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)c1ccc(F)c([O-])c1)[C@H]1C[C@H](O)C1 ZINC000244794710 361863793 /nfs/dbraw/zinc/86/37/93/361863793.db2.gz QSARNQGSHKQDAI-CKYFFXLPSA-N -1 1 267.300 1.811 50 0 CDAAMM CCCN(CC(=O)OC)C(=O)c1cc(F)ccc1[O-] ZINC000128641807 187381727 /nfs/dbraw/zinc/38/17/27/187381727.db2.gz JZEPGVQIWFZHKN-UHFFFAOYSA-N -1 1 269.272 1.557 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1ccc(-n2ccnc2)cc1 ZINC000105691828 349379614 /nfs/dbraw/zinc/37/96/14/349379614.db2.gz CBPLDECTJNCTRZ-YRNVUSSQSA-N -1 1 270.317 1.218 50 0 CDAAMM O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1[O-] ZINC000036962697 363301916 /nfs/dbraw/zinc/30/19/16/363301916.db2.gz GRTRPLJHQNVXLZ-UHFFFAOYSA-N -1 1 298.770 1.498 50 0 CDAAMM O=C1c2c(O)cc([O-])cc2OC[C@@H]1c1ccc(O)cc1O ZINC000000899786 355923877 /nfs/dbraw/zinc/92/38/77/355923877.db2.gz WNHXBLZBOWXNQO-SNVBAGLBSA-N -1 1 288.255 1.868 50 0 endogenous,in-man CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N(C)c2ccccc2)o1 ZINC000032642711 356326163 /nfs/dbraw/zinc/32/61/63/356326163.db2.gz FJPLXOYIJDZFGX-UHFFFAOYSA-N -1 1 294.332 1.464 50 0 CDAAMM Cc1cc(=O)[n-]c(NNC(=S)NC2CCCCC2)n1 ZINC000017005280 356451352 /nfs/dbraw/zinc/45/13/52/356451352.db2.gz OZFSMAWJPPLGLE-UHFFFAOYSA-N -1 1 281.385 1.202 50 0 CDAAMM O=C(CSc1nccc(=O)[n-]1)NCc1ccccc1 ZINC000017972072 356465038 /nfs/dbraw/zinc/46/50/38/356465038.db2.gz BRMCRRLEGAJEID-UHFFFAOYSA-N -1 1 275.333 1.591 50 0 CDAAMM O=C(N[C@H](CO)Cc1ccc(F)cc1)c1ncccc1[O-] ZINC000361480098 358231839 /nfs/dbraw/zinc/23/18/39/358231839.db2.gz BKUAEWDSGLQBDK-LBPRGKRZSA-N -1 1 290.294 1.260 50 0 CDAAMM Cc1[n-]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1CCC(C)C ZINC000101449718 358846247 /nfs/dbraw/zinc/84/62/47/358846247.db2.gz OLQMDTFBGJKMBN-LLVKDONJSA-N -1 1 286.397 1.845 50 0 CDAAMM COc1ccc(CN2CCSCC2)cc1C(=O)[O-] ZINC000216509400 358948079 /nfs/dbraw/zinc/94/80/79/358948079.db2.gz AUFNCIYIKUOQHS-UHFFFAOYSA-N -1 1 267.350 1.942 50 0 CDAAMM Cc1cc([O-])c(C(=O)C=Cc2ccc(N(C)C)cc2)c(=O)o1 ZINC000033470931 359743480 /nfs/dbraw/zinc/74/34/80/359743480.db2.gz QSJDEBQAWBVIIF-HWYHOQROSA-N -1 1 299.326 1.981 50 0 CDAAMM C[C@H](NC(=O)CCC(C)(C)C)c1nc(CC(=O)[O-])n[nH]1 ZINC000426668936 360694545 /nfs/dbraw/zinc/69/45/45/360694545.db2.gz CSGXIOFJNLODMN-QMMMGPOBSA-N -1 1 282.344 1.435 50 0 CDAAMM C[C@H](NC(=O)CCC(C)(C)C)c1nnc(CC(=O)[O-])[nH]1 ZINC000426668936 360694549 /nfs/dbraw/zinc/69/45/49/360694549.db2.gz CSGXIOFJNLODMN-QMMMGPOBSA-N -1 1 282.344 1.435 50 0 CDAAMM CC(Cl)=CCS(=O)(=O)c1n[n-]c(C2CC2)n1 ZINC000606445151 375826176 /nfs/dbraw/zinc/82/61/76/375826176.db2.gz JLBXPCZEMRAHNI-GQCTYLIASA-N -1 1 261.734 1.598 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1ccc(O)c(Br)c1 ZINC000000016970 284866595 /nfs/dbraw/zinc/86/65/95/284866595.db2.gz JYCSJLSBGQOMIG-QPJJXVBHSA-N -1 1 299.149 1.500 50 0 CDAAMM O=c1[n-]c(N2CCOCC2)nc2c1Cc1ccccc1OC2 ZINC000095528396 285196533 /nfs/dbraw/zinc/19/65/33/285196533.db2.gz RYGZJWNGIUJIKR-UHFFFAOYSA-N -1 1 299.330 1.090 50 0 CDAAMM Cc1ccc(-n2cc(C(=O)[N-]c3nncs3)nn2)cc1 ZINC000033244665 397915998 /nfs/dbraw/zinc/91/59/98/397915998.db2.gz FZWUPLDPCFBVDO-UHFFFAOYSA-N -1 1 286.320 1.680 50 0 CDAAMM CCOC(=O)C(=O)C1=C([O-])c2[nH]c3ccccc3c2C1 ZINC000002294143 169784766 /nfs/dbraw/zinc/78/47/66/169784766.db2.gz GSYKINWVLHVYLT-JTQLQIEISA-N -1 1 271.272 1.655 50 0 CDAAMM O=C(CSc1nncs1)[N-]C(=O)c1ccccc1 ZINC000005101158 170066259 /nfs/dbraw/zinc/06/62/59/170066259.db2.gz GPDORVUTJPLGPQ-UHFFFAOYSA-N -1 1 279.346 1.587 50 0 CDAAMM C[C@]1(C(=O)[O-])C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000006007768 170168119 /nfs/dbraw/zinc/16/81/19/170168119.db2.gz JGJXGCZDMHNSGH-FZMZJTMJSA-N -1 1 263.293 1.294 50 0 CDAAMM CCc1ccc(CN2CCN(CCC(=O)[O-])CC2)s1 ZINC000035687352 172354843 /nfs/dbraw/zinc/35/48/43/172354843.db2.gz PZOVYMSMKMYQMW-UHFFFAOYSA-N -1 1 282.409 1.903 50 0 CDAAMM Cc1cc(=O)c2c(nn(-c3nc4ccccc4s3)c2[O-])[nH]1 ZINC000008769271 301065729 /nfs/dbraw/zinc/06/57/29/301065729.db2.gz HFSWBXBZBABYKP-UHFFFAOYSA-N -1 1 298.327 1.925 50 0 CDAAMM Cc1cc([O-])c2c(=O)n(-c3nc4ccccc4s3)nc-2[nH]1 ZINC000008769271 301065737 /nfs/dbraw/zinc/06/57/37/301065737.db2.gz HFSWBXBZBABYKP-UHFFFAOYSA-N -1 1 298.327 1.925 50 0 CDAAMM CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000534655152 328339239 /nfs/dbraw/zinc/33/92/39/328339239.db2.gz TUGJSKXUZASUCY-ZDUSSCGKSA-N -1 1 282.296 1.450 50 0 CDAAMM CC[C@@H](C)Cc1nc(Cc2cc(=O)[nH][n-]c2=O)n[nH]1 ZINC000952870156 910421215 /nfs/dbraw/zinc/42/12/15/910421215.db2.gz WBLMQBISRSRVET-SSDOTTSWSA-N -1 1 263.301 1.185 50 0 CDAAMM O=C([O-])[C@H]1Cc2nc[nH]c2CN1C/C=C/c1ccccc1 ZINC000095525798 185003519 /nfs/dbraw/zinc/00/35/19/185003519.db2.gz YDTPBEIHBCMVNF-NFBGWVBBSA-N -1 1 283.331 1.934 50 0 CDAAMM CCCc1cc(=O)[n-]c(SC[C@H]2CCOCO2)n1 ZINC000095946586 185038407 /nfs/dbraw/zinc/03/84/07/185038407.db2.gz OLTRYZDHWAQNAX-SNVBAGLBSA-N -1 1 270.354 1.578 50 0 CDAAMM CC(C)C[C@@H](NC(=O)Cc1ccccc1)[P@](=O)([O-])O ZINC000002497087 355971698 /nfs/dbraw/zinc/97/16/98/355971698.db2.gz NNHBNNKXEXPODI-ZDUSSCGKSA-N -1 1 285.280 1.895 50 0 CDAAMM Cc1cc(C(N)=O)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000010366462 356257881 /nfs/dbraw/zinc/25/78/81/356257881.db2.gz AKCLGQSHRGMYBI-UHFFFAOYSA-N -1 1 290.344 1.895 50 0 CDAAMM COc1cccc(C=C2SC(=O)[N-]C2=O)c1O ZINC000013713629 356354846 /nfs/dbraw/zinc/35/48/46/356354846.db2.gz YWULELJUDXQYSW-YVMONPNESA-N -1 1 251.263 1.725 50 0 CDAAMM CCCCn1c(=O)[nH]c([O-])c(Cc2ccc(F)cc2)c1=O ZINC000018220053 356470131 /nfs/dbraw/zinc/47/01/31/356470131.db2.gz NGWPNIMPCQUDKJ-UHFFFAOYSA-N -1 1 292.310 1.772 50 0 CDAAMM O=C([O-])c1ccccc1-c1nc(Br)n[nH]1 ZINC000066324841 357562193 /nfs/dbraw/zinc/56/21/93/357562193.db2.gz QLBIIHDSISGRRD-UHFFFAOYSA-N -1 1 268.070 1.932 50 0 CDAAMM Cc1cc(C)c(CC(=O)NC[C@H](C)c2nn[n-]n2)c(C)c1 ZINC000097102547 357972037 /nfs/dbraw/zinc/97/20/37/357972037.db2.gz ZXRYZEXYKATHLO-LBPRGKRZSA-N -1 1 287.367 1.587 50 0 CDAAMM COC(=O)c1cccc(Nc2nc(C)cc(=O)[n-]2)c1 ZINC000004368113 358594587 /nfs/dbraw/zinc/59/45/87/358594587.db2.gz AKWIPSXPQIMQCU-UHFFFAOYSA-N -1 1 259.265 1.609 50 0 CDAAMM C[N@H+]1CCCN([C@@H](C(=O)[O-])c2ccc3c(c2)OCO3)CC1 ZINC000217380129 358997078 /nfs/dbraw/zinc/99/70/78/358997078.db2.gz HDKMNYHJUHTWFB-CQSZACIVSA-N -1 1 292.335 1.179 50 0 CDAAMM CCOc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1OC ZINC000000134657 359138091 /nfs/dbraw/zinc/13/80/91/359138091.db2.gz MSXBWTVHLBNXJV-RMKNXTFCSA-N -1 1 278.333 1.439 50 0 CDAAMM Cc1nc2ccc(CC(=O)N[C@H](C)C(=O)[O-])cc2[nH]1 ZINC000426489447 360570535 /nfs/dbraw/zinc/57/05/35/360570535.db2.gz YVEGIKDHYFDZOC-SSDOTTSWSA-N -1 1 261.281 1.003 50 0 CDAAMM CC(C)C[C@@H](CC(=O)[O-])NC(=O)c1n[nH]cc1Cl ZINC000426537366 360997917 /nfs/dbraw/zinc/99/79/17/360997917.db2.gz ANBKBBQCSZIXPO-ZETCQYMHSA-N -1 1 273.720 1.682 50 0 CDAAMM Cc1nn(C)c(C)c1C(=O)O[C@@H](C)c1nc(C)cc(=O)[n-]1 ZINC000089599310 366882609 /nfs/dbraw/zinc/88/26/09/366882609.db2.gz GLYBAEAQKCJMRK-JTQLQIEISA-N -1 1 290.323 1.347 50 0 CDAAMM CNC(=O)CNC(=O)c1cc2ccccc2cc1[O-] ZINC000013012317 374176260 /nfs/dbraw/zinc/17/62/60/374176260.db2.gz NIANYQSXQTYWRZ-UHFFFAOYSA-N -1 1 258.277 1.021 50 0 CDAAMM Cc1cc(=O)[n-]c(NN=Cc2ccc(O)c(O)c2)n1 ZINC000254351629 374369151 /nfs/dbraw/zinc/36/91/51/374369151.db2.gz ZZQWAHSIUADDDR-UHFFFAOYSA-N -1 1 260.253 1.348 50 0 CDAAMM CC(=O)N=c1sccn1CC(=O)c1ccc([O-])cc1 ZINC000254759548 375468054 /nfs/dbraw/zinc/46/80/54/375468054.db2.gz UTUCKBYGTNJNQT-UHFFFAOYSA-N -1 1 276.317 1.585 50 0 CDAAMM O=C1[N-]C(=O)[C@H](Cc2ccc(-n3cccn3)cc2)S1 ZINC000004108906 284864289 /nfs/dbraw/zinc/86/42/89/284864289.db2.gz WOISTNUBYUGKNZ-NSHDSACASA-N -1 1 273.317 1.766 50 0 CDAAMM C[C@@H](NC(=O)CCCOc1ccccc1)c1nc(=O)[n-][nH]1 ZINC000215204830 390990243 /nfs/dbraw/zinc/99/02/43/390990243.db2.gz ASIVXFIIESFMLT-SNVBAGLBSA-N -1 1 290.323 1.134 50 0 CDAAMM Cc1ccc(-n2c(N)c(C=O)c(=O)[n-]c2=S)cc1 ZINC000000337994 292035557 /nfs/dbraw/zinc/03/55/57/292035557.db2.gz ZRLSLVFEBWYZMQ-UHFFFAOYSA-N -1 1 261.306 1.598 50 0 CDAAMM Cc1noc([C@@H](NC(=O)c2ncccc2[O-])C(C)C)n1 ZINC000097165488 397981915 /nfs/dbraw/zinc/98/19/15/397981915.db2.gz NBIUBIVSAHUXII-JTQLQIEISA-N -1 1 276.296 1.606 50 0 CDAAMM CNC(=O)CSc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000005154864 170071228 /nfs/dbraw/zinc/07/12/28/170071228.db2.gz QPGZFWWEAIDSFC-UHFFFAOYSA-N -1 1 275.333 1.275 50 0 CDAAMM O=C(Nc1ccccc1)[C@H]1CC(=O)c2n[n-]c(=S)n21 ZINC000005731460 170135110 /nfs/dbraw/zinc/13/51/10/170135110.db2.gz PJGPBMSNEAIYOH-MRVPVSSYSA-N -1 1 274.305 1.333 50 0 CDAAMM C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1nn[n-]n1 ZINC000044345434 175165027 /nfs/dbraw/zinc/16/50/27/175165027.db2.gz RFABRMCCTQUJJR-XBVVOLJWSA-N -1 1 289.383 1.983 50 0 CDAAMM Cc1noc(C[N-]S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000044454525 175176803 /nfs/dbraw/zinc/17/68/03/175176803.db2.gz YATBAKDMMMVXRC-UHFFFAOYSA-N -1 1 287.728 1.510 50 0 CDAAMM CC[C@@]1(C)Cc2ccccc2-c2nc(NN)[n-]c(=O)c21 ZINC000017162370 276539006 /nfs/dbraw/zinc/53/90/06/276539006.db2.gz USWIFQGRULOVFX-HNNXBMFYSA-N -1 1 270.336 1.946 50 0 CDAAMM Cc1nc(-n2nc(-c3cccs3)cc2N)[n-]c(=O)c1C ZINC000026421845 280181386 /nfs/dbraw/zinc/18/13/86/280181386.db2.gz USIAWHIXXGGYDA-UHFFFAOYSA-N -1 1 287.348 1.883 50 0 CDAAMM CC(C)c1nc(CN2Cc3[nH]cnc3C[C@@H]2C(=O)[O-])co1 ZINC000534658160 328341438 /nfs/dbraw/zinc/34/14/38/328341438.db2.gz VVVBLNGCXSSIPY-GFCCVEGCSA-N -1 1 290.323 1.533 50 0 CDAAMM CC(C)OC(=O)Cc1c([O-])[nH]c2ccccc2c1=O ZINC000000289907 527808017 /nfs/dbraw/zinc/80/80/17/527808017.db2.gz MCHXSPJPVQMDRO-UHFFFAOYSA-N -1 1 261.277 1.728 50 0 biogenic CDAAMM Cc1ocnc1C(=O)Nc1ccc(Oc2nnn[n-]2)cc1 ZINC000828215495 926074841 /nfs/dbraw/zinc/07/48/41/926074841.db2.gz VHSWKSCJAZBPHG-UHFFFAOYSA-N -1 1 286.251 1.541 50 0 CDAAMM Cc1ocnc1C(=O)Nc1ccc(Oc2nn[n-]n2)cc1 ZINC000828215495 926074849 /nfs/dbraw/zinc/07/48/49/926074849.db2.gz VHSWKSCJAZBPHG-UHFFFAOYSA-N -1 1 286.251 1.541 50 0 CDAAMM COc1ccccc1C(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095306977 342538633 /nfs/dbraw/zinc/53/86/33/342538633.db2.gz HJONZTPGAWXHER-JTQLQIEISA-N -1 1 287.323 1.228 50 0 CDAAMM COCCCCSc1nc2c(c(=O)[n-]1)CCC2 ZINC000095990990 185058266 /nfs/dbraw/zinc/05/82/66/185058266.db2.gz CUDIXOHUFCNNRQ-UHFFFAOYSA-N -1 1 254.355 1.777 50 0 CDAAMM O=C1[N-]C(=O)C2(Cc3ccccc3C2)c2ccccc21 ZINC000019909558 348746520 /nfs/dbraw/zinc/74/65/20/348746520.db2.gz FGGBUEBCJMAKDB-UHFFFAOYSA-N -1 1 263.296 1.993 50 0 CDAAMM CCC[C@@H](NCC(=O)N1CCc2ccccc2C1)C(=O)[O-] ZINC000036839843 363267470 /nfs/dbraw/zinc/26/74/70/363267470.db2.gz GIDLSXINSVCBRE-CQSZACIVSA-N -1 1 290.363 1.414 50 0 CDAAMM Cc1c(C)c(=O)oc2c(C)c(OCc3nn[n-]n3)ccc12 ZINC000002446029 355969857 /nfs/dbraw/zinc/96/98/57/355969857.db2.gz GFQRPCRCWGTXAA-UHFFFAOYSA-N -1 1 286.291 1.810 50 0 CDAAMM Cc1ccc(-n2c([O-])cc(=O)[nH]c2=O)cc1Cl ZINC000004993659 356048664 /nfs/dbraw/zinc/04/86/64/356048664.db2.gz QTHIFVZRAUUFBW-UHFFFAOYSA-N -1 1 252.657 1.621 50 0 CDAAMM Cc1nnc(N2CCN(Cc3ccccc3)CC2)[n-]c1=O ZINC000008673113 356145380 /nfs/dbraw/zinc/14/53/80/356145380.db2.gz DRDXDSPXZQAJCQ-UHFFFAOYSA-N -1 1 285.351 1.208 50 0 CDAAMM O=C(NCc1ccccn1)c1c[nH]c2ccccc2c1=O ZINC000012421838 356299572 /nfs/dbraw/zinc/29/95/72/356299572.db2.gz DFVXWDGKIAUAPD-UHFFFAOYSA-N -1 1 279.299 1.853 50 0 CDAAMM C[C@@H]1[C@H](C)Nc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2N1C ZINC000015974570 356428680 /nfs/dbraw/zinc/42/86/80/356428680.db2.gz CZBSHPURFSFINK-JGVFFNPUSA-N -1 1 293.371 1.393 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(F)cc2)n1 ZINC000017972113 356465056 /nfs/dbraw/zinc/46/50/56/356465056.db2.gz CUBRXBYVCDCAGT-UHFFFAOYSA-N -1 1 293.323 1.948 50 0 CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N(C)[C@@H](C)C(C)C)o1 ZINC000027231282 356704726 /nfs/dbraw/zinc/70/47/26/356704726.db2.gz MSPZRTCDEDSMNY-VIFPVBQESA-N -1 1 288.369 1.304 50 0 CDAAMM O=C1NCCCc2nc(-c3nnc(-c4ccccc4)o3)[n-]c21 ZINC000065434900 357541600 /nfs/dbraw/zinc/54/16/00/357541600.db2.gz IDERRNFBEFGDBI-UHFFFAOYSA-N -1 1 295.302 1.803 50 0 CDAAMM Cc1ccc(CC(=O)N(C)C[C@H](C)c2nn[n-]n2)s1 ZINC000095213396 358750418 /nfs/dbraw/zinc/75/04/18/358750418.db2.gz 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/nfs/dbraw/zinc/24/70/40/170247040.db2.gz GLQDMEMPZKBRJG-UHFFFAOYSA-N -1 1 292.320 1.542 50 0 CDAAMM Cc1n[nH]c(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1 ZINC000006824822 170247042 /nfs/dbraw/zinc/24/70/42/170247042.db2.gz GLQDMEMPZKBRJG-UHFFFAOYSA-N -1 1 292.320 1.542 50 0 CDAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N)c(N)c1 ZINC000003885518 260013439 /nfs/dbraw/zinc/01/34/39/260013439.db2.gz ADBXIRYZQXIXOA-UHFFFAOYSA-N -1 1 293.348 1.660 50 0 CDAAMM Cc1cccc(C=CC(=O)N(C)C[C@H](C)c2nn[n-]n2)c1 ZINC000095213713 265296993 /nfs/dbraw/zinc/29/69/93/265296993.db2.gz QSFUFAQVGVFXRL-GUOLPTJISA-N -1 1 285.351 1.783 50 0 CDAAMM COC(=O)c1ccc2c(c1)nc(-c1ccoc1)[n-]c2=O ZINC000089406892 277439517 /nfs/dbraw/zinc/43/95/17/277439517.db2.gz OLOSBCQPOSJCBN-UHFFFAOYSA-N -1 1 270.244 1.970 50 0 CDAAMM O=CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccccc32)CC1 ZINC000012391567 304723870 /nfs/dbraw/zinc/72/38/70/304723870.db2.gz CNEWPMKKATUNES-CQSZACIVSA-N -1 1 287.319 1.068 50 0 CDAAMM C[C@@H](NC(=O)c1c[nH]nc1C1CCCCC1)c1nn[n-]n1 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O=C(c1ncc2ccccc2c1[O-])N1CCO[C@@H](CF)C1 ZINC000616254930 342574703 /nfs/dbraw/zinc/57/47/03/342574703.db2.gz QJSQVADOVHPYDH-NSHDSACASA-N -1 1 290.294 1.751 50 0 CDAAMM O=C([O-])c1cccc(CNCc2n[nH]c(C3CC3)n2)c1 ZINC000263398879 362793441 /nfs/dbraw/zinc/79/34/41/362793441.db2.gz HNICWZOTVZPOES-UHFFFAOYSA-N -1 1 272.308 1.670 50 0 CDAAMM CCOC(=O)c1[n-]c(C(=O)OCC)c2c1OCCO2 ZINC000002563933 355974782 /nfs/dbraw/zinc/97/47/82/355974782.db2.gz PRLDMMBRDYVWRG-UHFFFAOYSA-N -1 1 269.253 1.139 50 0 CDAAMM O=C(c1ccccc1F)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095166697 357281499 /nfs/dbraw/zinc/28/14/99/357281499.db2.gz XJXHRCFPGQDSRP-VIFPVBQESA-N -1 1 275.287 1.359 50 0 CDAAMM N=c1oc2cc([O-])ccc2cc1C(=O)NC[C@@H]1CCCO1 ZINC000057523842 357358899 /nfs/dbraw/zinc/35/88/99/357358899.db2.gz ZGKSIVQCKNYNKT-NSHDSACASA-N -1 1 288.303 1.527 50 0 CDAAMM CC(C)Cc1cc(C(=O)N2CCC[C@@H]2C(=O)[O-])n[nH]1 ZINC000299746208 357702734 /nfs/dbraw/zinc/70/27/34/357702734.db2.gz VUISSGCJWLSFEF-LLVKDONJSA-N -1 1 265.313 1.297 50 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/nfs/dbraw/zinc/24/91/11/342249111.db2.gz XJNDJHAWIQPRDQ-UHFFFAOYSA-N -1 1 254.652 1.527 50 0 CDAAMM C[C@@H](NC(=O)c1c([O-])cccc1F)[C@@H]1CCOC1 ZINC000126323100 187232790 /nfs/dbraw/zinc/23/27/90/187232790.db2.gz ZZJJFMNYZQFJOV-RKDXNWHRSA-N -1 1 253.273 1.686 50 0 CDAAMM Cc1cc(=O)[n-]c(Nc2ccc(N3CCOCC3)cc2)n1 ZINC000005625855 136394590 /nfs/dbraw/zinc/39/45/90/136394590.db2.gz DQYRUPXSBQLLHC-UHFFFAOYSA-N -1 1 286.335 1.659 50 0 CDAAMM Cn1c(CNC(=O)C[C@H]2CCCCO2)n[n-]c1=S ZINC000087298317 362300200 /nfs/dbraw/zinc/30/02/00/362300200.db2.gz OXXUJDXULJZKNR-MRVPVSSYSA-N -1 1 270.358 1.053 50 0 CDAAMM CC[C@@H](Cn1ccnc1)NC(=O)c1ccc(F)c([O-])c1 ZINC000584885481 349343325 /nfs/dbraw/zinc/34/33/25/349343325.db2.gz KKPKCUIRRGWCKP-NSHDSACASA-N -1 1 277.299 1.936 50 0 CDAAMM COc1ccccc1C[C@@H](C)CC(=O)Nc1nnn[n-]1 ZINC000107346512 186170978 /nfs/dbraw/zinc/17/09/78/186170978.db2.gz HAQZPHZDTQKVCW-SECBINFHSA-N -1 1 275.312 1.416 50 0 CDAAMM COc1ccccc1C[C@@H](C)CC(=O)Nc1nn[n-]n1 ZINC000107346512 186170980 /nfs/dbraw/zinc/17/09/80/186170980.db2.gz HAQZPHZDTQKVCW-SECBINFHSA-N -1 1 275.312 1.416 50 0 CDAAMM CCc1nc(C)c(C(=O)Nc2n[n-]c(C(F)(F)F)n2)o1 ZINC000292424215 198284200 /nfs/dbraw/zinc/28/42/00/198284200.db2.gz FYMMRUDJTSCDPA-UHFFFAOYSA-N -1 1 289.217 1.935 50 0 CDAAMM Cc1cc(C(=O)/N=c2/ccnc3n(C)[n-]cc2-3)c(C)o1 ZINC000239636989 363308615 /nfs/dbraw/zinc/30/86/15/363308615.db2.gz BIBPAWBODOOTKN-UHFFFAOYSA-N -1 1 270.292 1.804 50 0 CDAAMM O=C([O-])C[C@@H](NC(=O)C(F)(F)F)c1ccccc1 ZINC000002462049 355971231 /nfs/dbraw/zinc/97/12/31/355971231.db2.gz SFOGCHRKQFVQON-MRVPVSSYSA-N -1 1 261.199 1.881 50 0 CDAAMM COCCCn1c(CCn2cc(C)cn2)n[n-]c1=S ZINC000002790870 356107374 /nfs/dbraw/zinc/10/73/74/356107374.db2.gz FDLLAXZWWKACDE-UHFFFAOYSA-N -1 1 281.385 1.725 50 0 CDAAMM CCc1cc(=O)oc2cc(C)cc(OCc3nn[n-]n3)c12 ZINC000013115594 356337613 /nfs/dbraw/zinc/33/76/13/356337613.db2.gz HIHQVZHVAGTQBZ-UHFFFAOYSA-N -1 1 286.291 1.756 50 0 CDAAMM Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)[O-])cc1 ZINC000079701276 358078643 /nfs/dbraw/zinc/07/86/43/358078643.db2.gz PPKKLDNHMHGEHZ-UHFFFAOYSA-N -1 1 292.316 1.889 50 0 CDAAMM Cc1nc2[n-]cnn2c(=O)c1Cc1ccccc1Cl ZINC000100137498 358821214 /nfs/dbraw/zinc/82/12/14/358821214.db2.gz DXJZAXMSQGRBKM-UHFFFAOYSA-N -1 1 274.711 1.970 50 0 CDAAMM CC(C)(C)c1cc(CNC(=O)c2ccc([O-])cn2)[nH]n1 ZINC000216256625 358933414 /nfs/dbraw/zinc/93/34/14/358933414.db2.gz BCZYXBCZXSZWRL-UHFFFAOYSA-N -1 1 274.324 1.738 50 0 CDAAMM CC[C@H](C)[C@@H](C(=O)N(C)Cc1nn[n-]n1)c1ccccc1 ZINC000095274629 359066481 /nfs/dbraw/zinc/06/64/81/359066481.db2.gz DRJSVOYXPJAFSG-SMDDNHRTSA-N -1 1 287.367 1.988 50 0 CDAAMM Nc1[nH]c(=S)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000011919890 360439946 /nfs/dbraw/zinc/43/99/46/360439946.db2.gz UCKQUBPQJKYGAI-UHFFFAOYSA-N -1 1 268.323 1.328 50 0 CDAAMM COCC1(CNC(=O)c2cncc([O-])c2)CCC1 ZINC000282331492 364060211 /nfs/dbraw/zinc/06/02/11/364060211.db2.gz WVUXXPVNVFKXKV-UHFFFAOYSA-N -1 1 250.298 1.334 50 0 CDAAMM COc1cc(/C=C2\NC(=S)[N-]C2=O)cc(OC)c1OC ZINC000016195169 367784741 /nfs/dbraw/zinc/78/47/41/367784741.db2.gz YQOWIEYZKNQKNQ-YWEYNIOJSA-N -1 1 294.332 1.058 50 0 CDAAMM CSCCN(C)C(=O)c1c(C)nc(C(C)C)[n-]c1=O ZINC000083996758 541949926 /nfs/dbraw/zinc/94/99/26/541949926.db2.gz WWILUGOTPLMDJK-UHFFFAOYSA-N -1 1 283.397 1.637 50 0 CDAAMM O=c1[n-]c(=S)[nH]c2c1[C@H]1c3ccccc3OC[C@@H]1CO2 ZINC000009058817 285195252 /nfs/dbraw/zinc/19/52/52/285195252.db2.gz RYQXQUCPANUNJV-GMSGAONNSA-N -1 1 288.328 1.965 50 0 biogenic CDAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(=O)OC)n1 ZINC000005154785 170071494 /nfs/dbraw/zinc/07/14/94/170071494.db2.gz ZMGZQYLHHOWVNL-ZETCQYMHSA-N -1 1 256.327 1.376 50 0 CDAAMM Cc1ccccc1NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000005237889 170078417 /nfs/dbraw/zinc/07/84/17/170078417.db2.gz JHZQTWJCSGCSGG-UHFFFAOYSA-N -1 1 290.348 1.391 50 0 CDAAMM COC(=O)Cc1cc(=O)[n-]c(SC[C@H]2CCCCO2)n1 ZINC000006653985 170222837 /nfs/dbraw/zinc/22/28/37/170222837.db2.gz TUVZENIHSYKICU-SNVBAGLBSA-N -1 1 298.364 1.147 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1ccccc1Br ZINC000000434180 280281078 /nfs/dbraw/zinc/28/10/78/280281078.db2.gz AYQJWWJGQLZSNT-VMPITWQZSA-N -1 1 283.150 1.794 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1cc(O)ccc1Br ZINC000017136191 280281207 /nfs/dbraw/zinc/28/12/07/280281207.db2.gz STEIGBKZKRWZFN-XBXARRHUSA-N -1 1 299.149 1.500 50 0 CDAAMM O=c1cc(-c2ccccn2)nc(-c2ccccn2)[n-]1 ZINC000013395043 280393287 /nfs/dbraw/zinc/39/32/87/280393287.db2.gz OZAVFFYYPFJJDV-UHFFFAOYSA-N -1 1 250.261 1.894 50 0 CDAAMM Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CC(=O)[O-] ZINC000100126725 281701116 /nfs/dbraw/zinc/70/11/16/281701116.db2.gz PGDJQYVOKQBXJI-JTQLQIEISA-N -1 1 250.229 1.639 50 0 CDAAMM Cc1cc(NCc2n[nH]c(=O)[n-]2)nc(N2CCCCC2)n1 ZINC001506423315 975159876 /nfs/dbraw/zinc/15/98/76/975159876.db2.gz VRZSOUOAXUNGQQ-UHFFFAOYSA-N -1 1 289.343 1.211 50 0 CDAAMM C[C@@H](CN(C)C(=O)c1cccc2c1CCC2)c1nn[n-]n1 ZINC000124548259 187142293 /nfs/dbraw/zinc/14/22/93/187142293.db2.gz GVANOYJQDDSFLW-JTQLQIEISA-N -1 1 285.351 1.564 50 0 CDAAMM C[C@@H](CNC(=O)c1cn(C)c2ccccc12)c1nn[n-]n1 ZINC000097377525 356102545 /nfs/dbraw/zinc/10/25/45/356102545.db2.gz XFOWBYAIGPHZKM-VIFPVBQESA-N -1 1 284.323 1.225 50 0 CDAAMM CCOC(=O)Cc1cc(=O)oc2cc(O)cc([O-])c12 ZINC000026476643 356694200 /nfs/dbraw/zinc/69/42/00/356694200.db2.gz ONXVDIQDSYRPNN-UHFFFAOYSA-N -1 1 264.233 1.310 50 0 biogenic CDAAMM O=S(=O)(N[C@@H]1CCC[NH2+]C1)c1c(F)cc(F)cc1F ZINC000037908914 357508476 /nfs/dbraw/zinc/50/84/76/357508476.db2.gz JISQAOSCYBREHC-MRVPVSSYSA-N -1 1 294.298 1.134 50 0 CDAAMM C[C@@H](C(=O)N(C)CCC(=O)[O-])N1CCc2ccccc2C1 ZINC000299751885 358082708 /nfs/dbraw/zinc/08/27/08/358082708.db2.gz SDIRYMDGHJFXTG-LBPRGKRZSA-N -1 1 290.363 1.366 50 0 CDAAMM CCNC(=O)CN1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095356326 358684068 /nfs/dbraw/zinc/68/40/68/358684068.db2.gz DWGBGPSJEIGNKK-AWEZNQCLSA-N -1 1 290.363 1.700 50 0 CDAAMM CO[C@@H]1CCCN(C(=O)c2ccc(F)c([O-])c2)C1 ZINC000216383972 358942216 /nfs/dbraw/zinc/94/22/16/358942216.db2.gz KZBWNLAOSHZDOT-SNVBAGLBSA-N -1 1 253.273 1.782 50 0 CDAAMM CC[C@@H](Sc1nc2n[nH]cc2c(=O)[nH]1)C(=O)OC ZINC000004249725 373468554 /nfs/dbraw/zinc/46/85/54/373468554.db2.gz QZNRBQCJJZPGBW-ZCFIWIBFSA-N -1 1 268.298 1.102 50 0 CDAAMM Cc1cc(OCc2nn[n-]n2)c2c(C)cc(=O)oc2c1 ZINC000006131215 170178904 /nfs/dbraw/zinc/17/89/04/170178904.db2.gz XNPMRPZGZFPQEM-UHFFFAOYSA-N -1 1 272.264 1.502 50 0 CDAAMM O=S(=O)([N-]Cc1ccccn1)c1cc(F)ccc1F ZINC000006715489 170231579 /nfs/dbraw/zinc/23/15/79/170231579.db2.gz KZSRPTWOCBSTRN-UHFFFAOYSA-N -1 1 284.287 1.838 50 0 CDAAMM CCOC(=O)c1ccccc1[N-]S(=O)(=O)CC ZINC000008227406 170326060 /nfs/dbraw/zinc/32/60/60/170326060.db2.gz ZFTWUJAGOWIWTR-UHFFFAOYSA-N -1 1 257.311 1.625 50 0 CDAAMM CCC[C@@H]1C=CCN1Cc1cnc(NCC(=O)[O-])nc1 ZINC000534590776 328318171 /nfs/dbraw/zinc/31/81/71/328318171.db2.gz VQQYQHNFXNKFKK-GFCCVEGCSA-N -1 1 276.340 1.514 50 0 CDAAMM Cc1nnc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]cn3)C2)s1 ZINC000299787735 811094546 /nfs/dbraw/zinc/09/45/46/811094546.db2.gz XMTPUTAJCKCLHT-JTQLQIEISA-N -1 1 291.380 1.722 50 0 CDAAMM CN1Cc2ccccc2C[C@@H]1CNc1nccnc1C(=O)[O-] ZINC001506423336 975159664 /nfs/dbraw/zinc/15/96/64/975159664.db2.gz FJYHKBPEDHEPMD-CYBMUJFWSA-N -1 1 298.346 1.643 50 0 CDAAMM CCc1noc(C)c1C(=O)[N-]c1nc(C)ns1 ZINC000096443187 230373628 /nfs/dbraw/zinc/37/36/28/230373628.db2.gz IGVZQQDOFPIBKA-UHFFFAOYSA-N -1 1 252.299 1.958 50 0 CDAAMM CCC[C@@H](NC(=O)C=Cc1ccc(O)cc1)c1nn[n-]n1 ZINC000126563679 187248260 /nfs/dbraw/zinc/24/82/60/187248260.db2.gz WHNYPYSFWVTKTI-UVMWJGKXSA-N -1 1 287.323 1.576 50 0 CDAAMM C[C@H](CNC(=O)c1ncccc1[O-])Cn1ccnc1 ZINC000127446404 187306335 /nfs/dbraw/zinc/30/63/35/187306335.db2.gz WTKHUOJBVWRLDW-SNVBAGLBSA-N -1 1 260.297 1.050 50 0 CDAAMM [O-]c1c(Cl)cc(CN=Nc2nn[nH]n2)cc1Cl ZINC000006219636 345827487 /nfs/dbraw/zinc/82/74/87/345827487.db2.gz VOOFZGBSPCBRAT-UHFFFAOYSA-N -1 1 273.083 1.658 50 0 CDAAMM Cc1cc(-c2nnc([N-]C(=O)c3cc(C)on3)o2)n(C)n1 ZINC000013615060 365956671 /nfs/dbraw/zinc/95/66/71/365956671.db2.gz YCJBFBOTBJJIIA-UHFFFAOYSA-N -1 1 288.267 1.327 50 0 CDAAMM O=C([O-])c1ccccc1S(=O)(=O)Nc1cccnc1 ZINC000000130358 355889345 /nfs/dbraw/zinc/88/93/45/355889345.db2.gz FUPNWBMKEPSZTI-UHFFFAOYSA-N -1 1 278.289 1.581 50 0 CDAAMM CCCC[C@@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000004402232 356030870 /nfs/dbraw/zinc/03/08/70/356030870.db2.gz WBPPFUHFLUZQRR-RXMQYKEDSA-N -1 1 277.189 1.944 50 0 CDAAMM Cc1nc(SC(F)F)[nH]c(=O)c1CCC(=O)[O-] ZINC000012505050 356302520 /nfs/dbraw/zinc/30/25/20/356302520.db2.gz UGULEEYSFURWOL-UHFFFAOYSA-N -1 1 264.253 1.410 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)n1 ZINC000015911755 356427016 /nfs/dbraw/zinc/42/70/16/356427016.db2.gz IDRXEIQQHBNSNZ-QWRGUYRKSA-N -1 1 295.408 1.960 50 0 CDAAMM CO[N-]C(=O)[C@@H]1CC(=O)N(c2ccc(C)c(F)c2)C1 ZINC000025826743 356683553 /nfs/dbraw/zinc/68/35/53/356683553.db2.gz WUFFZZYQAKQWQW-SECBINFHSA-N -1 1 266.272 1.165 50 0 CDAAMM CC[C@@H](NC(=O)c1ccc([O-])c(F)c1)C1CC(O)C1 ZINC000220437861 359173285 /nfs/dbraw/zinc/17/32/85/359173285.db2.gz OZISKSDDBODWFQ-RTYFJBAXSA-N -1 1 267.300 1.811 50 0 CDAAMM COCCN1C[C@@H](Cc2cc([O-])c(F)c(F)c2)CC1=O ZINC000220460544 359175058 /nfs/dbraw/zinc/17/50/58/359175058.db2.gz GWYPZVHJUFAVBM-JTQLQIEISA-N -1 1 285.290 1.708 50 0 CDAAMM COC(=O)c1c[n-]c(S(=O)(=O)CCc2ccccc2)n1 ZINC000408515183 359904879 /nfs/dbraw/zinc/90/48/79/359904879.db2.gz ZYOMDLFVSLUPDA-UHFFFAOYSA-N -1 1 294.332 1.213 50 0 CDAAMM CCN(CC)C(=O)CSc1nc2c(c(=O)[n-]1)CCC2 ZINC000011905461 360419961 /nfs/dbraw/zinc/41/99/61/360419961.db2.gz JJLQJDRXICAYFA-UHFFFAOYSA-N -1 1 281.381 1.219 50 0 CDAAMM CCc1cc(C(=O)N(CCC(=O)[O-])C[C@@H]2CCCO2)n[nH]1 ZINC000299753023 375208946 /nfs/dbraw/zinc/20/89/46/375208946.db2.gz WNSVWJXIAKZBFO-NSHDSACASA-N -1 1 295.339 1.068 50 0 CDAAMM O=C([O-])c1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000004913991 170040620 /nfs/dbraw/zinc/04/06/20/170040620.db2.gz KUHLMKHDNRIUEF-UHFFFAOYSA-N -1 1 278.289 1.581 50 0 CDAAMM COC(=O)CCc1cc2c(C)cc(=O)oc2cc1[O-] ZINC000006760811 170241605 /nfs/dbraw/zinc/24/16/05/170241605.db2.gz AHVJWSQRGJLXFU-UHFFFAOYSA-N -1 1 262.261 1.913 50 0 biogenic CDAAMM CCCCC[C@@H](C)NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000009500318 170379150 /nfs/dbraw/zinc/37/91/50/170379150.db2.gz PXBPLHUSKRYIBV-SECBINFHSA-N -1 1 298.412 1.529 50 0 CDAAMM CN1CCC[C@@H](Nc2ncc(C(=O)[O-])cc2Cl)C1 ZINC000040716199 174383263 /nfs/dbraw/zinc/38/32/63/174383263.db2.gz SGFURSZAJLSXOG-SECBINFHSA-N -1 1 269.732 1.939 50 0 CDAAMM O=C([O-])C1CN(Cc2cnn(-c3ccccc3)c2)C1 ZINC000071174043 176053570 /nfs/dbraw/zinc/05/35/70/176053570.db2.gz XWBPCPHTRGKPMH-UHFFFAOYSA-N -1 1 257.293 1.389 50 0 CDAAMM Cc1nc(SCc2ncnn2CC(C)C)[n-]c(=O)c1C ZINC000097233458 323207559 /nfs/dbraw/zinc/20/75/59/323207559.db2.gz DRJUXZXJPHQKFT-UHFFFAOYSA-N -1 1 293.396 1.927 50 0 CDAAMM CC(C)[C@@H](O)CC[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000089791268 327173350 /nfs/dbraw/zinc/17/33/50/327173350.db2.gz VBJJCTCYAJLDCW-NSHDSACASA-N -1 1 293.335 1.650 50 0 CDAAMM CO[C@H]1COC[C@@H]1NC(=O)Cc1ccc([O-])c(Cl)c1 ZINC000670447583 483002158 /nfs/dbraw/zinc/00/21/58/483002158.db2.gz CZGXDWGBTGOJAK-JQWIXIFHSA-N -1 1 285.727 1.118 50 0 CDAAMM O=C(NCCn1ccccc1=O)c1cc(F)ccc1[O-] ZINC000095964252 185044342 /nfs/dbraw/zinc/04/43/42/185044342.db2.gz WVAGIUAXPCJCFB-UHFFFAOYSA-N -1 1 276.267 1.123 50 0 CDAAMM COC(=O)c1ccc(NC([O-])=NC(=O)C(F)(F)F)cc1 ZINC000000217617 355897651 /nfs/dbraw/zinc/89/76/51/355897651.db2.gz VFSCHBVCAQAFOM-UHFFFAOYSA-N -1 1 290.197 1.684 50 0 CDAAMM COC(=O)c1ccc(NC(=O)[N-]C(=O)C(F)(F)F)cc1 ZINC000000217617 355897653 /nfs/dbraw/zinc/89/76/53/355897653.db2.gz VFSCHBVCAQAFOM-UHFFFAOYSA-N -1 1 290.197 1.684 50 0 CDAAMM Cc1cc2[nH]c3cc(S(=O)(=O)[O-])ccc3n2n1 ZINC000002505889 355972143 /nfs/dbraw/zinc/97/21/43/355972143.db2.gz GQQKOBSWEJXCQE-UHFFFAOYSA-N -1 1 251.267 1.371 50 0 CDAAMM O=C([O-])c1ccc(NC(=O)CSc2c[nH]nn2)cc1 ZINC000004386617 356332160 /nfs/dbraw/zinc/33/21/60/356332160.db2.gz KNIBXVPTVFZRMK-UHFFFAOYSA-N -1 1 278.293 1.234 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)NC2CCCCC2)n1 ZINC000013424179 356345803 /nfs/dbraw/zinc/34/58/03/356345803.db2.gz KHHFQNJSIPILGF-UHFFFAOYSA-N -1 1 281.381 1.619 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1cccc(Br)c1 ZINC000015773085 356424349 /nfs/dbraw/zinc/42/43/49/356424349.db2.gz GXDGBBXEVFVQKI-YVMONPNESA-N -1 1 283.150 1.794 50 0 CDAAMM C[C@H](NC(=O)OC(C)(C)C)c1nc(CC(=O)[O-])n[nH]1 ZINC000019093551 356475089 /nfs/dbraw/zinc/47/50/89/356475089.db2.gz FADRJUMYOZQSFZ-LURJTMIESA-N -1 1 270.289 1.018 50 0 CDAAMM C[C@H](NC(=O)OC(C)(C)C)c1nnc(CC(=O)[O-])[nH]1 ZINC000019093551 356475091 /nfs/dbraw/zinc/47/50/91/356475091.db2.gz FADRJUMYOZQSFZ-LURJTMIESA-N -1 1 270.289 1.018 50 0 CDAAMM CN(CC(=O)c1ccc([O-])cc1)C(=O)[C@H]1CCCO1 ZINC000067458656 357609321 /nfs/dbraw/zinc/60/93/21/357609321.db2.gz YQEGFNDHDHTLRT-CYBMUJFWSA-N -1 1 263.293 1.212 50 0 CDAAMM [O-][C@@]1(C(F)(F)F)CC(C2(CO)CCCCC2)=NO1 ZINC000000054178 358075440 /nfs/dbraw/zinc/07/54/40/358075440.db2.gz YKGFAHNBCMLYMZ-JTQLQIEISA-N -1 1 267.247 1.956 50 0 CDAAMM COC[C@@H]([N-]c1nnc(C2CCC2)o1)c1ccnn1C ZINC000095354762 358683704 /nfs/dbraw/zinc/68/37/04/358683704.db2.gz CWDWWERXGQFXCM-SNVBAGLBSA-N -1 1 277.328 1.870 50 0 CDAAMM Cc1nn(C)c(C)c1CC(=O)[N-]OCc1ccccc1 ZINC000025039026 359336229 /nfs/dbraw/zinc/33/62/29/359336229.db2.gz JKNPILZOACMAHB-UHFFFAOYSA-N -1 1 273.336 1.827 50 0 CDAAMM O=C([O-])CC[C@H]1CCCCN1C(=O)c1[nH]ncc1Cl ZINC000426580911 360685621 /nfs/dbraw/zinc/68/56/21/360685621.db2.gz CXGAOZQIDNTNDZ-MRVPVSSYSA-N -1 1 285.731 1.923 50 0 CDAAMM CC(=O)N1C(=S)[N-]C(=O)C1=Cc1ccc2c(c1)OCO2 ZINC000000360645 361683440 /nfs/dbraw/zinc/68/34/40/361683440.db2.gz RCHKYRXDTVHNNT-RUDMXATFSA-N -1 1 290.300 1.019 50 0 CDAAMM CCc1oc(C(=O)N2C[C@H]2C(=O)[O-])cc1CN1CCCC1 ZINC000063857466 370567028 /nfs/dbraw/zinc/56/70/28/370567028.db2.gz FUUABLVKPRFOOQ-PIJUOJQZSA-N -1 1 292.335 1.347 50 0 CDAAMM O=C(NCCC[C@H]1CCOC1)c1ncccc1[O-] ZINC000221227849 373995265 /nfs/dbraw/zinc/99/52/65/373995265.db2.gz LJPOPYORARBJRP-JTQLQIEISA-N -1 1 250.298 1.334 50 0 CDAAMM CCCC(=O)OCCc1c(C)nc(SC)[n-]c1=O ZINC000004002889 375837070 /nfs/dbraw/zinc/83/70/70/375837070.db2.gz SCXSTLUBTCGWIR-UHFFFAOYSA-N -1 1 270.354 1.686 50 0 CDAAMM CNC(=O)c1nnsc1[N-]c1ccccc1F ZINC000001417115 378169935 /nfs/dbraw/zinc/16/99/35/378169935.db2.gz GJEUCWZAMUAADI-UHFFFAOYSA-N -1 1 252.274 1.780 50 0 CDAAMM Cc1cc([N-]C(=O)c2nnn(-c3ccc(F)cc3)n2)no1 ZINC000075163578 391597870 /nfs/dbraw/zinc/59/78/70/391597870.db2.gz JNGYUWWPWIGJQU-UHFFFAOYSA-N -1 1 288.242 1.350 50 0 CDAAMM O=c1c2n[n-]c(=S)n2ccn1Cc1ccc(F)cc1 ZINC000101030648 397760559 /nfs/dbraw/zinc/76/05/59/397760559.db2.gz ADSHYTPTVKDRFK-UHFFFAOYSA-N -1 1 276.296 1.741 50 0 CDAAMM CCCc1cc(=O)[n-]c(S[C@@H]2CCOC2=O)n1 ZINC000018155870 170744626 /nfs/dbraw/zinc/74/46/26/170744626.db2.gz MVGCELVGLNNQRJ-MRVPVSSYSA-N -1 1 254.311 1.542 50 0 CDAAMM Cc1nc(-c2ncc(C(=O)N(C)C)c(=O)[n-]2)cs1 ZINC000091663870 302538760 /nfs/dbraw/zinc/53/87/60/302538760.db2.gz QCMWJGQRWXPJHH-UHFFFAOYSA-N -1 1 264.310 1.316 50 0 CDAAMM Cc1cnn([C@@H](C)CNC(=O)c2ccc([O-])cn2)c1 ZINC000534588989 328317105 /nfs/dbraw/zinc/31/71/05/328317105.db2.gz QQHHALSBQZCXIX-JTQLQIEISA-N -1 1 260.297 1.283 50 0 CDAAMM O=C(NCC[C@H]1CCCOC1)c1cnc(C2CC2)[n-]c1=O ZINC000534642895 328329128 /nfs/dbraw/zinc/32/91/28/328329128.db2.gz FKKPXTFMKKIESG-SNVBAGLBSA-N -1 1 291.351 1.606 50 0 CDAAMM CCOC(=O)c1cnc(Cc2ccccc2)[n-]c1=O ZINC000018166082 825764411 /nfs/dbraw/zinc/76/44/11/825764411.db2.gz WAAOLPYZLDWYBC-UHFFFAOYSA-N -1 1 258.277 1.537 50 0 CDAAMM Cc1cc(C[C@@H](C)NC(=O)c2ccc(F)c([O-])c2)[nH]n1 ZINC001362569563 971412433 /nfs/dbraw/zinc/41/24/33/971412433.db2.gz QSMFGTGBTWGSFR-MRVPVSSYSA-N -1 1 277.299 1.924 50 0 CDAAMM CCN(Cc1cn(C)nn1)C(=O)c1cc(Cl)ccc1[O-] ZINC000096005950 185062729 /nfs/dbraw/zinc/06/27/29/185062729.db2.gz GLAIQKFRXVUHKM-UHFFFAOYSA-N -1 1 294.742 1.836 50 0 CDAAMM C[C@H]1CCCN(C(=O)c2c[n-]c3c(cnn3C)c2=O)[C@H]1C ZINC000119282843 342151457 /nfs/dbraw/zinc/15/14/57/342151457.db2.gz UBIQMELPDSUYOO-UWVGGRQHSA-N -1 1 288.351 1.935 50 0 CDAAMM C[C@@H](OC1CCCCCC1)C(=O)Nc1nnn[n-]1 ZINC000125496653 187187942 /nfs/dbraw/zinc/18/79/42/187187942.db2.gz IFFMKWVCJFLVBJ-MRVPVSSYSA-N -1 1 253.306 1.266 50 0 CDAAMM C[C@@H](OC1CCCCCC1)C(=O)Nc1nn[n-]n1 ZINC000125496653 187187943 /nfs/dbraw/zinc/18/79/43/187187943.db2.gz IFFMKWVCJFLVBJ-MRVPVSSYSA-N -1 1 253.306 1.266 50 0 CDAAMM CCCc1cc(=O)n(-c2ccc(S(N)(=O)=O)cc2)[n-]1 ZINC000000092092 355886297 /nfs/dbraw/zinc/88/62/97/355886297.db2.gz KUWIUKDTAAKDFE-UHFFFAOYSA-N -1 1 281.337 1.227 50 0 CDAAMM COC(=O)c1nn(-c2cccc(Cl)c2)c([O-])cc1=O ZINC000000170187 355893434 /nfs/dbraw/zinc/89/34/34/355893434.db2.gz CKECTAREXPOXQA-UHFFFAOYSA-N -1 1 280.667 1.378 50 0 CDAAMM CCO[N-]C(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1 ZINC000022874322 356236088 /nfs/dbraw/zinc/23/60/88/356236088.db2.gz ZLXDIPCJAOLYHS-LBPRGKRZSA-N -1 1 276.336 1.670 50 0 CDAAMM CCS(=O)(=O)N1CCC[C@H](c2n[n-]c(=S)n2C)C1 ZINC000013322635 356343644 /nfs/dbraw/zinc/34/36/44/356343644.db2.gz IVFRVIUMRUVYCA-QMMMGPOBSA-N -1 1 290.414 1.007 50 0 CDAAMM Cc1cc(C[C@@H](C)NC(=O)c2c([O-])cccc2F)[nH]n1 ZINC000130247090 360932541 /nfs/dbraw/zinc/93/25/41/360932541.db2.gz NJCYAGPWUJUZTJ-MRVPVSSYSA-N -1 1 277.299 1.924 50 0 CDAAMM O=C(CC1(Cn2cccc2)CCCCC1)Nc1nnn[n-]1 ZINC000409413071 364092307 /nfs/dbraw/zinc/09/23/07/364092307.db2.gz BIHOZHUJCZJKKG-UHFFFAOYSA-N -1 1 288.355 1.981 50 0 CDAAMM O=C(CC1(Cn2cccc2)CCCCC1)Nc1nn[n-]n1 ZINC000409413071 364092313 /nfs/dbraw/zinc/09/23/13/364092313.db2.gz BIHOZHUJCZJKKG-UHFFFAOYSA-N -1 1 288.355 1.981 50 0 CDAAMM CN(C(=O)CSc1nc(N)cc(=O)[n-]1)c1ccccc1 ZINC000018210700 367006927 /nfs/dbraw/zinc/00/69/27/367006927.db2.gz FOIZOEQPTTUHBT-UHFFFAOYSA-N -1 1 290.348 1.107 50 0 biogenic,in-vitro CDAAMM Cc1nc2[n-]c(NC(=O)c3cccs3)nn2c(=O)c1C ZINC000100650757 291462357 /nfs/dbraw/zinc/46/23/57/291462357.db2.gz STICLZLYLILOJW-UHFFFAOYSA-N -1 1 289.320 1.348 50 0 CDAAMM COc1ccc(NC(=O)CSCc2cc(=O)[nH][n-]2)cc1 ZINC000002877261 373218452 /nfs/dbraw/zinc/21/84/52/373218452.db2.gz RLHHPUBCFKKAIP-UHFFFAOYSA-N -1 1 293.348 1.996 50 0 CDAAMM O=C([O-])[C@H](Cc1cnc[nH]1)NC(=S)Nc1ccccc1 ZINC000002290622 373740550 /nfs/dbraw/zinc/74/05/50/373740550.db2.gz VNJYWYZOAOWLIT-NSHDSACASA-N -1 1 290.348 1.392 50 0 CDAAMM C[C@H](NC(=O)Cc1sc(N)nc1[O-])c1ccccc1 ZINC000013151274 374657772 /nfs/dbraw/zinc/65/77/72/374657772.db2.gz PAQVLOMEBGZZRY-WCBMZHEXSA-N -1 1 277.349 1.211 50 0 CDAAMM O=C(NCCCCN1CCCCC1=O)c1cncc([O-])c1 ZINC000095395247 374902539 /nfs/dbraw/zinc/90/25/39/374902539.db2.gz YTEPLQURMQOCJT-UHFFFAOYSA-N -1 1 291.351 1.310 50 0 CDAAMM COc1ccc(C=NNc2nc(C)cc(=O)[n-]2)c(OC)c1 ZINC000254799160 375563940 /nfs/dbraw/zinc/56/39/40/375563940.db2.gz UTJFKPVTBULLGV-UHFFFAOYSA-N -1 1 288.307 1.954 50 0 CDAAMM CO[C@H]1CC[C@H](NC(=O)c2ccc([O-])cn2)CC1 ZINC000240228075 376016592 /nfs/dbraw/zinc/01/65/92/376016592.db2.gz KFSNXXWKKNRYMN-HOMQSWHASA-N -1 1 250.298 1.475 50 0 CDAAMM CC1=NN(C(=O)c2ccccc2[O-])[C@@](O)(C(F)F)C1 ZINC000006202716 170182423 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298208350 /nfs/dbraw/zinc/20/83/50/298208350.db2.gz FTUNTOJBCCBQIP-OCCSQVGLSA-N -1 1 290.363 1.583 50 0 CDAAMM Cc1c[nH]c(CN2CCCC[C@@H]2CCC(=O)[O-])n1 ZINC000097594925 301024083 /nfs/dbraw/zinc/02/40/83/301024083.db2.gz UYAZUGFHMJEVMN-LLVKDONJSA-N -1 1 251.330 1.937 50 0 CDAAMM COc1cnc(C2(NC(=O)OCCF)CCCC2)[n-]c1=O ZINC000952878524 910435945 /nfs/dbraw/zinc/43/59/45/910435945.db2.gz AAGPUCOEHJEAHM-UHFFFAOYSA-N -1 1 299.302 1.656 50 0 CDAAMM Cc1nccc(C2CCN(C(=O)c3cncc([O-])c3)CC2)n1 ZINC000584902223 341986840 /nfs/dbraw/zinc/98/68/40/341986840.db2.gz KVFGFDADYMOOMQ-UHFFFAOYSA-N -1 1 298.346 1.905 50 0 CDAAMM CCCOc1cc(/C=C2\NC(=S)[N-]C2=O)ccc1OC ZINC000002058367 355959323 /nfs/dbraw/zinc/95/93/23/355959323.db2.gz GQBKDFKDFRQMMP-YFHOEESVSA-N -1 1 292.360 1.829 50 0 CDAAMM CCOC(=O)c1cnc(=S)[n-]c1C(F)(F)F ZINC000012505999 356301970 /nfs/dbraw/zinc/30/19/70/356301970.db2.gz YVOZRBINFRMMKL-UHFFFAOYSA-N -1 1 252.217 1.961 50 0 CDAAMM CCc1cc(=O)[n-]c(SCc2ncnn2CC(C)C)n1 ZINC000195062070 358549951 /nfs/dbraw/zinc/54/99/51/358549951.db2.gz GNYSADBFYBFEIC-UHFFFAOYSA-N -1 1 293.396 1.872 50 0 CDAAMM Cc1n[nH]c(CCC(=O)NC2(CC(=O)[O-])CCCCC2)n1 ZINC000426662291 360694750 /nfs/dbraw/zinc/69/47/50/360694750.db2.gz QBAVNNVGVPKUAT-UHFFFAOYSA-N -1 1 294.355 1.340 50 0 CDAAMM CCC[C@@H](NC(=O)c1cscc1C)c1nn[n-]n1 ZINC000089949709 366980961 /nfs/dbraw/zinc/98/09/61/366980961.db2.gz RPWJNWLYKQDKLZ-SECBINFHSA-N -1 1 265.342 1.841 50 0 CDAAMM S=c1[n-]nc2c3cnn(-c4ccccc4)c3ncn12 ZINC000000533806 285410449 /nfs/dbraw/zinc/41/04/49/285410449.db2.gz QJJNOAMJIKUNAF-UHFFFAOYSA-N -1 1 268.305 1.752 50 0 CDAAMM Fc1ccc(-n2ncc3c4n[n-]c(=S)n4cnc32)cc1 ZINC000005997197 391256667 /nfs/dbraw/zinc/25/66/67/391256667.db2.gz JSOOHKCUYBAWAS-UHFFFAOYSA-N -1 1 286.295 1.891 50 0 CDAAMM O=C(CSc1nc2[nH]cnc2c(=O)[n-]1)N1CCCCC1 ZINC000010003426 170394852 /nfs/dbraw/zinc/39/48/52/170394852.db2.gz WQVYFBLQISCIJE-UHFFFAOYSA-N -1 1 293.352 1.163 50 0 CDAAMM COc1ccc(F)cc1CN1CCN(CCC(=O)[O-])CC1 ZINC000035122534 171992455 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O=C([O-])Cc1n[nH]c(CNc2ccc(Cl)cc2)n1 ZINC000026508092 356695016 /nfs/dbraw/zinc/69/50/16/356695016.db2.gz VFLADFKBAIZVGV-UHFFFAOYSA-N -1 1 266.688 1.697 50 0 CDAAMM O=C([O-])Cc1nnc(CNc2ccc(Cl)cc2)[nH]1 ZINC000026508092 356695019 /nfs/dbraw/zinc/69/50/19/356695019.db2.gz VFLADFKBAIZVGV-UHFFFAOYSA-N -1 1 266.688 1.697 50 0 CDAAMM C/C=C/CN1CCCn2nc(CCC(=O)[O-])cc2C1 ZINC000072422308 357833619 /nfs/dbraw/zinc/83/36/19/357833619.db2.gz JGXKLFZFLDCLHS-NSCUHMNNSA-N -1 1 263.341 1.682 50 0 CDAAMM C[C@H]1CCCN(CC(=O)NCc2ccc(C(=O)[O-])o2)C1 ZINC000221264854 359223361 /nfs/dbraw/zinc/22/33/61/359223361.db2.gz BFPQVDBOFMTAKW-JTQLQIEISA-N -1 1 280.324 1.326 50 0 CDAAMM Cc1csc(CCCNC(=O)Cc2c(C)[n-][nH]c2=O)n1 ZINC000426683892 360695914 /nfs/dbraw/zinc/69/59/14/360695914.db2.gz OIZJVMVQMHLRPC-UHFFFAOYSA-N -1 1 294.380 1.480 50 0 CDAAMM CCCC([O-])=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319364 374157781 /nfs/dbraw/zinc/15/77/81/374157781.db2.gz RIYBRKZTWIDBPE-WDEREUQCSA-N -1 1 268.309 1.329 50 0 biogenic CDAAMM CCCC(=O)C1=C([O-])CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319364 374157788 /nfs/dbraw/zinc/15/77/88/374157788.db2.gz RIYBRKZTWIDBPE-WDEREUQCSA-N -1 1 268.309 1.329 50 0 biogenic CDAAMM CCc1cc(C(=O)N(CCC(=O)[O-])C2CCOCC2)n[nH]1 ZINC000299753912 375208584 /nfs/dbraw/zinc/20/85/84/375208584.db2.gz ZTLJMJSRCFGRDH-UHFFFAOYSA-N -1 1 295.339 1.068 50 0 CDAAMM O=C([O-])c1cccc(Nc2ncnc3[nH]cnc32)c1 ZINC000032124528 304264723 /nfs/dbraw/zinc/26/47/23/304264723.db2.gz NZFGUEMTOQQQHM-UHFFFAOYSA-N -1 1 255.237 1.795 50 0 biogenic CDAAMM Cc1nc(SCC(=O)N2CCCCCC2)[n-]c(=O)c1C ZINC000005155186 170071487 /nfs/dbraw/zinc/07/14/87/170071487.db2.gz GJPHXUMHPWFGPM-UHFFFAOYSA-N -1 1 295.408 1.881 50 0 CDAAMM CNc1c2ccccc2oc(=O)c1[N-]S(C)(=O)=O ZINC000006784770 170243643 /nfs/dbraw/zinc/24/36/43/170243643.db2.gz KPZNIMHKSWAERK-UHFFFAOYSA-N -1 1 268.294 1.206 50 0 CDAAMM Cc1cc(C(=O)CSc2nc(N)cc(=O)[n-]2)c(C)n1C ZINC000013778635 170593309 /nfs/dbraw/zinc/59/33/09/170593309.db2.gz HIRBYKQITNXODS-UHFFFAOYSA-N -1 1 292.364 1.282 50 0 CDAAMM C[C@H](C(=O)[O-])N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000020180669 171045151 /nfs/dbraw/zinc/04/51/51/171045151.db2.gz KZSBVZSFBCSQLV-SNVBAGLBSA-N -1 1 280.299 1.057 50 0 CDAAMM O=C1CN(Cc2cccc([O-])c2Cl)CCCN1 ZINC000670439649 482984265 /nfs/dbraw/zinc/98/42/65/482984265.db2.gz KRZLXCOTCKXWEN-UHFFFAOYSA-N -1 1 254.717 1.368 50 0 CDAAMM O=c1[nH]c(=S)[nH]c([O-])c1CCCC=C(Cl)Cl ZINC000002951191 682302441 /nfs/dbraw/zinc/30/24/41/682302441.db2.gz JLJIDDWXPYAYET-UHFFFAOYSA-N -1 1 281.164 1.623 50 0 CDAAMM O=C(Nc1ccccc1F)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000095167312 683130871 /nfs/dbraw/zinc/13/08/71/683130871.db2.gz CELMHLPWWKTGDG-SECBINFHSA-N -1 1 290.302 1.750 50 0 CDAAMM Cc1nc2c([nH]1)CCN(C(=O)c1ncccc1[O-])C2 ZINC000828931717 1161949264 /nfs/dbraw/zinc/94/92/64/1161949264.db2.gz CLAHCCANSDWGJV-UHFFFAOYSA-N -1 1 258.281 1.017 50 0 CDAAMM CN(C)/C=N/c1ncc(Br)cc1C(=O)[O-] ZINC000396177147 342284009 /nfs/dbraw/zinc/28/40/09/342284009.db2.gz KDIUVSKJBDYVKJ-LFYBBSHMSA-N -1 1 272.102 1.764 50 0 CDAAMM Cn1[n-]c(CN2c3ccccc3CC2(C)C)nc1=O ZINC000585123533 362052852 /nfs/dbraw/zinc/05/28/52/362052852.db2.gz IIPZQKJNKLOVFT-UHFFFAOYSA-N -1 1 258.325 1.450 50 0 CDAAMM COc1ccc(NC(=O)C=C2SC(=O)[N-]C2=O)cc1 ZINC000013496925 356963563 /nfs/dbraw/zinc/96/35/63/356963563.db2.gz AOAIZYFOQVUVAE-TWGQIWQCSA-N -1 1 278.289 1.501 50 0 CDAAMM O=C(c1ccccc1)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095167563 357281666 /nfs/dbraw/zinc/28/16/66/357281666.db2.gz ANZCTCZHTFSUEH-NSHDSACASA-N -1 1 257.297 1.220 50 0 CDAAMM CC1(C)C[C@](C)(C2=C([O-])C(C)(C)CC2=O)OC1=O ZINC000071771602 357780458 /nfs/dbraw/zinc/78/04/58/357780458.db2.gz DSZHHEDTXMYGMM-YMTOWFKASA-N -1 1 252.310 1.903 50 0 CDAAMM CCc1cc(=O)[n-]c(SCc2ccnn2C)n1 ZINC000195067947 358549891 /nfs/dbraw/zinc/54/98/91/358549891.db2.gz ODFWKGKZKALEPS-UHFFFAOYSA-N -1 1 250.327 1.358 50 0 CDAAMM O=C([O-])C[C@@H]1CCCCN1C(=O)c1[nH]ncc1Cl ZINC000426541639 360682649 /nfs/dbraw/zinc/68/26/49/360682649.db2.gz UTMSWVGILDXQHB-ZETCQYMHSA-N -1 1 271.704 1.533 50 0 CDAAMM CC(C)C[C@H](CC(=O)[O-])NC(=O)c1n[nH]cc1Cl ZINC000426537364 360998016 /nfs/dbraw/zinc/99/80/16/360998016.db2.gz ANBKBBQCSZIXPO-SSDOTTSWSA-N -1 1 273.720 1.682 50 0 CDAAMM CN(Cc1nc(=O)c2sccc2[n-]1)[C@@H]1CCSC1 ZINC000089936195 366970934 /nfs/dbraw/zinc/97/09/34/366970934.db2.gz SQQUJGKPBRODPM-MRVPVSSYSA-N -1 1 281.406 1.922 50 0 CDAAMM O=C([N-]c1ccon1)c1nnn(-c2ccc(Cl)cc2)n1 ZINC000075163657 284386991 /nfs/dbraw/zinc/38/69/91/284386991.db2.gz KXXSLZJOYNUZMZ-UHFFFAOYSA-N -1 1 290.670 1.556 50 0 CDAAMM CCCOc1ccc(/C=C2\NC(=S)[N-]C2=O)cc1OC ZINC000001793723 375507147 /nfs/dbraw/zinc/50/71/47/375507147.db2.gz PNPHJFZXKIKGNO-YFHOEESVSA-N -1 1 292.360 1.829 50 0 CDAAMM O=c1[n-]c(=S)c2c(n1[C@@H]1CCS(=O)(=O)C1)CCC2 ZINC000027795178 296489381 /nfs/dbraw/zinc/48/93/81/296489381.db2.gz ZFCMTGMGNKJJBW-SSDOTTSWSA-N -1 1 286.378 1.166 50 0 CDAAMM [O-][C@@]1(C(F)(F)F)NN=C2C=Cc3ccccc3N21 ZINC000000139995 296576142 /nfs/dbraw/zinc/57/61/42/296576142.db2.gz SQPCKVYAZOFFMY-NSHDSACASA-N -1 1 255.199 1.645 50 0 CDAAMM C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nnn[n-]1 ZINC000006795355 170245037 /nfs/dbraw/zinc/24/50/37/170245037.db2.gz ADJQRCCHYLEHEK-ZCFIWIBFSA-N -1 1 267.676 1.259 50 0 CDAAMM C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nn[n-]n1 ZINC000006795355 170245039 /nfs/dbraw/zinc/24/50/39/170245039.db2.gz ADJQRCCHYLEHEK-ZCFIWIBFSA-N -1 1 267.676 1.259 50 0 CDAAMM CC(=O)Nc1cc(-c2ccco2)nn1-c1nc(C)cc(=O)[n-]1 ZINC000012006147 275789428 /nfs/dbraw/zinc/78/94/28/275789428.db2.gz OMKSMHZHACCJJP-UHFFFAOYSA-N -1 1 299.290 1.482 50 0 CDAAMM Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)[O-] ZINC000261509093 281701970 /nfs/dbraw/zinc/70/19/70/281701970.db2.gz ZTRMFRPCFQOIBI-LLVKDONJSA-N -1 1 296.348 1.692 50 0 CDAAMM C[C@@H]1CCCC[N@H+]1C1CN(Cc2cccc(C(=O)[O-])n2)C1 ZINC000534656652 328340096 /nfs/dbraw/zinc/34/00/96/328340096.db2.gz PYUGLHFXCSATNU-GFCCVEGCSA-N -1 1 289.379 1.838 50 0 CDAAMM O=C(NCC[C@H]1CCCOC1)c1cncc([O-])c1 ZINC000529605859 328451544 /nfs/dbraw/zinc/45/15/44/328451544.db2.gz QKGWYVDABRZMBA-SNVBAGLBSA-N -1 1 250.298 1.334 50 0 CDAAMM C[C@@H](NC(=O)c1cc(F)ccc1[O-])[C@H]1CCOC1 ZINC000096486822 230381759 /nfs/dbraw/zinc/38/17/59/230381759.db2.gz LTCWFDPPBNVKRV-BDAKNGLRSA-N -1 1 253.273 1.686 50 0 CDAAMM O=C1NCCCc2[n-]c(-c3noc(C4CCC4)n3)nc21 ZINC000095505227 185000413 /nfs/dbraw/zinc/00/04/13/185000413.db2.gz FXGNIARUFICSBV-UHFFFAOYSA-N -1 1 273.296 1.403 50 0 CDAAMM O=C1NCCCc2nc(-c3noc(C4CCC4)n3)[n-]c21 ZINC000095505227 185000414 /nfs/dbraw/zinc/00/04/14/185000414.db2.gz FXGNIARUFICSBV-UHFFFAOYSA-N -1 1 273.296 1.403 50 0 CDAAMM Cc1nn(C)c2nc(N[C@@H](C)c3nn[n-]n3)sc12 ZINC000095509386 185000737 /nfs/dbraw/zinc/00/07/37/185000737.db2.gz UVFJYYBRMJKAKB-YFKPBYRVSA-N -1 1 264.318 1.024 50 0 CDAAMM C[C@@H](CNC(=O)c1ncccc1[O-])Cn1ccnc1 ZINC000127446188 187307187 /nfs/dbraw/zinc/30/71/87/187307187.db2.gz WTKHUOJBVWRLDW-JTQLQIEISA-N -1 1 260.297 1.050 50 0 CDAAMM COCC[C@@]1(C(=O)[O-])CCCN(Cc2ncccn2)C1 ZINC000091664317 180220990 /nfs/dbraw/zinc/22/09/90/180220990.db2.gz CGLBAPCKRPYCAW-AWEZNQCLSA-N -1 1 279.340 1.180 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1cc(F)cc2c1OCOC2 ZINC000009387694 350747205 /nfs/dbraw/zinc/74/72/05/350747205.db2.gz IXOBJICTMUFXNQ-OQFOIZHKSA-N -1 1 280.280 1.037 50 0 CDAAMM CN(C)c1cccc(NC([O-])=NO[C@@H]2CCCCO2)n1 ZINC000124247787 187128650 /nfs/dbraw/zinc/12/86/50/187128650.db2.gz QFJTYCQUSOYTMP-GFCCVEGCSA-N -1 1 280.328 1.727 50 0 CDAAMM CN(C)c1cccc(NC(=O)[N-]O[C@@H]2CCCCO2)n1 ZINC000124247787 187128651 /nfs/dbraw/zinc/12/86/51/187128651.db2.gz QFJTYCQUSOYTMP-GFCCVEGCSA-N -1 1 280.328 1.727 50 0 CDAAMM O=C(Cc1nn[n-]n1)Nc1ccc(F)c(Cl)c1 ZINC000000091091 355886163 /nfs/dbraw/zinc/88/61/63/355886163.db2.gz TXIVVPJIHSATMO-UHFFFAOYSA-N -1 1 255.640 1.173 50 0 CDAAMM COc1ccc(C(=O)N[C@@H](C)c2n[n-]c(=S)n2C)cc1 ZINC000004520747 356033885 /nfs/dbraw/zinc/03/38/85/356033885.db2.gz VSQWJTSFRKOCTI-QMMMGPOBSA-N -1 1 292.364 1.977 50 0 CDAAMM COc1ccc(NC(=O)CSc2nccc(=O)[n-]2)cc1 ZINC000016039557 356430274 /nfs/dbraw/zinc/43/02/74/356430274.db2.gz ICLZVZYLMANZNT-UHFFFAOYSA-N -1 1 291.332 1.509 50 0 CDAAMM O=C(Nc1cc(=O)nc2[n-]cnn21)c1ccccc1 ZINC000008686327 295929126 /nfs/dbraw/zinc/92/91/26/295929126.db2.gz DLGKPRNBXZYIKC-UHFFFAOYSA-N -1 1 255.237 1.082 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)N2[C@H](C)CCC[C@@H]2C)n1 ZINC000018251445 366331308 /nfs/dbraw/zinc/33/13/08/366331308.db2.gz IDRXEIQQHBNSNZ-PHIMTYICSA-N -1 1 295.408 1.960 50 0 CDAAMM CCOC(=O)C[C@H](c1nn[n-]n1)c1cccc(Cl)c1 ZINC000095302526 357179483 /nfs/dbraw/zinc/17/94/83/357179483.db2.gz NSJGOAWRHJKTDM-JTQLQIEISA-N -1 1 280.715 1.938 50 0 CDAAMM Cc1[nH+]ccn1CCCCNC(=O)c1ccc(O)cc1O ZINC000097059441 358138569 /nfs/dbraw/zinc/13/85/69/358138569.db2.gz FRICLXIUKLHAGQ-UHFFFAOYSA-N -1 1 289.335 1.813 50 0 CDAAMM COCc1nsc([N-]C(=O)c2cscn2)n1 ZINC000195559807 358564588 /nfs/dbraw/zinc/56/45/88/358564588.db2.gz NZUZTAPBLVAANY-UHFFFAOYSA-N -1 1 256.312 1.393 50 0 CDAAMM Cc1cccc(OC2CN(C(=O)c3ncccc3[O-])C2)c1 ZINC000095362322 358685957 /nfs/dbraw/zinc/68/59/57/358685957.db2.gz DIIBHOPEZAIANP-UHFFFAOYSA-N -1 1 284.315 1.999 50 0 CDAAMM CCc1ccsc1C(=O)N(C)C[C@@H](C)c1nn[n-]n1 ZINC000183451328 189359336 /nfs/dbraw/zinc/35/93/36/189359336.db2.gz OZIBQQCUNAUGBL-MRVPVSSYSA-N -1 1 279.369 1.699 50 0 CDAAMM Cc1cccc([N-]S(=O)(=O)CCc2ccccc2)n1 ZINC000089688960 366909956 /nfs/dbraw/zinc/90/99/56/366909956.db2.gz SJRUQPWGQRAGDX-UHFFFAOYSA-N -1 1 276.361 1.796 50 0 CDAAMM CCC[C@@H](NC(=O)Cc1cccc(C)c1)c1nn[n-]n1 ZINC000089949596 366980723 /nfs/dbraw/zinc/98/07/23/366980723.db2.gz XDRSVJMLERLXRL-GFCCVEGCSA-N -1 1 273.340 1.708 50 0 CDAAMM Cn1ccnc1[C@H](NC(=O)c1ncccc1[O-])C1CC1 ZINC000252489069 367579380 /nfs/dbraw/zinc/57/93/80/367579380.db2.gz JEJLDEXZDLGOCV-LLVKDONJSA-N -1 1 272.308 1.402 50 0 CDAAMM C[C@@H](NC(=O)Cc1sc(N)nc1[O-])c1ccccc1 ZINC000013151273 374657373 /nfs/dbraw/zinc/65/73/73/374657373.db2.gz PAQVLOMEBGZZRY-PSASIEDQSA-N -1 1 277.349 1.211 50 0 CDAAMM COCCn1ccc2c1cccc2C(=O)Nc1nnn[n-]1 ZINC000096231801 375065161 /nfs/dbraw/zinc/06/51/61/375065161.db2.gz IZZKKUHPBQHHEY-UHFFFAOYSA-N -1 1 286.295 1.053 50 0 CDAAMM COCCn1ccc2c1cccc2C(=O)Nc1nn[n-]n1 ZINC000096231801 375065170 /nfs/dbraw/zinc/06/51/70/375065170.db2.gz IZZKKUHPBQHHEY-UHFFFAOYSA-N -1 1 286.295 1.053 50 0 CDAAMM COCCNC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O ZINC000004084897 375863205 /nfs/dbraw/zinc/86/32/05/375863205.db2.gz LQZIKAAMDKFVBW-UHFFFAOYSA-N -1 1 291.303 1.112 50 0 biogenic CDAAMM O=C([O-])[C@@H]1Cc2[nH]cnc2[C@@H](c2ccc(Cl)cc2)N1 ZINC000005728906 390164171 /nfs/dbraw/zinc/16/41/71/390164171.db2.gz MHKKNUFKQMLUCZ-WDEREUQCSA-N -1 1 277.711 1.751 50 0 CDAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc(Cl)cc2)N1 ZINC000005728906 390164173 /nfs/dbraw/zinc/16/41/73/390164173.db2.gz MHKKNUFKQMLUCZ-WDEREUQCSA-N -1 1 277.711 1.751 50 0 CDAAMM O=c1[n-]c(=S)c2c(n1C[C@@H]1CCCO1)CCCC2 ZINC000008737615 296523970 /nfs/dbraw/zinc/52/39/70/296523970.db2.gz YJXXAEXJMUMGLK-VIFPVBQESA-N -1 1 266.366 1.964 50 0 CDAAMM 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ADJQRCCHYLEHEK-LURJTMIESA-N -1 1 267.676 1.259 50 0 CDAAMM O=C(NC1=NCCS1)c1cc(Cl)ccc1[O-] ZINC000009544554 170381334 /nfs/dbraw/zinc/38/13/34/170381334.db2.gz URCZGWDGBGDRQP-UHFFFAOYSA-N -1 1 256.714 1.878 50 0 CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)Nc2ncccc2C)o1 ZINC000035597477 172287339 /nfs/dbraw/zinc/28/73/39/172287339.db2.gz OTNMDVPFMMLSSN-UHFFFAOYSA-N -1 1 295.320 1.143 50 0 CDAAMM CC(=O)Oc1c(C)cc(CN[C@H](C)c2nnn[n-]2)cc1C ZINC000065435966 278222625 /nfs/dbraw/zinc/22/26/25/278222625.db2.gz VTYLINRFMPNHNB-SNVBAGLBSA-N -1 1 289.339 1.593 50 0 CDAAMM Cc1n[nH]c(CN2C[C@@H]3COCC[C@]3(C(=O)[O-])C2)c1Cl ZINC001772708981 1159442598 /nfs/dbraw/zinc/44/25/98/1159442598.db2.gz DHLYAMHFCPZJPR-RNCFNFMXSA-N -1 1 299.758 1.295 50 0 CDAAMM O=C([O-])[C@]12C[C@@]1(C(=O)[O-])C[N@@H+](Cc1ccccc1)C2 ZINC000384977286 1160409803 /nfs/dbraw/zinc/40/98/03/1160409803.db2.gz YTCGGGOFPCNYRZ-OKILXGFUSA-N -1 1 261.277 1.048 50 0 CDAAMM O=C(N[C@H]1COC[C@H]1Cc1ccncc1)c1ccc([O-])cn1 ZINC001704299371 1177680242 /nfs/dbraw/zinc/68/02/42/1177680242.db2.gz OTXMYQCPFBLGPQ-DOMZBBRYSA-N -1 1 299.330 1.170 50 0 CDAAMM O=c1cc(O)nc(SCc2ccc(F)cc2)[n-]1 ZINC000103587870 185850709 /nfs/dbraw/zinc/85/07/09/185850709.db2.gz NOASULGAKUYXHB-UHFFFAOYSA-N -1 1 252.270 1.461 50 0 CDAAMM Cc1c(CNC(=O)c2cc(C)ncc2[O-])cnn1C ZINC000584893585 349353684 /nfs/dbraw/zinc/35/36/84/349353684.db2.gz LECOSJDSUKAYJC-UHFFFAOYSA-N -1 1 260.297 1.068 50 0 CDAAMM C[C@H](CN(C)C(=O)c1ccc(F)c(Cl)c1)c1nn[n-]n1 ZINC000124237984 187128136 /nfs/dbraw/zinc/12/81/36/187128136.db2.gz QDLISSYNOCZBFX-SSDOTTSWSA-N -1 1 297.721 1.868 50 0 CDAAMM COc1ccccc1NC(=O)C=C1SC(=O)[N-]C1=O ZINC000004387551 356333127 /nfs/dbraw/zinc/33/31/27/356333127.db2.gz ZUFBBQXWTPPJRT-TWGQIWQCSA-N -1 1 278.289 1.501 50 0 CDAAMM O=C(NCc1ccccc1)c1nc2ccccc2c(=O)[n-]1 ZINC000013021962 356336230 /nfs/dbraw/zinc/33/62/30/356336230.db2.gz SYMDVXVIPATRBN-UHFFFAOYSA-N -1 1 279.299 1.853 50 0 CDAAMM CC(C)[C@@H](C)[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000027941922 356715770 /nfs/dbraw/zinc/71/57/70/356715770.db2.gz XSFVCTJZYOYWIX-SSDOTTSWSA-N -1 1 265.766 1.396 50 0 CDAAMM COc1ccc(Nc2nc(C)cc(=O)[n-]2)cc1OC ZINC000032919427 356790118 /nfs/dbraw/zinc/79/01/18/356790118.db2.gz DAZHSDUZMIVTMV-UHFFFAOYSA-N -1 1 261.281 1.839 50 0 CDAAMM O=C(NCc1nn[n-]n1)c1ccc2c(c1)[nH]c1c2CCCC1 ZINC000216085232 358923482 /nfs/dbraw/zinc/92/34/82/358923482.db2.gz VOPZXEQQFUADRU-UHFFFAOYSA-N -1 1 296.334 1.490 50 0 CDAAMM CNC(=O)c1ccc(CNC(=O)c2ccc([O-])c(F)c2)o1 ZINC000218980976 359074335 /nfs/dbraw/zinc/07/43/35/359074335.db2.gz WNBGVIARKLBAJC-UHFFFAOYSA-N -1 1 292.266 1.414 50 0 CDAAMM CCCC([O-])=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000287343 359431543 /nfs/dbraw/zinc/43/15/43/359431543.db2.gz RIYBRKZTWIDBPE-MNOVXSKESA-N -1 1 268.309 1.329 50 0 biogenic CDAAMM CCCC(=O)C1=C([O-])CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000287343 359431547 /nfs/dbraw/zinc/43/15/47/359431547.db2.gz RIYBRKZTWIDBPE-MNOVXSKESA-N -1 1 268.309 1.329 50 0 biogenic CDAAMM CC[C@H](NC(=O)CCCN1Cc2ccccc2C1)C(=O)[O-] ZINC000426387044 360662660 /nfs/dbraw/zinc/66/26/60/360662660.db2.gz GTTVDCDWKNZLOU-AWEZNQCLSA-N -1 1 290.363 1.762 50 0 CDAAMM CCN(C)[C@@H](C(=O)N1CC[C@@H](C(=O)[O-])C1)c1ccccc1 ZINC000247448443 361088984 /nfs/dbraw/zinc/08/89/84/361088984.db2.gz YSNBVXKNYADDAM-ZIAGYGMSSA-N -1 1 290.363 1.613 50 0 CDAAMM COC(=O)[C@@H]1C(=O)C(=C(C)[O-])C(=O)C[C@@H]1c1ccccc1 ZINC000100741953 291302316 /nfs/dbraw/zinc/30/23/16/291302316.db2.gz WOEWRLOEFTXBAJ-XBFCOCLRSA-N -1 1 288.299 1.307 50 0 biogenic CDAAMM COC(=O)[C@@H]1C(=O)C(C(C)=O)=C([O-])C[C@@H]1c1ccccc1 ZINC000100741953 291302317 /nfs/dbraw/zinc/30/23/17/291302317.db2.gz WOEWRLOEFTXBAJ-XBFCOCLRSA-N -1 1 288.299 1.307 50 0 biogenic CDAAMM CCCCCCn1c([O-])c(C(C)=O)c(=O)[nH]c1=O ZINC000001898443 376673837 /nfs/dbraw/zinc/67/38/37/376673837.db2.gz JPWYVJKWABDKNI-UHFFFAOYSA-N -1 1 254.286 1.025 50 0 CDAAMM FC(F)(F)c1cccc(-n2cnnc2Cc2nnn[n-]2)c1 ZINC000067642969 377193652 /nfs/dbraw/zinc/19/36/52/377193652.db2.gz IKQMYLZKXJDBLG-UHFFFAOYSA-N -1 1 295.228 1.390 50 0 CDAAMM FC(F)(F)c1cccc(-n2cnnc2Cc2nn[n-]n2)c1 ZINC000067642969 377193657 /nfs/dbraw/zinc/19/36/57/377193657.db2.gz IKQMYLZKXJDBLG-UHFFFAOYSA-N -1 1 295.228 1.390 50 0 CDAAMM O=C(COC(=O)c1ccccc1O)[N-]C(=O)c1ccccc1 ZINC000009737782 379515822 /nfs/dbraw/zinc/51/58/22/379515822.db2.gz BLASENLKMFNDER-UHFFFAOYSA-N -1 1 299.282 1.506 50 0 CDAAMM O=C([O-])c1ccc(C[N@H+]2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)cc1 ZINC000223946582 304242473 /nfs/dbraw/zinc/24/24/73/304242473.db2.gz SROBIIWRBUQGDC-GDNZZTSVSA-N -1 1 261.277 1.147 50 0 CDAAMM CC(C)C12CN3CC(C(C)C)(CN(C1)C3(C)C(=O)[O-])C2=O ZINC000019331190 390226145 /nfs/dbraw/zinc/22/61/45/390226145.db2.gz BIGFPITZFNBSTD-UHFFFAOYSA-N -1 1 294.395 1.286 50 0 CDAAMM Cc1n[n-]cc1S(=O)(=O)Oc1cc(C)ccc1F ZINC000096421258 390514388 /nfs/dbraw/zinc/51/43/88/390514388.db2.gz IYQLXGXTLPEJLL-UHFFFAOYSA-N -1 1 270.285 1.933 50 0 CDAAMM O=C(COC(=O)c1ccco1)[N-]C(=O)c1ccccc1 ZINC000005080181 170064489 /nfs/dbraw/zinc/06/44/89/170064489.db2.gz CBWHZXMIZOSJGM-UHFFFAOYSA-N -1 1 273.244 1.393 50 0 CDAAMM CCOC(=O)c1nn(-c2ccc(F)cc2)c([O-])cc1=O ZINC000005644645 170123585 /nfs/dbraw/zinc/12/35/85/170123585.db2.gz ZUYNPOMQPVLCSK-UHFFFAOYSA-N -1 1 278.239 1.254 50 0 CDAAMM Cc1nc(Cc2nn3c([n-]2)c2ccccc2nc3=O)cs1 ZINC000009644460 170383415 /nfs/dbraw/zinc/38/34/15/170383415.db2.gz INXDGGIBMYHPSF-UHFFFAOYSA-N -1 1 297.343 1.927 50 0 CDAAMM CCc1nnc([N-]C(=O)c2snnc2C)s1 ZINC000015832031 170679341 /nfs/dbraw/zinc/67/93/41/170679341.db2.gz MVPVKUVPMKVAJV-UHFFFAOYSA-N -1 1 255.328 1.513 50 0 CDAAMM O=C([O-])CN1CCN(C(=O)CCCc2ccccc2)CC1 ZINC000035680170 172351453 /nfs/dbraw/zinc/35/14/53/172351453.db2.gz XETBRSZVEJTQDH-UHFFFAOYSA-N -1 1 290.363 1.238 50 0 CDAAMM O=C([O-])[C@@H]1CCCN1C(=O)c1cc(-c2ccccc2)[nH]n1 ZINC000037435199 173205875 /nfs/dbraw/zinc/20/58/75/173205875.db2.gz IBDISWQOMQQRBG-ZDUSSCGKSA-N -1 1 285.303 1.766 50 0 CDAAMM CCc1noc(C)c1CN1CCC[C@@]1(C)C(=O)[O-] ZINC000652480683 424480939 /nfs/dbraw/zinc/48/09/39/424480939.db2.gz NRAVAHSSRLNTFS-ZDUSSCGKSA-N -1 1 252.314 1.985 50 0 CDAAMM CC(C)(C)[C@@]1(O)[N-]S(=O)(=O)c2cccc(Cl)c21 ZINC000001018670 277247075 /nfs/dbraw/zinc/24/70/75/277247075.db2.gz RTOQANNUZNBOCO-LLVKDONJSA-N -1 1 275.757 1.823 50 0 CDAAMM CSc1nc2c(-c3ccc(F)cc3)c[n-]n2c(=O)n1 ZINC000015107399 278179704 /nfs/dbraw/zinc/17/97/04/278179704.db2.gz DVDGEZNJMIYLLD-UHFFFAOYSA-N -1 1 276.296 1.946 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1c(F)cccc1Cl ZINC000000034121 567904609 /nfs/dbraw/zinc/90/46/09/567904609.db2.gz VSLRVRCQMOQRLI-XBXARRHUSA-N -1 1 256.689 1.824 50 0 CDAAMM C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1CC(C(=O)[O-])C1 ZINC000725377623 739109568 /nfs/dbraw/zinc/10/95/68/739109568.db2.gz UZZACIBRFPTYKY-VOMCLLRMSA-N -1 1 298.383 1.791 50 0 CDAAMM O=C1CC[C@H](c2noc([N-]c3ccccc3)n2)CN1 ZINC000952850523 910409816 /nfs/dbraw/zinc/40/98/16/910409816.db2.gz XWJDFZLDGDUWIX-VIFPVBQESA-N -1 1 258.281 1.807 50 0 CDAAMM CC[C@@H](NC(=O)c1ccc(Cl)cn1)c1nn[n-]n1 ZINC000095257886 342464885 /nfs/dbraw/zinc/46/48/85/342464885.db2.gz PEFLTDMDBBSDDM-SSDOTTSWSA-N -1 1 266.692 1.129 50 0 CDAAMM Cc1nn(C)c2nc(N[C@H](C)c3nn[n-]n3)sc12 ZINC000095509387 185000644 /nfs/dbraw/zinc/00/06/44/185000644.db2.gz UVFJYYBRMJKAKB-RXMQYKEDSA-N -1 1 264.318 1.024 50 0 CDAAMM COc1cccc(C(=O)Nc2nc3c(c(=O)[n-]2)CCCC3)c1 ZINC000013137044 362328227 /nfs/dbraw/zinc/32/82/27/362328227.db2.gz QDYSXNPTVRQIIA-UHFFFAOYSA-N -1 1 299.330 1.910 50 0 CDAAMM CN1CCN(c2cc(Cl)ccc2C(=O)[O-])CC1 ZINC000042684487 282966165 /nfs/dbraw/zinc/96/61/65/282966165.db2.gz RQOFHWOTPWWXGY-UHFFFAOYSA-N -1 1 254.717 1.790 50 0 CDAAMM Cc1cc(C(=O)NCCc2nc(C3CC3)no2)c([O-])cn1 ZINC000584888651 349347429 /nfs/dbraw/zinc/34/74/29/349347429.db2.gz RRZKRALGCPDXJC-UHFFFAOYSA-N -1 1 288.307 1.329 50 0 CDAAMM CS(=O)(=O)[N-]c1ccc(Br)cn1 ZINC000000291508 355902101 /nfs/dbraw/zinc/90/21/01/355902101.db2.gz WOYAADKYEDTQCR-UHFFFAOYSA-N -1 1 251.105 1.216 50 0 CDAAMM O=C([O-])C[C@H](NCc1cccnc1)C(=O)Nc1ccccc1 ZINC000000553754 357233329 /nfs/dbraw/zinc/23/33/29/357233329.db2.gz LXYDUNDYCQGUQE-AWEZNQCLSA-N -1 1 299.330 1.653 50 0 CDAAMM COc1ccc2c(c1)cc(C[P@](=O)([O-])O)c(=O)n2C ZINC000012296862 358910907 /nfs/dbraw/zinc/91/09/07/358910907.db2.gz SZSADMWUXNXFTN-UHFFFAOYSA-N -1 1 283.220 1.225 50 0 biogenic CDAAMM CC[C@H](NC(=O)c1ccc([O-])c(F)c1)C1CC(O)C1 ZINC000220437909 359173622 /nfs/dbraw/zinc/17/36/22/359173622.db2.gz OZISKSDDBODWFQ-CBINBANVSA-N -1 1 267.300 1.811 50 0 CDAAMM O=C(NCCC[C@H]1CCOC1)c1ccncc1[O-] ZINC000221369082 361597711 /nfs/dbraw/zinc/59/77/11/361597711.db2.gz HLAVHEUHABASJM-JTQLQIEISA-N -1 1 250.298 1.334 50 0 CDAAMM CSCC[C@@H](NC(=O)CN1CCCCCC1)C(=O)[O-] ZINC000032055549 361584022 /nfs/dbraw/zinc/58/40/22/361584022.db2.gz QWNNVICYPLZRCI-LLVKDONJSA-N -1 1 288.413 1.185 50 0 CDAAMM CCC[C@@H](NC(=O)c1cccs1)c1nn[n-]n1 ZINC000089949694 366980915 /nfs/dbraw/zinc/98/09/15/366980915.db2.gz QTROZHVMXSZTTK-SSDOTTSWSA-N -1 1 251.315 1.532 50 0 CDAAMM COc1cc(C(C)N=Nc2nn[n-]n2)cc(OC)c1OC ZINC000252594560 368349501 /nfs/dbraw/zinc/34/95/01/368349501.db2.gz BTNCTTYTQOXYQF-UHFFFAOYSA-N -1 1 292.299 1.062 50 0 CDAAMM O=c1nc2nc[nH]c2c(SCCc2ccccc2)[n-]1 ZINC000002360018 374081622 /nfs/dbraw/zinc/08/16/22/374081622.db2.gz HVWMEVGIBHEXJR-UHFFFAOYSA-N -1 1 272.333 1.981 50 0 CDAAMM O=c1c2c([O-])c3c([nH]c-2nn1-c1ccccc1)CCCC3 ZINC000009331401 285207677 /nfs/dbraw/zinc/20/76/77/285207677.db2.gz HUJBOZGSKPYHLP-UHFFFAOYSA-N -1 1 281.315 1.886 50 0 CDAAMM CC(C)CNC(=O)CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000250558181 392244014 /nfs/dbraw/zinc/24/40/14/392244014.db2.gz FSXKBBKWEXIHJQ-UPJWGTAASA-N -1 1 282.384 1.476 50 0 CDAAMM Cc1ccc2c(ncn([C@H](C)c3nn[n-]n3)c2=O)c1C ZINC000032587050 292381402 /nfs/dbraw/zinc/38/14/02/292381402.db2.gz WIVDJGGWYWBLSN-SECBINFHSA-N -1 1 270.296 1.136 50 0 CDAAMM Cc1cc([O-])c2c(C)c(CC(=O)NC3CC3)c(=O)oc2c1 ZINC000005350845 170088671 /nfs/dbraw/zinc/08/86/71/170088671.db2.gz WVGCALOCBNGDBE-UHFFFAOYSA-N -1 1 287.315 1.937 50 0 CDAAMM COC(=O)Cc1c(C)c2c([O-])cc(O)cc2oc1=O ZINC000005547240 170111740 /nfs/dbraw/zinc/11/17/40/170111740.db2.gz MLXZZQOKSOVMSF-UHFFFAOYSA-N -1 1 264.233 1.228 50 0 biogenic CDAAMM COc1cccc(NC(=O)CSc2nccc(=O)[n-]2)c1 ZINC000005640087 170123199 /nfs/dbraw/zinc/12/31/99/170123199.db2.gz INZAFXBYBIITNL-UHFFFAOYSA-N -1 1 291.332 1.509 50 0 CDAAMM C/C=C/C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[n-]1 ZINC000007420788 170283831 /nfs/dbraw/zinc/28/38/31/170283831.db2.gz FFIQEDMCWBGMPO-AATRIKPKSA-N -1 1 287.323 1.395 50 0 CDAAMM Cc1ccsc1C(=O)OCC(=O)[N-]C(=O)c1ccco1 ZINC000008980373 170360269 /nfs/dbraw/zinc/36/02/69/170360269.db2.gz SOCDBJOMFHEGPU-UHFFFAOYSA-N -1 1 293.300 1.763 50 0 CDAAMM CCOC(=O)c1cnc(Nc2ccccc2)[n-]c1=O ZINC000009096609 170363451 /nfs/dbraw/zinc/36/34/51/170363451.db2.gz OMGRTMJBCWDHLH-UHFFFAOYSA-N -1 1 259.265 1.690 50 0 CDAAMM CCOC(=O)c1cnc(N2CCc3ccccc32)[n-]c1=O ZINC000009306005 170371115 /nfs/dbraw/zinc/37/11/15/170371115.db2.gz ZQGCUJPXQWNNOL-UHFFFAOYSA-N -1 1 285.303 1.641 50 0 CDAAMM O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)C1CCCCC1 ZINC000022141348 171354880 /nfs/dbraw/zinc/35/48/80/171354880.db2.gz JFJCBWLFDHAFRT-LLVKDONJSA-N -1 1 265.313 1.102 50 0 CDAAMM CNC(=O)CN(C)C(=O)c1cc2ccccc2cc1[O-] ZINC000035176957 172029932 /nfs/dbraw/zinc/02/99/32/172029932.db2.gz GPNBLTHYDYPVOH-UHFFFAOYSA-N -1 1 272.304 1.363 50 0 CDAAMM O=C([O-])CCN1CCN(C(=O)CCC2CCCCC2)CC1 ZINC000035686971 172354017 /nfs/dbraw/zinc/35/40/17/172354017.db2.gz WOVFKMPKJRAHAH-UHFFFAOYSA-N -1 1 296.411 1.966 50 0 CDAAMM CC(=O)n1cc([O-])c2cc(Br)ccc21 ZINC000002517165 276953825 /nfs/dbraw/zinc/95/38/25/276953825.db2.gz KXJGSNRAQWDDJT-UHFFFAOYSA-N -1 1 254.083 1.998 50 0 CDAAMM N=c1ncnc2[nH][n-]c(-c3ccc4c(c3)OCCO4)c1-2 ZINC000426380745 279557955 /nfs/dbraw/zinc/55/79/55/279557955.db2.gz UZNOFQQMIMUUFG-UHFFFAOYSA-N -1 1 269.264 1.155 50 0 CDAAMM CN1Cc2sc3nc4[n-]ncn4c(=O)c3c2CC1(C)C ZINC000005295785 290313355 /nfs/dbraw/zinc/31/33/55/290313355.db2.gz UPMNSBJDKBNTTE-UHFFFAOYSA-N -1 1 289.364 1.399 50 0 CDAAMM Cc1nc2cc(CNC(=O)c3ccc([O-])cn3)ccc2n1C ZINC000670469212 483063315 /nfs/dbraw/zinc/06/33/15/483063315.db2.gz GMFOSRSZAYWUTF-UHFFFAOYSA-N -1 1 296.330 1.912 50 0 CDAAMM NC1=NC(=O)C(CCCCCCC(=O)[O-])C(=O)N1 ZINC000005494309 534748081 /nfs/dbraw/zinc/74/80/81/534748081.db2.gz DZBSSGOLJIFZFH-UHFFFAOYSA-N -1 1 255.274 1.048 50 0 CDAAMM O=C(NC[C@H](CO)Cc1ccco1)c1ccc([O-])cc1F ZINC001361808026 970553209 /nfs/dbraw/zinc/55/32/09/970553209.db2.gz DVTBPCGXEGIKNN-SNVBAGLBSA-N -1 1 293.294 1.705 50 0 CDAAMM CN(C(=O)c1cncc([O-])c1)[C@H](CCO)c1ccccc1 ZINC000096003115 185062191 /nfs/dbraw/zinc/06/21/91/185062191.db2.gz XYAGLUYDKWDVRO-OAHLLOKOSA-N -1 1 286.331 1.983 50 0 CDAAMM C[C@@H]1CCCN(C(=O)CCc2n[nH]c(=S)[n-]c2=O)C1 ZINC000014064217 366112319 /nfs/dbraw/zinc/11/23/19/366112319.db2.gz MDAODXCNOUREMV-MRVPVSSYSA-N -1 1 282.369 1.019 50 0 CDAAMM CCC[C@@H](NCC(=O)N1C[C@H](C)C[C@H](C)C1)C(=O)[O-] ZINC000036839945 363267260 /nfs/dbraw/zinc/26/72/60/363267260.db2.gz BBVMISRNKBQCNP-GRYCIOLGSA-N -1 1 270.373 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CC(C)CNC(=O)CN1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21 ZINC000250558178 390941101 /nfs/dbraw/zinc/94/11/01/390941101.db2.gz FSXKBBKWEXIHJQ-AGIUHOORSA-N -1 1 282.384 1.476 50 0 CDAAMM Cc1ccccc1C(=O)NCc1n[n-]c(=S)n1C ZINC000005981921 170165426 /nfs/dbraw/zinc/16/54/26/170165426.db2.gz YKYCCBZEEBWORV-UHFFFAOYSA-N -1 1 262.338 1.716 50 0 CDAAMM CCc1nnc(NC(=O)CSc2nccc(=O)[n-]2)s1 ZINC000006621442 170219672 /nfs/dbraw/zinc/21/96/72/170219672.db2.gz XWLGIGBPSYXRGM-UHFFFAOYSA-N -1 1 297.365 1.327 50 0 CDAAMM O=c1ccnc(SCc2cn3cccnc3n2)[n-]1 ZINC000009335364 170372431 /nfs/dbraw/zinc/37/24/31/170372431.db2.gz WMHPIDQDNIBTQY-UHFFFAOYSA-N -1 1 259.294 1.105 50 0 CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)N(C)[C@H](C)C(C)C)o1 ZINC000027231288 171511322 /nfs/dbraw/zinc/51/13/22/171511322.db2.gz MSPZRTCDEDSMNY-SECBINFHSA-N -1 1 288.369 1.304 50 0 CDAAMM Cc1nc2[n-]c(NC(=O)CC(C)C)nn2c(=O)c1Cl ZINC000009202688 293556867 /nfs/dbraw/zinc/55/68/67/293556867.db2.gz NWGXALCDIALTON-UHFFFAOYSA-N -1 1 283.719 1.776 50 0 CDAAMM Cc1nc2[n-]c(NC(=O)C(C)(C)C)nn2c(=O)c1C ZINC000018221965 302684817 /nfs/dbraw/zinc/68/48/17/302684817.db2.gz DPXBUNFOYVRVPV-UHFFFAOYSA-N -1 1 263.301 1.431 50 0 CDAAMM CC[C@H](NC(=O)Cc1c(C)[n-][nH]c1=O)c1nccs1 ZINC000534641466 328336201 /nfs/dbraw/zinc/33/62/01/328336201.db2.gz VSGQWKCNQJFSGP-VIFPVBQESA-N -1 1 280.353 1.690 50 0 CDAAMM Cc1ccc(F)c(S(=O)(=O)[N-]CC(F)(F)CO)c1 ZINC000184295265 524833703 /nfs/dbraw/zinc/83/37/03/524833703.db2.gz IRXXLPDTIMLTAA-UHFFFAOYSA-N -1 1 283.271 1.040 50 0 CDAAMM CCC[C@H](NC(=O)c1cc(C(C)=O)cs1)c1nn[n-]n1 ZINC000096466438 528202051 /nfs/dbraw/zinc/20/20/51/528202051.db2.gz RQBQYJVJQVGKKZ-VIFPVBQESA-N -1 1 293.352 1.735 50 0 CDAAMM [O-]c1ccc(CN2CCO[C@]3(CCOC3)C2)c(F)c1F ZINC000952877776 910435436 /nfs/dbraw/zinc/43/54/36/910435436.db2.gz VJAIIGAJPSFBBL-CQSZACIVSA-N -1 1 285.290 1.662 50 0 CDAAMM COc1cccc(/C=C2/NC(=S)[N-]C2=O)c1OC ZINC000015011776 361912854 /nfs/dbraw/zinc/91/28/54/361912854.db2.gz NPAOPHCMACMKSP-SOFGYWHQSA-N -1 1 264.306 1.049 50 0 CDAAMM CSCCN1CCN(Cc2cccc(C(=O)[O-])c2)CC1 ZINC000252489453 362386714 /nfs/dbraw/zinc/38/67/14/362386714.db2.gz JRGMTCMNJSGBAS-UHFFFAOYSA-N -1 1 294.420 1.865 50 0 CDAAMM Cc1nc2[n-]cnn2c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000020156382 348746453 /nfs/dbraw/zinc/74/64/53/348746453.db2.gz SZROAVMWFDLIOL-UHFFFAOYSA-N -1 1 287.254 1.530 50 0 CDAAMM O=C([O-])[C@H](c1ccccc1)[N@@H+]1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1 ZINC000584886313 349344231 /nfs/dbraw/zinc/34/42/31/349344231.db2.gz ZNCYPZIHQADKAX-QCNOEVLYSA-N -1 1 261.277 1.075 50 0 CDAAMM Nc1nn(-c2ccccc2Cl)cc1-c1nnn[n-]1 ZINC000000142917 355890532 /nfs/dbraw/zinc/89/05/32/355890532.db2.gz BFMSEBJANBHHJG-UHFFFAOYSA-N -1 1 261.676 1.288 50 0 CDAAMM Nc1nn(-c2ccccc2Cl)cc1-c1nn[n-]n1 ZINC000000142917 355890534 /nfs/dbraw/zinc/89/05/34/355890534.db2.gz BFMSEBJANBHHJG-UHFFFAOYSA-N -1 1 261.676 1.288 50 0 CDAAMM COCCCNC(=O)c1cc(Br)ccc1[O-] ZINC000012973823 356334004 /nfs/dbraw/zinc/33/40/04/356334004.db2.gz CVMAEKCNMBADNI-UHFFFAOYSA-N -1 1 288.141 1.921 50 0 CDAAMM O=C([O-])C(=O)C=C(O)c1ccc(N2CCCCC2)cc1 ZINC000019850346 356509760 /nfs/dbraw/zinc/50/97/60/356509760.db2.gz MSACGCINQCCHBD-UHFFFAOYSA-N -1 1 275.304 1.903 50 0 CDAAMM COc1ccc(C=C2SC(=O)[N-]C2=O)cc1O ZINC000013689780 356687499 /nfs/dbraw/zinc/68/74/99/356687499.db2.gz MHRJJGJJVMGLRQ-UITAMQMPSA-N -1 1 251.263 1.725 50 0 CDAAMM O=C1CCCN1C[P@](=O)([O-])CN1CCCCCC1=O ZINC000000056228 358078681 /nfs/dbraw/zinc/07/86/81/358078681.db2.gz AXCDRKWEKJOFSD-UHFFFAOYSA-N -1 1 288.284 1.197 50 0 CDAAMM COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OC(C)C ZINC000000071257 358346531 /nfs/dbraw/zinc/34/65/31/358346531.db2.gz WIWKDWVOQJBETR-UXBLZVDNSA-N -1 1 292.360 1.828 50 0 CDAAMM COC[C@H]([N-]c1nnc(C2CCC2)o1)c1ccnn1C ZINC000095354763 358683967 /nfs/dbraw/zinc/68/39/67/358683967.db2.gz CWDWWERXGQFXCM-JTQLQIEISA-N -1 1 277.328 1.870 50 0 CDAAMM Cc1nccn1CC[N@H+](C)Cc1cccc(C(=O)[O-])n1 ZINC000097680016 358792879 /nfs/dbraw/zinc/79/28/79/358792879.db2.gz LJGKTUXRHJXEKD-UHFFFAOYSA-N -1 1 274.324 1.417 50 0 CDAAMM O=C(Nc1nn[n-]n1)c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000095476764 358978541 /nfs/dbraw/zinc/97/85/41/358978541.db2.gz QIFBZAMKBQQHGD-UHFFFAOYSA-N -1 1 289.686 1.496 50 0 CDAAMM COc1ccc(OC)c(/C=C2\NC(=S)[N-]C2=O)c1 ZINC000003141283 359030369 /nfs/dbraw/zinc/03/03/69/359030369.db2.gz BOLWPQAXKNAKTG-TWGQIWQCSA-N -1 1 264.306 1.049 50 0 CDAAMM C[C@@H]1CCCN(CC(=O)NCc2ccc(C(=O)[O-])o2)C1 ZINC000221264802 359223484 /nfs/dbraw/zinc/22/34/84/359223484.db2.gz BFPQVDBOFMTAKW-SNVBAGLBSA-N -1 1 280.324 1.326 50 0 CDAAMM CNC(=O)CSCCC(=O)c1ccc([O-])cc1O ZINC000408522656 359928357 /nfs/dbraw/zinc/92/83/57/359928357.db2.gz BUXYXCGBBLTQGA-UHFFFAOYSA-N -1 1 269.322 1.150 50 0 CDAAMM Cc1cc(=O)oc2cc(OCc3nn[n-]n3)ccc12 ZINC000006075970 359929244 /nfs/dbraw/zinc/92/92/44/359929244.db2.gz HVKWWPAOLVNFAP-UHFFFAOYSA-N -1 1 258.237 1.194 50 0 biogenic CDAAMM C[C@@H]1CCC[C@H](C)N1CC(=O)NCc1ccc(C(=O)[O-])o1 ZINC000426477255 360567169 /nfs/dbraw/zinc/56/71/69/360567169.db2.gz RMCGODZELPYNSB-PHIMTYICSA-N -1 1 294.351 1.857 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251.217 1.150 50 0 CDAAMM Cc1ccc2nc(C)cc(C(=O)N[C@H](C)c3nn[n-]n3)c2c1 ZINC000077521939 177277521 /nfs/dbraw/zinc/27/75/21/177277521.db2.gz YDAXGPHPYRDMGL-SNVBAGLBSA-N -1 1 296.334 1.856 50 0 CDAAMM Cc1cc(=O)[n-]c(-n2nc(-c3ccccc3)cc2N)n1 ZINC000026421801 280306024 /nfs/dbraw/zinc/30/60/24/280306024.db2.gz AULTVTDBHNFALF-UHFFFAOYSA-N -1 1 267.292 1.513 50 0 CDAAMM COc1ccc([C@H]2[N-]S(=O)(=O)N=C3CCCN32)cc1 ZINC000008877980 295251295 /nfs/dbraw/zinc/25/12/95/295251295.db2.gz BVBDPSMRCMLPIQ-LBPRGKRZSA-N -1 1 281.337 1.036 50 0 CDAAMM Cc1noc([C@@H](C)[N-]S(=O)(=O)c2ccnn2C(C)C)n1 ZINC000534661967 328350054 /nfs/dbraw/zinc/35/00/54/328350054.db2.gz RFARZVCJTLKQLS-MRVPVSSYSA-N -1 1 299.356 1.195 50 0 CDAAMM Cn1ccc(C[N@@H+](C)Cc2nc(=O)c3sccc3[n-]2)c1 ZINC000097095432 567904240 /nfs/dbraw/zinc/90/42/40/567904240.db2.gz GMUQBGTVONDIQJ-UHFFFAOYSA-N -1 1 288.376 1.955 50 0 CDAAMM CN(Cc1ccn(C)c1)Cc1nc(=O)c2sccc2[n-]1 ZINC000097095432 567904241 /nfs/dbraw/zinc/90/42/41/567904241.db2.gz 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MJPDZESJHYYKNS-UHFFFAOYSA-N -1 1 295.730 1.959 50 0 CDAAMM Cc1[n-]n([C@H]2CCS(=O)(=O)C2)c(=O)c1CCC(C)C ZINC000101449721 358845854 /nfs/dbraw/zinc/84/58/54/358845854.db2.gz OLQMDTFBGJKMBN-NSHDSACASA-N -1 1 286.397 1.845 50 0 CDAAMM C[C@@H](CN(C)C(=O)c1cc2ccccc2[nH]1)c1nn[n-]n1 ZINC000095243320 374875720 /nfs/dbraw/zinc/87/57/20/374875720.db2.gz FJKZKVXECCOIKS-VIFPVBQESA-N -1 1 284.323 1.557 50 0 CDAAMM C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCCN1Cc1ccccc1 ZINC000294187688 375729789 /nfs/dbraw/zinc/72/97/89/375729789.db2.gz FTUNTOJBCCBQIP-JSGCOSHPSA-N -1 1 290.363 1.583 50 0 CDAAMM COc1ccsc1S(=O)(=O)[N-]CCC(F)(F)F ZINC000096472768 533101432 /nfs/dbraw/zinc/10/14/32/533101432.db2.gz OOLJYZBMJHDDMR-UHFFFAOYSA-N -1 1 289.300 1.987 50 0 CDAAMM Cc1nc(SCc2noc(C3CC3)n2)[n-]c(=O)c1C ZINC000095464329 184994409 /nfs/dbraw/zinc/99/44/09/184994409.db2.gz SHNJDHJTJNEYRG-UHFFFAOYSA-N -1 1 278.337 1.939 50 0 CDAAMM Nc1nc(Nc2ccc(Cl)cc2)c(NC=O)c(=O)[n-]1 ZINC000004938764 170042758 /nfs/dbraw/zinc/04/27/58/170042758.db2.gz KDCRAHKZAPQYCJ-UHFFFAOYSA-N -1 1 279.687 1.317 50 0 CDAAMM Cc1nc(SCC(=O)NC2CCCC2)[n-]c(=O)c1C ZINC000005045340 170060554 /nfs/dbraw/zinc/06/05/54/170060554.db2.gz PHTWJDYBTZEBNK-UHFFFAOYSA-N -1 1 281.381 1.538 50 0 CDAAMM O=C1c2c(cc([O-])cc2O)O[C@]1(O)Cc1ccc(O)cc1 ZINC000006092939 170175795 /nfs/dbraw/zinc/17/57/95/170175795.db2.gz LOFYFDPXORJJEE-OAHLLOKOSA-N -1 1 288.255 1.310 50 0 biogenic,in-vitro CDAAMM Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nnn[n-]1 ZINC000006270739 170187273 /nfs/dbraw/zinc/18/72/73/170187273.db2.gz ULBMVBKXNLWBKT-ZETCQYMHSA-N -1 1 281.703 1.568 50 0 CDAAMM Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nn[n-]n1 ZINC000006270739 170187274 /nfs/dbraw/zinc/18/72/74/170187274.db2.gz ULBMVBKXNLWBKT-ZETCQYMHSA-N -1 1 281.703 1.568 50 0 CDAAMM Cc1c(CC(=O)NC(C)C)c(=O)oc2cc(O)cc([O-])c12 ZINC000008490549 170337679 /nfs/dbraw/zinc/33/76/79/170337679.db2.gz MTNSVXYIHNTRCU-UHFFFAOYSA-N -1 1 291.303 1.580 50 0 biogenic CDAAMM CCc1ccc(C(=O)CSc2nc(N)cc(=O)[n-]2)cc1 ZINC000009056643 170362641 /nfs/dbraw/zinc/36/26/41/170362641.db2.gz JBNSDLAKSLZTQR-UHFFFAOYSA-N -1 1 289.360 1.890 50 0 CDAAMM Cc1cc(C(=O)N2CC[C@H](C(=O)[O-])[C@H]3CCCC[C@@H]32)n[nH]1 ZINC000659194330 424578315 /nfs/dbraw/zinc/57/83/15/424578315.db2.gz LQEZXQRRSUROJF-MDZLAQPJSA-N -1 1 291.351 1.824 50 0 CDAAMM COCC1(CNC(=O)c2ccc([O-])cc2F)CC1 ZINC000534576729 328310163 /nfs/dbraw/zinc/31/01/63/328310163.db2.gz MADCEPMIZBQPSN-UHFFFAOYSA-N -1 1 253.273 1.688 50 0 CDAAMM Cc1[nH]ccc1C(=O)Nc1ccc(Oc2nnn[n-]2)cc1 ZINC000828147366 926056217 /nfs/dbraw/zinc/05/62/17/926056217.db2.gz WXCUVUXAWNPTHX-UHFFFAOYSA-N -1 1 284.279 1.881 50 0 CDAAMM Cc1[nH]ccc1C(=O)Nc1ccc(Oc2nn[n-]n2)cc1 ZINC000828147366 926056228 /nfs/dbraw/zinc/05/62/28/926056228.db2.gz WXCUVUXAWNPTHX-UHFFFAOYSA-N -1 1 284.279 1.881 50 0 CDAAMM CCc1ccccc1C(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095976972 185050858 /nfs/dbraw/zinc/05/08/58/185050858.db2.gz ITMBRKYKQMZHRG-LBPRGKRZSA-N -1 1 285.351 1.782 50 0 CDAAMM O=C(NCC1(c2ccncc2)CC1)c1cncc([O-])c1 ZINC000095992401 185059137 /nfs/dbraw/zinc/05/91/37/185059137.db2.gz RYOCLPJEQNCXRW-UHFFFAOYSA-N -1 1 269.304 1.644 50 0 CDAAMM Cn1nc(CN2CCc3c(Cl)cccc3C2)[n-]c1=O ZINC000095996064 342431879 /nfs/dbraw/zinc/43/18/79/342431879.db2.gz YACZKMKISUHZTO-UHFFFAOYSA-N -1 1 278.743 1.320 50 0 CDAAMM CN1CCN(c2nc(C(=O)[O-])cc(-c3ccccc3)n2)CC1 ZINC000011729745 356278319 /nfs/dbraw/zinc/27/83/19/356278319.db2.gz TXZUMXIIPHZAMV-UHFFFAOYSA-N -1 1 298.346 1.594 50 0 CDAAMM CN(CCc1ccccn1)C(=O)c1cnc(C2CC2)[n-]c1=O ZINC000097360097 358769708 /nfs/dbraw/zinc/76/97/08/358769708.db2.gz UILAVHUBLWLNMI-UHFFFAOYSA-N -1 1 298.346 1.357 50 0 CDAAMM CN(C)C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1 ZINC000032914281 359261057 /nfs/dbraw/zinc/26/10/57/359261057.db2.gz NKIBDPLWTUIQFJ-UHFFFAOYSA-N -1 1 274.342 1.058 50 0 CDAAMM COc1ccc(/C=C2/NC(=S)[N-]C2=O)c(OC)c1OC ZINC000000364775 359613445 /nfs/dbraw/zinc/61/34/45/359613445.db2.gz DQAJTHHSORCOFW-SOFGYWHQSA-N -1 1 294.332 1.058 50 0 CDAAMM COC(=O)C[C@@H](c1c(C)nn(C)c1C)c1c(C)[n-][nH]c1=O ZINC000095476784 374967523 /nfs/dbraw/zinc/96/75/23/374967523.db2.gz RQHGHVILKDCVAA-JTQLQIEISA-N -1 1 292.339 1.469 50 0 CDAAMM CCc1ccc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)cc1 ZINC000089284725 376849486 /nfs/dbraw/zinc/84/94/86/376849486.db2.gz MULNSTBXUOPDJG-ZDUSSCGKSA-N -1 1 285.351 1.782 50 0 CDAAMM CCO[C@@H]1C[C@H](NC(=O)c2cnn[nH]2)C12CCCC2 ZINC000096432456 390520154 /nfs/dbraw/zinc/52/01/54/390520154.db2.gz XJVIVQLACGMNDW-WDEREUQCSA-N -1 1 264.329 1.272 50 0 CDAAMM CCCCc1nc(CN2CC[C@H](O)C[C@@H]2C(=O)[O-])c[nH]1 ZINC000065397437 390551170 /nfs/dbraw/zinc/55/11/70/390551170.db2.gz PHGUNWHQHGRGNG-NWDGAFQWSA-N -1 1 281.356 1.162 50 0 CDAAMM Nc1nnc(SCC(=O)[N-]C(=O)c2ccccc2)s1 ZINC000004624987 169990774 /nfs/dbraw/zinc/99/07/74/169990774.db2.gz QCWJTYOJXWQZFB-UHFFFAOYSA-N -1 1 294.361 1.169 50 0 CDAAMM COC(=O)c1nc(NC(=O)c2ccccc2Cl)n[n-]1 ZINC000006372155 170196099 /nfs/dbraw/zinc/19/60/99/170196099.db2.gz HTNXZTLBVIXWCB-UHFFFAOYSA-N -1 1 280.671 1.497 50 0 CDAAMM COC(=O)c1n[n-]c(NC(=O)c2ccccc2Cl)n1 ZINC000006372155 170196100 /nfs/dbraw/zinc/19/61/00/170196100.db2.gz HTNXZTLBVIXWCB-UHFFFAOYSA-N -1 1 280.671 1.497 50 0 CDAAMM CCCC(=O)Nc1cc(C)nn1-c1nc(CC)cc(=O)[n-]1 ZINC000007419348 170283745 /nfs/dbraw/zinc/28/37/45/170283745.db2.gz UKRPVTHRFUAASL-UHFFFAOYSA-N -1 1 289.339 1.565 50 0 CDAAMM Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)[O-] ZINC000007974999 170311185 /nfs/dbraw/zinc/31/11/85/170311185.db2.gz SRQRKLWNQHQGJW-UHFFFAOYSA-N -1 1 264.256 1.630 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2)n1 ZINC000009779595 170385659 /nfs/dbraw/zinc/38/56/59/170385659.db2.gz UJBLDQQCQBCFGR-UHFFFAOYSA-N -1 1 275.333 1.809 50 0 CDAAMM COc1cc(=O)[n-]c(SCC(=O)NC2CCCCC2)n1 ZINC000016183515 262022231 /nfs/dbraw/zinc/02/22/31/262022231.db2.gz AXXHEAKSBRZTQL-UHFFFAOYSA-N -1 1 297.380 1.320 50 0 CDAAMM O=c1c(I)n[n-]c2ccccc12 ZINC000095097479 280389981 /nfs/dbraw/zinc/38/99/81/280389981.db2.gz 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ZEMAMVNIYOFSCU-UHFFFAOYSA-N -1 1 257.253 1.519 50 0 CDAAMM O=C(NCc1ccnc(-n2cccn2)c1)c1cncc([O-])c1 ZINC000109945779 186279586 /nfs/dbraw/zinc/27/95/86/186279586.db2.gz VVBXEGKHVZWDKL-UHFFFAOYSA-N -1 1 295.302 1.298 50 0 CDAAMM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(N)=O ZINC000010314493 356256061 /nfs/dbraw/zinc/25/60/61/356256061.db2.gz OHIGZWRMDUTPIV-UHFFFAOYSA-N -1 1 290.344 1.895 50 0 CDAAMM O=C(C=C1SC(=O)[N-]C1=O)Nc1ccccc1O ZINC000013648132 356351714 /nfs/dbraw/zinc/35/17/14/356351714.db2.gz XLECWLMTQQLKME-YVMONPNESA-N -1 1 264.262 1.198 50 0 CDAAMM Cc1noc(C)c1CC(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000029388988 356734959 /nfs/dbraw/zinc/73/49/59/356734959.db2.gz IHADCIZWCUMTEX-UHFFFAOYSA-N -1 1 289.217 1.610 50 0 CDAAMM COc1cc(NC(=O)C2CCC2)ccc1[N-]S(C)(=O)=O ZINC000029967887 356746412 /nfs/dbraw/zinc/74/64/12/356746412.db2.gz QMCMEPFUCXTFBZ-UHFFFAOYSA-N -1 1 298.364 1.805 50 0 CDAAMM c1ccc(-c2nnc(C3CCOCC3)[nH]2)c(-c2nn[nH]n2)c1 ZINC000097259284 358762037 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COc1ccccc1-n1cc(CN2CC(C(=O)[O-])C2)cn1 ZINC000244874572 361867841 /nfs/dbraw/zinc/86/78/41/361867841.db2.gz XDJXYHNIVPNVMF-UHFFFAOYSA-N -1 1 287.319 1.397 50 0 CDAAMM CCOCc1nnc([N-]Cc2nc(C)cs2)o1 ZINC000097231714 342205288 /nfs/dbraw/zinc/20/52/88/342205288.db2.gz MXCGXCJAQKTQEY-UHFFFAOYSA-N -1 1 254.315 1.983 50 0 CDAAMM CC[C@@H](NC(=O)c1c([O-])cccc1F)[C@H]1C[C@H](O)C1 ZINC000252536929 362391888 /nfs/dbraw/zinc/39/18/88/362391888.db2.gz JUSOVJSSZAMCRF-FXPVBKGRSA-N -1 1 267.300 1.811 50 0 CDAAMM O=C(NCc1ccoc1)c1cnc(-c2ccccn2)[n-]c1=O ZINC000091603802 180203628 /nfs/dbraw/zinc/20/36/28/180203628.db2.gz JPCPDFIDMDOOAC-UHFFFAOYSA-N -1 1 296.286 1.767 50 0 CDAAMM CCC[C@H](NC(=O)c1cc(C)ccc1O)c1nn[n-]n1 ZINC000092424876 180383500 /nfs/dbraw/zinc/38/35/00/180383500.db2.gz AVGLWBBWQWLIHP-JTQLQIEISA-N -1 1 275.312 1.485 50 0 CDAAMM CCOC(=O)c1cnc(N2CCC(C)CC2)[n-]c1=O ZINC000014162963 356377357 /nfs/dbraw/zinc/37/73/57/356377357.db2.gz TVAHFEYZNAQPCO-UHFFFAOYSA-N -1 1 265.313 1.183 50 0 CDAAMM CCOC(=O)c1cnc(NCc2ccccc2)[n-]c1=O ZINC000013563092 356681587 /nfs/dbraw/zinc/68/15/87/356681587.db2.gz WMTXGJNOINUZEU-UHFFFAOYSA-N -1 1 273.292 1.559 50 0 CDAAMM CC[C@@H](C)[C@H](C(=O)N(C)Cc1nn[n-]n1)c1ccccc1 ZINC000095274626 359067264 /nfs/dbraw/zinc/06/72/64/359067264.db2.gz DRJSVOYXPJAFSG-RISCZKNCSA-N -1 1 287.367 1.988 50 0 CDAAMM CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1[O-] ZINC000014650280 359080395 /nfs/dbraw/zinc/08/03/95/359080395.db2.gz WRTWKAQFZYXAEJ-GFCCVEGCSA-N -1 1 264.277 1.173 50 0 biogenic,in-vitro CDAAMM CO[C@@H]1CCOC[C@H]1NC(=O)c1cc(Cl)ccc1[O-] ZINC000221165408 359212831 /nfs/dbraw/zinc/21/28/31/359212831.db2.gz CRTBDWJCCWCPMK-ZYHUDNBSSA-N -1 1 285.727 1.579 50 0 CDAAMM C[C@@H](CCC(=O)NC1(C(=O)[O-])CCCC1)N1CCOCC1 ZINC000426388225 360662925 /nfs/dbraw/zinc/66/29/25/360662925.db2.gz WAAYZFCMYLUYTQ-LBPRGKRZSA-N -1 1 298.383 1.001 50 0 CDAAMM O=C([O-])[C@@H]1CC[C@H](C(=O)NCc2ccc3nc[nH]c3c2)C1 ZINC000426674113 360694661 /nfs/dbraw/zinc/69/46/61/360694661.db2.gz 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/nfs/dbraw/zinc/15/33/38/170153338.db2.gz XZIZUKKFIOACCM-UHFFFAOYSA-N -1 1 261.277 1.350 50 0 CDAAMM O=C1c2c(cc([O-])cc2O)O[C@@]1(O)Cc1ccc(O)cc1 ZINC000006092955 170175524 /nfs/dbraw/zinc/17/55/24/170175524.db2.gz LOFYFDPXORJJEE-HNNXBMFYSA-N -1 1 288.255 1.310 50 0 biogenic CDAAMM CCOC(=O)CCCCSc1nc2[nH]cnc2c(=O)[n-]1 ZINC000006380519 170196159 /nfs/dbraw/zinc/19/61/59/170196159.db2.gz LEZZZMBQTOCMOG-UHFFFAOYSA-N -1 1 296.352 1.884 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)N2CCCCCC2)n1 ZINC000008667220 170344576 /nfs/dbraw/zinc/34/45/76/170344576.db2.gz WLUMQNVORISMCA-UHFFFAOYSA-N -1 1 281.381 1.573 50 0 CDAAMM Cc1ccc(C(=O)C[C@H](C(=O)[O-])N2CCN(C)CC2)cc1 ZINC000020432427 171197084 /nfs/dbraw/zinc/19/70/84/171197084.db2.gz NBPMIMJYCWLXKS-CQSZACIVSA-N -1 1 290.363 1.268 50 0 CDAAMM CCOC(=O)c1cnc(-c2ccc(OC)cc2)[n-]c1=O ZINC000039243760 260133241 /nfs/dbraw/zinc/13/32/41/260133241.db2.gz SALSCUNMSHAFTO-UHFFFAOYSA-N -1 1 274.276 1.622 50 0 CDAAMM CC(=O)[C@@H]1c2cc([O-])cc(O)c2C(=O)C[C@@]1(C)O 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O=C([O-])[C@]12C[C@@]1(C(=O)[O-])C[N@@H+](Cc1cccc(F)c1F)C2 ZINC001704310778 1177684352 /nfs/dbraw/zinc/68/43/52/1177684352.db2.gz SFORSNRSNDZOPC-OKILXGFUSA-N -1 1 297.257 1.326 50 0 CDAAMM Cc1cccc(C[N@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1 ZINC001704326235 1177689008 /nfs/dbraw/zinc/68/90/08/1177689008.db2.gz YVLVQOUMSIYYFE-GASCZTMLSA-N -1 1 275.304 1.356 50 0 CDAAMM O=C(Cc1ccc[nH]1)NCc1n[n-]c(=S)n1C1CC1 ZINC000090042469 919562926 /nfs/dbraw/zinc/56/29/26/919562926.db2.gz GNSKMQHMMVGYQH-UHFFFAOYSA-N -1 1 277.353 1.463 50 0 CDAAMM Cc1ccc(S[C@H](C)C(=O)NCc2nn[n-]n2)cc1 ZINC000827647162 925952763 /nfs/dbraw/zinc/95/27/63/925952763.db2.gz IXJVUXRPEBGSOA-SECBINFHSA-N -1 1 277.353 1.305 50 0 CDAAMM Cc1cc(C(=O)NCCn2c(=S)[n-]nc2C(C)C)on1 ZINC000096441297 230372904 /nfs/dbraw/zinc/37/29/04/230372904.db2.gz VFIDXGGQDVFMCN-UHFFFAOYSA-N -1 1 295.368 1.791 50 0 CDAAMM COCc1cc(=O)[n-]c(SCC(=O)c2ccccc2)n1 ZINC000013465215 356347097 /nfs/dbraw/zinc/34/70/97/356347097.db2.gz 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/nfs/dbraw/zinc/98/08/92/366980892.db2.gz BFCPNHLDYPFWRG-LLVKDONJSA-N -1 1 293.302 1.619 50 0 CDAAMM C[C@H](CN(C)C(=O)c1ccc(Cl)s1)c1nn[n-]n1 ZINC000095243395 374874618 /nfs/dbraw/zinc/87/46/18/374874618.db2.gz CYWRXPHMNYXFRR-ZCFIWIBFSA-N -1 1 285.760 1.790 50 0 CDAAMM CN(CCNC(=O)c1cc(F)ccc1[O-])CC(F)(F)F ZINC000095409026 374911205 /nfs/dbraw/zinc/91/12/05/374911205.db2.gz GKZMBUUFVPMQRH-UHFFFAOYSA-N -1 1 294.248 1.755 50 0 CDAAMM O=C1[N-]C(=O)[C@H](Cc2ccc(-n3cncn3)cc2)S1 ZINC000004108902 375488227 /nfs/dbraw/zinc/48/82/27/375488227.db2.gz GNFUKMGOIUZPAR-JTQLQIEISA-N -1 1 274.305 1.161 50 0 CDAAMM CCONC(=O)c1cc(Br)ccc1[O-] ZINC000012731603 377478589 /nfs/dbraw/zinc/47/85/89/377478589.db2.gz GHEVDSPXRBRMLK-UHFFFAOYSA-N -1 1 260.087 1.836 50 0 CDAAMM O=C([O-])c1ccc(CNC(=O)c2n[nH]c3ccccc32)o1 ZINC000094554422 147091000 /nfs/dbraw/zinc/09/10/00/147091000.db2.gz IJSWDSCHNPAVHF-UHFFFAOYSA-N -1 1 285.259 1.784 50 0 CDAAMM COP(=O)([N-]C(=O)Nc1nccs1)OC ZINC000005246880 170079019 /nfs/dbraw/zinc/07/90/19/170079019.db2.gz PBOJWFSNVMUDSS-UHFFFAOYSA-N -1 1 251.204 1.666 50 0 CDAAMM COP(=O)(N=C([O-])Nc1nccs1)OC ZINC000005246880 170079021 /nfs/dbraw/zinc/07/90/21/170079021.db2.gz PBOJWFSNVMUDSS-UHFFFAOYSA-N -1 1 251.204 1.666 50 0 CDAAMM COc1ccccc1-c1n[nH]c(SCC(=O)[O-])n1 ZINC000006492346 170206112 /nfs/dbraw/zinc/20/61/12/170206112.db2.gz RLNFPEOJAMKEBH-UHFFFAOYSA-N -1 1 265.294 1.657 50 0 CDAAMM CCCSc1nc(C)c(CC(=O)OCC)c(=O)[n-]1 ZINC000008628358 170343410 /nfs/dbraw/zinc/34/34/10/170343410.db2.gz SXMWUQOHQORENX-UHFFFAOYSA-N -1 1 270.354 1.686 50 0 CDAAMM CN(Cc1ccco1)C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000020820672 171273514 /nfs/dbraw/zinc/27/35/14/171273514.db2.gz LVFUDLXSKUHXIL-UHFFFAOYSA-N -1 1 283.287 1.788 50 0 CDAAMM Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccn23)cc1 ZINC000045067947 175300114 /nfs/dbraw/zinc/30/01/14/175300114.db2.gz FELKSNGTZPONJW-UHFFFAOYSA-N -1 1 288.332 1.717 50 0 CDAAMM Cc1cc(NC(=O)C(C)C)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000007420705 278722261 /nfs/dbraw/zinc/72/22/61/278722261.db2.gz DBMKDLSTXLKFRH-UHFFFAOYSA-N -1 1 289.339 1.475 50 0 CDAAMM Cn1c2ccc(C=C3SC(=O)[N-]C3=O)cc2n(C)c1=O ZINC000001012988 294178970 /nfs/dbraw/zinc/17/89/70/294178970.db2.gz HRJFXYCLLZEIPR-UXBLZVDNSA-N -1 1 289.316 1.201 50 0 CDAAMM O=C1[N-]C(C(F)(F)F)(C(F)(F)F)N=C2SCCN21 ZINC000000978359 304658505 /nfs/dbraw/zinc/65/85/05/304658505.db2.gz ZROGKAFYNUFSAM-UHFFFAOYSA-N -1 1 293.192 1.935 50 0 CDAAMM O=C(C=C(C1CC1)C1CC1)N1CCC(c2nn[n-]n2)CC1 ZINC000864233076 784890331 /nfs/dbraw/zinc/89/03/31/784890331.db2.gz GFDXUEAMERYOOH-UHFFFAOYSA-N -1 1 287.367 1.652 50 0 CDAAMM CC[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)c1nc(C)c[nH]1 ZINC000822650419 925639227 /nfs/dbraw/zinc/63/92/27/925639227.db2.gz YYGSEXXWANTXNX-SNVBAGLBSA-N -1 1 298.368 1.753 50 0 CDAAMM Cn1c(=O)c(SCC(=O)[O-])c(O)c2ccccc21 ZINC000006666584 342000220 /nfs/dbraw/zinc/00/02/20/342000220.db2.gz UKHHWHJASONOGZ-UHFFFAOYSA-N -1 1 265.290 1.421 50 0 CDAAMM CCC(CC)(NC(=O)COc1ccccc1)c1nn[n-]n1 ZINC000585139913 342218578 /nfs/dbraw/zinc/21/85/78/342218578.db2.gz ABOTXKVRIFUSFF-UHFFFAOYSA-N -1 1 289.339 1.410 50 0 CDAAMM C[C@H](NC(=O)c1ccc(-c2cc[nH]n2)cc1)c1nn[n-]n1 ZINC000091602714 180203010 /nfs/dbraw/zinc/20/30/10/180203010.db2.gz HTMUUPQLFFKLJK-QMMMGPOBSA-N -1 1 283.295 1.081 50 0 CDAAMM CCC[C@@H]1CN(C(=O)c2cc(C3CC3)[nH]n2)C[C@H]1C(=O)[O-] ZINC000091708002 180230905 /nfs/dbraw/zinc/23/09/05/180230905.db2.gz JVHFPJQPZFGISN-GHMZBOCLSA-N -1 1 291.351 1.860 50 0 CDAAMM COC(=O)c1occc1C=C1SC(=S)[N-]C1=O ZINC000009866835 350809768 /nfs/dbraw/zinc/80/97/68/350809768.db2.gz CIEAAGWGHRPJLS-XQRVVYSFSA-N -1 1 269.303 1.555 50 0 CDAAMM Cc1c(C)c(=O)oc2cc(OCc3nn[n-]n3)ccc12 ZINC000002450425 355969810 /nfs/dbraw/zinc/96/98/10/355969810.db2.gz XWZJNKHNVJQGNM-UHFFFAOYSA-N -1 1 272.264 1.502 50 0 CDAAMM NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000017023487 356451625 /nfs/dbraw/zinc/45/16/25/356451625.db2.gz ZKWSMSDQCHYGBL-UITAMQMPSA-N -1 1 294.357 1.880 50 0 CDAAMM CCn1cc(S(=O)(=O)[N-]c2cc(F)ccc2F)cn1 ZINC000017009750 356452072 /nfs/dbraw/zinc/45/20/72/356452072.db2.gz IDTQGBKFVOJINU-UHFFFAOYSA-N -1 1 287.291 1.982 50 0 CDAAMM O=C([O-])C[C@@H](NCc1cccnc1)C(=O)Nc1ccccc1 ZINC000000553753 357233738 /nfs/dbraw/zinc/23/37/38/357233738.db2.gz LXYDUNDYCQGUQE-CQSZACIVSA-N -1 1 299.330 1.653 50 0 CDAAMM Cn1nc(CNc2ccc(Br)cc2)[n-]c1=O ZINC000061719370 357459552 /nfs/dbraw/zinc/45/95/52/357459552.db2.gz GUSMURGOVLUGDA-UHFFFAOYSA-N -1 1 283.129 1.483 50 0 CDAAMM COc1cc(OC)c(CN2CC[C@@H](OC)C2)c(C(=O)[O-])c1 ZINC000097172978 358754807 /nfs/dbraw/zinc/75/48/07/358754807.db2.gz JUIDEQZNERYAMA-SNVBAGLBSA-N -1 1 295.335 1.623 50 0 CDAAMM O=C([O-])c1cccc(CN2CCC(c3cc[nH]n3)CC2)n1 ZINC000215337442 358884140 /nfs/dbraw/zinc/88/41/40/358884140.db2.gz VALIXXOAGFUJCI-UHFFFAOYSA-N -1 1 286.335 1.883 50 0 CDAAMM C[C@@H](Cc1cnccn1)NC(=O)c1ccc(F)c([O-])c1 ZINC000215349687 358885484 /nfs/dbraw/zinc/88/54/84/358885484.db2.gz RQHDWICTRIQELG-VIFPVBQESA-N -1 1 275.283 1.682 50 0 CDAAMM C[C@@H](Cc1ccncc1)NC(=O)c1ccncc1[O-] ZINC000219076660 359077414 /nfs/dbraw/zinc/07/74/14/359077414.db2.gz GGIYAGBSGRQGRF-JTQLQIEISA-N -1 1 257.293 1.543 50 0 CDAAMM CCOC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)[n-]c1=O ZINC000014162991 361421658 /nfs/dbraw/zinc/42/16/58/361421658.db2.gz PHIOYISOSOHDHM-UWVGGRQHSA-N -1 1 279.340 1.429 50 0 CDAAMM CC[C@H]1CCCCN1C(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000012566471 369811892 /nfs/dbraw/zinc/81/18/92/369811892.db2.gz ZGRXOWZFJYVVAC-VIFPVBQESA-N -1 1 296.396 1.235 50 0 CDAAMM O=C([O-])[C@H]1CCCCN1C(=O)c1ccc2[nH]nnc2c1 ZINC000037437532 304178740 /nfs/dbraw/zinc/17/87/40/304178740.db2.gz SOFFXELOQLFBFX-LLVKDONJSA-N -1 1 274.280 1.037 50 0 CDAAMM COC(=O)C[C@H](c1c(C)[n-][nH]c1=O)c1ccc(O)cc1 ZINC000079501596 374819995 /nfs/dbraw/zinc/81/99/95/374819995.db2.gz DFBROEUHAXWOJT-NSHDSACASA-N -1 1 276.292 1.824 50 0 CDAAMM C[C@H](CN(C)C(=O)c1coc2ccccc12)c1nn[n-]n1 ZINC000095225956 374873245 /nfs/dbraw/zinc/87/32/45/374873245.db2.gz ORBYEBCLVPJGGD-SECBINFHSA-N -1 1 285.307 1.822 50 0 CDAAMM C[C@H]1C[C@H]1C[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000032474615 375956748 /nfs/dbraw/zinc/95/67/48/375956748.db2.gz DPLRUCUTCHLKEL-BQBZGAKWSA-N -1 1 263.750 1.008 50 0 CDAAMM CC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nnn[n-]1)(C3)C2 ZINC000006493246 390169053 /nfs/dbraw/zinc/16/90/53/390169053.db2.gz OREGLOMVMHDCBC-RFZWMSCOSA-N -1 1 261.329 1.745 50 0 CDAAMM CC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1nn[n-]n1)(C3)C2 ZINC000006493246 390169059 /nfs/dbraw/zinc/16/90/59/390169059.db2.gz OREGLOMVMHDCBC-RFZWMSCOSA-N -1 1 261.329 1.745 50 0 CDAAMM O=C(CSc1nccc(=O)[n-]1)NC1CCCCC1 ZINC000005045216 170060539 /nfs/dbraw/zinc/06/05/39/170060539.db2.gz KOQWVGWQJLASBG-UHFFFAOYSA-N -1 1 267.354 1.723 50 0 CDAAMM C[C@@H](C(=O)[O-])N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000020180671 171044748 /nfs/dbraw/zinc/04/47/48/171044748.db2.gz KZSBVZSFBCSQLV-JTQLQIEISA-N -1 1 280.299 1.057 50 0 CDAAMM CN1CCN([C@H](CC(=O)c2ccc(F)cc2)C(=O)[O-])CC1 ZINC000020432520 171197100 /nfs/dbraw/zinc/19/71/00/171197100.db2.gz 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356426976 /nfs/dbraw/zinc/42/69/76/356426976.db2.gz IDRXEIQQHBNSNZ-GHMZBOCLSA-N -1 1 295.408 1.960 50 0 CDAAMM COc1ccc(/C=C2\NC(=S)[N-]C2=O)c(OC)c1 ZINC000013563153 357176522 /nfs/dbraw/zinc/17/65/22/357176522.db2.gz JHMBQVSJISJQIR-UITAMQMPSA-N -1 1 264.306 1.049 50 0 CDAAMM CC(C)[C@@H](Nc1nc(Cl)nc2[nH]cnc21)C(=O)[O-] ZINC000095474497 358695063 /nfs/dbraw/zinc/69/50/63/358695063.db2.gz JPCCXWFATFUDNB-RXMQYKEDSA-N -1 1 269.692 1.527 50 0 CDAAMM CC(C)(C(=O)Nc1nnn[n-]1)c1cccc(Cl)c1F ZINC000186636562 358809649 /nfs/dbraw/zinc/80/96/49/358809649.db2.gz DOJGZBKLPZPOHD-UHFFFAOYSA-N -1 1 283.694 1.909 50 0 CDAAMM CC(C)(C(=O)Nc1nn[n-]n1)c1cccc(Cl)c1F ZINC000186636562 358809651 /nfs/dbraw/zinc/80/96/51/358809651.db2.gz DOJGZBKLPZPOHD-UHFFFAOYSA-N -1 1 283.694 1.909 50 0 CDAAMM Cc1nc2ccc(CC(=O)NC(C)(C)C(=O)[O-])cc2[nH]1 ZINC000426530699 360680940 /nfs/dbraw/zinc/68/09/40/360680940.db2.gz YZZXLUHAEUXISW-UHFFFAOYSA-N -1 1 275.308 1.393 50 0 CDAAMM Cc1cccc([C@H](NC(=O)CN2CCCC2)C(=O)[O-])c1 ZINC000426606745 360689133 /nfs/dbraw/zinc/68/91/33/360689133.db2.gz MSTNFZKSIOSSCD-AWEZNQCLSA-N -1 1 276.336 1.333 50 0 CDAAMM Cc1n[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)[O-])c1Cl ZINC000426472729 360673874 /nfs/dbraw/zinc/67/38/74/360673874.db2.gz KTUKFAXPZIBFEM-ZETCQYMHSA-N -1 1 273.720 1.601 50 0 CDAAMM O=C(c1cc(F)ccc1F)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000257181597 190007957 /nfs/dbraw/zinc/00/79/57/190007957.db2.gz NQFZEJQPWRBYAQ-QMMMGPOBSA-N -1 1 293.277 1.498 50 0 CDAAMM Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[n-]2)cc1 ZINC000004920395 170040969 /nfs/dbraw/zinc/04/09/69/170040969.db2.gz REUPJZSCAHGLPZ-UHFFFAOYSA-N -1 1 290.348 1.391 50 0 CDAAMM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 ZINC000005014181 170055766 /nfs/dbraw/zinc/05/57/66/170055766.db2.gz PFPSNQLRSLWTFM-NEPJUHHUSA-N -1 1 273.292 1.107 50 0 biogenic CDAAMM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005014181 170055768 /nfs/dbraw/zinc/05/57/68/170055768.db2.gz PFPSNQLRSLWTFM-NEPJUHHUSA-N -1 1 273.292 1.107 50 0 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1.653 50 0 CDAAMM O=C(Cc1ccc([O-])c(Cl)c1)N1CCOC[C@@H](CO)C1 ZINC000077427490 177265768 /nfs/dbraw/zinc/26/57/68/177265768.db2.gz LQPDBNXHGCSOMD-LLVKDONJSA-N -1 1 299.754 1.055 50 0 CDAAMM O=C1C[C@H](c2ccccc2F)c2c(=O)nc3[n-]cnn3c2N1 ZINC000004625412 304650838 /nfs/dbraw/zinc/65/08/38/304650838.db2.gz JHQYHVQGQJKLGF-MRVPVSSYSA-N -1 1 299.265 1.443 50 0 CDAAMM C[C@H](CN(C)C(=O)C(C)(C)C1CCCC1)c1nn[n-]n1 ZINC000124506092 323209530 /nfs/dbraw/zinc/20/95/30/323209530.db2.gz GADBWRNYBGCZRT-SNVBAGLBSA-N -1 1 279.388 1.978 50 0 CDAAMM O=C([O-])CNC(=O)N[C@@H]1CCCN(Cc2cccs2)C1 ZINC000828013098 926018243 /nfs/dbraw/zinc/01/82/43/926018243.db2.gz PLTOQMXUHVNNPR-SNVBAGLBSA-N -1 1 297.380 1.096 50 0 CDAAMM O=C(c1ccc(Cl)cn1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000095163938 342464413 /nfs/dbraw/zinc/46/44/13/342464413.db2.gz OHNZDZPKBLQSIX-MRVPVSSYSA-N -1 1 292.730 1.268 50 0 CDAAMM O=c1[n-]c(SC[C@H]2CCCOC2)nc2c1CCC2 ZINC000096494671 230383806 /nfs/dbraw/zinc/38/38/06/230383806.db2.gz GFJCWOOMVSGWBQ-VIFPVBQESA-N -1 1 266.366 1.777 50 0 CDAAMM CCOC(=O)N1CCC(N[C@H](C)c2n[n-]c(=N)s2)CC1 ZINC000584901148 349362890 /nfs/dbraw/zinc/36/28/90/349362890.db2.gz CWRJGAKJCCMPSW-MRVPVSSYSA-N -1 1 299.400 1.222 50 0 CDAAMM CCc1nc(CSc2nc(N)cc(=O)[n-]2)cs1 ZINC000037023870 363314174 /nfs/dbraw/zinc/31/41/74/363314174.db2.gz GMYPXSIXHYJVSN-UHFFFAOYSA-N -1 1 268.367 1.663 50 0 CDAAMM Cn1c(CN(c2ccccc2)S(C)(=O)=O)n[n-]c1=S ZINC000019925876 356516579 /nfs/dbraw/zinc/51/65/79/356516579.db2.gz PKTUXAYGXZTASY-UHFFFAOYSA-N -1 1 298.393 1.444 50 0 CDAAMM CCOc1cccc(/C=C2/NC(=S)[N-]C2=O)c1O ZINC000100602026 356793837 /nfs/dbraw/zinc/79/38/37/356793837.db2.gz SXGTWDDOHKRUPD-SOFGYWHQSA-N -1 1 264.306 1.136 50 0 CDAAMM Cc1ncsc1CCN(C)C(=O)c1ncccc1[O-] ZINC000072476812 357838148 /nfs/dbraw/zinc/83/81/48/357838148.db2.gz AGIFXEOOHFEYGJ-UHFFFAOYSA-N -1 1 277.349 1.867 50 0 CDAAMM CCc1ccc(C(=O)N(C)C[C@@H](C)c2nn[n-]n2)c(O)c1 ZINC000189690541 359821062 /nfs/dbraw/zinc/82/10/62/359821062.db2.gz SOFCSFPAFXMTJX-SECBINFHSA-N -1 1 289.339 1.343 50 0 CDAAMM NC(=O)C1(NC(=O)c2ccc(F)c([O-])c2)CCCCCC1 ZINC000299797797 200879029 /nfs/dbraw/zinc/87/90/29/200879029.db2.gz CKWMBVBJZKUPQP-UHFFFAOYSA-N -1 1 294.326 1.839 50 0 CDAAMM O=C(c1cc2ccccc2cc1[O-])N1CCNC(=O)C1 ZINC000013006477 374137649 /nfs/dbraw/zinc/13/76/49/374137649.db2.gz OAHSSGNYWPRQCH-UHFFFAOYSA-N -1 1 270.288 1.117 50 0 CDAAMM CCCn1c(=O)c(CC(=O)[O-])c(O)c2ccccc21 ZINC000100742422 374156933 /nfs/dbraw/zinc/15/69/33/374156933.db2.gz ZBXZXVLEXGDWHV-UHFFFAOYSA-N -1 1 261.277 1.744 50 0 biogenic CDAAMM C[C@H](NC(=O)CSc1nc2c(c(=O)[n-]1)CCC2)C1CC1 ZINC000095464337 374959529 /nfs/dbraw/zinc/95/95/29/374959529.db2.gz UTMUWDQEAIAKHP-QMMMGPOBSA-N -1 1 293.392 1.265 50 0 CDAAMM O=C([O-])[C@H]1CCCN(CC(=O)NCc2ccccc2F)C1 ZINC000035297163 260021145 /nfs/dbraw/zinc/02/11/45/260021145.db2.gz IIFQGXVOVQKDJJ-LBPRGKRZSA-N -1 1 294.326 1.239 50 0 CDAAMM CC(C)CNC(=O)CN1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-] ZINC000250558184 392243980 /nfs/dbraw/zinc/24/39/80/392243980.db2.gz FSXKBBKWEXIHJQ-XQQFMLRXSA-N -1 1 282.384 1.476 50 0 CDAAMM Cc1ncc(CSc2nccc(=O)[n-]2)c(CO)c1O ZINC000008572645 170341258 /nfs/dbraw/zinc/34/12/58/170341258.db2.gz TYEPSBHUPVRWHA-UHFFFAOYSA-N -1 1 279.321 1.376 50 0 CDAAMM O=c1[n-]c(=S)c2c(n1Cc1ccncc1)CCC2 ZINC000008737576 170353073 /nfs/dbraw/zinc/35/30/73/170353073.db2.gz RFBLFXCKLFFYAU-UHFFFAOYSA-N -1 1 259.334 1.838 50 0 CDAAMM CC(=O)c1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000009190223 170365697 /nfs/dbraw/zinc/36/56/97/170365697.db2.gz JNDSKROSSDCNBQ-UHFFFAOYSA-N -1 1 280.667 1.087 50 0 CDAAMM CC(C)CN(CC(C)C)C(=O)CN1CCC(C(=O)[O-])CC1 ZINC000035299827 172114057 /nfs/dbraw/zinc/11/40/57/172114057.db2.gz KMGFLMLFUAOLGV-UHFFFAOYSA-N -1 1 298.427 1.924 50 0 CDAAMM O=C([O-])CN1CCN(C(=O)CCC2CCCCC2)CC1 ZINC000035680291 172351549 /nfs/dbraw/zinc/35/15/49/172351549.db2.gz ZCNCLWWPSAFFOI-UHFFFAOYSA-N -1 1 282.384 1.576 50 0 CDAAMM CCCSc1nc(CC(=O)OCC)cc(=O)[n-]1 ZINC000045795919 175384117 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Cc1ccc(Cc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCC2)o1 ZINC000017173068 356455398 /nfs/dbraw/zinc/45/53/98/356455398.db2.gz DNUBOCBTKJBSTL-UHFFFAOYSA-N -1 1 285.303 1.297 50 0 CDAAMM Cc1cccc(NC(=O)CCc2n[nH]c(=S)[n-]c2=O)c1 ZINC000011257613 358056428 /nfs/dbraw/zinc/05/64/28/358056428.db2.gz BHWSPIDIACMCDH-UHFFFAOYSA-N -1 1 290.348 1.707 50 0 CDAAMM O=C(NCc1cc(C2CC2)on1)c1ncccc1[O-] ZINC000219394364 359094346 /nfs/dbraw/zinc/09/43/46/359094346.db2.gz OCOXVWCKLLROMU-UHFFFAOYSA-N -1 1 259.265 1.583 50 0 CDAAMM CC(=O)c1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000000342266 359547539 /nfs/dbraw/zinc/54/75/39/359547539.db2.gz VJEWFSCWLDABRR-UHFFFAOYSA-N -1 1 280.667 1.087 50 0 CDAAMM O=C([O-])[C@H]1CCCN(CC(=O)NCc2ccccc2)C1 ZINC000032122389 359672707 /nfs/dbraw/zinc/67/27/07/359672707.db2.gz JYRDLYYCCMZALX-ZDUSSCGKSA-N -1 1 276.336 1.099 50 0 CDAAMM Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)[O-])c2)cc1 ZINC000002458689 375157785 /nfs/dbraw/zinc/15/77/85/375157785.db2.gz GWXXIVHNQULIET-UHFFFAOYSA-N -1 1 292.316 1.889 50 0 CDAAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1O ZINC000038170815 376289301 /nfs/dbraw/zinc/28/93/01/376289301.db2.gz OCLANNNAYRSKDU-YVMONPNESA-N -1 1 292.316 1.498 50 0 CDAAMM Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CC(=O)[O-] ZINC000014951301 390214193 /nfs/dbraw/zinc/21/41/93/390214193.db2.gz PGDJQYVOKQBXJI-SNVBAGLBSA-N -1 1 250.229 1.639 50 0 CDAAMM Cc1nc(SCC(N)=O)[n-]c(=O)c1CCC(C)C ZINC000005025700 170057715 /nfs/dbraw/zinc/05/77/15/170057715.db2.gz FAEUOWXQRIIVIW-UHFFFAOYSA-N -1 1 269.370 1.244 50 0 CDAAMM CCCn1c2nnc([S-])n2c2ccccc2c1=O ZINC000006472729 170204065 /nfs/dbraw/zinc/20/40/65/170204065.db2.gz VTEKNXCWZXDPEY-UHFFFAOYSA-N -1 1 260.322 1.743 50 0 CDAAMM O=C(Nc1nnn[n-]1)c1cccc(Br)c1 ZINC000008377835 170333576 /nfs/dbraw/zinc/33/35/76/170333576.db2.gz VXTAFUPLRQZRGZ-UHFFFAOYSA-N -1 1 268.074 1.215 50 0 CDAAMM O=C(Nc1nn[n-]n1)c1cccc(Br)c1 ZINC000008377835 170333577 /nfs/dbraw/zinc/33/35/77/170333577.db2.gz VXTAFUPLRQZRGZ-UHFFFAOYSA-N -1 1 268.074 1.215 50 0 CDAAMM 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Cc1cc(C(=O)N2CC[C@H](C(=O)[O-])[C@H]3CCCC[C@H]32)n[nH]1 ZINC000659194331 424578219 /nfs/dbraw/zinc/57/82/19/424578219.db2.gz LQEZXQRRSUROJF-NTZNESFSSA-N -1 1 291.351 1.824 50 0 CDAAMM CCOc1ccc2c(c1)C(=C1SC(=O)[N-]C1=O)C(=O)N2 ZINC000017197654 276377041 /nfs/dbraw/zinc/37/70/41/276377041.db2.gz JLGUDOJAINCRHU-KTKRTIGZSA-N -1 1 290.300 1.732 50 0 CDAAMM Cc1cc(F)cc(C(=O)N(C)C[C@@H](C)c2nn[n-]n2)c1 ZINC000123951162 323209238 /nfs/dbraw/zinc/20/92/38/323209238.db2.gz QOCBKNRZSQYQKS-SECBINFHSA-N -1 1 277.303 1.523 50 0 CDAAMM O=C([O-])CCCN1CCN(C(=O)CC2CCCCC2)CC1 ZINC000116390179 534489247 /nfs/dbraw/zinc/48/92/47/534489247.db2.gz ALNZDGHTGDHYMD-UHFFFAOYSA-N -1 1 296.411 1.966 50 0 CDAAMM Cc1ccc(C)c(C[N@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c1 ZINC001704327706 1177689439 /nfs/dbraw/zinc/68/94/39/1177689439.db2.gz GJQUFKOGZXEUCC-IYBDPMFKSA-N -1 1 289.331 1.665 50 0 CDAAMM Cc1nc([C@@H](C)NC(=O)c2cc(O)cc(C(=O)[O-])c2)n[nH]1 ZINC000828909892 926206370 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/nfs/dbraw/zinc/36/73/42/356367342.db2.gz KTJLZSHQSRZCFB-UHFFFAOYSA-N -1 1 251.254 1.968 50 0 CDAAMM O=C([O-])CCc1nn2c3ccccc3[nH]c2nc1=O ZINC000018122183 356467524 /nfs/dbraw/zinc/46/75/24/356467524.db2.gz YMJDPKOMZVLGKO-UHFFFAOYSA-N -1 1 258.237 1.000 50 0 CDAAMM CC(=O)c1c([O-])n(-c2ccc(C)c(C)c2)c(=O)[nH]c1=O ZINC000100316102 357315790 /nfs/dbraw/zinc/31/57/90/357315790.db2.gz OPZBRVVNXBONCO-NSHDSACASA-N -1 1 274.276 1.091 50 0 CDAAMM O=C(c1ccc([O-])cn1)N1CCC[C@H](N2CCCC2=O)C1 ZINC000071767941 357780549 /nfs/dbraw/zinc/78/05/49/357780549.db2.gz SFLVBWWUJGRDJD-NSHDSACASA-N -1 1 289.335 1.014 50 0 CDAAMM Nc1ccc(S(=O)(=O)[N-]c2nccnc2Cl)cc1 ZINC000000552970 359525291 /nfs/dbraw/zinc/52/52/91/359525291.db2.gz LTQARFFNSMGMTC-UHFFFAOYSA-N -1 1 284.728 1.513 50 0 CDAAMM CCC[C@H](NC(=O)c1cnc(CC)s1)c1nn[n-]n1 ZINC000089949700 366980240 /nfs/dbraw/zinc/98/02/40/366980240.db2.gz UWSODIMFFBRJIK-ZETCQYMHSA-N -1 1 280.357 1.490 50 0 CDAAMM CSCCN1CCN(C(=O)c2ccc([O-])c(F)c2)CC1 ZINC000299792408 372766890 /nfs/dbraw/zinc/76/68/90/372766890.db2.gz FTEWGJSCGSFJOU-UHFFFAOYSA-N -1 1 298.383 1.652 50 0 CDAAMM COc1ccc(C(=O)CSc2nc(N)cc(=O)[n-]2)cc1 ZINC000013371906 374668029 /nfs/dbraw/zinc/66/80/29/374668029.db2.gz JXINDVJAGJKCRB-UHFFFAOYSA-N -1 1 291.332 1.336 50 0 CDAAMM C[C@H](CN(C)C(=O)c1cc2ccccc2[nH]1)c1nn[n-]n1 ZINC000095243321 374875146 /nfs/dbraw/zinc/87/51/46/374875146.db2.gz FJKZKVXECCOIKS-SECBINFHSA-N -1 1 284.323 1.557 50 0 CDAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)[C@H]2C[C@@H]2C)cc1 ZINC000002644109 375284065 /nfs/dbraw/zinc/28/40/65/375284065.db2.gz XCRBFIMCAKORFV-CABZTGNLSA-N -1 1 291.303 1.151 50 0 CDAAMM C[C@@H](NC(=O)c1ccccc1)c1n[n-]c(=S)n1C ZINC000005487485 170103920 /nfs/dbraw/zinc/10/39/20/170103920.db2.gz XPAYOGXLTSMABP-MRVPVSSYSA-N -1 1 262.338 1.969 50 0 CDAAMM O=C([O-])c1c2c(sc1NC(=O)N1CCNCC1)CCC2 ZINC000009134302 170364293 /nfs/dbraw/zinc/36/42/93/170364293.db2.gz NNXNBQSLKQMJSN-UHFFFAOYSA-N -1 1 295.364 1.372 50 0 CDAAMM C[C@H]1CNC(=O)CCN1C(=O)Cc1ccc([O-])c(Cl)c1 ZINC000067817777 175794458 /nfs/dbraw/zinc/79/44/58/175794458.db2.gz WFWUNHIKLPGWER-VIFPVBQESA-N -1 1 296.754 1.325 50 0 CDAAMM COc1ccc(N2CCCC2=O)c([N-]S(C)(=O)=O)c1 ZINC000072404339 176397260 /nfs/dbraw/zinc/39/72/60/176397260.db2.gz QFXJCTQFMFSKLO-UHFFFAOYSA-N -1 1 284.337 1.194 50 0 CDAAMM CC1(C)CN(C(=O)c2ccc([O-])cc2F)CC[S@]1=O ZINC000097046110 281221842 /nfs/dbraw/zinc/22/18/42/281221842.db2.gz JREFTHJVZRWACF-LJQANCHMSA-N -1 1 285.340 1.514 50 0 CDAAMM Cc1noc(CN2CC[C@](C(=O)[O-])(c3ccccc3)C2)n1 ZINC000534668910 328346345 /nfs/dbraw/zinc/34/63/45/328346345.db2.gz GYXVMRFUNJIJGW-OAHLLOKOSA-N -1 1 287.319 1.606 50 0 CDAAMM Cc1ccccc1C1(C(=O)N(C)C[C@H](C)c2nn[n-]n2)CC1 ZINC000124148543 323209259 /nfs/dbraw/zinc/20/92/59/323209259.db2.gz JCVVIFVWOWZSQU-LBPRGKRZSA-N -1 1 299.378 1.802 50 0 CDAAMM Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)[O-] ZINC000261509094 482758754 /nfs/dbraw/zinc/75/87/54/482758754.db2.gz ZTRMFRPCFQOIBI-NSHDSACASA-N -1 1 296.348 1.692 50 0 CDAAMM CC(C)[C@@](C)(O)CNC(=O)c1cc(F)ccc1[O-] ZINC000096456623 528877677 /nfs/dbraw/zinc/87/76/77/528877677.db2.gz LPPHMQYHWNRVFG-ZDUSSCGKSA-N -1 1 255.289 1.668 50 0 CDAAMM Cc1cc(C)nc(CCNC(=O)c2ccc([O-])cc2F)n1 ZINC000215770766 681531987 /nfs/dbraw/zinc/53/19/87/681531987.db2.gz GRQIMTPATFLIRS-UHFFFAOYSA-N -1 1 289.310 1.911 50 0 CDAAMM CC[C@](O)(CCCO)CNC(=O)c1ccc(F)c([O-])c1 ZINC000584902428 341986801 /nfs/dbraw/zinc/98/68/01/341986801.db2.gz CQGFRNGJKLGQGB-AWEZNQCLSA-N -1 1 285.315 1.175 50 0 CDAAMM O=C([O-])[C@H]1C[C@H]1C(=O)NCc1nc2ccc(F)cc2[nH]1 ZINC000095969733 185047455 /nfs/dbraw/zinc/04/74/55/185047455.db2.gz AZALKKWPMPJHHG-SFYZADRCSA-N -1 1 277.255 1.039 50 0 CDAAMM Cc1cc(C[N-]S(=O)(=O)c2c(F)cccc2F)ncn1 ZINC000585360770 539103962 /nfs/dbraw/zinc/10/39/62/539103962.db2.gz QZCHCIDWPKJWQW-UHFFFAOYSA-N -1 1 299.302 1.542 50 0 CDAAMM Cc1ccccc1NC(=O)Cc1sc(N(C)C)nc1[O-] ZINC000025060560 362039720 /nfs/dbraw/zinc/03/97/20/362039720.db2.gz JDTAPBZVYOSYIG-LLVKDONJSA-N -1 1 291.376 1.883 50 0 CDAAMM COc1cc(CS(=O)(=O)c2n[n-]c(C3CC3)n2)ccn1 ZINC000621994281 350922666 /nfs/dbraw/zinc/92/26/66/350922666.db2.gz NLPLZJBPSASJHH-UHFFFAOYSA-N -1 1 294.336 1.060 50 0 CDAAMM COc1ccccc1CC(=O)[N-]C(=O)c1ccccc1O ZINC000000157009 355892406 /nfs/dbraw/zinc/89/24/06/355892406.db2.gz UUZBKRFDIGABAB-UHFFFAOYSA-N -1 1 285.299 1.900 50 0 CDAAMM O=C([O-])[C@H](Cc1ccccc1)Nc1ncnc2[nH]cnc21 ZINC000001669702 355945864 /nfs/dbraw/zinc/94/58/64/355945864.db2.gz RXNIJIABLBAEAX-JTQLQIEISA-N -1 1 283.291 1.461 50 0 biogenic CDAAMM O=C(Nc1ccc(N2CCOCC2)cn1)c1ccccc1[O-] ZINC000012790851 356325535 /nfs/dbraw/zinc/32/55/35/356325535.db2.gz ANQXLHBTGCDTHP-UHFFFAOYSA-N -1 1 299.330 1.876 50 0 CDAAMM Cc1ccccc1NC(=O)C=C1SC(=O)[N-]C1=O ZINC000013522721 356347743 /nfs/dbraw/zinc/34/77/43/356347743.db2.gz HQNNUDVJGIQTJK-TWGQIWQCSA-N -1 1 262.290 1.800 50 0 CDAAMM COCc1nc(-c2ccccn2)[n-]c(=O)c1CC1CC1 ZINC000018180254 356469116 /nfs/dbraw/zinc/46/91/16/356469116.db2.gz QKNRPVGJMNRMRD-UHFFFAOYSA-N -1 1 271.320 1.931 50 0 CDAAMM CO[N-]C(=O)[C@H]1CC(=O)N(c2ccc(C)c(F)c2)C1 ZINC000025826738 356683476 /nfs/dbraw/zinc/68/34/76/356683476.db2.gz WUFFZZYQAKQWQW-VIFPVBQESA-N -1 1 266.272 1.165 50 0 CDAAMM COCCN[C@H](C(=O)[O-])c1ccccc1Br ZINC000053260170 357287547 /nfs/dbraw/zinc/28/75/47/357287547.db2.gz VVPZASJPEXKFIH-JTQLQIEISA-N -1 1 288.141 1.811 50 0 biogenic CDAAMM CCc1cccc([C@@H](C(=O)[O-])N(C)CCOC)c1 ZINC000095353588 358683671 /nfs/dbraw/zinc/68/36/71/358683671.db2.gz XFTWBXLLUSAZPK-ZDUSSCGKSA-N -1 1 251.326 1.953 50 0 CDAAMM Cc1occc1C(=O)[N-]N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000102191772 358872936 /nfs/dbraw/zinc/87/29/36/358872936.db2.gz SFCLDDVWPHXUOG-QWRGUYRKSA-N -1 1 276.292 1.408 50 0 CDAAMM Cc1ncc(S(=O)(=O)[N-]c2[nH]nc(C)c2C)s1 ZINC000095437141 374938016 /nfs/dbraw/zinc/93/80/16/374938016.db2.gz VJHRECHEHGSVFU-UHFFFAOYSA-N -1 1 272.355 1.592 50 0 CDAAMM Cc1c(NC(=O)CSc2c[nH]nn2)cccc1C(=O)[O-] ZINC000095471366 374966334 /nfs/dbraw/zinc/96/63/34/374966334.db2.gz ZYEYLLAINKBNPT-UHFFFAOYSA-N -1 1 292.320 1.542 50 0 CDAAMM O=C(CCn1ccc2ccc(F)cc21)Nc1ncn[n-]1 ZINC000095476751 374968194 /nfs/dbraw/zinc/96/81/94/374968194.db2.gz QXMBMWXXFGAZPQ-UHFFFAOYSA-N -1 1 273.271 1.349 50 0 CDAAMM C[C@@H](NC(=O)CCCN1Cc2ccccc2C1)C(=O)[O-] ZINC000426690711 533058343 /nfs/dbraw/zinc/05/83/43/533058343.db2.gz QEAFJNPNQUUGRC-LLVKDONJSA-N -1 1 276.336 1.372 50 0 CDAAMM COc1cc(F)ccc1[C@H](C(=O)[O-])[N@@H+]1CCCN(C)CC1 ZINC000108000072 390595801 /nfs/dbraw/zinc/59/58/01/390595801.db2.gz YUCCFOMBPXRVKL-CQSZACIVSA-N -1 1 296.342 1.598 50 0 CDAAMM CCOC(=O)c1nn(-c2ccc(Cl)cc2)c([O-])cc1=O ZINC000005644644 170123324 /nfs/dbraw/zinc/12/33/24/170123324.db2.gz DFTXNGYFUOVFFS-UHFFFAOYSA-N -1 1 294.694 1.768 50 0 CDAAMM CCOC(=O)c1nn(-c2cccc(Cl)c2)c([O-])cc1=O ZINC000005644646 170123355 /nfs/dbraw/zinc/12/33/55/170123355.db2.gz KRYUYAJHAZLVFW-UHFFFAOYSA-N -1 1 294.694 1.768 50 0 CDAAMM CS(=O)(=O)c1cnc(-c2ccccc2)[n-]c1=O ZINC000006173438 170180107 /nfs/dbraw/zinc/18/01/07/170180107.db2.gz WSKMVHBZGFCXJT-UHFFFAOYSA-N -1 1 250.279 1.253 50 0 CDAAMM C[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)Nc1ccccc1 ZINC000008950611 170359900 /nfs/dbraw/zinc/35/99/00/170359900.db2.gz WYFOPJOWXKBXKA-MRVPVSSYSA-N -1 1 290.348 1.471 50 0 CDAAMM COc1ccccc1C(=O)N(C)[C@H](C)c1nn[n-]n1 ZINC000095137099 686472995 /nfs/dbraw/zinc/47/29/95/686472995.db2.gz OBPXWCACNMUTFX-MRVPVSSYSA-N -1 1 261.285 1.042 50 0 CDAAMM Cn1c(CN)nnc1SCc1ccc(CC(=O)[O-])cc1 ZINC000827474273 925941676 /nfs/dbraw/zinc/94/16/76/925941676.db2.gz VRPNAHMRFZWJIQ-UHFFFAOYSA-N -1 1 292.364 1.193 50 0 CDAAMM C[C@@H]1CCc2ccccc2N1C(=O)COCc1nn[n-]n1 ZINC000585122859 930990725 /nfs/dbraw/zinc/99/07/25/930990725.db2.gz CFASZNUSHIQORV-SNVBAGLBSA-N -1 1 287.323 1.084 50 0 CDAAMM COC[C@@H](c1ccccn1)N(C)C(=O)c1ncccc1[O-] ZINC001506420050 975158303 /nfs/dbraw/zinc/15/83/03/975158303.db2.gz RUKUXEJLPHMHPZ-LBPRGKRZSA-N -1 1 287.319 1.642 50 0 CDAAMM O=C([O-])[C@H](NC(=O)c1[nH]nc2c1CCC2)c1ccccc1 ZINC000195542676 342626683 /nfs/dbraw/zinc/62/66/83/342626683.db2.gz OZLMVEBPCSYBDQ-GFCCVEGCSA-N -1 1 285.303 1.454 50 0 CDAAMM O=S(=O)(Cc1ccccc1)[N-]c1cccn2ncnc12 ZINC000097944635 342162050 /nfs/dbraw/zinc/16/20/50/342162050.db2.gz BADAYGYPJWQNMY-UHFFFAOYSA-N -1 1 288.332 1.671 50 0 CDAAMM O=S(=O)(C[C@H]1CCCO1)[N-]c1cc(F)cc(F)c1O ZINC000585119193 362037462 /nfs/dbraw/zinc/03/74/62/362037462.db2.gz WKLSCHBCZMYQEZ-MRVPVSSYSA-N -1 1 293.291 1.591 50 0 CDAAMM COc1ccccc1[C@@H]1C[N@@H+](CCC(=O)[O-])C[C@H]1C(=O)[O-] ZINC000091594792 180201492 /nfs/dbraw/zinc/20/14/92/180201492.db2.gz KUQCLFHWEQDBTG-NWDGAFQWSA-N -1 1 293.319 1.270 50 0 CDAAMM O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O ZINC000000007670 355879744 /nfs/dbraw/zinc/87/97/44/355879744.db2.gz OUQVKRKGTAUJQA-UHFFFAOYSA-N -1 1 280.667 1.408 50 0 investigational CDAAMM COc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000000255536 355899001 /nfs/dbraw/zinc/89/90/01/355899001.db2.gz YXRDIJMPRVTEQX-UHFFFAOYSA-N -1 1 264.306 1.891 50 0 CDAAMM NC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000002536795 355973520 /nfs/dbraw/zinc/97/35/20/355973520.db2.gz ZKWSMSDQCHYGBL-WEVVVXLNSA-N -1 1 294.357 1.880 50 0 CDAAMM O=C(C=C1SC(=O)[N-]C1=O)Nc1nccs1 ZINC000002594837 355977084 /nfs/dbraw/zinc/97/70/84/355977084.db2.gz UGKZKKXPJXYVON-ARJAWSKDSA-N -1 1 255.280 1.789 50 0 CDAAMM C[C@@H](C(=O)[O-])n1c(=O)c2ccccc2[nH]c1=S ZINC000004218190 356022811 /nfs/dbraw/zinc/02/28/11/356022811.db2.gz ULXFFSMPYTVYQY-LURJTMIESA-N -1 1 250.279 1.331 50 0 CDAAMM Cc1cccc(NC(=O)C=C2SC(=O)[N-]C2=O)c1 ZINC000015856180 356426138 /nfs/dbraw/zinc/42/61/38/356426138.db2.gz SNFCPJMLBQKGHI-TWGQIWQCSA-N -1 1 262.290 1.800 50 0 CDAAMM CC[C@H](CO)N(Cc1ccco1)C(=O)c1ncccc1[O-] ZINC000055387150 357332935 /nfs/dbraw/zinc/33/29/35/357332935.db2.gz YMAOYQFCLLOYAT-LLVKDONJSA-N -1 1 290.319 1.794 50 0 CDAAMM O=C1C[C@@H](c2ccc(F)cc2)c2c(=O)nc3[n-]cnn3c2N1 ZINC000004625188 357356836 /nfs/dbraw/zinc/35/68/36/357356836.db2.gz AIYSEURKPMQFRN-VIFPVBQESA-N -1 1 299.265 1.443 50 0 CDAAMM CS(=O)(=O)[N-]c1ccc(-c2ccc3c(c2)OCO3)cn1 ZINC000067805484 357628944 /nfs/dbraw/zinc/62/89/44/357628944.db2.gz YCBVGPHAHPQNCO-UHFFFAOYSA-N -1 1 292.316 1.271 50 0 CDAAMM Cc1cccc(C(=O)NC[C@@H](C)c2nn[n-]n2)c1F ZINC000097102556 357972134 /nfs/dbraw/zinc/97/21/34/357972134.db2.gz DABTWXVFOLSBQL-MRVPVSSYSA-N -1 1 263.276 1.181 50 0 CDAAMM Cc1ccc2nc(C)c(C)c(C(=O)NCc3nn[n-]n3)c2c1 ZINC000095382899 358690627 /nfs/dbraw/zinc/69/06/27/358690627.db2.gz RKDNQAAOJLLTND-UHFFFAOYSA-N -1 1 296.334 1.603 50 0 CDAAMM CC[C@H](C)[C@H](Nc1nc(Cl)nc2[nH]cnc21)C(=O)[O-] ZINC000095478888 358695371 /nfs/dbraw/zinc/69/53/71/358695371.db2.gz HLYUIQOHIFBJOD-WDSKDSINSA-N -1 1 283.719 1.918 50 0 CDAAMM Cc1ccsc1CN1CCOC[C@@H]1CC(=O)[O-] ZINC000097674202 358792795 /nfs/dbraw/zinc/79/27/95/358792795.db2.gz VWFQTLUJISHEGO-JTQLQIEISA-N -1 1 255.339 1.732 50 0 CDAAMM Cc1noc(C)c1CN1Cc2[nH]cnc2C[C@H]1C(=O)[O-] ZINC000097785573 358798574 /nfs/dbraw/zinc/79/85/74/358798574.db2.gz AUHJPUYIGHNCSP-LBPRGKRZSA-N -1 1 276.296 1.026 50 0 CDAAMM COc1cccc(-c2ccc(C(=O)NCc3nn[n-]n3)o2)c1 ZINC000216291832 358935026 /nfs/dbraw/zinc/93/50/26/358935026.db2.gz HDIXPWHMUSQSMO-UHFFFAOYSA-N -1 1 299.290 1.398 50 0 CDAAMM O=c1c(Cc2ccccc2)c([O-])nc2ccccn12 ZINC000000163494 373636745 /nfs/dbraw/zinc/63/67/45/373636745.db2.gz AMNSPUGKYJSVEW-UHFFFAOYSA-N -1 1 252.273 1.991 50 0 CDAAMM Cn1c(CCNC(=O)C=Cc2ccco2)n[n-]c1=S ZINC000096294962 393173247 /nfs/dbraw/zinc/17/32/47/393173247.db2.gz ASPWHTCJPNTDQC-PLNGDYQASA-N -1 1 278.337 1.443 50 0 CDAAMM O=C1[N-]C(=S)NC1=Cc1cc(O)ccc1Br ZINC000103787411 397913558 /nfs/dbraw/zinc/91/35/58/397913558.db2.gz STEIGBKZKRWZFN-YWEYNIOJSA-N -1 1 299.149 1.500 50 0 CDAAMM COC(=O)[C@@]([O-])(NC(=O)c1ccccc1C)C(F)(F)F ZINC000002322972 169785568 /nfs/dbraw/zinc/78/55/68/169785568.db2.gz QHKDCRMPDTYQDP-NSHDSACASA-N -1 1 291.225 1.149 50 0 CDAAMM Cc1nn(C)c(C)c1S(=O)(=O)[N-]c1ccccc1F ZINC000007708292 170298372 /nfs/dbraw/zinc/29/83/72/170298372.db2.gz LUMBWPOOHAWUCK-UHFFFAOYSA-N -1 1 283.328 1.977 50 0 CDAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(C)[n-][nH]c1=O ZINC000009059884 170362494 /nfs/dbraw/zinc/36/24/94/170362494.db2.gz ZTGPMNANSKLDEQ-LLVKDONJSA-N -1 1 290.275 1.701 50 0 CDAAMM CCCCC(=O)Nc1nn2c([n-]1)nc(C)c(Cl)c2=O ZINC000009202693 170366537 /nfs/dbraw/zinc/36/65/37/170366537.db2.gz FHWUPOCCKXHAAG-UHFFFAOYSA-N -1 1 283.719 1.920 50 0 CDAAMM CCOC(=O)c1cnc(-c2cccs2)[n-]c1=O ZINC000013469797 170552813 /nfs/dbraw/zinc/55/28/13/170552813.db2.gz UBNYZBKFNMZPBE-UHFFFAOYSA-N -1 1 250.279 1.675 50 0 CDAAMM Cc1ccc(C(=O)N2CCN([C@@H](C)C(=O)[O-])CC2)cc1 ZINC000020180661 171044869 /nfs/dbraw/zinc/04/48/69/171044869.db2.gz CHIFSLVXEHFUHM-LBPRGKRZSA-N -1 1 276.336 1.226 50 0 CDAAMM Cc1cc(=O)[n-]c(-n2nc(-c3cccs3)cc2N)n1 ZINC000026421848 280306048 /nfs/dbraw/zinc/30/60/48/280306048.db2.gz JCEFPTUTBIWPQN-UHFFFAOYSA-N -1 1 273.321 1.575 50 0 CDAAMM O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1n[n-]c(-c2ccco2)n1 ZINC000016286576 280316355 /nfs/dbraw/zinc/31/63/55/280316355.db2.gz GCMXTUISBQDALT-RKDXNWHRSA-N -1 1 284.275 1.520 50 0 CDAAMM Cc1cccc2cc(C=C3NC(=S)[N-]C3=O)c(=O)[nH]c12 ZINC000006070055 281312466 /nfs/dbraw/zinc/31/24/66/281312466.db2.gz WFGKIAYTIYCHET-UXBLZVDNSA-N -1 1 285.328 1.593 50 0 CDAAMM Cc1nc2[n-]c(NC(=O)c3cccnc3)nn2c(=O)c1C ZINC000020463228 293556820 /nfs/dbraw/zinc/55/68/20/293556820.db2.gz GDPXIEKIWUJJHD-UHFFFAOYSA-N -1 1 284.279 1.094 50 0 CDAAMM Cc1ccccc1[C@H]1CC(=O)Nc2nc(N)[n-]c(=O)c21 ZINC000004944773 302215077 /nfs/dbraw/zinc/21/50/77/302215077.db2.gz KIJBCIDRLJLLNR-SECBINFHSA-N -1 1 270.292 1.135 50 0 CDAAMM C[C@@H](O)c1nc2ccc(NC(=O)CCCC(=O)[O-])cc2[nH]1 ZINC000952983132 694715933 /nfs/dbraw/zinc/71/59/33/694715933.db2.gz ZWRKFGIBKZFIQP-MRVPVSSYSA-N -1 1 291.307 1.810 50 0 CDAAMM CN(Cc1c[nH]nc1C(=O)[O-])C[C@@H](O)c1ccccc1 ZINC001704353808 1177699416 /nfs/dbraw/zinc/69/94/16/1177699416.db2.gz MMKWILWICRFGQM-GFCCVEGCSA-N -1 1 275.308 1.273 50 0 CDAAMM [O-]/N=c1/cnn(Cc2cc(Cl)ccc2Cl)cn1 ZINC000000405938 341979106 /nfs/dbraw/zinc/97/91/06/341979106.db2.gz NWTGMGDZMQUTPB-GDNBJRDFSA-N -1 1 271.107 1.923 50 0 CDAAMM C[S@](=O)CCCNC(=O)c1c([O-])cccc1F ZINC000124996803 187165132 /nfs/dbraw/zinc/16/51/32/187165132.db2.gz VTTVYPOUNZNUSB-QGZVFWFLSA-N -1 1 259.302 1.030 50 0 CDAAMM CC[C@H](C)NC(=O)Cc1c([O-])[nH]c2ccccc2c1=O ZINC000166108199 342090788 /nfs/dbraw/zinc/09/07/88/342090788.db2.gz VYDCLAUTCQTNEW-VIFPVBQESA-N -1 1 274.320 1.691 50 0 CDAAMM COCC[C@@H]1CCCN(C(=O)c2cncc([O-])c2)C1 ZINC000584891807 349350910 /nfs/dbraw/zinc/35/09/10/349350910.db2.gz ZZLKXYJUJLQNAJ-NSHDSACASA-N -1 1 264.325 1.676 50 0 CDAAMM CCC[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000105615703 186066260 /nfs/dbraw/zinc/06/62/60/186066260.db2.gz NAEGKCVWJUUEOB-UHFFFAOYSA-N -1 1 253.245 1.792 50 0 CDAAMM CNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000000582135 355917930 /nfs/dbraw/zinc/91/79/30/355917930.db2.gz AKFLOJHHPOOPIN-UHFFFAOYSA-N -1 1 290.344 1.847 50 0 CDAAMM COC(=O)Cc1c(C)c2c([O-])cc(C)cc2oc1=O ZINC000004272453 356024859 /nfs/dbraw/zinc/02/48/59/356024859.db2.gz LTALDERGPAZTDC-UHFFFAOYSA-N -1 1 262.261 1.831 50 0 biogenic CDAAMM COC(=O)n1cc(C(=O)c2cc(C)ccc2[O-])cn1 ZINC000014199924 356378737 /nfs/dbraw/zinc/37/87/37/356378737.db2.gz GGIIMTURBOAVSU-UHFFFAOYSA-N -1 1 260.249 1.743 50 0 CDAAMM CCCOc1ccc(/C=C2/NC(=S)[N-]C2=O)cc1OC ZINC000016675819 356444622 /nfs/dbraw/zinc/44/46/22/356444622.db2.gz PNPHJFZXKIKGNO-JXMROGBWSA-N -1 1 292.360 1.829 50 0 CDAAMM O=C(NC[C@@H]1CCCO1)c1cnc(-c2ccccc2)[n-]c1=O ZINC000019937197 356517145 /nfs/dbraw/zinc/51/71/45/356517145.db2.gz GODDOSNPNVZNTI-LBPRGKRZSA-N -1 1 299.330 1.346 50 0 CDAAMM CCCc1cc(=O)[n-]c(S[C@@H]2CCCCNC2=O)n1 ZINC000028936319 356729002 /nfs/dbraw/zinc/72/90/02/356729002.db2.gz VAAXILOUNSUUAA-SNVBAGLBSA-N -1 1 281.381 1.483 50 0 CDAAMM Cc1nc2[n-]cnn2c(=O)c1NC(=O)NCc1ccccc1 ZINC000033266161 357870448 /nfs/dbraw/zinc/87/04/48/357870448.db2.gz QRWWZCUYOUHCIZ-UHFFFAOYSA-N -1 1 298.306 1.460 50 0 CDAAMM Cc1nnc([C@@H](C)Sc2nc3c(c(=O)[n-]2)CCC3)o1 ZINC000097037565 358102740 /nfs/dbraw/zinc/10/27/40/358102740.db2.gz YGIHBRROCDUNGW-ZCFIWIBFSA-N -1 1 278.337 1.803 50 0 CDAAMM Cn1cnc(S(=O)(=O)[N-]C2CCCC2)c1Cl ZINC000088616755 358377218 /nfs/dbraw/zinc/37/72/18/358377218.db2.gz UIUDVIIFHJCQHX-UHFFFAOYSA-N -1 1 263.750 1.294 50 0 CDAAMM CCOc1cc(/C=C2\NC(=S)[N-]C2=O)ccc1O ZINC000100223215 358822502 /nfs/dbraw/zinc/82/25/02/358822502.db2.gz NCGDHAYFUHTVJF-YVMONPNESA-N -1 1 264.306 1.136 50 0 CDAAMM CCc1nn(C)c(Cl)c1CN1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1 ZINC000217106819 358980033 /nfs/dbraw/zinc/98/00/33/358980033.db2.gz AIBYLCOEXUFNCF-VROVMSAKSA-N -1 1 283.759 1.398 50 0 CDAAMM CC(C)Cc1cc(C(=O)N2CCC[C@H]2C(=O)[O-])n[nH]1 ZINC000299746209 200855184 /nfs/dbraw/zinc/85/51/84/200855184.db2.gz VUISSGCJWLSFEF-NSHDSACASA-N -1 1 265.313 1.297 50 0 CDAAMM COC(=O)[C@@H]1C(=O)C(=C(C)[O-])C(=O)C[C@H]1c1ccccc1 ZINC000100741954 291302300 /nfs/dbraw/zinc/30/23/00/291302300.db2.gz WOEWRLOEFTXBAJ-YUTCNCBUSA-N -1 1 288.299 1.307 50 0 biogenic CDAAMM COC(=O)[C@@H]1C(=O)C(C(C)=O)=C([O-])C[C@H]1c1ccccc1 ZINC000100741954 291302301 /nfs/dbraw/zinc/30/23/01/291302301.db2.gz WOEWRLOEFTXBAJ-YUTCNCBUSA-N -1 1 288.299 1.307 50 0 biogenic CDAAMM CCC[C@H](NC(=O)c1ccc(Cl)o1)c1nn[n-]n1 ZINC000089949677 366980424 /nfs/dbraw/zinc/98/04/24/366980424.db2.gz IEDSKCNAPMYIQW-LURJTMIESA-N -1 1 269.692 1.717 50 0 CDAAMM O=C([O-])CCCCNC(=O)c1[nH]nc2c1CCCC2 ZINC000095425308 374925074 /nfs/dbraw/zinc/92/50/74/374925074.db2.gz PIZABWIQQWXWAO-UHFFFAOYSA-N -1 1 265.313 1.273 50 0 CDAAMM CCc1cnc(N2CCN(CCC(=O)[O-])CC2)s1 ZINC000299738681 375199277 /nfs/dbraw/zinc/19/92/77/375199277.db2.gz FFHLPXPHYNCPPG-UHFFFAOYSA-N -1 1 269.370 1.302 50 0 CDAAMM O=C1[N-]C(=O)C(=Cc2cnn(-c3ccccc3)n2)S1 ZINC000096831478 284857133 /nfs/dbraw/zinc/85/71/33/284857133.db2.gz DHPCXXPPAJOXRS-POHAHGRESA-N -1 1 272.289 1.591 50 0 CDAAMM C[C@H](C(=O)[O-])N(C(=O)c1ccc2[nH]nnc2c1)C1CC1 ZINC000262645522 149088312 /nfs/dbraw/zinc/08/83/12/149088312.db2.gz QVYHTHOLCMXWIU-SSDOTTSWSA-N -1 1 274.280 1.036 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)N(C)C2CCCCC2)n1 ZINC000004864687 170032989 /nfs/dbraw/zinc/03/29/89/170032989.db2.gz FQKRZJYYFPKKKB-UHFFFAOYSA-N -1 1 295.408 1.962 50 0 CDAAMM COc1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 ZINC000005014179 170055535 /nfs/dbraw/zinc/05/55/35/170055535.db2.gz PFPSNQLRSLWTFM-VXGBXAGGSA-N -1 1 273.292 1.107 50 0 biogenic CDAAMM COc1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005014179 170055536 /nfs/dbraw/zinc/05/55/36/170055536.db2.gz PFPSNQLRSLWTFM-VXGBXAGGSA-N -1 1 273.292 1.107 50 0 biogenic CDAAMM O=C1c2ccccc2C(=O)N1c1n[n-]c(-c2ccco2)n1 ZINC000005999889 170166395 /nfs/dbraw/zinc/16/63/95/170166395.db2.gz PUHJHFNOZPQXNY-UHFFFAOYSA-N -1 1 280.243 1.865 50 0 CDAAMM Cc1ccnc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000006706846 170230856 /nfs/dbraw/zinc/23/08/56/170230856.db2.gz AMKWYZPDZPVWCW-UHFFFAOYSA-N -1 1 292.316 1.889 50 0 CDAAMM COc1cccc(NCc2nc(CC(=O)[O-])n[nH]2)c1 ZINC000040175871 174201642 /nfs/dbraw/zinc/20/16/42/174201642.db2.gz DQCIFWXOHFSAIG-UHFFFAOYSA-N -1 1 262.269 1.053 50 0 CDAAMM COc1cccc(NCc2nnc(CC(=O)[O-])[nH]2)c1 ZINC000040175871 174201645 /nfs/dbraw/zinc/20/16/45/174201645.db2.gz DQCIFWXOHFSAIG-UHFFFAOYSA-N -1 1 262.269 1.053 50 0 CDAAMM C[C@H](C(=O)N(C)C)N(C)Cc1ccccc1C(=O)[O-] ZINC000067921223 289241433 /nfs/dbraw/zinc/24/14/33/289241433.db2.gz BXUUNFQTLQQOGV-SNVBAGLBSA-N -1 1 264.325 1.293 50 0 CDAAMM Cc1cccc(OCCSc2nc(N)cc(=O)[n-]2)c1 ZINC000016527182 725176837 /nfs/dbraw/zinc/17/68/37/725176837.db2.gz XDNRHFQHJLCIKF-UHFFFAOYSA-N -1 1 277.349 1.832 50 0 CDAAMM CC[C@@](O)(CCCO)CNC(=O)c1ccc(F)c([O-])c1 ZINC000584902429 341986779 /nfs/dbraw/zinc/98/67/79/341986779.db2.gz CQGFRNGJKLGQGB-CQSZACIVSA-N -1 1 285.315 1.175 50 0 CDAAMM O=C(CCc1ccccc1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000095168510 342538648 /nfs/dbraw/zinc/53/86/48/342538648.db2.gz BUKDSAPLIVWKRJ-CYBMUJFWSA-N -1 1 285.351 1.539 50 0 CDAAMM Cc1cccc(C(=O)N2CCC[C@@H](c3nn[n-]n3)C2)c1 ZINC000095325153 342431699 /nfs/dbraw/zinc/43/16/99/342431699.db2.gz WZCPBFPWENCTJJ-GFCCVEGCSA-N -1 1 271.324 1.528 50 0 CDAAMM Cc1cc(C(=O)N2CCc3c(cccc3C(=O)[O-])C2)n[nH]1 ZINC000123904160 351298799 /nfs/dbraw/zinc/29/87/99/351298799.db2.gz QSMMEIQPWRHZOC-UHFFFAOYSA-N -1 1 285.303 1.615 50 0 CDAAMM CCC[C@@H](NCC(=O)Nc1nc(C)cs1)C(=O)[O-] ZINC000036838821 363270528 /nfs/dbraw/zinc/27/05/28/363270528.db2.gz LIXZYDIOQOMEOS-MRVPVSSYSA-N -1 1 271.342 1.233 50 0 CDAAMM COCc1cc(=O)[n-]c(Nc2nc3ccccc3o2)n1 ZINC000018030005 356465638 /nfs/dbraw/zinc/46/56/38/356465638.db2.gz LMCQRYZQZNPWBX-UHFFFAOYSA-N -1 1 272.264 1.801 50 0 biogenic CDAAMM Cc1cccc(CCN2Cc3nc[nH]c3C[C@H]2C(=O)[O-])n1 ZINC000097742859 358795826 /nfs/dbraw/zinc/79/58/26/358795826.db2.gz FOOKWEWQQLTEOU-AWEZNQCLSA-N -1 1 286.335 1.167 50 0 CDAAMM Cc1cccc(CCN2Cc3[nH]cnc3C[C@H]2C(=O)[O-])n1 ZINC000097742859 358795829 /nfs/dbraw/zinc/79/58/29/358795829.db2.gz FOOKWEWQQLTEOU-AWEZNQCLSA-N -1 1 286.335 1.167 50 0 CDAAMM Nc1ncccc1CN1Cc2ccccc2C[C@@H]1C(=O)[O-] ZINC000215242732 358880236 /nfs/dbraw/zinc/88/02/36/358880236.db2.gz FHMLWBRVWIAZJV-CQSZACIVSA-N -1 1 283.331 1.675 50 0 CDAAMM C[C@@H]1CCC[C@H](NC(=O)CN2CC[C@@H](C(=O)[O-])C2)[C@H]1C ZINC000245405482 367273893 /nfs/dbraw/zinc/27/38/93/367273893.db2.gz TVDWYVIDZRIUAO-XQHKEYJVSA-N -1 1 282.384 1.334 50 0 CDAAMM COC(=O)c1ccc([O-])c(I)c1 ZINC000002548331 284565496 /nfs/dbraw/zinc/56/54/96/284565496.db2.gz PXNOLLHARLSLHY-UHFFFAOYSA-N -1 1 278.045 1.783 50 0 CDAAMM Cc1ncc(C(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])[nH]1 ZINC000263419788 190068072 /nfs/dbraw/zinc/06/80/72/190068072.db2.gz KVYZGZXJFLUXIY-WCQGTBRESA-N -1 1 277.324 1.576 50 0 CDAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccc(F)cc2)N1 ZINC000005819019 390164912 /nfs/dbraw/zinc/16/49/12/390164912.db2.gz VUXDARVRKCNAKL-QWRGUYRKSA-N -1 1 261.256 1.237 50 0 CDAAMM COc1ccnc([N-]S(=O)(=O)Cc2cccc(C)c2)c1 ZINC000097140330 390800200 /nfs/dbraw/zinc/80/02/00/390800200.db2.gz 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VPWNQTHUCYMVMZ-UHFFFAOYSA-N -1 1 250.275 1.931 50 0 in-vitro CDAAMM Cc1cnn([C@H](C)CNC(=O)c2ccc([O-])cn2)c1 ZINC000534588990 328317116 /nfs/dbraw/zinc/31/71/16/328317116.db2.gz QQHHALSBQZCXIX-SNVBAGLBSA-N -1 1 260.297 1.283 50 0 CDAAMM CC(Nc1cccc(C)c1)=C1C(=O)[N-]C(=S)NC1=O ZINC000007977278 344883592 /nfs/dbraw/zinc/88/35/92/344883592.db2.gz MJPKKWBQEKLOPD-UHFFFAOYSA-N -1 1 275.333 1.212 50 0 CDAAMM O=c1[n-]c(CN[C@H]2CCN(c3ccc(F)cc3)C2)n[nH]1 ZINC000584886203 349343724 /nfs/dbraw/zinc/34/37/24/349343724.db2.gz BOBLFHSFQRLVLV-JTQLQIEISA-N -1 1 277.303 1.018 50 0 CDAAMM O=c1[n-]c(CN[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1 ZINC000584886204 349344159 /nfs/dbraw/zinc/34/41/59/349344159.db2.gz BOBLFHSFQRLVLV-SNVBAGLBSA-N -1 1 277.303 1.018 50 0 CDAAMM CCn1ncnc1CN1CCC[C@@](CC2CC2)(C(=O)[O-])C1 ZINC000091586564 180200794 /nfs/dbraw/zinc/20/07/94/180200794.db2.gz BRTYGYIUKZLZDA-HNNXBMFYSA-N -1 1 292.383 1.765 50 0 CDAAMM CCC[C@H](NCC(=O)Nc1nc(C)cs1)C(=O)[O-] ZINC000036838820 363270033 /nfs/dbraw/zinc/27/00/33/363270033.db2.gz LIXZYDIOQOMEOS-QMMMGPOBSA-N -1 1 271.342 1.233 50 0 CDAAMM CCOC(=O)NC(=S)[N-]c1ccsc1C(=O)OC ZINC000000080469 355884338 /nfs/dbraw/zinc/88/43/38/355884338.db2.gz BJPYVNVYDKYYAV-UHFFFAOYSA-N -1 1 288.350 1.978 50 0 CDAAMM O=C([O-])c1ccc(N[C@H]2SC(=O)NC2=O)cc1 ZINC000002455809 355970139 /nfs/dbraw/zinc/97/01/39/355970139.db2.gz PKJVHKWXTFPAGI-QMMMGPOBSA-N -1 1 252.251 1.106 50 0 CDAAMM CCc1ccc([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)cc1 ZINC000004944799 356046276 /nfs/dbraw/zinc/04/62/76/356046276.db2.gz MAHKYTGDBCSHGD-SNVBAGLBSA-N -1 1 284.319 1.389 50 0 CDAAMM Cc1ccc(C(N)=O)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000010314521 356256015 /nfs/dbraw/zinc/25/60/15/356256015.db2.gz FRLRNANLHBTFME-UHFFFAOYSA-N -1 1 290.344 1.895 50 0 CDAAMM Nc1cc(=O)[n-]c(SCC(=O)c2ccccc2)n1 ZINC000013424394 356670124 /nfs/dbraw/zinc/67/01/24/356670124.db2.gz LRJYNLYKXXGVGP-UHFFFAOYSA-N -1 1 261.306 1.327 50 0 CDAAMM CC[C@H](NC(=O)c1ncccc1[O-])c1noc(C)n1 ZINC000097102416 357972288 /nfs/dbraw/zinc/97/22/88/357972288.db2.gz LLIUVAPFPOISAO-QMMMGPOBSA-N -1 1 262.269 1.360 50 0 CDAAMM CNC(=O)CN1CCC[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095375738 358688728 /nfs/dbraw/zinc/68/87/28/358688728.db2.gz HRTJVPUFMWQIGL-ZDUSSCGKSA-N -1 1 276.336 1.310 50 0 CDAAMM C[C@H](CN(C)C(=O)CCc1ccccc1)c1nn[n-]n1 ZINC000095243101 358805450 /nfs/dbraw/zinc/80/54/50/358805450.db2.gz TWBHUAGUDQBQOQ-LLVKDONJSA-N -1 1 273.340 1.394 50 0 CDAAMM CN1C(=O)/C(=C\c2cccn2C(C)(C)C)C(=O)[N-]C1=S ZINC000000199189 359291633 /nfs/dbraw/zinc/29/16/33/359291633.db2.gz CMSOBFGODZYESE-NTMALXAHSA-N -1 1 291.376 1.500 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)N(C)c2ccccc2)n1 ZINC000018063919 373875417 /nfs/dbraw/zinc/87/54/17/373875417.db2.gz GUDAEFMGDWALQO-UHFFFAOYSA-N -1 1 289.360 1.833 50 0 CDAAMM CCCC([O-])=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319358 374157092 /nfs/dbraw/zinc/15/70/92/374157092.db2.gz RIYBRKZTWIDBPE-QWRGUYRKSA-N -1 1 268.309 1.329 50 0 biogenic CDAAMM CCCC(=O)C1=C([O-])CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319358 374157099 /nfs/dbraw/zinc/15/70/99/374157099.db2.gz RIYBRKZTWIDBPE-QWRGUYRKSA-N -1 1 268.309 1.329 50 0 biogenic CDAAMM C[C@@H](CN(C)C(=O)c1ccc(Cl)s1)c1nn[n-]n1 ZINC000095243394 374875498 /nfs/dbraw/zinc/87/54/98/374875498.db2.gz CYWRXPHMNYXFRR-LURJTMIESA-N -1 1 285.760 1.790 50 0 CDAAMM Cn1[n-]cc2c(=NC(=O)[C@@H]3COc4ccccc43)ccnc1-2 ZINC000606441185 375822599 /nfs/dbraw/zinc/82/25/99/375822599.db2.gz XXAGZDKBFWSGAA-GFCCVEGCSA-N -1 1 294.314 1.457 50 0 CDAAMM O=C([O-])c1ccc2n[nH]c(I)c2c1 ZINC000014983417 304254506 /nfs/dbraw/zinc/25/45/06/304254506.db2.gz DYZNTIADYAHDQK-UHFFFAOYSA-N -1 1 288.044 1.866 50 0 CDAAMM Cn1c(CC(=O)Nc2ccc(F)cc2)n[n-]c1=S ZINC000004739104 170008037 /nfs/dbraw/zinc/00/80/37/170008037.db2.gz KGEYJPWSQSHLST-UHFFFAOYSA-N -1 1 266.301 1.798 50 0 CDAAMM CN(C(=O)CSc1nc(N)cc(=O)[n-]1)C1CCCCC1 ZINC000004864950 170033003 /nfs/dbraw/zinc/03/30/03/170033003.db2.gz WVGUGXPADFGOCA-UHFFFAOYSA-N -1 1 296.396 1.235 50 0 CDAAMM CCc1cc(=O)[n-]c(SCC(=O)NC(C)(C)C)n1 ZINC000005154998 170071250 /nfs/dbraw/zinc/07/12/50/170071250.db2.gz GNXCWYGRXOHWJJ-UHFFFAOYSA-N -1 1 269.370 1.339 50 0 CDAAMM CCN(CC)C(=O)CSc1nc(OC)cc(=O)[n-]1 ZINC000008685777 170345584 /nfs/dbraw/zinc/34/55/84/170345584.db2.gz CDNFXPLAHPPCMD-UHFFFAOYSA-N -1 1 271.342 1.151 50 0 CDAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(C)[n-][nH]c1=O ZINC000009059883 170362480 /nfs/dbraw/zinc/36/24/80/170362480.db2.gz ZTGPMNANSKLDEQ-NSHDSACASA-N -1 1 290.275 1.701 50 0 CDAAMM CCN(CC)C(=O)CSc1nc2[nH]cnc2c(=O)[n-]1 ZINC000010003370 170395051 /nfs/dbraw/zinc/39/50/51/170395051.db2.gz IPXMUGGCEPMOIY-UHFFFAOYSA-N -1 1 281.341 1.019 50 0 CDAAMM Cc1ccc2c(c1)C(=C1SC(=O)[N-]C1=O)C(=O)N2 ZINC000001262354 281050175 /nfs/dbraw/zinc/05/01/75/281050175.db2.gz MVXZQCLEXTXFMM-HJWRWDBZSA-N -1 1 260.274 1.641 50 0 CDAAMM Cn1c(C2CC2)n[n-]c1=NCc1cc2ccccc2[nH]c1=O ZINC000585091645 482826733 /nfs/dbraw/zinc/82/67/33/482826733.db2.gz FNPHRORUQBCBEG-UHFFFAOYSA-N -1 1 295.346 1.980 50 0 CDAAMM C[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)NC1CCCCC1 ZINC000008642557 534019350 /nfs/dbraw/zinc/01/93/50/534019350.db2.gz UVQKYDVLJONKEK-MRVPVSSYSA-N -1 1 296.396 1.694 50 0 CDAAMM CN1CCCC[C@H]1C(=O)NC1(C(=O)[O-])CCCCCC1 ZINC000901999620 618444991 /nfs/dbraw/zinc/44/49/91/618444991.db2.gz UIEJWNSPZFDTKU-LBPRGKRZSA-N -1 1 282.384 1.765 50 0 CDAAMM Cc1cc(C)nc(CNC(=O)c2ccc(F)c([O-])c2)n1 ZINC001772712048 1159445103 /nfs/dbraw/zinc/44/51/03/1159445103.db2.gz LIHHHFYBFBHEPH-UHFFFAOYSA-N -1 1 275.283 1.868 50 0 CDAAMM CCc1cc(N2CC(C(=O)[O-])C2)nc(N2CCCCC2)n1 ZINC001704315511 1177685714 /nfs/dbraw/zinc/68/57/14/1177685714.db2.gz IEXIPICXAZEFNF-UHFFFAOYSA-N -1 1 290.367 1.550 50 0 CDAAMM COc1ccc(-c2nnc(CCC(=O)[O-])[nH]2)cc1C ZINC000082570117 178105014 /nfs/dbraw/zinc/10/50/14/178105014.db2.gz ITKREMTXWQMICB-UHFFFAOYSA-N -1 1 261.281 1.806 50 0 CDAAMM C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000585134801 342215587 /nfs/dbraw/zinc/21/55/87/342215587.db2.gz KLRGRABDWPTRQQ-GXFFZTMASA-N -1 1 287.319 1.530 50 0 CDAAMM C[C@@H](NC(=O)c1c([O-])cccc1F)c1cnn(C)c1 ZINC000126050619 187213467 /nfs/dbraw/zinc/21/34/67/187213467.db2.gz WSMXBYNHGXYHDM-MRVPVSSYSA-N -1 1 263.272 1.756 50 0 CDAAMM CCO[N-]C(=O)[C@@H]1CC(=O)N(c2ccccc2CC)C1 ZINC000022874329 356235679 /nfs/dbraw/zinc/23/56/79/356235679.db2.gz ZLXDIPCJAOLYHS-GFCCVEGCSA-N -1 1 276.336 1.670 50 0 CDAAMM Cc1ccc(OCCSc2nc(N)cc(=O)[n-]2)cc1 ZINC000013930343 356365213 /nfs/dbraw/zinc/36/52/13/356365213.db2.gz QNTGYECJSOYBKA-UHFFFAOYSA-N -1 1 277.349 1.832 50 0 CDAAMM Cc1nc(SCc2ccccc2)[n-]c(=O)c1CCO ZINC000016972494 356449931 /nfs/dbraw/zinc/44/99/31/356449931.db2.gz DHSOEJRWMKVDHV-UHFFFAOYSA-N -1 1 276.361 1.905 50 0 CDAAMM O=C(C=C1C2CC3CC(C2)CC1C3)Nc1nnn[n-]1 ZINC000004737790 358149695 /nfs/dbraw/zinc/14/96/95/358149695.db2.gz BUHJRXUZGVVMJD-UHFFFAOYSA-N -1 1 259.313 1.521 50 0 CDAAMM O=C(C=C1C2CC3CC(C2)CC1C3)Nc1nn[n-]n1 ZINC000004737790 358149702 /nfs/dbraw/zinc/14/97/02/358149702.db2.gz BUHJRXUZGVVMJD-UHFFFAOYSA-N -1 1 259.313 1.521 50 0 CDAAMM CCc1cc(=O)[n-]c(S[C@H](C)c2cnccn2)n1 ZINC000195061690 358549882 /nfs/dbraw/zinc/54/98/82/358549882.db2.gz JWYIBPLFSJQWSX-MRVPVSSYSA-N -1 1 262.338 1.976 50 0 CDAAMM Cc1[nH+]cn(CCNC(=O)c2ccc(O)c(C)c2)c1C ZINC000216317147 358937292 /nfs/dbraw/zinc/93/72/92/358937292.db2.gz VDRLTFRXXXSPFB-UHFFFAOYSA-N -1 1 273.336 1.944 50 0 CDAAMM CCC[C@@H](NC(=O)c1ncccc1[O-])c1nccn1C ZINC000220358130 359167415 /nfs/dbraw/zinc/16/74/15/359167415.db2.gz AHPNNYADLSEJBJ-SNVBAGLBSA-N -1 1 274.324 1.792 50 0 CDAAMM Cc1ccc2n[nH]c(C(=O)N3CC[C@@H](C(=O)[O-])C3)c2c1 ZINC000299744045 375203020 /nfs/dbraw/zinc/20/30/20/375203020.db2.gz QJKUXAVUVVXWLG-SECBINFHSA-N -1 1 273.292 1.418 50 0 CDAAMM Nn1c(=O)c(C=Cc2cccs2)n[n-]c1=S ZINC000004277608 375953372 /nfs/dbraw/zinc/95/33/72/375953372.db2.gz WKYZPYZXSHGNKQ-ONEGZZNKSA-N -1 1 252.324 1.247 50 0 CDAAMM CCOC(=O)c1cc2cccc(OC)c2n([O-])c1=O ZINC000261507330 190040035 /nfs/dbraw/zinc/04/00/35/190040035.db2.gz 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1.989 50 0 CDAAMM O=C(Nc1ccccc1)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095168772 908875739 /nfs/dbraw/zinc/87/57/39/908875739.db2.gz WRWNVCKJUMACLR-JTQLQIEISA-N -1 1 272.312 1.611 50 0 CDAAMM Cc1n[n-]c(=S)n1NCc1ccc2c(c1)OCO2 ZINC000017744311 230371948 /nfs/dbraw/zinc/37/19/48/230371948.db2.gz MSGZTHSZHRDSOL-UHFFFAOYSA-N -1 1 264.310 1.722 50 0 CDAAMM Cc1ccnn1Cc1n[n-]c(=S)n1C[C@@H]1CCCO1 ZINC000002790070 355982476 /nfs/dbraw/zinc/98/24/76/355982476.db2.gz XMXDCGWZFFRMEY-JTQLQIEISA-N -1 1 279.369 1.673 50 0 CDAAMM Cc1cc(OCc2nn[n-]n2)c2c3c(c(=O)oc2c1)CCC3 ZINC000004283004 356025240 /nfs/dbraw/zinc/02/52/40/356025240.db2.gz GYGSCMSWARBFFZ-UHFFFAOYSA-N -1 1 298.302 1.682 50 0 CDAAMM CC[C@@H](C)NC(=O)CSc1nc2c(c(=O)[n-]1)CCC2 ZINC000011905463 356284257 /nfs/dbraw/zinc/28/42/57/356284257.db2.gz LGJBOXVQSVDOGO-MRVPVSSYSA-N -1 1 281.381 1.265 50 0 CDAAMM O=C(C=C1SC(=O)[N-]C1=O)Nc1ccc(O)cc1 ZINC000013659316 356352055 /nfs/dbraw/zinc/35/20/55/356352055.db2.gz VPDDWGVHKVQZID-YVMONPNESA-N -1 1 264.262 1.198 50 0 CDAAMM CCN1CCN(C(=O)c2cc(Cl)ccc2[O-])CC1 ZINC000019840394 356509726 /nfs/dbraw/zinc/50/97/26/356509726.db2.gz JDKLAHYCHMDMPJ-UHFFFAOYSA-N -1 1 268.744 1.823 50 0 CDAAMM Cn1cnc(S(=O)(=O)[N-]Cc2ccco2)c1Cl ZINC000027930939 356715935 /nfs/dbraw/zinc/71/59/35/356715935.db2.gz SUFIITAQXMVUEL-UHFFFAOYSA-N -1 1 275.717 1.145 50 0 CDAAMM CCn1c(CNC(=O)c2cccc(OC)c2)n[n-]c1=S ZINC000048512877 357189496 /nfs/dbraw/zinc/18/94/96/357189496.db2.gz RWKJYNGYORAXOE-UHFFFAOYSA-N -1 1 292.364 1.899 50 0 CDAAMM O=C(c1ccc(F)c([O-])c1)N1[C@@H]2CC[C@H]1CNC(=O)C2 ZINC000065384273 357534174 /nfs/dbraw/zinc/53/41/74/357534174.db2.gz NZROPTVRSLTEIF-ZJUUUORDSA-N -1 1 278.283 1.024 50 0 CDAAMM C[C@@H](CN(C)C(=O)CCc1ccsc1)c1nn[n-]n1 ZINC000195562605 358565457 /nfs/dbraw/zinc/56/54/57/358565457.db2.gz VVPFYTNXXLPLOO-VIFPVBQESA-N -1 1 279.369 1.456 50 0 CDAAMM CCOC(=O)C(=O)C1=C([O-])c2ccc(OC)cc2CC1 ZINC000100407647 358829507 /nfs/dbraw/zinc/82/95/07/358829507.db2.gz QIRCBDQRVKBZED-GFCCVEGCSA-N -1 1 276.288 1.573 50 0 CDAAMM CCOc1cccc(/C=C2\NC(=S)[N-]C2=O)c1O ZINC000015011778 373838112 /nfs/dbraw/zinc/83/81/12/373838112.db2.gz SXGTWDDOHKRUPD-VURMDHGXSA-N -1 1 264.306 1.136 50 0 CDAAMM C[C@H](NC(=O)Cc1sc(N)nc1[O-])c1ccccc1 ZINC000013151272 374657893 /nfs/dbraw/zinc/65/78/93/374657893.db2.gz PAQVLOMEBGZZRY-WPRPVWTQSA-N -1 1 277.349 1.211 50 0 CDAAMM C[C@H](CN(C)C(=O)c1cc2ccccc2o1)c1nn[n-]n1 ZINC000095243323 374874728 /nfs/dbraw/zinc/87/47/28/374874728.db2.gz GIWIQEBHQKMFLS-SECBINFHSA-N -1 1 285.307 1.822 50 0 CDAAMM CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)[O-] ZINC000004084568 375862726 /nfs/dbraw/zinc/86/27/26/375862726.db2.gz GYVUWWRUCKEIRV-KBPBESRZSA-N -1 1 290.363 1.316 50 0 biogenic CDAAMM Cn1c([O-])c(C(=O)Nc2cnccn2)c(=O)c2ccccc21 ZINC000004311463 375962328 /nfs/dbraw/zinc/96/23/28/375962328.db2.gz SDVVDUVMJIPPLU-UHFFFAOYSA-N -1 1 296.286 1.286 50 0 CDAAMM CO[N-]C(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 ZINC000025822363 377286628 /nfs/dbraw/zinc/28/66/28/377286628.db2.gz DDFWORQRZZTBEB-MRVPVSSYSA-N -1 1 298.726 1.379 50 0 CDAAMM O=C([O-])CCN1CCN(C(=O)C2CCCCC2)CC1 ZINC000035687027 391492370 /nfs/dbraw/zinc/49/23/70/391492370.db2.gz SFWZWBPTLPFFAW-UHFFFAOYSA-N -1 1 268.357 1.186 50 0 CDAAMM CCOC(=O)c1nn(-c2ccccc2)c([O-])cc1=O ZINC000005644648 170123726 /nfs/dbraw/zinc/12/37/26/170123726.db2.gz MVKWJPUFMPFSNN-UHFFFAOYSA-N -1 1 260.249 1.115 50 0 CDAAMM [NH3+]/C(=C\C(=O)[O-])C[P@@](=O)([O-])CCc1ccccc1 ZINC000020760766 171272124 /nfs/dbraw/zinc/27/21/24/171272124.db2.gz CFKIAYLGGGAWEA-FLIBITNWSA-N -1 1 269.237 1.427 50 0 biogenic CDAAMM CCc1ccc(C(=O)N2CCN(CC(=O)[O-])CC2)cc1 ZINC000035680270 172351255 /nfs/dbraw/zinc/35/12/55/172351255.db2.gz KCLGQDJBDLHRKJ-UHFFFAOYSA-N -1 1 276.336 1.091 50 0 CDAAMM O=C([O-])C1CCN(c2nc3[nH]cnc(=O)c3s2)CC1 ZINC000040351591 174244945 /nfs/dbraw/zinc/24/49/45/174244945.db2.gz GPHDIRQJUNTMKJ-UHFFFAOYSA-N -1 1 280.309 1.093 50 0 CDAAMM CC[C@H]1CCC[N@H+]1Cc1cnc(N(C)CC(=O)[O-])nc1 ZINC000534585897 328315356 /nfs/dbraw/zinc/31/53/56/328315356.db2.gz RCSXCZZVMOEOKA-LBPRGKRZSA-N -1 1 278.356 1.372 50 0 CDAAMM CCN1CCN(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)CC1 ZINC000888096999 617760631 /nfs/dbraw/zinc/76/06/31/617760631.db2.gz URISZMRIRLQGQW-VMPITWQZSA-N -1 1 288.347 1.562 50 0 CDAAMM CN(CC(=O)NC1CC1)C(=O)c1ccc2ccccc2c1[O-] ZINC000120682434 620287380 /nfs/dbraw/zinc/28/73/80/620287380.db2.gz HRTWSWVYBLMAMU-UHFFFAOYSA-N -1 1 298.342 1.896 50 0 CDAAMM Cc1ccc(-c2cc(C(=O)N3CC[C@@H]3C(=O)[O-])n[nH]2)cc1 ZINC000095508003 185000364 /nfs/dbraw/zinc/00/03/64/185000364.db2.gz GLLUYNIVEFUGJY-CYBMUJFWSA-N -1 1 285.303 1.684 50 0 CDAAMM CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ncccc1[O-] ZINC000097165505 185554097 /nfs/dbraw/zinc/55/40/97/185554097.db2.gz AFROEJYSXOKYSX-QARYCYADSA-N -1 1 296.392 1.597 50 0 CDAAMM CCCn1cnnc1[C@H](C)NC(=O)c1cncc([O-])c1 ZINC000584891178 349350528 /nfs/dbraw/zinc/35/05/28/349350528.db2.gz KENYZMNRVBOIAX-VIFPVBQESA-N -1 1 275.312 1.280 50 0 CDAAMM O=C(NCc1cccc(C(F)(F)F)c1)c1cnn[nH]1 ZINC000108285972 186211019 /nfs/dbraw/zinc/21/10/19/186211019.db2.gz SGPJQWZDIKQGQM-UHFFFAOYSA-N -1 1 270.214 1.754 50 0 CDAAMM CCC[C@@H](NCC(=O)N1c2ccccc2C[C@H]1C)C(=O)[O-] ZINC000036839795 363267288 /nfs/dbraw/zinc/26/72/88/363267288.db2.gz YCRILOHRDIAUDJ-DGCLKSJQSA-N -1 1 290.363 1.807 50 0 CDAAMM Cn1c(Cn2cc(C(F)(F)F)ccc2=O)n[n-]c1=S ZINC000000127015 355889906 /nfs/dbraw/zinc/88/99/06/355889906.db2.gz YWJNBNLQTGUUFI-UHFFFAOYSA-N -1 1 290.270 1.706 50 0 CDAAMM O=C([O-])C[C@H](NC(=O)C(F)(F)F)c1cccs1 ZINC000002585625 355977021 /nfs/dbraw/zinc/97/70/21/355977021.db2.gz LAPSEFLUNMVPQL-YFKPBYRVSA-N -1 1 267.228 1.942 50 0 CDAAMM CCOc1ccccc1-n1c(N)cc(=O)[n-]c1=S ZINC000012395140 356297381 /nfs/dbraw/zinc/29/73/81/356297381.db2.gz AWPNVNXDGQLGFJ-UHFFFAOYSA-N -1 1 263.322 1.876 50 0 CDAAMM CCN(CC)C(=O)CSc1nc(C)cc(=O)[n-]1 ZINC000017972128 356464850 /nfs/dbraw/zinc/46/48/50/356464850.db2.gz XYQIKGBQFFHBRH-UHFFFAOYSA-N -1 1 255.343 1.039 50 0 CDAAMM CC(=O)c1c([O-])n(-c2ccc(C)c(C)c2)c(=O)[nH]c1=O ZINC000100316098 357315891 /nfs/dbraw/zinc/31/58/91/357315891.db2.gz OPZBRVVNXBONCO-LLVKDONJSA-N -1 1 274.276 1.091 50 0 CDAAMM Cc1occc1C(=O)[N-]N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000102191765 358872353 /nfs/dbraw/zinc/87/23/53/358872353.db2.gz SFCLDDVWPHXUOG-PHIMTYICSA-N -1 1 276.292 1.408 50 0 CDAAMM C[C@@H](NC(=O)c1ccc(-c2ccco2)cc1)c1nc(=O)[n-][nH]1 ZINC000215934710 358910675 /nfs/dbraw/zinc/91/06/75/358910675.db2.gz LXTAFQLIRGEKRG-SECBINFHSA-N -1 1 298.302 1.849 50 0 CDAAMM O=C(NCCCc1nn[n-]n1)c1conc1-c1ccccc1 ZINC000426652967 360692911 /nfs/dbraw/zinc/69/29/11/360692911.db2.gz PHEPNLZJVWXAAR-UHFFFAOYSA-N -1 1 298.306 1.217 50 0 CDAAMM C[C@@H]1CN(C(=O)c2nc3ccccc3c(=O)[n-]2)CCCO1 ZINC000171144436 365214710 /nfs/dbraw/zinc/21/47/10/365214710.db2.gz MHSPGSPMKOYXJS-SNVBAGLBSA-N -1 1 287.319 1.174 50 0 CDAAMM NC(=O)c1ccc(I)c([O-])c1 ZINC000019046092 295180542 /nfs/dbraw/zinc/18/05/42/295180542.db2.gz QVZSTMFHDRKUNM-UHFFFAOYSA-N -1 1 263.034 1.096 50 0 CDAAMM O=C(NCc1cccnc1)c1nc2ccccc2c(=O)[n-]1 ZINC000005204688 170076266 /nfs/dbraw/zinc/07/62/66/170076266.db2.gz WXMMBXWEPRCMTC-UHFFFAOYSA-N -1 1 280.287 1.248 50 0 CDAAMM O=S(=O)([N-]Cc1cccnc1)c1cc(F)ccc1F ZINC000006714492 170231554 /nfs/dbraw/zinc/23/15/54/170231554.db2.gz FOJZQAIGGAIYQJ-UHFFFAOYSA-N -1 1 284.287 1.838 50 0 CDAAMM O=C([O-])CN1CCN(C(=O)CCC2CCCC2)CC1 ZINC000035680313 172351544 /nfs/dbraw/zinc/35/15/44/172351544.db2.gz LCCMLZAFCSDALD-UHFFFAOYSA-N -1 1 268.357 1.186 50 0 CDAAMM CC(C)C[C@H]1C(=O)NCCN1C(=O)c1ccc([O-])cc1F ZINC000189003314 279200400 /nfs/dbraw/zinc/20/04/00/279200400.db2.gz HJHFMPRUAPHJJR-ZDUSSCGKSA-N -1 1 294.326 1.518 50 0 CDAAMM O=C(Nc1nn[n-]n1)Nc1cccc(C(F)(F)F)c1 ZINC000006220760 280069558 /nfs/dbraw/zinc/06/95/58/280069558.db2.gz UUAYBKLDOYPUGN-UHFFFAOYSA-N -1 1 272.190 1.863 50 0 CDAAMM O=C([O-])CC[C@H]1CCC[N@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000534676101 328356313 /nfs/dbraw/zinc/35/63/13/328356313.db2.gz MLCZMKUXNQXZKZ-SECBINFHSA-N -1 1 282.296 1.450 50 0 CDAAMM O=C([O-])CC[C@H]1CCC[N@@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000534676101 328356315 /nfs/dbraw/zinc/35/63/15/328356315.db2.gz MLCZMKUXNQXZKZ-SECBINFHSA-N -1 1 282.296 1.450 50 0 CDAAMM C[C@H](CN(C)C(=O)CO[C@@H]1CCCC[C@H]1C)c1nn[n-]n1 ZINC000124571276 323209462 /nfs/dbraw/zinc/20/94/62/323209462.db2.gz PDXNKZGNSALKRM-IJLUTSLNSA-N -1 1 295.387 1.357 50 0 CDAAMM CCCCc1ncc(CN2CCOC[C@@H]2CC(=O)[O-])[nH]1 ZINC000072163239 568584549 /nfs/dbraw/zinc/58/45/49/568584549.db2.gz BZCFUOGVKAHSSA-LBPRGKRZSA-N -1 1 281.356 1.428 50 0 CDAAMM Cc1ccsc1C(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000095333560 342431579 /nfs/dbraw/zinc/43/15/79/342431579.db2.gz KVFDYILINYAXTC-VIFPVBQESA-N -1 1 277.353 1.589 50 0 CDAAMM O=C(CSc1nc[nH]n1)c1ccc([O-])cc1O ZINC000002476922 355971131 /nfs/dbraw/zinc/97/11/31/355971131.db2.gz WXCCBYWNBVARCD-UHFFFAOYSA-N -1 1 251.267 1.191 50 0 CDAAMM COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc1 ZINC000003984265 356013860 /nfs/dbraw/zinc/01/38/60/356013860.db2.gz PFPSNQLRSLWTFM-RYUDHWBXSA-N -1 1 273.292 1.107 50 0 biogenic CDAAMM COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000003984265 356013866 /nfs/dbraw/zinc/01/38/66/356013866.db2.gz PFPSNQLRSLWTFM-RYUDHWBXSA-N -1 1 273.292 1.107 50 0 biogenic CDAAMM CCn1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1=S ZINC000006648582 356079985 /nfs/dbraw/zinc/07/99/85/356079985.db2.gz JCGXPKNBKMBHKG-UHFFFAOYSA-N -1 1 250.279 1.403 50 0 CDAAMM C[C@H](CNC(=O)c1cn(C)c2ccccc12)c1nn[n-]n1 ZINC000097377526 356102811 /nfs/dbraw/zinc/10/28/11/356102811.db2.gz XFOWBYAIGPHZKM-SECBINFHSA-N -1 1 284.323 1.225 50 0 CDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(C)C ZINC000008642574 356142378 /nfs/dbraw/zinc/14/23/78/356142378.db2.gz CFDTWTFCMHTTNP-UHFFFAOYSA-N -1 1 265.357 1.916 50 0 CDAAMM Cc1ccc([O-])c(C(=O)c2cnc3ncnn3c2)c1 ZINC000014190375 356378865 /nfs/dbraw/zinc/37/88/65/356378865.db2.gz AWGUTHAZWZSRBN-UHFFFAOYSA-N -1 1 254.249 1.369 50 0 CDAAMM CN(CCc1ccncc1)C(=O)c1ncccc1[O-] ZINC000037760795 356527168 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ZINC000100478966 358831162 /nfs/dbraw/zinc/83/11/62/358831162.db2.gz OGIDNTHFSGQBIZ-XFFZJAGNSA-N -1 1 270.313 1.891 50 0 CDAAMM O=C([O-])CC[C@@H]1CCCCN1C(=O)c1[nH]ncc1Cl ZINC000426580912 360685756 /nfs/dbraw/zinc/68/57/56/360685756.db2.gz CXGAOZQIDNTNDZ-QMMMGPOBSA-N -1 1 285.731 1.923 50 0 CDAAMM O=C(NCCC[C@@H]1CCOC1)c1ncccc1[O-] ZINC000221227798 373994561 /nfs/dbraw/zinc/99/45/61/373994561.db2.gz LJPOPYORARBJRP-SNVBAGLBSA-N -1 1 250.298 1.334 50 0 CDAAMM Cc1[n-][nH]c(=O)c1Cc1n[nH]c(CCc2ccccc2)n1 ZINC000067726851 377235501 /nfs/dbraw/zinc/23/55/01/377235501.db2.gz WLAXHXXVXPPPMQ-UHFFFAOYSA-N -1 1 283.335 1.918 50 0 CDAAMM O=c1c2n[n-]c(=S)n2ccn1Cc1ccccc1 ZINC000101030650 397760326 /nfs/dbraw/zinc/76/03/26/397760326.db2.gz QIPHTMCLFHXOFH-UHFFFAOYSA-N -1 1 258.306 1.602 50 0 CDAAMM Cc1nc2[n-]c(NC(=O)CC(C)C)nn2c(=O)c1C ZINC000101809750 397819581 /nfs/dbraw/zinc/81/95/81/397819581.db2.gz RYFLXUULFIEKMT-UHFFFAOYSA-N -1 1 263.301 1.019 50 0 CDAAMM Cc1ccc([C@H]2CC(=O)Nc3nc(N)[n-]c(=O)c32)cc1 ZINC000004944777 292262065 /nfs/dbraw/zinc/26/20/65/292262065.db2.gz SZUZKGNISXBIOL-SECBINFHSA-N -1 1 270.292 1.135 50 0 CDAAMM CCOC(=O)Cc1cc(=O)[n-]c(Nc2ccccc2)n1 ZINC000009264666 170369349 /nfs/dbraw/zinc/36/93/49/170369349.db2.gz ODOOEVVVFKRDSL-UHFFFAOYSA-N -1 1 273.292 1.619 50 0 CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)o1 ZINC000031553536 171640215 /nfs/dbraw/zinc/64/02/15/171640215.db2.gz RRAVRNZMWCCPRR-UHFFFAOYSA-N -1 1 280.305 1.440 50 0 CDAAMM Cc1nnc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]cn3)C2)s1 ZINC000299787736 776209735 /nfs/dbraw/zinc/20/97/35/776209735.db2.gz XMTPUTAJCKCLHT-SNVBAGLBSA-N -1 1 291.380 1.722 50 0 CDAAMM Cc1ccc(CNCc2n[nH]c(=O)[n-]2)c2cccnc12 ZINC000952976127 777621800 /nfs/dbraw/zinc/62/18/00/777621800.db2.gz KYOHXRXXYKBWFJ-UHFFFAOYSA-N -1 1 269.308 1.657 50 0 CDAAMM Cn1ccc2cc(CNCc3n[nH]c(=O)[n-]3)ccc21 ZINC000952866997 910463226 /nfs/dbraw/zinc/46/32/26/910463226.db2.gz IHILVJSUGGLPQI-UHFFFAOYSA-N -1 1 257.297 1.292 50 0 CDAAMM CCCC[C@H](NC(=O)[C@@H](C)Cc1cnc[nH]1)C(=O)[O-] ZINC000585134807 342215594 /nfs/dbraw/zinc/21/55/94/342215594.db2.gz KMWZFTAYMYPFQE-ONGXEEELSA-N -1 1 267.329 1.348 50 0 CDAAMM C[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000585134803 342215640 /nfs/dbraw/zinc/21/56/40/342215640.db2.gz KLRGRABDWPTRQQ-ZWNOBZJWSA-N -1 1 287.319 1.530 50 0 CDAAMM O=S(=O)(Nc1cc(F)cc(F)c1[O-])N1CCCC1 ZINC000585118806 362037326 /nfs/dbraw/zinc/03/73/26/362037326.db2.gz CKSNOCQIAWQYJG-UHFFFAOYSA-N -1 1 278.280 1.423 50 0 CDAAMM CCCN1C(=O)C(=CNc2nccs2)C(=O)[N-]C1=S ZINC000006907453 344814868 /nfs/dbraw/zinc/81/48/68/344814868.db2.gz FWTDDNRVHQSFBV-SREVYHEPSA-N -1 1 296.377 1.092 50 0 CDAAMM O=C([O-])[C@@]1(CC2CC2)CCCN(Cc2ncccn2)C1 ZINC000092046098 180310960 /nfs/dbraw/zinc/31/09/60/180310960.db2.gz VMGCHOVDPRLQEX-OAHLLOKOSA-N -1 1 275.352 1.944 50 0 CDAAMM [S-]c1nnc2n1-c1sc3c(c1-c1ncnn1-2)CCC3 ZINC000006557839 356077022 /nfs/dbraw/zinc/07/70/22/356077022.db2.gz OWKNHBKSOKIZMR-UHFFFAOYSA-N -1 1 288.361 1.667 50 0 CDAAMM Cc1nc(-n2nc(C(C)(C)C)cc2N)[n-]c(=O)c1C ZINC000026421865 356691960 /nfs/dbraw/zinc/69/19/60/356691960.db2.gz ODSAXIBSQLMZBV-UHFFFAOYSA-N -1 1 261.329 1.452 50 0 CDAAMM O=C(NCCN1CCOCC1)c1cc(Cl)ccc1[O-] ZINC000019839858 358158298 /nfs/dbraw/zinc/15/82/98/358158298.db2.gz XSJGHLCRYGGJRJ-UHFFFAOYSA-N -1 1 284.743 1.108 50 0 CDAAMM Cc1nn(C)c(C)c1[C@H](C)NC(=O)Cc1c(C)[n-][nH]c1=O ZINC000426489977 360675648 /nfs/dbraw/zinc/67/56/48/360675648.db2.gz FTWHQDWHTOPBTG-QMMMGPOBSA-N -1 1 291.355 1.194 50 0 CDAAMM CCC[C@H](NC(=O)Cc1cccc(C)c1)c1nn[n-]n1 ZINC000089949595 366980322 /nfs/dbraw/zinc/98/03/22/366980322.db2.gz XDRSVJMLERLXRL-LBPRGKRZSA-N -1 1 273.340 1.708 50 0 CDAAMM O=C([O-])[C@H]1CCCCN1C(=O)c1cc(C(F)(F)F)[nH]n1 ZINC000426395918 304178217 /nfs/dbraw/zinc/17/82/17/304178217.db2.gz GUJAVZVAFYAHBZ-SSDOTTSWSA-N -1 1 291.229 1.508 50 0 CDAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NC1CC1 ZINC000004086227 373752411 /nfs/dbraw/zinc/75/24/11/373752411.db2.gz AFPOLIMCTMYLQE-UHFFFAOYSA-N -1 1 273.288 1.628 50 0 biogenic CDAAMM O=C(c1cc(Br)ccc1[O-])N1CCOCC1 ZINC000011639409 374453330 /nfs/dbraw/zinc/45/33/30/374453330.db2.gz ZTSCIEHWLRRABF-UHFFFAOYSA-N -1 1 286.125 1.627 50 0 CDAAMM O=S1(=O)N=C2CCCCCN2[C@@H](c2ccccc2)[N-]1 ZINC000002643768 375284640 /nfs/dbraw/zinc/28/46/40/375284640.db2.gz FDGLZLUJQWNTSC-ZDUSSCGKSA-N -1 1 279.365 1.808 50 0 CDAAMM Cc1[nH]c2nn(-c3ccccc3)c(=O)c-2c([O-])c1C ZINC000018222732 390225487 /nfs/dbraw/zinc/22/54/87/390225487.db2.gz ZVMUPZJTMDYLLJ-UHFFFAOYSA-N -1 1 255.277 1.624 50 0 CDAAMM CCCS(=O)(=O)[N-]c1c(=O)oc2ccccc2c1NC ZINC000006784650 170243571 /nfs/dbraw/zinc/24/35/71/170243571.db2.gz ZJLLDEOYWXNTAY-UHFFFAOYSA-N -1 1 296.348 1.986 50 0 CDAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)c1 ZINC000008746730 170353691 /nfs/dbraw/zinc/35/36/91/170353691.db2.gz CKPCHUYAMORJPN-UHFFFAOYSA-N -1 1 290.344 1.895 50 0 CDAAMM Cc1ccc2c(C[P@](=O)([O-])O)cc(=O)oc2c1 ZINC000020763542 171271964 /nfs/dbraw/zinc/27/19/64/171271964.db2.gz ILSRUXUHQFYXHK-UHFFFAOYSA-N -1 1 254.178 1.779 50 0 biogenic CDAAMM Nc1ncccc1CN1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000215242778 295372052 /nfs/dbraw/zinc/37/20/52/295372052.db2.gz FHMLWBRVWIAZJV-AWEZNQCLSA-N -1 1 283.331 1.675 50 0 CDAAMM C[C@@H](NC(=O)c1ccc(Cl)cc1[O-])c1ncon1 ZINC000097233036 323207621 /nfs/dbraw/zinc/20/76/21/323207621.db2.gz KNWLHJOEMYUGKS-ZCFIWIBFSA-N -1 1 267.672 1.920 50 0 CDAAMM CCn1c(Cn2nnc3ccccc32)n[n-]c1=S ZINC000002523216 482201775 /nfs/dbraw/zinc/20/17/75/482201775.db2.gz MCUNEOPZRYAXLU-UHFFFAOYSA-N -1 1 260.326 1.754 50 0 CDAAMM CC(C)c1n[n-]c(=S)n1CCNC(=O)c1ccncc1 ZINC000096441296 528244867 /nfs/dbraw/zinc/24/48/67/528244867.db2.gz KMOSVAKFFBNTRQ-UHFFFAOYSA-N -1 1 291.380 1.889 50 0 CDAAMM COC[C@H](NC(=O)c1ccc(C)c(Cl)c1)c1nn[n-]n1 ZINC000952992607 616715478 /nfs/dbraw/zinc/71/54/78/616715478.db2.gz APDNPSMVSCLQON-JTQLQIEISA-N -1 1 295.730 1.279 50 0 CDAAMM Cc1cccc(C=CC(=O)N(C)C[C@H](C)c2nn[n-]n2)c1 ZINC000095213712 345762036 /nfs/dbraw/zinc/76/20/36/345762036.db2.gz QSFUFAQVGVFXRL-KRZKBDHCSA-N -1 1 285.351 1.783 50 0 CDAAMM CCCc1cc(=O)[n-]c(SCC(=O)N[C@H](C)CC)n1 ZINC000016680133 356444331 /nfs/dbraw/zinc/44/43/31/356444331.db2.gz QQNPPPXIAUQELX-SECBINFHSA-N -1 1 283.397 1.729 50 0 CDAAMM O=C1C[C@@H](c2cccc(F)c2)c2c(=O)nc3[n-]cnn3c2N1 ZINC000004625369 357356886 /nfs/dbraw/zinc/35/68/86/357356886.db2.gz BYSHXKWCQPVLQJ-VIFPVBQESA-N -1 1 299.265 1.443 50 0 CDAAMM CCCn1cc(C[N@@H+]2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c(C)n1 ZINC000217087484 358979154 /nfs/dbraw/zinc/97/91/54/358979154.db2.gz ATXJFLYADKTPMS-ITGUQSILSA-N -1 1 263.341 1.364 50 0 CDAAMM CC[C@H](C)[C@H](C(=O)N(C)Cc1nn[n-]n1)c1ccccc1 ZINC000095274627 359067096 /nfs/dbraw/zinc/06/70/96/359067096.db2.gz DRJSVOYXPJAFSG-FZMZJTMJSA-N -1 1 287.367 1.988 50 0 CDAAMM O=C(Nc1nc[nH]n1)c1c[n-]c2ccc(Cl)cc2c1=O ZINC000218283299 365283898 /nfs/dbraw/zinc/28/38/98/365283898.db2.gz ZLXBOMBEZHCZQH-UHFFFAOYSA-N -1 1 289.682 1.964 50 0 CDAAMM CC(C)C[C@H](NC(=O)[C@@H](C)Cc1cnc[nH]1)C(=O)[O-] ZINC000630124342 368272061 /nfs/dbraw/zinc/27/20/61/368272061.db2.gz HNOSDYWKNNXDIJ-ONGXEEELSA-N -1 1 267.329 1.204 50 0 CDAAMM CC(C)(C)c1cc(CNC(=O)c2[nH]cnc2C(=O)[O-])n[nH]1 ZINC000299783948 372759358 /nfs/dbraw/zinc/75/93/58/372759358.db2.gz VVEURUPVGCDSRC-UHFFFAOYSA-N -1 1 291.311 1.059 50 0 CDAAMM Nc1nc(NCc2ccccc2)c(Br)c(=O)[n-]1 ZINC000018212442 374672097 /nfs/dbraw/zinc/67/20/97/374672097.db2.gz HAROREVNGYWCJG-UHFFFAOYSA-N -1 1 295.140 1.727 50 0 CDAAMM Cc1cc(N)n(-c2nc(-c3ccccc3)cc(=O)[n-]2)n1 ZINC000026421862 390249851 /nfs/dbraw/zinc/24/98/51/390249851.db2.gz QRAWKBUXKXZHKQ-UHFFFAOYSA-N -1 1 267.292 1.926 50 0 CDAAMM Cc1cc(NC(=O)CSc2nc(C)c(C)c(=O)[n-]2)no1 ZINC000005155228 170071458 /nfs/dbraw/zinc/07/14/58/170071458.db2.gz GJWCYHHNFKPBNB-UHFFFAOYSA-N -1 1 294.336 1.414 50 0 CDAAMM NC(=O)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000006471579 170203990 /nfs/dbraw/zinc/20/39/90/170203990.db2.gz FHYLZXAFZWWFDR-UHFFFAOYSA-N -1 1 294.307 1.725 50 0 CDAAMM NC(=O)C1CCN(C(=O)c2cc3ccccc3cc2[O-])CC1 ZINC000006589362 170216581 /nfs/dbraw/zinc/21/65/81/170216581.db2.gz HNPMKRRBQFIILH-UHFFFAOYSA-N -1 1 298.342 1.883 50 0 CDAAMM COCCCn1c(=O)c2ccc(C(=O)[O-])cc2[nH]c1=S ZINC000006604250 170218426 /nfs/dbraw/zinc/21/84/26/170218426.db2.gz HMKBWMXLPYPNNG-UHFFFAOYSA-N -1 1 294.332 1.420 50 0 CDAAMM COc1ccc(S(=O)(=O)c2c[nH]c(=S)nc2[O-])cc1 ZINC000020849157 171276072 /nfs/dbraw/zinc/27/60/72/171276072.db2.gz BPBFCZADDOYJNF-UHFFFAOYSA-N -1 1 298.345 1.274 50 0 CDAAMM COc1ccc(S(=O)(=O)c2c[nH]c(=S)[n-]c2=O)cc1 ZINC000020849157 171276073 /nfs/dbraw/zinc/27/60/73/171276073.db2.gz BPBFCZADDOYJNF-UHFFFAOYSA-N -1 1 298.345 1.274 50 0 CDAAMM CCCCNC(=O)CSc1nc2[nH]cnc2c(=O)[n-]1 ZINC000033324823 171783836 /nfs/dbraw/zinc/78/38/36/171783836.db2.gz LNXQVFDCEQLHCN-UHFFFAOYSA-N -1 1 281.341 1.067 50 0 CDAAMM CN1CCN(c2ccc(C(=O)[O-])c(Cl)c2)CC1 ZINC000042684496 290057547 /nfs/dbraw/zinc/05/75/47/290057547.db2.gz KSGMSAGGSFPJAI-UHFFFAOYSA-N -1 1 254.717 1.790 50 0 CDAAMM CCOC(=O)c1c(N)nc(Nc2ccc(C)cc2)[n-]c1=O ZINC000027526271 538269736 /nfs/dbraw/zinc/26/97/36/538269736.db2.gz VOCYHOQLOSKMDL-UHFFFAOYSA-N -1 1 288.307 1.581 50 0 CDAAMM COc1ccc(C(=O)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000102999721 618059153 /nfs/dbraw/zinc/05/91/53/618059153.db2.gz VFXWMXMKHKKMKF-YPKPFQOOSA-N -1 1 296.282 1.815 50 0 CDAAMM CNC(=O)C1CN(C(=O)c2ccc3ccccc3c2[O-])C1 ZINC000186111564 900843463 /nfs/dbraw/zinc/84/34/63/900843463.db2.gz XWMRNUDHTRBPTO-UHFFFAOYSA-N -1 1 284.315 1.363 50 0 CDAAMM CC(C)[C@@H](NC(=O)c1[nH]nc2c1CCCC2)C(=O)[O-] ZINC000095969594 185047920 /nfs/dbraw/zinc/04/79/20/185047920.db2.gz WJTJYSQLALRLFG-SNVBAGLBSA-N -1 1 265.313 1.128 50 0 CDAAMM C[C@H](OC1CCCCCC1)C(=O)Nc1nnn[n-]1 ZINC000125496351 187187829 /nfs/dbraw/zinc/18/78/29/187187829.db2.gz IFFMKWVCJFLVBJ-QMMMGPOBSA-N -1 1 253.306 1.266 50 0 CDAAMM C[C@H](OC1CCCCCC1)C(=O)Nc1nn[n-]n1 ZINC000125496351 187187830 /nfs/dbraw/zinc/18/78/30/187187830.db2.gz IFFMKWVCJFLVBJ-QMMMGPOBSA-N -1 1 253.306 1.266 50 0 CDAAMM O=S(=O)(C[C@@H]1CCCO1)[N-]c1cc(F)cc(F)c1O ZINC000585119194 362037912 /nfs/dbraw/zinc/03/79/12/362037912.db2.gz WKLSCHBCZMYQEZ-QMMMGPOBSA-N -1 1 293.291 1.591 50 0 CDAAMM COCC[C@]1(C(=O)[O-])CCCN(Cc2ncccn2)C1 ZINC000091664316 180221191 /nfs/dbraw/zinc/22/11/91/180221191.db2.gz CGLBAPCKRPYCAW-CQSZACIVSA-N -1 1 279.340 1.180 50 0 CDAAMM Cc1ccc(-c2ncc(C(=O)N(C)C)c(=O)[n-]2)cc1 ZINC000091817560 180263244 /nfs/dbraw/zinc/26/32/44/180263244.db2.gz VIJPJPHYHDWSCK-UHFFFAOYSA-N -1 1 257.293 1.447 50 0 CDAAMM Cc1nn(C)cc1CNCc1ccc(C(=O)[O-])cc1 ZINC000012399013 356297628 /nfs/dbraw/zinc/29/76/28/356297628.db2.gz GVFIAPTXORWCJH-UHFFFAOYSA-N -1 1 259.309 1.717 50 0 CDAAMM COCc1cc(=O)[n-]c(SCC(=O)C(C)(C)C)n1 ZINC000013468278 356347235 /nfs/dbraw/zinc/34/72/35/356347235.db2.gz LEUUXGQLFCEHFI-UHFFFAOYSA-N -1 1 270.354 1.624 50 0 CDAAMM CCCc1cc(=O)[n-]c(S[C@H]2C[C@H](C)OC2=O)n1 ZINC000032736214 356357733 /nfs/dbraw/zinc/35/77/33/356357733.db2.gz JAVGBNLZNSQRJD-CBAPKCEASA-N -1 1 268.338 1.931 50 0 CDAAMM O=C([O-])[C@@H]1CCCN(CC(=O)Nc2ccccc2)C1 ZINC000019775165 356501796 /nfs/dbraw/zinc/50/17/96/356501796.db2.gz JLOHZODPXPPCQS-LLVKDONJSA-N -1 1 262.309 1.422 50 0 CDAAMM COCCN[C@@H](C(=O)[O-])c1ccccc1Br ZINC000053260173 357287912 /nfs/dbraw/zinc/28/79/12/357287912.db2.gz VVPZASJPEXKFIH-SNVBAGLBSA-N -1 1 288.141 1.811 50 0 biogenic CDAAMM COc1ccc(-c2nc([C@@H]3CCOC3)no2)c([O-])c1 ZINC000087810158 357325408 /nfs/dbraw/zinc/32/54/08/357325408.db2.gz NUGLUEBDHXVBFS-MRVPVSSYSA-N -1 1 262.265 1.955 50 0 CDAAMM O=C([O-])CCn1c(=O)c2ccccc2[nH]c1=S ZINC000004207351 304065216 /nfs/dbraw/zinc/06/52/16/304065216.db2.gz XUCGMSJYHMYNPM-UHFFFAOYSA-N -1 1 250.279 1.160 50 0 CDAAMM C[N@@H+]1CCN2CCN(Cc3ccc([O-])c(Cl)c3)C[C@@H]2C1 ZINC000065426360 357540141 /nfs/dbraw/zinc/54/01/41/357540141.db2.gz GPALUSRVRSSZJH-ZDUSSCGKSA-N -1 1 295.814 1.477 50 0 CDAAMM C[C@H](CCO)C[N-]S(=O)(=O)c1c(F)cccc1Cl ZINC000097147083 357994380 /nfs/dbraw/zinc/99/43/80/357994380.db2.gz 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CCn1cnnc1CCNC(=O)c1ccc(F)c([O-])c1 ZINC000221283630 359226114 /nfs/dbraw/zinc/22/61/14/359226114.db2.gz SHKBHPFOMKZTHD-UHFFFAOYSA-N -1 1 278.287 1.115 50 0 CDAAMM O=C([O-])CCCN1CCN(c2ccccc2F)CC1 ZINC000011864965 360370735 /nfs/dbraw/zinc/37/07/35/360370735.db2.gz QKIFAYHHZWQNRS-UHFFFAOYSA-N -1 1 266.316 1.813 50 0 CDAAMM COC(=O)C[C@H](c1c([O-])nc2ccccn2c1=O)C(C)C ZINC000205973556 374152520 /nfs/dbraw/zinc/15/25/20/374152520.db2.gz JERRXHOVDLDLJM-JTQLQIEISA-N -1 1 290.319 1.703 50 0 CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)c2)o1 ZINC000031553625 375804891 /nfs/dbraw/zinc/80/48/91/375804891.db2.gz IBYXQBRQDXBSFL-UHFFFAOYSA-N -1 1 294.332 1.748 50 0 CDAAMM O=c1[nH]cnc2[n-]c(S/C=C/C(F)(F)F)nc21 ZINC000005626190 170121641 /nfs/dbraw/zinc/12/16/41/170121641.db2.gz SIFTXECCILBECB-OWOJBTEDSA-N -1 1 262.216 1.814 50 0 CDAAMM Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1nnn[n-]1 ZINC000006270947 170187317 /nfs/dbraw/zinc/18/73/17/170187317.db2.gz ULBMVBKXNLWBKT-SSDOTTSWSA-N -1 1 281.703 1.568 50 0 CDAAMM 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1.748 50 0 CDAAMM C[N-]S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)o1 ZINC000032914313 356438916 /nfs/dbraw/zinc/43/89/16/356438916.db2.gz JJFPLJYPFSZIOP-UHFFFAOYSA-N -1 1 298.295 1.579 50 0 CDAAMM C[C@]1(O)CCCN(C(=O)c2ccc([O-])c(F)c2)C1 ZINC000223130194 359403425 /nfs/dbraw/zinc/40/34/25/359403425.db2.gz SXPFYFJELXJNQO-ZDUSSCGKSA-N -1 1 253.273 1.518 50 0 CDAAMM CCCc1cc(=O)c2c([n-]n(-c3nc(C)cc(C)n3)c2=O)[nH]1 ZINC000018029757 284104469 /nfs/dbraw/zinc/10/44/69/284104469.db2.gz MNCKEJORAPTGCI-UHFFFAOYSA-N -1 1 299.334 1.366 50 0 CDAAMM CCCc1cc(=O)c2c([O-])n(-c3nc(C)cc(C)n3)nc2[nH]1 ZINC000018029757 284104471 /nfs/dbraw/zinc/10/44/71/284104471.db2.gz MNCKEJORAPTGCI-UHFFFAOYSA-N -1 1 299.334 1.366 50 0 CDAAMM CCCc1cc([O-])c2c(=O)n(-c3nc(C)cc(C)n3)nc-2[nH]1 ZINC000018029757 284104473 /nfs/dbraw/zinc/10/44/73/284104473.db2.gz MNCKEJORAPTGCI-UHFFFAOYSA-N -1 1 299.334 1.366 50 0 CDAAMM CCCC([O-])=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100319359 374157609 /nfs/dbraw/zinc/15/76/09/374157609.db2.gz 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/nfs/dbraw/zinc/35/20/09/296352009.db2.gz DOFDUURUEYYBLT-UHFFFAOYSA-N -1 1 287.056 1.104 50 0 CDAAMM Cc1csc(CN2CCCC[C@@H]2c2nc(=O)[n-][nH]2)n1 ZINC000289295981 197287314 /nfs/dbraw/zinc/28/73/14/197287314.db2.gz HSHVWKMXZQXNCB-SECBINFHSA-N -1 1 279.369 1.590 50 0 CDAAMM COc1ccc(-n2c(N)c(C=O)c(=O)[n-]c2=S)cc1 ZINC000000337996 286265966 /nfs/dbraw/zinc/26/59/66/286265966.db2.gz RVERHLIBOJAHKA-UHFFFAOYSA-N -1 1 277.305 1.298 50 0 CDAAMM NS(=O)(=O)c1ccc2c(ccc([O-])c2N=O)c1 ZINC000005002614 170053699 /nfs/dbraw/zinc/05/36/99/170053699.db2.gz YYLHIQMUORIISP-UHFFFAOYSA-N -1 1 252.251 1.591 50 0 CDAAMM O=C(CSc1nccc(=O)[n-]1)Nc1cccc(O)c1 ZINC000005238145 170078345 /nfs/dbraw/zinc/07/83/45/170078345.db2.gz YBDNGLKVLZIILW-UHFFFAOYSA-N -1 1 277.305 1.206 50 0 CDAAMM Cc1c(CC(=O)NC2CC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000008490550 170337616 /nfs/dbraw/zinc/33/76/16/170337616.db2.gz DLYABIAIOYWIKV-UHFFFAOYSA-N -1 1 289.287 1.334 50 0 CDAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2F)n1 ZINC000008660777 170344370 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