nfs/dbraw/zinc/04/61/13/357046113.db2.gz ZYKVWRGUADWZLN-SECBINFHSA-N -1 3 253.298 1.657 50 0 CDAAHM Cc1ncsc1CCC(=O)NCc1cc(=O)[n-]c(C)n1 ZINC000082091791 358145765 /nfs/dbraw/zinc/14/57/65/358145765.db2.gz SEOJYALTPOJOLF-UHFFFAOYSA-N -1 3 292.364 1.092 50 0 CDAAHM CCOC(=O)[C@H]1CCCN(C(=O)c2ccccc2[O-])C1 ZINC000019836746 358152794 /nfs/dbraw/zinc/15/27/94/358152794.db2.gz RTBMGWBOHFQDAC-NSHDSACASA-N -1 3 277.320 1.808 50 0 CDAAHM Cc1nnc(CN(C)Cc2ccc(-c3nnn[n-]3)cc2)o1 ZINC000215451751 358889330 /nfs/dbraw/zinc/88/93/30/358889330.db2.gz YVLIDXQISLZPMS-UHFFFAOYSA-N -1 3 285.311 1.190 50 0 CDAAHM Cc1nnc(CN(C)Cc2ccc(-c3nn[n-]n3)cc2)o1 ZINC000215451751 358889333 /nfs/dbraw/zinc/88/93/33/358889333.db2.gz YVLIDXQISLZPMS-UHFFFAOYSA-N -1 3 285.311 1.190 50 0 CDAAHM COc1cccc(NC(=O)NCCc2c(C)[n-][nH]c2=O)c1 ZINC000101143322 359504695 /nfs/dbraw/zinc/50/46/95/359504695.db2.gz IBFFJCSNXKXLJN-GFCCVEGCSA-N -1 3 290.323 1.329 50 0 CDAAHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000247960267 360272120 /nfs/dbraw/zinc/27/21/20/360272120.db2.gz CZSNGVQLHXTHBD-DCAQKATOSA-N -1 3 288.413 1.074 50 0 biogenic CDAAHM Cn1nccc1-c1ccc(-c2cnn(-c3nn[n-]n3)c2)cc1 ZINC000426445625 360671929 /nfs/dbraw/zinc/67/19/29/360671929.db2.gz ORONTBWNYSIIKJ-UHFFFAOYSA-N -1 3 292.306 1.453 50 0 CDAAHM CCCCOC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000002283836 373665860 /nfs/dbraw/zinc/66/58/60/373665860.db2.gz LKQQLTUSZYWCIR-UHFFFAOYSA-N -1 3 290.319 1.836 50 0 CDAAHM COC(=O)c1cccc2[n-]c(NC(=O)C3=CCCC3)nc21 ZINC000095453491 374952314 /nfs/dbraw/zinc/95/23/14/374952314.db2.gz OPHIVKANDOAGLE-UHFFFAOYSA-N -1 3 285.303 1.820 50 0 CDAAHM CCOC([O-])=NC(=O)Cn1cc(C(F)(F)F)ccc1=O ZINC000003516431 375731161 /nfs/dbraw/zinc/73/11/61/375731161.db2.gz DTARNRFXZUDOCB-UHFFFAOYSA-N -1 3 292.213 1.140 50 0 CDAAHM CCOC(=O)[N-]C(=O)Cn1cc(C(F)(F)F)ccc1=O ZINC000003516431 375731170 /nfs/dbraw/zinc/73/11/70/375731170.db2.gz DTARNRFXZUDOCB-UHFFFAOYSA-N -1 3 292.213 1.140 50 0 CDAAHM O=C([O-])[C@H]1NCCc2nc(-c3c(F)cccc3F)[nH]c21 ZINC000072420340 304209119 /nfs/dbraw/zinc/20/91/19/304209119.db2.gz KHBZEPBABMJBOM-NSHDSACASA-N -1 3 279.246 1.626 50 0 CDAAHM COc1ccccc1[N-]C(=O)c1nc(-c2cnccn2)no1 ZINC000042381676 379584390 /nfs/dbraw/zinc/58/43/90/379584390.db2.gz ULPZZCZMBGUYSN-UHFFFAOYSA-N -1 3 297.274 1.788 50 0 CDAAHM CC(C)(O)[C@@H]1CCCN(Cc2cnn(CCC(=O)[O-])c2)C1 ZINC000097213237 390916206 /nfs/dbraw/zinc/91/62/06/390916206.db2.gz OEYBEUHDBINYKA-CYBMUJFWSA-N -1 3 295.383 1.341 50 0 CDAAHM CCCCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000004809291 170020482 /nfs/dbraw/zinc/02/04/82/170020482.db2.gz COWMPYQZYVOHGB-UHFFFAOYSA-N -1 3 270.354 1.588 50 0 CDAAHM CCOC(=O)c1ncn2c1nnc1ccc([O-])cc12 ZINC000005799573 170141814 /nfs/dbraw/zinc/14/18/14/170141814.db2.gz BQWZCRFPGRJOQC-UHFFFAOYSA-N -1 3 258.237 1.160 50 0 CDAAHM CCSc1nnc([N-]C(=O)c2cn(C)nc2OC)s1 ZINC000009070025 170363312 /nfs/dbraw/zinc/36/33/12/170363312.db2.gz LPBOZISBWRPKEQ-UHFFFAOYSA-N -1 3 299.381 1.645 50 0 CDAAHM COC(=O)c1sc(Cl)cc1S(=O)(=O)[N-]C1CC1 ZINC000020134850 171022525 /nfs/dbraw/zinc/02/25/25/171022525.db2.gz RDWODORLVDGIBM-UHFFFAOYSA-N -1 3 295.769 1.629 50 0 CDAAHM Cc1nc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)cn1C ZINC000021940666 171337846 /nfs/dbraw/zinc/33/78/46/171337846.db2.gz GZMBRMFSTZWZKZ-UHFFFAOYSA-N -1 3 299.783 1.860 50 0 CDAAHM CC(C)[C@H](C(=O)[O-])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000084686438 280187131 /nfs/dbraw/zinc/18/71/31/280187131.db2.gz PBTHXHINIKTSAT-LLVKDONJSA-N -1 3 286.372 1.648 50 0 CDAAHM COc1cccc2c1OC[C@]1(C(=O)[O-])CN(C)C[C@H]21 ZINC000095362214 295340826 /nfs/dbraw/zinc/34/08/26/295340826.db2.gz ZHFFBPUEZXERTG-QMTHXVAHSA-N -1 3 263.293 1.188 50 0 CDAAHM CC[C@@H]1CCCN1Cc1cnc(N(C)CC(=O)[O-])nc1 ZINC000534585896 328315201 /nfs/dbraw/zinc/31/52/01/328315201.db2.gz RCSXCZZVMOEOKA-GFCCVEGCSA-N -1 3 278.356 1.372 50 0 CDAAHM O=C([O-])[C@H]1[C@@H]2CN(Cc3ccc(C(F)(F)F)nc3)C[C@@H]21 ZINC000534586738 328315643 /nfs/dbraw/zinc/31/56/43/328315643.db2.gz XVOXWNMHDONRRO-JZYVYDRUSA-N -1 3 286.253 1.863 50 0 CDAAHM COc1coc(CN(CC(=O)[O-])CC(C)C)cc1=O ZINC000534665406 328345094 /nfs/dbraw/zinc/34/50/94/328345094.db2.gz GOCVZDAJFDGQCY-UHFFFAOYSA-N -1 3 269.297 1.191 50 0 CDAAHM CCCO[C@@H]1CCCN(C(=O)c2cnc(C)[n-]c2=O)C1 ZINC001506415514 975155637 /nfs/dbraw/zinc/15/56/37/975155637.db2.gz YMXRFLIBXBTTPT-LLVKDONJSA-N -1 3 279.340 1.522 50 0 CDAAHM CC[NH+](CC)CCSc1nc([O-])c(C)c(=O)[n-]1 ZINC000018029490 365695067 /nfs/dbraw/zinc/69/50/67/365695067.db2.gz LHJLKBNPZWCYMY-UHFFFAOYSA-N -1 3 257.359 1.218 50 0 CDAAHM Cc1nc(C(C)C)sc1C(=O)[N-]c1nc[nH]n1 ZINC000036397545 362068050 /nfs/dbraw/zinc/06/80/50/362068050.db2.gz HZUPKSCYKMSYPX-UHFFFAOYSA-N -1 3 251.315 1.945 50 0 CDAAHM Cc1ncc(C(=O)N[C@H]2CCc3ccccc3C2)c(=O)[n-]1 ZINC000584888147 349346397 /nfs/dbraw/zinc/34/63/97/349346397.db2.gz NRJPJEPMBJQSTK-ZDUSSCGKSA-N -1 3 283.331 1.778 50 0 CDAAHM Cc1nnc([C@H](C)[N-]c2nnc(C(C)(C)C)o2)[nH]1 ZINC000091914789 180286203 /nfs/dbraw/zinc/28/62/03/180286203.db2.gz KUPRKENCDLWEON-LURJTMIESA-N -1 3 250.306 1.967 50 0 CDAAHM Cc1nc([C@H](C)[N-]c2nnc(C(C)(C)C)o2)n[nH]1 ZINC000091914789 180286205 /nfs/dbraw/zinc/28/62/05/180286205.db2.gz KUPRKENCDLWEON-LURJTMIESA-N -1 3 250.306 1.967 50 0 CDAAHM O=C(NN1C(=O)c2ccccc2C1=O)c1ccc([O-])cc1 ZINC000000357687 355906004 /nfs/dbraw/zinc/90/60/04/355906004.db2.gz YAFITMBXGCKHLT-UHFFFAOYSA-N -1 3 282.255 1.333 50 0 CDAAHM CCOc1ccc(-c2c(=O)n([O-])c3ccccc3[n+]2[O-])cc1 ZINC000000547841 355916130 /nfs/dbraw/zinc/91/61/30/355916130.db2.gz MNTAUQXUFRYRDE-UHFFFAOYSA-N -1 3 298.298 1.938 50 0 CDAAHM CCCC[N-]S(=O)(=O)c1cccc2nonc21 ZINC000002476651 355971065 /nfs/dbraw/zinc/97/10/65/355971065.db2.gz XSIHDCSMDDUIJW-UHFFFAOYSA-N -1 3 255.299 1.301 50 0 biogenic CDAAHM CCOC([O-])=NC(=S)NN(C)c1cc(C)nc(C)n1 ZINC000004671398 356039615 /nfs/dbraw/zinc/03/96/15/356039615.db2.gz BDRCAKZRNQZMGT-UHFFFAOYSA-N -1 3 283.357 1.065 50 0 CDAAHM CCOC(=O)[N-]C(=S)NN(C)c1cc(C)nc(C)n1 ZINC000004671398 356039620 /nfs/dbraw/zinc/03/96/20/356039620.db2.gz BDRCAKZRNQZMGT-UHFFFAOYSA-N -1 3 283.357 1.065 50 0 CDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C(C)(C)C ZINC000010301797 356255825 /nfs/dbraw/zinc/25/58/25/356255825.db2.gz IEIVDXBSFAAJSW-UHFFFAOYSA-N -1 3 261.318 1.911 50 0 CDAAHM O=C(c1c[n-]c2ccccc2c1=O)N1CCOCC1 ZINC000032644953 356326363 /nfs/dbraw/zinc/32/63/63/356326363.db2.gz HWPAHRSEPFEMET-UHFFFAOYSA-N -1 3 258.277 1.001 50 0 CDAAHM Cc1cc(=O)n2nc(NCc3ccccc3)[n-]c2n1 ZINC000018219885 356469923 /nfs/dbraw/zinc/46/99/23/356469923.db2.gz WYKGSBSOUPEGGF-UHFFFAOYSA-N -1 3 255.281 1.338 50 0 CDAAHM CSc1nc(C(=O)NCc2cc(=O)[n-]c(C)n2)cs1 ZINC000023159332 356631327 /nfs/dbraw/zinc/63/13/27/356631327.db2.gz OMEVNYAZEGFHDN-UHFFFAOYSA-N -1 3 296.377 1.187 50 0 CDAAHM COC(=O)c1c[n-]c(CNC(=O)OCc2ccccc2)n1 ZINC000032099181 356774495 /nfs/dbraw/zinc/77/44/95/356774495.db2.gz IVNFONIYJVHJGE-UHFFFAOYSA-N -1 3 289.291 1.623 50 0 CDAAHM C[N-]S(=O)(=O)c1cc(OC)c(Cl)cc1OC ZINC000041105618 357023218 /nfs/dbraw/zinc/02/32/18/357023218.db2.gz AAQRZCSGFYIEMU-UHFFFAOYSA-N -1 3 265.718 1.265 50 0 CDAAHM O=S(=O)([N-][C@H]1CCCNC1)c1c(F)cc(F)cc1F ZINC000037908915 357508208 /nfs/dbraw/zinc/50/82/08/357508208.db2.gz JISQAOSCYBREHC-QMMMGPOBSA-N -1 3 294.298 1.134 50 0 CDAAHM Cc1nnsc1CN(C)C(=O)c1c([O-])cccc1O ZINC000067742304 357624130 /nfs/dbraw/zinc/62/41/30/357624130.db2.gz SMHXTGZFRJZDFC-UHFFFAOYSA-N -1 3 279.321 1.530 50 0 CDAAHM O=C([O-])c1n[nH]cc1CN1CCC(c2ccncc2)CC1 ZINC000097743131 295989349 /nfs/dbraw/zinc/98/93/49/295989349.db2.gz QIPNJNJLNOGGHL-UHFFFAOYSA-N -1 3 286.335 1.883 50 0 CDAAHM O=S(=O)([N-]Cc1ccncc1)c1ccccc1F ZINC000004414303 360549873 /nfs/dbraw/zinc/54/98/73/360549873.db2.gz GJXDCYILURRVGY-UHFFFAOYSA-N -1 3 266.297 1.699 50 0 CDAAHM Cc1noc(C)c1S(=O)(=O)[N-]c1c(C)ccn(C)c1=O ZINC000126417154 368302752 /nfs/dbraw/zinc/30/27/52/368302752.db2.gz ZQOJTCPGXBPTAY-UHFFFAOYSA-N -1 3 297.336 1.099 50 0 CDAAHM O=C(CCc1ccsc1)N1CCc2c(=O)[n-]cnc2C1 ZINC000299786232 372762807 /nfs/dbraw/zinc/76/28/07/372762807.db2.gz PRKUMGNBJRLLFS-UHFFFAOYSA-N -1 3 289.360 1.761 50 0 CDAAHM O=C([C@@H]1CC=CCC1)N1CCC(n2c([O-])coc2=O)CC1 ZINC000253403769 373692703 /nfs/dbraw/zinc/69/27/03/373692703.db2.gz QKEVRNHSUBYZFN-LLVKDONJSA-N -1 3 292.335 1.313 50 0 CDAAHM COc1nnc(NC(=O)c2cn(C)nc2C(C)(C)C)[n-]1 ZINC000095995390 375050193 /nfs/dbraw/zinc/05/01/93/375050193.db2.gz BTVKTYHQCHPHPX-UHFFFAOYSA-N -1 3 278.316 1.097 50 0 CDAAHM COc1nc(NC(=O)c2cn(C)nc2C(C)(C)C)n[n-]1 ZINC000095995390 375050197 /nfs/dbraw/zinc/05/01/97/375050197.db2.gz BTVKTYHQCHPHPX-UHFFFAOYSA-N -1 3 278.316 1.097 50 0 CDAAHM COc1n[n-]c(NC(=O)c2cn(C)nc2C(C)(C)C)n1 ZINC000095995390 375050201 /nfs/dbraw/zinc/05/02/01/375050201.db2.gz BTVKTYHQCHPHPX-UHFFFAOYSA-N -1 3 278.316 1.097 50 0 CDAAHM CC(C)(C)CC(=O)N1CC[C@H](n2c([O-])coc2=O)C1 ZINC000225698392 375185527 /nfs/dbraw/zinc/18/55/27/375185527.db2.gz BOWSPYXBOLDDKS-VIFPVBQESA-N -1 3 268.313 1.002 50 0 CDAAHM COc1ccc2ncc(C(=O)[O-])c(NCCCO)c2c1 ZINC000004226230 375932764 /nfs/dbraw/zinc/93/27/64/375932764.db2.gz GRKLFUDRVPTQHR-UHFFFAOYSA-N -1 3 276.292 1.736 50 0 CDAAHM Cc1ccc(F)c(S(=O)(=O)[N-]CCCn2cccn2)c1 ZINC000032433447 375950616 /nfs/dbraw/zinc/95/06/16/375950616.db2.gz JFRASZNJMVHMAR-UHFFFAOYSA-N -1 3 297.355 1.699 50 0 CDAAHM 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