smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC(N(Cc2cccnc2)C(=O)NCC(=O)[O-])CC1 ZINC001506423135 1017265591 /nfs/dbraw/zinc/26/55/91/1017265591.db2.gz WGMXGIXHSCVHJK-UHFFFAOYSA-N -1 3 306.366 0.772 50 0 DCAAHM Cc1nc([C@H]2CCCN(C(=O)CCn3cncn3)C2)cc(=O)[n-]1 ZINC000082126068 192359014 /nfs/dbraw/zinc/35/90/14/192359014.db2.gz IAUFBYFOHKLEMP-LBPRGKRZSA-N -1 3 316.365 0.466 50 0 DCAAHM COC(=O)[C@@H](O)C[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000095449595 185368752 /nfs/dbraw/zinc/36/87/52/185368752.db2.gz DWIWTYPSOJTZEB-QMMMGPOBSA-N -1 3 311.718 0.291 50 0 DCAAHM CN1CCN(c2ccc(C(=O)N3CCCC3)cn2)C[C@H]1C(=O)[O-] ZINC000244619981 529777348 /nfs/dbraw/zinc/77/73/48/529777348.db2.gz FJQUAOYCDJRJMX-ZDUSSCGKSA-N -1 3 318.377 0.523 50 0 DCAAHM CC(C)OCCS(=O)(=O)[N-]CC(=O)Nc1ccccc1 ZINC000072311356 191120015 /nfs/dbraw/zinc/12/00/15/191120015.db2.gz FIXHRZZLADPCPF-UHFFFAOYSA-N -1 3 300.380 0.970 50 0 DCAAHM CN1CCN(CC(=O)[O-])C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000091665105 193087649 /nfs/dbraw/zinc/08/76/49/193087649.db2.gz JPHOXLMIUNEFAN-INIZCTEOSA-N -1 3 309.410 0.480 50 0 DCAAHM Cc1ccc2nc(CNC(=O)CC[C@H]3NC(=O)[N-]C3=O)cn2c1 ZINC000092045615 193147002 /nfs/dbraw/zinc/14/70/02/193147002.db2.gz MDRBNTIBUIAKKL-LLVKDONJSA-N -1 3 315.333 0.247 50 0 DCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCc1ccc2c(c1)OCO2 ZINC000092080899 193154871 /nfs/dbraw/zinc/15/48/71/193154871.db2.gz KFEVXUJDNWHDKB-VIFPVBQESA-N -1 3 305.290 0.020 50 0 DCAAHM COCC[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000021650762 182282816 /nfs/dbraw/zinc/28/28/16/182282816.db2.gz GTQDIJTXWHSZTO-UHFFFAOYSA-N -1 3 320.754 0.596 50 0 DCAAHM CC[C@@H]1CN(C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)CCO1 ZINC000023893567 182369804 /nfs/dbraw/zinc/36/98/04/182369804.db2.gz XDVABJZIGUIVKY-LLVKDONJSA-N -1 3 317.345 0.740 50 0 DCAAHM CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2[O-])CC1 ZINC000042809167 183311058 /nfs/dbraw/zinc/31/10/58/183311058.db2.gz OUJPMFGOKVJNER-UHFFFAOYSA-N -1 3 312.391 0.936 50 0 DCAAHM CCN(CC)C(=O)CC[N-]S(=O)(=O)c1cn(C)c(C)n1 ZINC000058296035 184102016 /nfs/dbraw/zinc/10/20/16/184102016.db2.gz KPKJIOMBJXBTJI-UHFFFAOYSA-N -1 3 302.400 0.265 50 0 DCAAHM COCCCNC(=O)CN(C)[C@H](C)C(=O)[N-]c1cc(C)no1 ZINC000063510723 184284359 /nfs/dbraw/zinc/28/43/59/184284359.db2.gz VJPOXLZMDPVCRD-LLVKDONJSA-N -1 3 312.370 0.395 50 0 DCAAHM CC[C@H](OC)C(=O)N1CCc2nc(N(C)C)[n-]c(=O)c2CC1 ZINC000065529267 184360330 /nfs/dbraw/zinc/36/03/30/184360330.db2.gz LTWRXWQLFCRGSL-LBPRGKRZSA-N -1 3 308.382 0.188 50 0 DCAAHM CN1Cc2ccccc2C[C@H]1CNC(=O)NCc1nnn[n-]1 ZINC000426538389 257246932 /nfs/dbraw/zinc/24/69/32/257246932.db2.gz LPRFVCLLEMUWOI-LBPRGKRZSA-N -1 3 301.354 0.056 50 0 DCAAHM CN1Cc2ccccc2C[C@H]1CNC(=O)NCc1nn[n-]n1 ZINC000426538389 257246933 /nfs/dbraw/zinc/24/69/33/257246933.db2.gz LPRFVCLLEMUWOI-LBPRGKRZSA-N -1 3 301.354 0.056 50 0 DCAAHM Cc1cc(=O)cc(C(=O)NCc2nnc(C(F)(F)F)[n-]2)[nH]1 ZINC000426370800 257253296 /nfs/dbraw/zinc/25/32/96/257253296.db2.gz ZXNIBCYISCOJQK-UHFFFAOYSA-N -1 3 301.228 0.750 50 0 DCAAHM Cc1cc(=O)cc(C(=O)NCc2n[n-]c(C(F)(F)F)n2)[nH]1 ZINC000426370800 257253298 /nfs/dbraw/zinc/25/32/98/257253298.db2.gz ZXNIBCYISCOJQK-UHFFFAOYSA-N -1 3 301.228 0.750 50 0 DCAAHM Cc1cc(=O)cc(C(=O)NCc2nc(C(F)(F)F)n[n-]2)[nH]1 ZINC000426370800 257253299 /nfs/dbraw/zinc/25/32/99/257253299.db2.gz ZXNIBCYISCOJQK-UHFFFAOYSA-N -1 3 301.228 0.750 50 0 DCAAHM C[C@H]1C[C@@H]1CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000032384704 395710747 /nfs/dbraw/zinc/71/07/47/395710747.db2.gz RHAZONHAUMRLMD-NKWVEPMBSA-N -1 3 316.155 0.071 50 0 DCAAHM CCC(=O)NCC(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000032826903 395713732 /nfs/dbraw/zinc/71/37/32/395713732.db2.gz VPICPRUGKJQFKI-UHFFFAOYSA-N -1 3 317.342 0.662 50 0 DCAAHM O=C([O-])[C@@H]1CNCCN(C(=O)CC2Cc3ccccc3C2)C1 ZINC000097744611 395760363 /nfs/dbraw/zinc/76/03/63/395760363.db2.gz UFSRBHUKECQCLS-OAHLLOKOSA-N -1 3 302.374 0.924 50 0 DCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NCc1cc2c(s1)CCCC2 ZINC000097915077 395761041 /nfs/dbraw/zinc/76/10/41/395761041.db2.gz QRABVKHXHCQXRM-JTQLQIEISA-N -1 3 307.375 0.841 50 0 DCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)Nc1cnn(-c2ccccc2)c1 ZINC000097931239 395761402 /nfs/dbraw/zinc/76/14/02/395761402.db2.gz ROFAUOQRRNBETJ-GFCCVEGCSA-N -1 3 313.317 0.799 50 0 DCAAHM Cc1csc(CCCNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)n1 ZINC000102380095 395769960 /nfs/dbraw/zinc/76/99/60/395769960.db2.gz BGPSAGNKNFNKAK-VIFPVBQESA-N -1 3 310.379 0.489 50 0 DCAAHM O=C1C[C@@H](Nc2cc(=O)[n-]c(=O)[nH]2)C(=O)N1Cc1ccccc1 ZINC000109034487 395796390 /nfs/dbraw/zinc/79/63/90/395796390.db2.gz PNFHTFIMDYIMOE-SNVBAGLBSA-N -1 3 314.301 0.215 50 0 DCAAHM CC(C)(C)OC(=O)NC1CCN(c2cc(=O)[n-]c(N)n2)CC1 ZINC000057530730 395945787 /nfs/dbraw/zinc/94/57/87/395945787.db2.gz WNOAKGNKDRSMCI-UHFFFAOYSA-N -1 3 309.370 0.846 50 0 DCAAHM Nc1cc(=O)[n-]c(CCNc2cc(N3CCCCC3)ncn2)n1 ZINC000065493042 395993895 /nfs/dbraw/zinc/99/38/95/395993895.db2.gz RUSYLSOJOBAFPF-UHFFFAOYSA-N -1 3 315.381 0.787 50 0 DCAAHM Nc1nc(N2CCN(Cc3cc(C4CC4)on3)CC2)cc(=O)[n-]1 ZINC000253537276 396030582 /nfs/dbraw/zinc/03/05/82/396030582.db2.gz ISTUHXYUEJOBHD-UHFFFAOYSA-N -1 3 316.365 0.952 50 0 DCAAHM CCCn1[n-]ccc1=NC(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000254498568 396032381 /nfs/dbraw/zinc/03/23/81/396032381.db2.gz DCGKJTGVDCTDSW-ZIAGYGMSSA-N -1 3 323.441 0.040 50 0 DCAAHM COCc1nc(C[N-]S(=O)(=O)NCc2ccccc2)no1 ZINC000071479715 396114738 /nfs/dbraw/zinc/11/47/38/396114738.db2.gz WHWVUERZERQANZ-UHFFFAOYSA-N -1 3 312.351 0.340 50 0 DCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000011332220 415149560 /nfs/dbraw/zinc/14/95/60/415149560.db2.gz YZWBKKDGCMIOAW-LBPRGKRZSA-N -1 3 320.324 0.072 50 0 DCAAHM CCOC(=O)C[C@@](C)(O)CNC(=O)c1ccc(OC)cc1[O-] ZINC000096013648 415571580 /nfs/dbraw/zinc/57/15/80/415571580.db2.gz IEOICYRSFJVGFC-OAHLLOKOSA-N -1 3 311.334 0.835 50 0 DCAAHM CN1CCN(Cc2cnc(-c3ccccn3)nc2)C[C@H]1C(=O)[O-] ZINC000244708296 416330750 /nfs/dbraw/zinc/33/07/50/416330750.db2.gz KRENWRXFINMARJ-AWEZNQCLSA-N -1 3 313.361 0.739 50 0 DCAAHM CC(C)Cc1cc(C(=O)N2CCc3[n-][nH]c(=O)c3CC2)n[nH]1 ZINC000244659702 416330928 /nfs/dbraw/zinc/33/09/28/416330928.db2.gz HHKNDEPUWACLNQ-UHFFFAOYSA-N -1 3 303.366 0.866 50 0 DCAAHM Cc1cc(=O)[n-]c(NCCNC(=O)NC[C@H]2CCCCO2)n1 ZINC000426506880 416771830 /nfs/dbraw/zinc/77/18/30/416771830.db2.gz WTRNVUHRLCTSPG-LLVKDONJSA-N -1 3 309.370 0.771 50 0 DCAAHM C[C@@H](Oc1ccccc1)C(=O)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575616194 417541063 /nfs/dbraw/zinc/54/10/63/417541063.db2.gz KCEJAKFZHZQFOC-LLVKDONJSA-N -1 3 318.329 0.891 50 0 DCAAHM COCCN1CCN(C(=O)c2cnc(C(C)C)[n-]c2=O)CC1 ZINC000240825193 333534516 /nfs/dbraw/zinc/53/45/16/333534516.db2.gz QNZCNWOYEUKPOV-UHFFFAOYSA-N -1 3 308.382 0.710 50 0 DCAAHM CO[C@H]1[C@@H]2CC[C@H]1CN(Cc1cnc(NCC(=O)[O-])nc1)C2 ZINC000534581947 334289546 /nfs/dbraw/zinc/28/95/46/334289546.db2.gz VZBPKTCRHVHHFQ-IMRBUKKESA-N -1 3 306.366 0.830 50 0 DCAAHM COC(=O)CS(=O)(=O)[N-]C[C@H]1CCCN1c1ccccc1 ZINC000207994241 545936309 /nfs/dbraw/zinc/93/63/09/545936309.db2.gz JWVLNGFPFAJUKS-CYBMUJFWSA-N -1 3 312.391 0.748 50 0 DCAAHM CC(C)Cc1cc(C(=O)N[C@@H]2CC=CC[C@H]2C(N)=O)[n-]c(=O)n1 ZINC000670446614 547095308 /nfs/dbraw/zinc/09/53/08/547095308.db2.gz USQDOTAUUFIHKR-VXGBXAGGSA-N -1 3 318.377 0.931 50 0 DCAAHM CCN(C(=O)Cn1cc(Br)c(=O)[n-]c1=O)C1CC1 ZINC000089960910 185272046 /nfs/dbraw/zinc/27/20/46/185272046.db2.gz BPLDQNMIPLOWGU-UHFFFAOYSA-N -1 3 316.155 0.310 50 0 DCAAHM C[C@@H](C(=O)NC1CCCCC1)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095407440 185356107 /nfs/dbraw/zinc/35/61/07/185356107.db2.gz QQUCQCWQLFPQTP-JQWIXIFHSA-N -1 3 308.382 0.060 50 0 DCAAHM C[C@H]([N-]C(=O)C(F)(F)C1(O)CCC1)C(=O)NCc1ccco1 ZINC000095435216 185364727 /nfs/dbraw/zinc/36/47/27/185364727.db2.gz ZBJFNXDYDXNFQV-VIFPVBQESA-N -1 3 316.304 0.951 50 0 DCAAHM Cc1c([O-])nc(CCNC(=O)c2ccoc2C2CC2)[nH]c1=O ZINC000225625718 186284516 /nfs/dbraw/zinc/28/45/16/186284516.db2.gz JBBLUCUGOURBJB-UHFFFAOYSA-N -1 3 303.318 0.968 50 0 DCAAHM CCOC(=O)C[C@@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072324578 191123283 /nfs/dbraw/zinc/12/32/83/191123283.db2.gz HJGKCHPONZSXHS-NSHDSACASA-N -1 3 322.317 0.656 50 0 biogenic DCAAHM O=c1cc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)[nH]c(=O)[n-]1 ZINC000006560090 181355049 /nfs/dbraw/zinc/35/50/49/181355049.db2.gz YVPKHFQVNQIXPE-UHFFFAOYSA-N -1 3 321.642 0.945 50 0 DCAAHM COc1ccc2[nH]c(CNC(=O)c3cnc(C)[n-]c3=O)nc2c1 ZINC000091289339 193031688 /nfs/dbraw/zinc/03/16/88/193031688.db2.gz ZSGRUWRXPFKVSN-UHFFFAOYSA-N -1 3 313.317 0.893 50 0 DCAAHM COc1ccc2nc(CNC(=O)c3cnc(C)[n-]c3=O)[nH]c2c1 ZINC000091289339 193031691 /nfs/dbraw/zinc/03/16/91/193031691.db2.gz ZSGRUWRXPFKVSN-UHFFFAOYSA-N -1 3 313.317 0.893 50 0 DCAAHM O=C(COc1cccnc1)N1CCC[C@@H](c2cc(=O)[n-]cn2)C1 ZINC000023431030 182360711 /nfs/dbraw/zinc/36/07/11/182360711.db2.gz IXTGANFVTYOJMU-GFCCVEGCSA-N -1 3 314.345 0.950 50 0 DCAAHM O=C1[N-]C(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)N1 ZINC000040481178 183076866 /nfs/dbraw/zinc/07/68/66/183076866.db2.gz NAZVDOOBSREVMP-UHFFFAOYSA-N -1 3 309.347 0.049 50 0 DCAAHM COCCN1CCC[C@@H]1C[N-]S(=O)(=O)c1c(C)noc1C ZINC000065493786 184354239 /nfs/dbraw/zinc/35/42/39/184354239.db2.gz JVTJSAVWSYKFPE-GFCCVEGCSA-N -1 3 317.411 0.681 50 0 DCAAHM CCC(=O)N[C@@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[n-]2)C1 ZINC000065433605 184344371 /nfs/dbraw/zinc/34/43/71/184344371.db2.gz FRQHGCPHHFJHRJ-SNVBAGLBSA-N -1 3 318.381 0.147 50 0 DCAAHM COc1ccccc1[C@H](C)NC(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000010031296 395685866 /nfs/dbraw/zinc/68/58/66/395685866.db2.gz DCWSSLXYXCCZCW-GXSJLCMTSA-N -1 3 305.334 0.861 50 0 DCAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)C1CC1 ZINC000012391602 395687589 /nfs/dbraw/zinc/68/75/89/395687589.db2.gz ZQNHLYOBXQGYAF-UHFFFAOYSA-N -1 3 310.335 0.027 50 0 DCAAHM CC(C)NC(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000002621386 395681740 /nfs/dbraw/zinc/68/17/40/395681740.db2.gz NCJVNLHRTXRGDM-UHFFFAOYSA-N -1 3 319.317 0.170 50 0 DCAAHM C[C@@H]1C[C@H]1CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000032384705 395710671 /nfs/dbraw/zinc/71/06/71/395710671.db2.gz RHAZONHAUMRLMD-RQJHMYQMSA-N -1 3 316.155 0.071 50 0 DCAAHM CCN1CCC[C@H]1C[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000035186437 395719423 /nfs/dbraw/zinc/71/94/23/395719423.db2.gz JSOIOVGGXYRZLB-VIFPVBQESA-N -1 3 306.819 0.836 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@](O)(c2ccco2)C2CC2)c1 ZINC000096098345 395744497 /nfs/dbraw/zinc/74/44/97/395744497.db2.gz UGPMBIGPJUMUIQ-CYBMUJFWSA-N -1 3 311.363 0.589 50 0 DCAAHM Cc1nc[nH]c1CN1C[C@H]2CN(C(=O)N(C)C)C[C@@]2(C(=O)[O-])C1 ZINC000096148850 395746340 /nfs/dbraw/zinc/74/63/40/395746340.db2.gz BBJBQZDUDSJCJS-NHYWBVRUSA-N -1 3 321.381 0.218 50 0 DCAAHM CN(Cc1cc(-c2ccco2)on1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000097915174 395760751 /nfs/dbraw/zinc/76/07/51/395760751.db2.gz TUJILYITSKDZIG-VIFPVBQESA-N -1 3 318.289 0.491 50 0 DCAAHM Cn1c2[nH]c(=S)n(Cc3ccc(F)cc3)c2c(=O)[n-]c1=O ZINC000100641521 395763715 /nfs/dbraw/zinc/76/37/15/395763715.db2.gz VGRSXJXNHZHGOF-UHFFFAOYSA-N -1 3 306.322 0.899 50 0 DCAAHM COc1ccc(CC(=O)N2CC[C@@H](n3c([O-])coc3=O)C2)cc1 ZINC000225699438 395862457 /nfs/dbraw/zinc/86/24/57/395862457.db2.gz RAZJROCCSFAYOX-GFCCVEGCSA-N -1 3 318.329 0.817 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@@H]2Cc3ccccc3CO2)c1 ZINC000225787064 395863552 /nfs/dbraw/zinc/86/35/52/395863552.db2.gz WMKPQYIDRLHBMT-ZDUSSCGKSA-N -1 3 307.375 0.840 50 0 DCAAHM O=C(C[C@@H]1CCc2ccccc21)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000072290742 396130058 /nfs/dbraw/zinc/13/00/58/396130058.db2.gz LMYILKIKAJYZHT-YVEFUNNKSA-N -1 3 313.357 0.917 50 0 DCAAHM CCC(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CCCNC2=O)c1 ZINC000069337336 396075473 /nfs/dbraw/zinc/07/54/73/396075473.db2.gz JQVVXTXOESQXRW-LLVKDONJSA-N -1 3 305.334 0.749 50 0 DCAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCCC[C@H]1CCn1cccn1 ZINC000077486179 396224240 /nfs/dbraw/zinc/22/42/40/396224240.db2.gz SKUILHAAZCJIKC-NSHDSACASA-N -1 3 317.349 0.757 50 0 DCAAHM CC(=O)Nc1ccc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c([O-])c1 ZINC000584898255 396635789 /nfs/dbraw/zinc/63/57/89/396635789.db2.gz XGBURKFTFOOXNK-JSGCOSHPSA-N -1 3 307.350 0.098 50 0 DCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N1CCC2(CCOCC2)CC1 ZINC000375284974 396724120 /nfs/dbraw/zinc/72/41/20/396724120.db2.gz XQLQMYMQVIIILC-NSHDSACASA-N -1 3 309.366 0.394 50 0 DCAAHM Cn1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000020412348 415156070 /nfs/dbraw/zinc/15/60/70/415156070.db2.gz WXNNBDUPPXJWHN-ZDUSSCGKSA-N -1 3 312.329 0.496 50 0 biogenic DCAAHM Cn1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020412348 415156078 /nfs/dbraw/zinc/15/60/78/415156078.db2.gz WXNNBDUPPXJWHN-ZDUSSCGKSA-N -1 3 312.329 0.496 50 0 biogenic DCAAHM CSCC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000027744102 415174768 /nfs/dbraw/zinc/17/47/68/415174768.db2.gz PESQCPHRXOFIPX-NWDGAFQWSA-N -1 3 312.391 0.585 50 0 endogenous,in-man DCAAHM C[C@H](C[N-]S(=O)(=O)c1cc(F)cc(F)c1)N1CCOCC1 ZINC000030338124 415181482 /nfs/dbraw/zinc/18/14/82/415181482.db2.gz 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ZINC000101273438 415593319 /nfs/dbraw/zinc/59/33/19/415593319.db2.gz FGKNYHBWMACBRP-BBBLOLIVSA-N -1 3 307.375 0.545 50 0 DCAAHM CCc1[nH]nc(NC(=O)c2ccc(S(=O)(=O)[N-]C)nc2)c1C ZINC000354499106 415799609 /nfs/dbraw/zinc/79/96/09/415799609.db2.gz LPDWADCOVFYJIV-UHFFFAOYSA-N -1 3 323.378 0.836 50 0 DCAAHM CN(C)CCN1C(=O)C[C@](CC(=O)[O-])(c2cccc(F)c2)C1=O ZINC000299772071 416065624 /nfs/dbraw/zinc/06/56/24/416065624.db2.gz YTFRAJLAOHYRQJ-INIZCTEOSA-N -1 3 322.336 0.859 50 0 DCAAHM O=C(COCc1ccccc1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575614925 417541230 /nfs/dbraw/zinc/54/12/30/417541230.db2.gz ARXNXEDNKWVVDO-UHFFFAOYSA-N -1 3 318.329 0.640 50 0 DCAAHM Cc1c[nH]c(CN2CCc3nc(N(C)C)[n-]c(=O)c3CC2)n1 ZINC000065375777 280279137 /nfs/dbraw/zinc/27/91/37/280279137.db2.gz WRNBOIUXTUTNOU-UHFFFAOYSA-N -1 3 302.382 0.468 50 0 DCAAHM CCc1c(C)sc2[n-]c(-c3cn(C)c(=O)[nH]c3=O)nc(=O)c12 ZINC000103566100 281368513 /nfs/dbraw/zinc/36/85/13/281368513.db2.gz QTLUNRLGDXVTQD-UHFFFAOYSA-N -1 3 318.358 0.909 50 0 DCAAHM CCc1nc(C)c(CC(=O)N[C@@H]2CC=CC[C@H]2C(N)=O)c(=O)[n-]1 ZINC000534649440 334317123 /nfs/dbraw/zinc/31/71/23/334317123.db2.gz WPIUHZBYJBJWPB-ZYHUDNBSSA-N -1 3 318.377 0.532 50 0 DCAAHM O=C([O-])c1n[nH]cc1CN1CCC[C@H](CN2CCOCC2)C1 ZINC000670452048 547096751 /nfs/dbraw/zinc/09/67/51/547096751.db2.gz GVAKIMFRBSHIMT-GFCCVEGCSA-N -1 3 308.382 0.652 50 0 DCAAHM O=C(c1cn[nH]n1)N1CCc2c(=O)[n-]c(CC3CC3)nc2C1 ZINC000072145230 191051039 /nfs/dbraw/zinc/05/10/39/191051039.db2.gz ZQDHKXIVPCTXLR-UHFFFAOYSA-N -1 3 300.322 0.039 50 0 DCAAHM Cc1cccc2c(=O)n(CCC(=O)[N-]c3nnnn3C)cnc12 ZINC000095997573 193485632 /nfs/dbraw/zinc/48/56/32/193485632.db2.gz LYFDEVDWUDCKOQ-UHFFFAOYSA-N -1 3 313.321 0.257 50 0 DCAAHM COc1ccc(N2C(=O)C[C@@H](SC[C@@H](N)C(=O)[O-])C2=O)cc1 ZINC000019720204 182138133 /nfs/dbraw/zinc/13/81/33/182138133.db2.gz PTIQUTKBLSYTIH-GHMZBOCLSA-N -1 3 324.358 0.472 50 0 DCAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCN1CCOCC1 ZINC000020026304 182180204 /nfs/dbraw/zinc/18/02/04/182180204.db2.gz BCUJSFPLFMXFOK-UHFFFAOYSA-N -1 3 318.370 0.445 50 0 DCAAHM C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000097989788 193772464 /nfs/dbraw/zinc/77/24/64/193772464.db2.gz UVTDQDTYCDZIRZ-ZYHUDNBSSA-N -1 3 316.361 0.152 50 0 DCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NC[C@@H]1CCOC1 ZINC000041379591 183188126 /nfs/dbraw/zinc/18/81/26/183188126.db2.gz KNLNUFATKZFDPV-JTQLQIEISA-N -1 3 303.318 0.255 50 0 DCAAHM C[C@H](OCCCNC(=O)C[C@H]1NC(=O)[N-]C1=O)c1ccccc1 ZINC000042853183 183314338 /nfs/dbraw/zinc/31/43/38/183314338.db2.gz NETZVWBDINGHHT-WCQYABFASA-N -1 3 319.361 0.869 50 0 DCAAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000065434090 184344003 /nfs/dbraw/zinc/34/40/03/184344003.db2.gz VUUOOSVZSOSMRK-RXMQYKEDSA-N -1 3 303.244 0.773 50 0 DCAAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000065434090 184344004 /nfs/dbraw/zinc/34/40/04/184344004.db2.gz VUUOOSVZSOSMRK-RXMQYKEDSA-N -1 3 303.244 0.773 50 0 DCAAHM CCC(=O)N[C@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[n-]2)C1 ZINC000065433608 184344051 /nfs/dbraw/zinc/34/40/51/184344051.db2.gz FRQHGCPHHFJHRJ-JTQLQIEISA-N -1 3 318.381 0.147 50 0 DCAAHM CNC(=O)CSc1nc2nc(C)cc(C(=O)OC)c2c(=O)[n-]1 ZINC000065536343 184362291 /nfs/dbraw/zinc/36/22/91/184362291.db2.gz PRWNQRYPGHEGCL-UHFFFAOYSA-N -1 3 322.346 0.251 50 0 DCAAHM O=C(CNC(=O)c1ccc2c(c1)OCO2)[N-]C1=NCCS1 ZINC000012567834 395687937 /nfs/dbraw/zinc/68/79/37/395687937.db2.gz DFDDSFCBYRTTBC-UHFFFAOYSA-N -1 3 307.331 0.364 50 0 DCAAHM Cc1c2c(=O)[n-]n(C)c2[nH]c(=O)c1CCC(=O)N[C@@H](C)C1CC1 ZINC000030598683 395703283 /nfs/dbraw/zinc/70/32/83/395703283.db2.gz JYAYSMHRLHCVRA-VIFPVBQESA-N -1 3 318.377 0.711 50 0 DCAAHM C[C@H]1C[C@H]1CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000032384707 395710811 /nfs/dbraw/zinc/71/08/11/395710811.db2.gz RHAZONHAUMRLMD-BQBZGAKWSA-N -1 3 316.155 0.071 50 0 DCAAHM C[C@@H]1CN(C)CCN1C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000089938101 395716988 /nfs/dbraw/zinc/71/69/88/395716988.db2.gz ICSHNYNSXRCEFJ-LLVKDONJSA-N -1 3 316.361 0.265 50 0 DCAAHM O=C(Cc1cccc(C(F)(F)F)c1)NN1CC(=O)[N-]C1=O ZINC000029018620 395696673 /nfs/dbraw/zinc/69/66/73/395696673.db2.gz LPBNIKVZGMMEIG-UHFFFAOYSA-N -1 3 301.224 0.831 50 0 DCAAHM CN(C)C(=O)N1C[C@@H]2CN(Cc3cncs3)C[C@]2(C(=O)[O-])C1 ZINC000096136383 395745690 /nfs/dbraw/zinc/74/56/90/395745690.db2.gz JKZDXHOHGIVDQE-HZMBPMFUSA-N -1 3 324.406 0.643 50 0 DCAAHM Cn1c2[nH]c(=S)n(CCc3ccccc3)c2c(=O)[n-]c1=O ZINC000100761779 395763690 /nfs/dbraw/zinc/76/36/90/395763690.db2.gz MTXORGOAPWHNPD-UHFFFAOYSA-N -1 3 302.359 0.955 50 0 DCAAHM Cc1cc(C)n(C2CN(C(=O)Cc3c(C)nc(C)[n-]c3=O)C2)n1 ZINC000219451086 395845670 /nfs/dbraw/zinc/84/56/70/395845670.db2.gz SOIZGYAYMHCWKS-UHFFFAOYSA-N -1 3 315.377 0.826 50 0 DCAAHM Cn1cc(C(=O)N2CCO[C@H](c3ccccc3)C2)c(=O)[n-]c1=O ZINC000221222265 395850750 /nfs/dbraw/zinc/85/07/50/395850750.db2.gz NEDSRDKTXBFTFD-ZDUSSCGKSA-N -1 3 315.329 0.287 50 0 DCAAHM Cc1nccn1[C@@H](C)CC(=O)NCCc1nc(C)cc(=O)[n-]1 ZINC000222452617 395852753 /nfs/dbraw/zinc/85/27/53/395852753.db2.gz FQKUZYGYQOZNKM-NSHDSACASA-N -1 3 303.366 0.893 50 0 DCAAHM CCN(Cc1noc(CC(C)C)n1)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000055358150 395917995 /nfs/dbraw/zinc/91/79/95/395917995.db2.gz ZBBZBTYXEKNTJD-SECBINFHSA-N -1 3 323.353 0.215 50 0 DCAAHM CN(C)c1cccc(C(=O)N2CC[C@H](n3c([O-])coc3=O)C2)c1 ZINC000225699282 395862152 /nfs/dbraw/zinc/86/21/52/395862152.db2.gz GLJXPWCWOPEDBZ-ZDUSSCGKSA-N -1 3 317.345 0.946 50 0 DCAAHM Cc1[n-][nH]c(=O)c1CC(=O)NC1(CN2CCOCC2)CCCC1 ZINC000071278878 396111955 /nfs/dbraw/zinc/11/19/55/396111955.db2.gz WWGSIEQRACRPHV-UHFFFAOYSA-N -1 3 322.409 0.727 50 0 DCAAHM Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c1n[n-]c(=O)n21 ZINC000071289389 396112724 /nfs/dbraw/zinc/11/27/24/396112724.db2.gz VNQXKAQUAGEYNR-UHFFFAOYSA-N -1 3 314.280 0.258 50 0 DCAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCO[C@H](Cn3cncn3)C2)on1 ZINC000071876564 396121405 /nfs/dbraw/zinc/12/14/05/396121405.db2.gz GOOIXLIKKCBGSR-RYUDHWBXSA-N -1 3 320.353 0.303 50 0 DCAAHM CC(C)C[C@@H](NC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1)C(=O)[O-] ZINC000262672569 396171776 /nfs/dbraw/zinc/17/17/76/396171776.db2.gz PYZALAYMMMWHQP-VXGBXAGGSA-N -1 3 313.398 0.012 50 0 DCAAHM Nc1cc(=O)[n-]c(CCNC(=O)c2ccc3c(c2)OCCO3)n1 ZINC000584901357 396636825 /nfs/dbraw/zinc/63/68/25/396636825.db2.gz OXTFWULELXCWLQ-UHFFFAOYSA-N -1 3 316.317 0.508 50 0 DCAAHM O=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000390829190 397302851 /nfs/dbraw/zinc/30/28/51/397302851.db2.gz WZRFNNSFHPTVHW-JTQLQIEISA-N -1 3 319.321 0.906 50 0 DCAAHM C[C@H](CN(C)c1ccc2nnc(C(F)F)n2n1)c1nnn[n-]1 ZINC000132891760 196293715 /nfs/dbraw/zinc/29/37/15/196293715.db2.gz GRFSVMSTNGEAGO-ZCFIWIBFSA-N -1 3 309.284 0.815 50 0 DCAAHM C[C@H](CN(C)c1ccc2nnc(C(F)F)n2n1)c1nn[n-]n1 ZINC000132891760 196293716 /nfs/dbraw/zinc/29/37/16/196293716.db2.gz GRFSVMSTNGEAGO-ZCFIWIBFSA-N -1 3 309.284 0.815 50 0 DCAAHM NC(=O)COCC[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000084344213 415496149 /nfs/dbraw/zinc/49/61/49/415496149.db2.gz JBZLEWKGISWOPK-UHFFFAOYSA-N -1 3 310.734 0.259 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@@]2(O)CCOc3ccccc32)c1 ZINC000096026010 415570539 /nfs/dbraw/zinc/57/05/39/415570539.db2.gz GVOYKOAXYVXOKF-AWEZNQCLSA-N -1 3 323.374 0.369 50 0 DCAAHM Cn1nc(C(=O)N2CCNC[C@@H](C(=O)[O-])C2)c2ccccc21 ZINC000097088488 415579772 /nfs/dbraw/zinc/57/97/72/415579772.db2.gz YYMCMZWNKAFOCJ-SNVBAGLBSA-N -1 3 302.334 0.320 50 0 DCAAHM Cc1cc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N)n3)C2)ns1 ZINC000585131436 416519455 /nfs/dbraw/zinc/51/94/55/416519455.db2.gz VYEVJNUPIZIABC-MRVPVSSYSA-N -1 3 305.363 1.159 50 0 DCAAHM Cc1cc(C(=O)N2CC[C@H](c3cc(=O)[n-]c(N)n3)C2)ns1 ZINC000585131437 416520201 /nfs/dbraw/zinc/52/02/01/416520201.db2.gz VYEVJNUPIZIABC-QMMMGPOBSA-N -1 3 305.363 1.159 50 0 DCAAHM CN(C)CCNC(=O)c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000100662913 289164315 /nfs/dbraw/zinc/16/43/15/289164315.db2.gz NFZZUWUUYIVLLK-UHFFFAOYSA-N -1 3 301.346 0.555 50 0 biogenic DCAAHM Cc1cc(C(=O)N2CC[NH2+]C[C@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000262544380 301101537 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/nfs/dbraw/zinc/54/14/32/417541432.db2.gz NWQDMTLMIKMFEJ-UHFFFAOYSA-N -1 3 324.344 0.822 50 0 DCAAHM O=S(=O)([N-]N1CCOCC1)c1cccc2nsnc21 ZINC000000212926 545641406 /nfs/dbraw/zinc/64/14/06/545641406.db2.gz BKALRHBLSMYFDA-UHFFFAOYSA-N -1 3 300.365 0.217 50 0 DCAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CC(Oc2ccccc2F)C1 ZINC000215923665 545938926 /nfs/dbraw/zinc/93/89/26/545938926.db2.gz ZIUVQBFSEDUVFJ-SNVBAGLBSA-N -1 3 307.281 0.013 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]CCNC(=O)/C=C/c2ccco2)c1 ZINC000206632722 563623414 /nfs/dbraw/zinc/62/34/14/563623414.db2.gz KHFGQFCQXIOISC-SNAWJCMRSA-N -1 3 324.362 0.121 50 0 DCAAHM O=C(NC[C@@H](c1cccnc1)N1CCOCC1)c1c[n-]nn1 ZINC000072147562 191053257 /nfs/dbraw/zinc/05/32/57/191053257.db2.gz MBDNJBJGASHWEN-ZDUSSCGKSA-N -1 3 302.338 0.003 50 0 DCAAHM O=C(NC[C@@H](c1cccnc1)N1CCOCC1)c1cnn[n-]1 ZINC000072147562 191053259 /nfs/dbraw/zinc/05/32/59/191053259.db2.gz MBDNJBJGASHWEN-ZDUSSCGKSA-N -1 3 302.338 0.003 50 0 DCAAHM O=C(NC[C@@H](c1cccnc1)N1CCOCC1)c1cn[n-]n1 ZINC000072147562 191053261 /nfs/dbraw/zinc/05/32/61/191053261.db2.gz MBDNJBJGASHWEN-ZDUSSCGKSA-N -1 3 302.338 0.003 50 0 DCAAHM CN(Cc1cc2n(n1)CCNC2)Cc1cccc(-c2nnn[n-]2)c1 ZINC000072174329 191070769 /nfs/dbraw/zinc/07/07/69/191070769.db2.gz OTFQPLOOFLWBQD-UHFFFAOYSA-N -1 3 324.392 0.798 50 0 DCAAHM CN(Cc1cc2n(n1)CCNC2)Cc1cccc(-c2nn[n-]n2)c1 ZINC000072174329 191070772 /nfs/dbraw/zinc/07/07/72/191070772.db2.gz OTFQPLOOFLWBQD-UHFFFAOYSA-N -1 3 324.392 0.798 50 0 DCAAHM CN(Cc1cccc2ncccc12)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000072475612 191176535 /nfs/dbraw/zinc/17/65/35/191176535.db2.gz GPXMFCOUYFVMOP-CYBMUJFWSA-N -1 3 312.329 0.791 50 0 DCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCc1ccncc1 ZINC000006506811 181347344 /nfs/dbraw/zinc/34/73/44/181347344.db2.gz KBBHUAONSQWVHZ-UHFFFAOYSA-N -1 3 310.313 0.401 50 0 DCAAHM CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1cnc(C)[n-]c1=O ZINC000091605074 193078412 /nfs/dbraw/zinc/07/84/12/193078412.db2.gz DTFGFXKHZWDVCD-LBPRGKRZSA-N -1 3 306.366 0.551 50 0 DCAAHM Cc1nc(C(C)C)sc1CNC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000215516668 201461529 /nfs/dbraw/zinc/46/15/29/201461529.db2.gz PYPITIVXWZGKOK-MRVPVSSYSA-N -1 3 310.379 0.789 50 0 DCAAHM Cc1cc([O-])c2c(CN3CCN(CCO)CC3)cc(=O)oc2c1 ZINC000020611896 182238613 /nfs/dbraw/zinc/23/86/13/182238613.db2.gz CTELUQSZGKSJIB-UHFFFAOYSA-N -1 3 318.373 0.917 50 0 biogenic DCAAHM Cc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)[N-]C3=O)cc1 ZINC000040481184 183076902 /nfs/dbraw/zinc/07/69/02/183076902.db2.gz ATJRABLTTLHPDY-UHFFFAOYSA-N -1 3 323.374 0.358 50 0 DCAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(N)=O ZINC000058358186 184108894 /nfs/dbraw/zinc/10/88/94/184108894.db2.gz RRSXRXKYYOYKHD-LBPRGKRZSA-N -1 3 323.374 0.666 50 0 DCAAHM COCCCNC(=O)CN(C)C(=O)c1ccc(OC)cc1[O-] ZINC000063519466 184283858 /nfs/dbraw/zinc/28/38/58/184283858.db2.gz ASQLXMZMXRLPSK-UHFFFAOYSA-N -1 3 310.350 0.626 50 0 DCAAHM Cc1cnn(CC2CCN(C(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)c1 ZINC000426596411 257245837 /nfs/dbraw/zinc/24/58/37/257245837.db2.gz 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/nfs/dbraw/zinc/71/56/29/395715629.db2.gz JXWZWUNLIKVZMM-UHFFFAOYSA-N -1 3 323.374 0.197 50 0 DCAAHM O=C(COc1ccccc1C(F)(F)F)NN1CC(=O)[N-]C1=O ZINC000029019823 395696602 /nfs/dbraw/zinc/69/66/02/395696602.db2.gz LXKXXPSSKHZVQM-UHFFFAOYSA-N -1 3 317.223 0.667 50 0 DCAAHM CCCO[C@H](C)C(=O)NCCn1[n-]c(=O)c2ccccc2c1=O ZINC000219413966 395845479 /nfs/dbraw/zinc/84/54/79/395845479.db2.gz UKIJOPFMWJZLSS-LLVKDONJSA-N -1 3 319.361 0.621 50 0 DCAAHM CSCC[C@H](O)C(=O)N(C)Cc1cccc(-c2nnn[n-]2)c1 ZINC000219987685 395847326 /nfs/dbraw/zinc/84/73/26/395847326.db2.gz DZMLYGWPLZAKLO-LBPRGKRZSA-N -1 3 321.406 0.939 50 0 DCAAHM CSCC[C@H](O)C(=O)N(C)Cc1cccc(-c2nn[n-]n2)c1 ZINC000219987685 395847327 /nfs/dbraw/zinc/84/73/27/395847327.db2.gz DZMLYGWPLZAKLO-LBPRGKRZSA-N -1 3 321.406 0.939 50 0 DCAAHM O=C(NCCc1nnn[n-]1)[C@@H]1CCCCN1Cc1ccccc1 ZINC000244899836 395926189 /nfs/dbraw/zinc/92/61/89/395926189.db2.gz ZRGXZTLEXYTUDW-AWEZNQCLSA-N -1 3 314.393 0.913 50 0 DCAAHM O=C(NCCc1nn[n-]n1)[C@@H]1CCCCN1Cc1ccccc1 ZINC000244899836 395926191 /nfs/dbraw/zinc/92/61/91/395926191.db2.gz ZRGXZTLEXYTUDW-AWEZNQCLSA-N -1 3 314.393 0.913 50 0 DCAAHM COC(=O)[C@@H]1CCCN1CC(=O)N=c1cc[n-]n1[C@H](C)C1CC1 ZINC000254739749 396032211 /nfs/dbraw/zinc/03/22/11/396032211.db2.gz YQSJQFQVQXCKTH-YPMHNXCESA-N -1 3 320.393 0.852 50 0 DCAAHM COC(=O)[C@H]1CCCN1CC(=O)N=c1cc[n-]n1[C@H](C)C1CC1 ZINC000254739747 396032369 /nfs/dbraw/zinc/03/23/69/396032369.db2.gz YQSJQFQVQXCKTH-DGCLKSJQSA-N -1 3 320.393 0.852 50 0 DCAAHM Cc1csc(S(=O)(=O)[N-][C@H]2C[C@H]3CN(C)CCN3C2)c1 ZINC000067816893 396034794 /nfs/dbraw/zinc/03/47/94/396034794.db2.gz FMCQTDMYWDUQGQ-RYUDHWBXSA-N -1 3 315.464 0.723 50 0 DCAAHM CCCOC(=O)[C@@H]([N-]S(=O)(=O)c1cccs1)[C@@H](C)O ZINC000071921347 396125370 /nfs/dbraw/zinc/12/53/70/396125370.db2.gz NSCRCESGDOWOKW-SCZZXKLOSA-N -1 3 307.393 0.729 50 0 DCAAHM CN1CCN([C@H]2CCN(C(=O)c3c([O-])cccc3F)C2)CC1 ZINC000584898154 396635721 /nfs/dbraw/zinc/63/57/21/396635721.db2.gz HVMYZUBPTQEDAI-LBPRGKRZSA-N -1 3 307.369 0.993 50 0 DCAAHM COCCN1C[C@@H](CNC(=O)c2ccc([O-])cc2C)CC1=O ZINC000584903056 396637062 /nfs/dbraw/zinc/63/70/62/396637062.db2.gz NHCNSTCYNDSCCA-GFCCVEGCSA-N -1 3 306.362 0.925 50 0 DCAAHM CCn1[n-]ccc1=NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000606346793 397679571 /nfs/dbraw/zinc/67/95/71/397679571.db2.gz DKAFTUIXKPMACQ-UHFFFAOYSA-N -1 3 322.390 0.828 50 0 DCAAHM C[C@@]1([N-]S(=O)(=O)c2ccccc2F)CCS(=O)(=O)C1 ZINC000007304256 415137624 /nfs/dbraw/zinc/13/76/24/415137624.db2.gz RJXXOPOWBYPPPH-LLVKDONJSA-N -1 3 307.368 0.681 50 0 DCAAHM CN1CCN(CC2(CNC(=O)c3c([O-])cccc3O)CC2)CC1 ZINC000067787859 415385230 /nfs/dbraw/zinc/38/52/30/415385230.db2.gz OXAHRJCQVFGPRP-UHFFFAOYSA-N -1 3 319.405 0.855 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@](C)(O)c2cccs2)c1 ZINC000096025992 415572617 /nfs/dbraw/zinc/57/26/17/415572617.db2.gz DETNCNMYELTVPP-NSHDSACASA-N -1 3 301.393 0.668 50 0 DCAAHM CCCCNC(=O)[C@@H](C)N1CC[C@@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000585116193 416517837 /nfs/dbraw/zinc/51/78/37/416517837.db2.gz KTRCZNVLWYEIQB-GHMZBOCLSA-N -1 3 307.398 0.859 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@H]2COc3ccccc3C2)c1 ZINC000069095080 190798036 /nfs/dbraw/zinc/79/80/36/190798036.db2.gz VNLQLNDDAJXKOV-NSHDSACASA-N -1 3 307.375 0.950 50 0 DCAAHM Cc1noc(C)c1C(=O)N1CCC(n2c([O-])coc2=O)CC1 ZINC000253407611 186308206 /nfs/dbraw/zinc/30/82/06/186308206.db2.gz WRGOFYYKKGDLPF-UHFFFAOYSA-N -1 3 307.306 0.875 50 0 DCAAHM O=C(NCCCN1CCOCC1)c1nc2ccccc2c(=O)[n-]1 ZINC000020719756 182243817 /nfs/dbraw/zinc/24/38/17/182243817.db2.gz RMXCHPDTBUIITN-UHFFFAOYSA-N -1 3 316.361 0.375 50 0 DCAAHM C[C@]1(NC(=O)c2cc(=O)c3ccccc3[n-]2)CCS(=O)(=O)C1 ZINC000041796025 183220769 /nfs/dbraw/zinc/22/07/69/183220769.db2.gz OLLZLOOFYICXQY-HNNXBMFYSA-N -1 3 320.370 0.835 50 0 DCAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N[C@H]1CCSc2ccccc21 ZINC000042814298 183312264 /nfs/dbraw/zinc/31/22/64/183312264.db2.gz GMHJZZNWPVUCGZ-VHSXEESVSA-N -1 3 305.359 0.938 50 0 DCAAHM CN(C)CC[N-]S(=O)(=O)c1ccc(Cl)c2nonc21 ZINC000044069364 183393544 /nfs/dbraw/zinc/39/35/44/183393544.db2.gz RJEYFWVHUXSWTA-UHFFFAOYSA-N -1 3 304.759 0.716 50 0 DCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NCc1ccsc1-n1cccc1 ZINC000056113669 184005253 /nfs/dbraw/zinc/00/52/53/184005253.db2.gz JYDNIXOFTHVULU-JTQLQIEISA-N -1 3 318.358 0.753 50 0 DCAAHM CN(Cc1ccco1)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000008734077 395684880 /nfs/dbraw/zinc/68/48/80/395684880.db2.gz IMHDKWBUAJXXEO-UHFFFAOYSA-N -1 3 313.313 0.941 50 0 DCAAHM CC(C)CNC(=O)C(=O)Nc1c([O-])c2ccccc2[nH]c1=O ZINC000008995242 395684996 /nfs/dbraw/zinc/68/49/96/395684996.db2.gz XAAOKKIXMKEJEG-UHFFFAOYSA-N -1 3 303.318 0.944 50 0 DCAAHM CC(C)CNC(=O)C(=O)Nc1c([O-])[nH]c2ccccc2c1=O ZINC000008995242 395684997 /nfs/dbraw/zinc/68/49/97/395684997.db2.gz XAAOKKIXMKEJEG-UHFFFAOYSA-N -1 3 303.318 0.944 50 0 DCAAHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000036971 395679698 /nfs/dbraw/zinc/67/96/98/395679698.db2.gz PEEIMZUOKDIVAV-UHFFFAOYSA-N -1 3 320.392 0.079 50 0 DCAAHM C[C@H](CNC(=O)c1cncc(O)c1)NC(=O)c1cncc([O-])c1 ZINC000002099979 395681236 /nfs/dbraw/zinc/68/12/36/395681236.db2.gz LMMZHPWDSHTAMF-SECBINFHSA-N -1 3 316.317 0.436 50 0 biogenic DCAAHM C[C@H](CNC(=O)c1cncc([O-])c1)NC(=O)c1cncc(O)c1 ZINC000002099979 395681237 /nfs/dbraw/zinc/68/12/37/395681237.db2.gz LMMZHPWDSHTAMF-SECBINFHSA-N -1 3 316.317 0.436 50 0 biogenic DCAAHM CCCCn1nc(CC(N)=O)nc1-c1cnc(C(C)C)[n-]c1=O ZINC000096135939 395745662 /nfs/dbraw/zinc/74/56/62/395745662.db2.gz YEPIJDUFMMJRDJ-UHFFFAOYSA-N -1 3 318.381 0.980 50 0 DCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)Nc1nnc(-c2ccco2)s1 ZINC000097915164 395761087 /nfs/dbraw/zinc/76/10/87/395761087.db2.gz DUZCNYFSFMKABU-YFKPBYRVSA-N -1 3 307.291 0.335 50 0 DCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N[C@H]1CCOc2ccccc21 ZINC000097922868 395761106 /nfs/dbraw/zinc/76/11/06/395761106.db2.gz CBXPBIIOUKOUCP-QWRGUYRKSA-N -1 3 303.318 0.615 50 0 DCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)NCc1cc2c(s1)CCC2 ZINC000097985734 395761320 /nfs/dbraw/zinc/76/13/20/395761320.db2.gz BRRLYUNWYTZQHH-SNVBAGLBSA-N -1 3 307.375 0.841 50 0 DCAAHM C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCOCC1 ZINC000048666926 395821770 /nfs/dbraw/zinc/82/17/70/395821770.db2.gz ZLJCYPMIHNVUFR-SECBINFHSA-N -1 3 304.393 0.274 50 0 DCAAHM CN1C[C@@H](NC(=O)Cn2ccc3ccccc32)C[C@H]1C(=O)[O-] ZINC000244778760 395925469 /nfs/dbraw/zinc/92/54/69/395925469.db2.gz PVYPTZUUGJRZGC-JSGCOSHPSA-N -1 3 301.346 0.915 50 0 DCAAHM O=C(c1ccc2nsnc2c1)N1CC(n2c([O-])coc2=O)C1 ZINC000225695978 395862227 /nfs/dbraw/zinc/86/22/27/395862227.db2.gz HIRMZAURCMZIKK-UHFFFAOYSA-N -1 3 318.314 0.495 50 0 DCAAHM CCS[C@@H]1CC[C@H](N(C)C(=O)C(=O)[N-]c2ncnn2C)C1 ZINC000225854999 395864463 /nfs/dbraw/zinc/86/44/63/395864463.db2.gz MHMKRBVKGBOBQE-VHSXEESVSA-N -1 3 311.411 0.886 50 0 DCAAHM CCCC(=O)N1CCN(Cc2nc3c(cnn3C)c(=O)[n-]2)CC1 ZINC000052863912 395871787 /nfs/dbraw/zinc/87/17/87/395871787.db2.gz XZRPKXRFLWPJKH-UHFFFAOYSA-N -1 3 318.381 0.101 50 0 DCAAHM CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[n-]1 ZINC000067742009 396032462 /nfs/dbraw/zinc/03/24/62/396032462.db2.gz DFCNLFUPOWHMGJ-UHFFFAOYSA-N -1 3 311.345 0.839 50 0 DCAAHM Cc1cc(=O)[n-]c(CCNC(=O)Cc2ccc3c(c2)OCO3)n1 ZINC000067973730 396041416 /nfs/dbraw/zinc/04/14/16/396041416.db2.gz GXASQLLUJSKYHN-UHFFFAOYSA-N -1 3 315.329 0.708 50 0 DCAAHM C[C@@H](NC(=O)Cc1c[nH]c(=O)n(C)c1=O)c1ccc([O-])c(F)c1 ZINC000071479699 396114081 /nfs/dbraw/zinc/11/40/81/396114081.db2.gz IYSPBEORSMNXNF-MRVPVSSYSA-N -1 3 321.308 0.338 50 0 DCAAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)Cn1nc3ccccc3n1)C2 ZINC000072150546 396126850 /nfs/dbraw/zinc/12/68/50/396126850.db2.gz JJKNKNANHMOTKO-UHFFFAOYSA-N -1 3 324.344 0.408 50 0 DCAAHM COC(=O)[C@@](C)(COc1ccccc1)[N-]S(=O)(=O)N(C)C ZINC000069442725 396078536 /nfs/dbraw/zinc/07/85/36/396078536.db2.gz JXKYEDCBLMSUEH-CYBMUJFWSA-N -1 3 316.379 0.393 50 0 DCAAHM O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1c[n-]nn1 ZINC000076018831 396191740 /nfs/dbraw/zinc/19/17/40/396191740.db2.gz ZMRUMMHYLHCHRG-JTQLQIEISA-N -1 3 305.725 0.993 50 0 DCAAHM O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cnn[n-]1 ZINC000076018831 396191743 /nfs/dbraw/zinc/19/17/43/396191743.db2.gz ZMRUMMHYLHCHRG-JTQLQIEISA-N -1 3 305.725 0.993 50 0 DCAAHM O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cn[n-]n1 ZINC000076018831 396191745 /nfs/dbraw/zinc/19/17/45/396191745.db2.gz ZMRUMMHYLHCHRG-JTQLQIEISA-N -1 3 305.725 0.993 50 0 DCAAHM NC(=O)[C@@H](c1ccccc1)S(=O)(=O)c1nnc(C2CC2)[n-]1 ZINC000585136607 396641465 /nfs/dbraw/zinc/64/14/65/396641465.db2.gz MUTBHXBCCHCNIL-SNVBAGLBSA-N -1 3 306.347 0.682 50 0 DCAAHM COCCCN1CCN(C(=O)c2ccc[nH]2)C[C@H](C(=O)[O-])C1 ZINC000097480361 292353808 /nfs/dbraw/zinc/35/38/08/292353808.db2.gz YDGKXPHBTSSBFC-GFCCVEGCSA-N -1 3 309.366 0.510 50 0 DCAAHM O=C(c1ccc2n[n-]nc2c1)N1CCN(c2ncccn2)CC1 ZINC000008337633 415145800 /nfs/dbraw/zinc/14/58/00/415145800.db2.gz HQYCIDATPBYRKZ-UHFFFAOYSA-N -1 3 309.333 0.710 50 0 DCAAHM NC(=O)COCC[N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000268568759 415243426 /nfs/dbraw/zinc/24/34/26/415243426.db2.gz QQDGXWDLWQJGHX-UHFFFAOYSA-N -1 3 310.734 0.259 50 0 DCAAHM Cc1cc(C)n(C[C@@H](C)CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)n1 ZINC000048410044 415289236 /nfs/dbraw/zinc/28/92/36/415289236.db2.gz DNOGFUGOCIWLFK-CABZTGNLSA-N -1 3 321.381 0.240 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@@]2(O)CCc3ccccc3C2)c1 ZINC000096026045 415572193 /nfs/dbraw/zinc/57/21/93/415572193.db2.gz PXQPNFOEFYAHNX-OAHLLOKOSA-N -1 3 321.402 0.618 50 0 DCAAHM CN(C)c1ncc(CNc2nc3c(c(=O)[n-]2)CCCC3)cn1 ZINC000585139143 416519621 /nfs/dbraw/zinc/51/96/21/416519621.db2.gz MFKFBRMCQJLYSZ-UHFFFAOYSA-N -1 3 300.366 1.529 50 0 DCAAHM COC[C@](C)(C[N-]S(=O)(=O)c1cn(C)c(C(C)C)n1)OC ZINC000575612295 417540729 /nfs/dbraw/zinc/54/07/29/417540729.db2.gz LEPCHADCJMCGBS-ZDUSSCGKSA-N -1 3 319.427 0.873 50 0 DCAAHM CCCN1C[C@@H](C(=O)N2CCc3nc[n-]c(=O)c3C2)CCC1=O ZINC000299782970 278828641 /nfs/dbraw/zinc/82/86/41/278828641.db2.gz QRRGXNWEPPROCF-NSHDSACASA-N -1 3 318.377 0.716 50 0 DCAAHM CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000011592556 279188534 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O=C(Cn1cncn1)NN=Cc1cc(Br)ccc1[O-] ZINC000254814531 660763989 /nfs/dbraw/zinc/76/39/89/660763989.db2.gz OFQWDOXQCHNPFO-UHFFFAOYSA-N -1 3 324.138 0.897 50 0 DCAAHM O=C(CN1C[C@@H]2COCC[C@]2(C(=O)[O-])C1)NCc1cccs1 ZINC001772711735 1157847628 /nfs/dbraw/zinc/84/76/28/1157847628.db2.gz JTSAIDUMFRUTJB-ABAIWWIYSA-N -1 3 324.402 0.787 50 0 DCAAHM Nc1cc(=O)[n-]c(CCNS(=O)(=O)CC2CCCC2)n1 ZINC000827582919 758869178 /nfs/dbraw/zinc/86/91/78/758869178.db2.gz MTDJROLCSSXIAN-UHFFFAOYSA-N -1 3 300.384 0.417 50 0 DCAAHM C[C@H](CCO)[N-]S(=O)(=O)c1ccc(Br)cn1 ZINC000095441204 185366341 /nfs/dbraw/zinc/36/63/41/185366341.db2.gz YMQUATIMYGVLMI-SSDOTTSWSA-N -1 3 309.185 0.893 50 0 DCAAHM COc1ccc(Br)cc1NC([O-])=NOCC(N)=O ZINC000095460907 185370907 /nfs/dbraw/zinc/37/09/07/185370907.db2.gz KCASMCDXJDCBJU-UHFFFAOYSA-N -1 3 318.127 0.996 50 0 DCAAHM COc1ccc(Br)cc1NC(=O)[N-]OCC(N)=O ZINC000095460907 185370908 /nfs/dbraw/zinc/37/09/08/185370908.db2.gz KCASMCDXJDCBJU-UHFFFAOYSA-N -1 3 318.127 0.996 50 0 DCAAHM Cc1cc2n(CC[N-]S(=O)(=O)c3cn(C)c(C)n3)ccn2n1 ZINC000225580453 186280037 /nfs/dbraw/zinc/28/00/37/186280037.db2.gz HRWQVEBMTOQAKM-UHFFFAOYSA-N -1 3 322.394 0.465 50 0 DCAAHM CC(C)OCCS(=O)(=O)[N-]CC(=O)N(C)c1ccccc1 ZINC000072311357 191119374 /nfs/dbraw/zinc/11/93/74/191119374.db2.gz JHLIBYFTVVCHAI-UHFFFAOYSA-N -1 3 314.407 0.994 50 0 DCAAHM CCOC(=O)C(O)(C(=O)OCC)C1=C([O-])c2ccccc2C1 ZINC000004324252 181098226 /nfs/dbraw/zinc/09/82/26/181098226.db2.gz OTQQSTUGEMBGOU-GFCCVEGCSA-N -1 3 306.314 0.899 50 0 DCAAHM CCOC([O-])=NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000005183533 181214606 /nfs/dbraw/zinc/21/46/06/181214606.db2.gz BLVFAKCRGNWTOK-UHFFFAOYSA-N -1 3 319.273 0.353 50 0 DCAAHM CCOC(=O)[N-]C(=O)COC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000005183533 181214608 /nfs/dbraw/zinc/21/46/08/181214608.db2.gz BLVFAKCRGNWTOK-UHFFFAOYSA-N -1 3 319.273 0.353 50 0 DCAAHM CCOC(=O)CN(Cc1nc2c(cnn2C)c(=O)[n-]1)CC1CC1 ZINC000065403218 184337170 /nfs/dbraw/zinc/33/71/70/184337170.db2.gz WWUMFFGAACYCIA-UHFFFAOYSA-N -1 3 319.365 0.432 50 0 DCAAHM Cc1nc(CCNC(=O)[C@H]2CC(=O)N(CC(C)C)C2)cc(=O)[n-]1 ZINC000065530616 184361076 /nfs/dbraw/zinc/36/10/76/184361076.db2.gz NDLULEDPWZXUNI-LBPRGKRZSA-N -1 3 320.393 0.242 50 0 DCAAHM CC(C)n1cc(C(=O)[O-])c(=O)c(C(=O)N2CCCNCC2)c1 ZINC000426493278 257248804 /nfs/dbraw/zinc/24/88/04/257248804.db2.gz SXPXVDQUGFUJQW-UHFFFAOYSA-N -1 3 307.350 0.563 50 0 DCAAHM O=C(CCn1nnc2ccccc2c1=O)Nc1ncccc1[O-] ZINC000009339054 395685237 /nfs/dbraw/zinc/68/52/37/395685237.db2.gz VUYFIRRSGYIMSB-UHFFFAOYSA-N -1 3 311.301 0.921 50 0 DCAAHM CCN(CC)c1ncccc1CNC(=O)CN1CC(=O)[N-]C1=O ZINC000012572730 395687857 /nfs/dbraw/zinc/68/78/57/395687857.db2.gz HKHSHJVAGVZHMX-UHFFFAOYSA-N -1 3 319.365 0.096 50 0 DCAAHM CC[C@H]([N-]S(=O)(=O)c1cc(C(N)=O)cs1)C1CC(O)C1 ZINC000220562413 395848474 /nfs/dbraw/zinc/84/84/74/395848474.db2.gz ZMPSBNDSLDZMBG-GDRRJGKNSA-N -1 3 318.420 0.675 50 0 DCAAHM COC[C@@H](NC(=O)c1ccc2n[n-]nc2c1)c1ccnn1C ZINC000223036764 395853705 /nfs/dbraw/zinc/85/37/05/395853705.db2.gz HZXIEAQXIRNGHL-GFCCVEGCSA-N -1 3 300.322 0.809 50 0 DCAAHM Cc1noc(C)c1CCC(=O)N1CC[C@H](n2c([O-])coc2=O)C1 ZINC000225701396 395862258 /nfs/dbraw/zinc/86/22/58/395862258.db2.gz JGRHUVWXXFNFHG-NSHDSACASA-N -1 3 321.333 0.804 50 0 DCAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCO[C@@H](Cn3cccn3)C2)on1 ZINC000229503009 395874489 /nfs/dbraw/zinc/87/44/89/395874489.db2.gz FEMMLUGHSVHJFN-QWHCGFSZSA-N -1 3 319.365 0.908 50 0 DCAAHM CCc1nnc(CN(C)Cc2nc3c(cnn3C)c(=O)[n-]2)o1 ZINC000253536365 396029542 /nfs/dbraw/zinc/02/95/42/396029542.db2.gz ORCLMSMJDVZBFU-UHFFFAOYSA-N -1 3 303.326 0.646 50 0 DCAAHM Cn1ncc2c1nc(CN(CCO)Cc1nccs1)[n-]c2=O ZINC000253536445 396029644 /nfs/dbraw/zinc/02/96/44/396029644.db2.gz FWAVGYUSTNWQGO-UHFFFAOYSA-N -1 3 320.378 0.520 50 0 DCAAHM CC[C@H](C)[C@H]([N-]S(C)(=O)=O)C(=O)N=c1sccn1C ZINC000254855627 396032326 /nfs/dbraw/zinc/03/23/26/396032326.db2.gz UFFDOITUDDMWBK-IUCAKERBSA-N -1 3 305.425 0.478 50 0 DCAAHM CN1CCN(C(=O)CCc2n[nH]c3c2CCCC3)C[C@H]1C(=O)[O-] ZINC000067871738 396036940 /nfs/dbraw/zinc/03/69/40/396036940.db2.gz LTBKSKYMSWGZHK-AWEZNQCLSA-N -1 3 320.393 0.448 50 0 DCAAHM CN1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)[O-])CC1 ZINC000071280381 396112131 /nfs/dbraw/zinc/11/21/31/396112131.db2.gz ISIHODBILGVKTA-HNNXBMFYSA-N -1 3 319.405 0.641 50 0 DCAAHM O=C(c1ncccc1[O-])N1CCN([C@@H]2CN3CCC2CC3)CC1 ZINC000077287350 396217133 /nfs/dbraw/zinc/21/71/33/396217133.db2.gz NQFHXNNIFXWDNH-CQSZACIVSA-N -1 3 316.405 0.639 50 0 DCAAHM O=C(c1cccs1)N1CCC(NCc2n[nH]c(=O)[n-]2)CC1 ZINC000584884563 396631624 /nfs/dbraw/zinc/63/16/24/396631624.db2.gz DCPLTUAMVRWAMG-UHFFFAOYSA-N -1 3 307.379 0.966 50 0 DCAAHM Cc1noc(C)c1CCC(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000584898305 396635473 /nfs/dbraw/zinc/63/54/73/396635473.db2.gz QILPQFAWBMZQJJ-UHFFFAOYSA-N -1 3 305.338 0.661 50 0 DCAAHM Cc1ccc(Cn2c(=O)[n-]c3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005442899 415134852 /nfs/dbraw/zinc/13/48/52/415134852.db2.gz CRINLIITPJQNAH-UHFFFAOYSA-N -1 3 300.318 0.496 50 0 DCAAHM 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DAOZRIMHJKOTOH-JGVFFNPUSA-N -1 3 319.408 0.349 50 0 DCAAHM C[C@H](C(=O)NC1CCCCC1)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000241719924 416330250 /nfs/dbraw/zinc/33/02/50/416330250.db2.gz QQUCQCWQLFPQTP-ZYHUDNBSSA-N -1 3 308.382 0.060 50 0 DCAAHM CC[C@H]1CCCCN1S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O ZINC000000092860 288198735 /nfs/dbraw/zinc/19/87/35/288198735.db2.gz HCGDXVQCAGBSQS-VIFPVBQESA-N -1 3 301.368 0.325 50 0 DCAAHM C[C@@H]1c2ccccc2O[C@H]1C(=O)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1 ZINC000095409804 289086339 /nfs/dbraw/zinc/08/63/39/289086339.db2.gz WYHIIXVIQALZBS-SUZMYJTESA-N -1 3 315.329 0.314 50 0 DCAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N1CC(Oc2ccccc2)C1 ZINC000216032328 545938938 /nfs/dbraw/zinc/93/89/38/545938938.db2.gz MRYNIZYZDLWVQB-LBPRGKRZSA-N -1 3 303.318 0.264 50 0 DCAAHM Cn1cc(S(=O)(=O)N2CCC[C@@H](c3cc(=O)[n-]cn3)C2)cn1 ZINC000670464160 547099003 /nfs/dbraw/zinc/09/90/03/547099003.db2.gz SHBFHUXXSZDSEB-SNVBAGLBSA-N -1 3 323.378 0.484 50 0 DCAAHM Cc1cc(C[C@@H]2CN(Cc3c[nH]nc3C(=O)[O-])C[C@@H]2O)n[nH]1 ZINC001529168010 1014511856 /nfs/dbraw/zinc/51/18/56/1014511856.db2.gz VFJVQQXXHQVCSH-SKDRFNHKSA-N -1 3 305.338 0.175 50 0 DCAAHM Cc1cc(C[C@@H]2CN(Cc3c[nH]nc3C(=O)[O-])C[C@@H]2O)[nH]n1 ZINC001529168010 1014511865 /nfs/dbraw/zinc/51/18/65/1014511865.db2.gz VFJVQQXXHQVCSH-SKDRFNHKSA-N -1 3 305.338 0.175 50 0 DCAAHM Cc1cc(C(=O)N2CCc3c(nc(N(C)C)[n-]c3=O)C2)[nH]n1 ZINC000072151081 191056234 /nfs/dbraw/zinc/05/62/34/191056234.db2.gz NAPGMGMLCMQBDK-UHFFFAOYSA-N -1 3 302.338 0.066 50 0 DCAAHM Cc1cc(C(=O)N2CCc3c(nc(N(C)C)[n-]c3=O)C2)n[nH]1 ZINC000072151081 191056235 /nfs/dbraw/zinc/05/62/35/191056235.db2.gz NAPGMGMLCMQBDK-UHFFFAOYSA-N -1 3 302.338 0.066 50 0 DCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCC[C@@H](c2nccs2)C1 ZINC000072273460 191095587 /nfs/dbraw/zinc/09/55/87/191095587.db2.gz ILTQQNPZSCIRSI-NXEZZACHSA-N -1 3 322.390 0.837 50 0 DCAAHM CCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072324580 191123352 /nfs/dbraw/zinc/12/33/52/191123352.db2.gz HJGKCHPONZSXHS-LLVKDONJSA-N -1 3 322.317 0.656 50 0 biogenic DCAAHM O=C(CSc1nc2nncc-2c(O)[n-]1)NC[C@H]1CCCO1 ZINC000004249672 181087771 /nfs/dbraw/zinc/08/77/71/181087771.db2.gz JSUSWHCNPHNTQC-SSDOTTSWSA-N -1 3 309.351 0.446 50 0 DCAAHM CC(C)[C@@H]1CN(CC(=O)NCc2ccccn2)C[C@H]1C(=O)[O-] ZINC000091548104 193071786 /nfs/dbraw/zinc/07/17/86/193071786.db2.gz PJOVVBDNYGQWBM-UONOGXRCSA-N -1 3 305.378 0.986 50 0 DCAAHM CC(C)c1nc(CCNC(=O)C[C@H]2NC(=O)[N-]C2=O)cs1 ZINC000216306345 201488391 /nfs/dbraw/zinc/48/83/91/201488391.db2.gz ICDXIYFDQDUBTG-SECBINFHSA-N -1 3 310.379 0.523 50 0 DCAAHM Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cn(C)c(=O)[n-]c2=O)c1 ZINC000221255038 201585746 /nfs/dbraw/zinc/58/57/46/201585746.db2.gz OHTWTZXRYKTBRF-LLVKDONJSA-N -1 3 316.361 0.480 50 0 DCAAHM CCOC(=O)N1CCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000021866807 182294704 /nfs/dbraw/zinc/29/47/04/182294704.db2.gz YXTSZUYWVNTQNL-UHFFFAOYSA-N -1 3 303.322 0.872 50 0 DCAAHM C[C@H](CN1CCOCC1)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000040528158 183093470 /nfs/dbraw/zinc/09/34/70/183093470.db2.gz VGRLCBFNZGPVSF-SNVBAGLBSA-N -1 3 320.361 0.964 50 0 DCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N[C@@H]1CCSc2ccccc21 ZINC000042814303 183312369 /nfs/dbraw/zinc/31/23/69/183312369.db2.gz GMHJZZNWPVUCGZ-ZJUUUORDSA-N -1 3 305.359 0.938 50 0 DCAAHM Cc1cc(=O)[n-]c(NCCNC(=O)CN2CCCCCC2)n1 ZINC000065494220 184355127 /nfs/dbraw/zinc/35/51/27/184355127.db2.gz NJJVBHQSSPUHAJ-UHFFFAOYSA-N -1 3 307.398 0.482 50 0 DCAAHM CC(C)C[C@@H](NC(=O)[C@H](O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000011592555 395686633 /nfs/dbraw/zinc/68/66/33/395686633.db2.gz VGGGPCQERPFHOB-BFHYXJOUSA-N -1 3 308.378 0.533 50 0 DCAAHM NC(=O)NC(=O)CCN1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000014242134 395689536 /nfs/dbraw/zinc/68/95/36/395689536.db2.gz FLLWVGFHDUADHD-UHFFFAOYSA-N -1 3 319.361 0.872 50 0 DCAAHM [NH3+][C@@H](Cc1ccc([O-])c(I)c1)C(=O)[O-] ZINC000000001575 395679683 /nfs/dbraw/zinc/67/96/83/395679683.db2.gz UQTZMGFTRHFAAM-ZETCQYMHSA-N -1 3 307.087 0.951 50 0 endogenous,in-man DCAAHM COc1ccc(NC(=O)CSc2cnnc(=O)[n-]2)cc1OC ZINC000031773886 395708182 /nfs/dbraw/zinc/70/81/82/395708182.db2.gz OFRDDSYJWFILEB-UHFFFAOYSA-N -1 3 322.346 0.913 50 0 DCAAHM O=c1c([N-]S(=O)(=O)c2c[nH]cn2)cccn1CC(F)(F)F ZINC000089103118 395708562 /nfs/dbraw/zinc/70/85/62/395708562.db2.gz FIJHYDHIBWCPPB-UHFFFAOYSA-N -1 3 322.268 0.935 50 0 DCAAHM O=C(N[C@H]1CCS(=O)(=O)C1)c1c[n-]c2ccccc2c1=O ZINC000032977430 395715176 /nfs/dbraw/zinc/71/51/76/395715176.db2.gz KTGUQIPJSTUZDS-VIFPVBQESA-N -1 3 306.343 0.445 50 0 DCAAHM O=C(CCn1cncn1)NCCCNC(=O)c1cccc([O-])c1 ZINC000102471571 395770241 /nfs/dbraw/zinc/77/02/41/395770241.db2.gz DMSZFKHRJJMCDR-UHFFFAOYSA-N -1 3 317.349 0.310 50 0 DCAAHM Cc1nc(S(=O)(=O)[N-]Cc2c3c(nn2C)CCC3)cn1C ZINC000225819413 395863978 /nfs/dbraw/zinc/86/39/78/395863978.db2.gz SFPKBFWFPOAQME-UHFFFAOYSA-N -1 3 309.395 0.429 50 0 DCAAHM Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000063868718 395983485 /nfs/dbraw/zinc/98/34/85/395983485.db2.gz AIJMVECTSQSVHU-SNVBAGLBSA-N -1 3 302.334 0.882 50 0 DCAAHM O=S(=O)([N-]C[C@H]1CN2CCC[C@H]2CO1)c1cccs1 ZINC000064345385 395986711 /nfs/dbraw/zinc/98/67/11/395986711.db2.gz XKFSGPAPYXTYEO-QWRGUYRKSA-N -1 3 302.421 0.890 50 0 DCAAHM Cn1nccc1CCC(=O)N[C@H]1C[C@H](c2cc(=O)[n-]cn2)C1 ZINC000253535358 396029734 /nfs/dbraw/zinc/02/97/34/396029734.db2.gz MTDOEHHWENWSGL-XYPYZODXSA-N -1 3 301.350 0.911 50 0 DCAAHM Cc1cc(N2CCC[C@@H](Cn3cc(C(=O)[O-])nn3)C2)nc(N)n1 ZINC000067642641 396029801 /nfs/dbraw/zinc/02/98/01/396029801.db2.gz GOZILLXNBKJXCA-SNVBAGLBSA-N -1 3 317.353 0.574 50 0 DCAAHM CC(=O)N1CCC(C(=O)NCCNc2nc(C)cc(=O)[n-]2)CC1 ZINC000253536710 396030787 /nfs/dbraw/zinc/03/07/87/396030787.db2.gz LQCLWVICFUEPQT-UHFFFAOYSA-N -1 3 321.381 0.277 50 0 DCAAHM CN1CCN([C@H]2CN(Cc3ccccc3C(=O)[O-])C[C@@H]2O)CC1 ZINC000067872247 396037360 /nfs/dbraw/zinc/03/73/60/396037360.db2.gz RMAFBCTXNSXYJS-HOTGVXAUSA-N -1 3 319.405 0.177 50 0 DCAAHM CCNC(=O)N[C@H]1CN(C(=O)c2ccccc2[O-])C[C@@H]1OC ZINC000071898215 396124300 /nfs/dbraw/zinc/12/43/00/396124300.db2.gz FASBFPFRRRJCDZ-AAEUAGOBSA-N -1 3 307.350 0.551 50 0 DCAAHM CCc1ccc(CC(=O)N2CC[C@@]3(C2)NC(=O)[N-]C3=O)cc1 ZINC000072295691 396130025 /nfs/dbraw/zinc/13/00/25/396130025.db2.gz LFHFEQPCKCWHDX-INIZCTEOSA-N -1 3 301.346 0.602 50 0 DCAAHM O=c1cc(Cn2cc(Cl)c(=O)[n-]c2=O)nc2ccccn12 ZINC000076092695 396196610 /nfs/dbraw/zinc/19/66/10/396196610.db2.gz KDSMGARLFPTWHN-UHFFFAOYSA-N -1 3 304.693 0.246 50 0 DCAAHM Nc1cc(=O)[n-]c(CCNC(=O)CN2CCCCCCC2)n1 ZINC000584894611 396635013 /nfs/dbraw/zinc/63/50/13/396635013.db2.gz RXDMUYHLPIVZBQ-UHFFFAOYSA-N -1 3 307.398 0.689 50 0 DCAAHM Cn1c(=O)[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000020412353 415155192 /nfs/dbraw/zinc/15/51/92/415155192.db2.gz WXNNBDUPPXJWHN-CYBMUJFWSA-N -1 3 312.329 0.496 50 0 biogenic DCAAHM Cn1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020412353 415155198 /nfs/dbraw/zinc/15/51/98/415155198.db2.gz WXNNBDUPPXJWHN-CYBMUJFWSA-N -1 3 312.329 0.496 50 0 biogenic DCAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000044709524 415224360 /nfs/dbraw/zinc/22/43/60/415224360.db2.gz SGOLMBGXUZZXPI-VXGBXAGGSA-N -1 3 321.308 0.324 50 0 DCAAHM CN1CCN(C)[C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095957605 415569594 /nfs/dbraw/zinc/56/95/94/415569594.db2.gz DOPVMDNHIJQCKE-SECBINFHSA-N -1 3 323.871 0.926 50 0 DCAAHM O=C([O-])CCn1cc(CN2C[C@H](O)[C@@H](N3CCCCC3)C2)cn1 ZINC000097772951 415589120 /nfs/dbraw/zinc/58/91/20/415589120.db2.gz DRNCFLIGVVEWBO-GJZGRUSLSA-N -1 3 322.409 0.389 50 0 DCAAHM CC(=O)N1CCCC[C@H]1C(=O)NCCc1nc(C)cc(=O)[n-]1 ZINC000299763233 416065737 /nfs/dbraw/zinc/06/57/37/416065737.db2.gz PQRIZPFLTORWJN-LBPRGKRZSA-N -1 3 306.366 0.550 50 0 DCAAHM CC(=O)N1CCCC[C@@H]1C(=O)NCCc1nc(C)cc(=O)[n-]1 ZINC000299763230 416065801 /nfs/dbraw/zinc/06/58/01/416065801.db2.gz PQRIZPFLTORWJN-GFCCVEGCSA-N -1 3 306.366 0.550 50 0 DCAAHM O=C(N[C@H]1C[C@H](c2cc(N3CCCC3)ncn2)C1)c1c[n-]nn1 ZINC000244626821 416330445 /nfs/dbraw/zinc/33/04/45/416330445.db2.gz FTJBSDPOKNMEBB-XYPYZODXSA-N -1 3 313.365 0.871 50 0 DCAAHM O=C(N[C@H]1C[C@H](c2cc(N3CCCC3)ncn2)C1)c1cnn[n-]1 ZINC000244626821 416330446 /nfs/dbraw/zinc/33/04/46/416330446.db2.gz FTJBSDPOKNMEBB-XYPYZODXSA-N -1 3 313.365 0.871 50 0 DCAAHM O=C(N[C@H]1C[C@H](c2cc(N3CCCC3)ncn2)C1)c1cn[n-]n1 ZINC000244626821 416330447 /nfs/dbraw/zinc/33/04/47/416330447.db2.gz FTJBSDPOKNMEBB-XYPYZODXSA-N -1 3 313.365 0.871 50 0 DCAAHM COc1cccc(CC[N-]S(=O)(=O)c2cn(C)c(C)n2)n1 ZINC000441547646 416676227 /nfs/dbraw/zinc/67/62/27/416676227.db2.gz QSUXJFNGHDGHCQ-UHFFFAOYSA-N -1 3 310.379 0.653 50 0 DCAAHM CCc1nc(S(=O)(=O)[N-]CC2(Cn3ccnc3)CC2)c[nH]1 ZINC000534579026 334288682 /nfs/dbraw/zinc/28/86/82/334288682.db2.gz DLCFHKKMMNQTKH-UHFFFAOYSA-N -1 3 309.395 0.927 50 0 DCAAHM Cc1ccccc1OC[C@H](O)C(=O)NCc1cc(=O)[n-]c(C)n1 ZINC000952973349 685599994 /nfs/dbraw/zinc/59/99/94/685599994.db2.gz XARQCADEENLQBG-ZDUSSCGKSA-N -1 3 317.345 0.855 50 0 DCAAHM Cc1nn(C)c(C)c1CCC(=O)NCCc1nc(N)cc(=O)[n-]1 ZINC000827820448 758886211 /nfs/dbraw/zinc/88/62/11/758886211.db2.gz OTVNTUNCPDOPBO-UHFFFAOYSA-N -1 3 318.381 0.406 50 0 DCAAHM Cc1cc(=O)[n-]c(CCNC(=O)[C@H]2COc3ccccc3C2)n1 ZINC000095497777 185374311 /nfs/dbraw/zinc/37/43/11/185374311.db2.gz MTOUGKCFWUYHRL-CYBMUJFWSA-N -1 3 313.357 0.988 50 0 DCAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCN(c3cnccn3)CC2)on1 ZINC000096839890 185389094 /nfs/dbraw/zinc/38/90/94/185389094.db2.gz QWOGZCPBNMRUHR-LBPRGKRZSA-N -1 3 316.365 0.922 50 0 DCAAHM C[C@@H](C(=O)[O-])N1CCN(CCNC(=O)c2ccccc2F)CC1 ZINC000237507341 186299155 /nfs/dbraw/zinc/29/91/55/186299155.db2.gz UIVPIVVHMJKBQO-LBPRGKRZSA-N -1 3 323.368 0.646 50 0 DCAAHM Cc1ncc2c(c1CNC(=O)CCc1cc(=O)[n-]o1)CCNC2 ZINC000072458873 191172710 /nfs/dbraw/zinc/17/27/10/191172710.db2.gz BLWMUDJCCHZLOD-UHFFFAOYSA-N -1 3 316.361 0.978 50 0 DCAAHM CCc1c(C)nn(CCNC(=O)CC[C@H]2NC(=O)[N-]C2=O)c1C ZINC000091754819 193102307 /nfs/dbraw/zinc/10/23/07/193102307.db2.gz GJVWBUDPHKINET-GFCCVEGCSA-N -1 3 321.381 0.167 50 0 DCAAHM CCCn1nc(C)c(CNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)c1C ZINC000091770529 193104732 /nfs/dbraw/zinc/10/47/32/193104732.db2.gz DJWIYUKOMQQLPJ-LBPRGKRZSA-N -1 3 321.381 0.514 50 0 DCAAHM CCOc1ncccc1CNC(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000091944001 193130223 /nfs/dbraw/zinc/13/02/23/193130223.db2.gz HNELGMSXBYEHJG-JTQLQIEISA-N -1 3 306.322 0.085 50 0 DCAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCC(c2ccncc2)CC1 ZINC000092078891 193155414 /nfs/dbraw/zinc/15/54/14/193155414.db2.gz WCVYSHCICQSHJB-CYBMUJFWSA-N -1 3 316.361 0.776 50 0 DCAAHM COc1ccc(C)cc1CCNC(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000030912819 182602359 /nfs/dbraw/zinc/60/23/59/182602359.db2.gz BIXNSCRFJJVCOB-GFCCVEGCSA-N -1 3 319.361 0.651 50 0 DCAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)NCCCn1cnc2ccccc21 ZINC000042817214 183311845 /nfs/dbraw/zinc/31/18/45/183311845.db2.gz WXFKMWQPVFBUQM-NSHDSACASA-N -1 3 315.333 0.141 50 0 DCAAHM CCCN(CC(=O)OCC)Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000065415519 184340559 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COc1ccc(-n2c(Cn3ccnc3)n[n-]c2=O)cc1OC ZINC000065376324 184331277 /nfs/dbraw/zinc/33/12/77/184331277.db2.gz QZQGQCAWQAAVSL-UHFFFAOYSA-N -1 3 301.306 0.823 50 0 DCAAHM NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000010612700 395686195 /nfs/dbraw/zinc/68/61/95/395686195.db2.gz VSWSYPYMKADKCO-UHFFFAOYSA-N -1 3 301.331 0.686 50 0 DCAAHM C[C@@H]1CN(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)CCO1 ZINC000029986668 395701400 /nfs/dbraw/zinc/70/14/00/395701400.db2.gz HDTUFJONUYRVPL-LLVKDONJSA-N -1 3 317.345 0.740 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-][C@H]2CCN3CCCC[C@H]23)c1Cl ZINC000037990619 395730620 /nfs/dbraw/zinc/73/06/20/395730620.db2.gz BLQLLSFHFUGJSY-VHSXEESVSA-N -1 3 318.830 0.979 50 0 DCAAHM CN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)c1cccc(=O)[nH]1 ZINC000221431215 395851164 /nfs/dbraw/zinc/85/11/64/395851164.db2.gz ZODXIIYNRWHPDF-UHFFFAOYSA-N -1 3 310.317 0.827 50 0 DCAAHM CN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)c1cccc(=O)[nH]1 ZINC000221431215 395851168 /nfs/dbraw/zinc/85/11/68/395851168.db2.gz 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0.625 50 0 DCAAHM C[C@@H]1C[C@H]1CNC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000032383544 395710719 /nfs/dbraw/zinc/71/07/19/395710719.db2.gz BUNRFIDJSJSPNW-MNOVXSKESA-N -1 3 301.346 0.852 50 0 DCAAHM CO[N-]C(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1 ZINC000036728690 395724309 /nfs/dbraw/zinc/72/43/09/395724309.db2.gz DLWVKCRBAMNBQX-SNVBAGLBSA-N -1 3 317.367 0.370 50 0 DCAAHM O=S(=O)([N-]C[C@H]1CCS(=O)(=O)C1)c1ccccc1F ZINC000037982259 395729829 /nfs/dbraw/zinc/72/98/29/395729829.db2.gz LLTPLRJWMRWOGF-SECBINFHSA-N -1 3 307.368 0.539 50 0 DCAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCC[C@H]1Cc1ccccc1 ZINC000042910387 395750409 /nfs/dbraw/zinc/75/04/09/395750409.db2.gz HBCJXRJZIZWSLD-QWHCGFSZSA-N -1 3 301.346 0.818 50 0 DCAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)NCc1ccc(-n2ccnc2)cc1 ZINC000097990087 395761508 /nfs/dbraw/zinc/76/15/08/395761508.db2.gz RGBDDWMVCYXGLK-GFCCVEGCSA-N -1 3 313.317 0.087 50 0 DCAAHM CC(C)c1nccn1CCCNC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000221453827 395851349 /nfs/dbraw/zinc/85/13/49/395851349.db2.gz YCLIJJDEJFKMLG-JTQLQIEISA-N -1 3 307.354 0.111 50 0 DCAAHM CCN1CCN(C(=O)c2cc(C(C)(C)C)nc(=O)[n-]2)[C@H](C)C1=O ZINC000222398468 395852609 /nfs/dbraw/zinc/85/26/09/395852609.db2.gz QOOJZHGFYXQNMJ-SNVBAGLBSA-N -1 3 320.393 0.760 50 0 DCAAHM CC(C)CN(Cc1ccccn1)C(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000055270341 395915405 /nfs/dbraw/zinc/91/54/05/395915405.db2.gz FFVRMHCCBCITBL-LBPRGKRZSA-N -1 3 304.350 0.664 50 0 DCAAHM COc1cc(NC2CCN(c3cc(=O)[n-]c(N)n3)CC2)ncn1 ZINC000065398577 395993296 /nfs/dbraw/zinc/99/32/96/395993296.db2.gz DGLSPUXXRMFWSX-UHFFFAOYSA-N -1 3 317.353 0.232 50 0 DCAAHM O=C(Cc1cnc[n-]c1=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000253535262 396029602 /nfs/dbraw/zinc/02/96/02/396029602.db2.gz JMAJIQKUKPVGEZ-NVBFEUDRSA-N -1 3 314.345 0.748 50 0 DCAAHM Cc1ccc(S(=O)(=O)[N-]CCCNS(C)(=O)=O)c(F)c1 ZINC000069705567 396087992 /nfs/dbraw/zinc/08/79/92/396087992.db2.gz CMPZEFNRFAOZOM-UHFFFAOYSA-N -1 3 324.399 0.352 50 0 DCAAHM Cc1cccc(CCC(=O)N2CC[C@@]3(C2)NC(=O)[N-]C3=O)c1 ZINC000072290722 396129847 /nfs/dbraw/zinc/12/98/47/396129847.db2.gz DEQGEIQJLPDRSN-INIZCTEOSA-N -1 3 301.346 0.738 50 0 DCAAHM Cc1cc(=O)[n-]c(NCCNC(=O)c2cnn(C(C)C)c2)n1 ZINC000077356560 396219212 /nfs/dbraw/zinc/21/92/12/396219212.db2.gz KUXGSEIBCAWGLG-UHFFFAOYSA-N -1 3 304.354 0.698 50 0 DCAAHM CC(C)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)CC1 ZINC000003882700 415128143 /nfs/dbraw/zinc/12/81/43/415128143.db2.gz WPMPUQODTSAUIV-VMUDFCTBSA-N -1 3 320.389 0.726 50 0 DCAAHM O=C([O-])c1ccc(F)c(S(=O)(=O)N2CCCNCC2)c1 ZINC000048823071 415301096 /nfs/dbraw/zinc/30/10/96/415301096.db2.gz CPHIFODNBZQFER-UHFFFAOYSA-N -1 3 302.327 0.508 50 0 DCAAHM CC[NH+]1CCC(CC(=O)NCCc2nc([O-])cc(=O)[n-]2)CC1 ZINC000095366350 415553099 /nfs/dbraw/zinc/55/30/99/415553099.db2.gz ZGVDQJWPDVJVID-UHFFFAOYSA-N -1 3 308.382 0.256 50 0 DCAAHM CNC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000095953215 415562098 /nfs/dbraw/zinc/56/20/98/415562098.db2.gz VFEUAXVRCLGEAZ-JTQLQIEISA-N -1 3 303.384 0.730 50 0 DCAAHM Cc1nn(C)c(C(=O)N(CCN(C)C)CC(=O)[O-])c1Cl ZINC000299788592 416070283 /nfs/dbraw/zinc/07/02/83/416070283.db2.gz VIWUPWAKWNLORU-UHFFFAOYSA-N -1 3 302.762 0.470 50 0 DCAAHM Cn1cccc(C(=O)N2CCC[C@H](c3cc(=O)[n-]cn3)C2)c1=O ZINC000215377450 416327188 /nfs/dbraw/zinc/32/71/88/416327188.db2.gz JROPSEYMMYRYOG-NSHDSACASA-N -1 3 314.345 0.488 50 0 DCAAHM CC1(C)Cc2cc(CNC(=O)C[C@H]3NC(=O)[N-]C3=O)ccc2O1 ZINC000216070274 416327416 /nfs/dbraw/zinc/32/74/16/416327416.db2.gz HZSVJVNVONKDSH-LLVKDONJSA-N -1 3 317.345 0.614 50 0 DCAAHM COC(=O)c1ncsc1S(=O)(=O)[N-][C@H]1CCCN[C@@H]1C ZINC000239882227 416329910 /nfs/dbraw/zinc/32/99/10/416329910.db2.gz DAOZRIMHJKOTOH-SFYZADRCSA-N -1 3 319.408 0.349 50 0 DCAAHM CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)[O-])CC1 ZINC000004060979 279174819 /nfs/dbraw/zinc/17/48/19/279174819.db2.gz HOFBKIOPHRQWQM-JQWIXIFHSA-N -1 3 313.398 0.188 50 0 biogenic DCAAHM CC(C(=O)N1CCc2ccccc2[C@@H]1C(=O)[O-])S(C)(=O)=O ZINC000135178855 298089524 /nfs/dbraw/zinc/08/95/24/298089524.db2.gz KMFFTNXHWDHDAO-BXKDBHETSA-N -1 3 311.359 0.630 50 0 DCAAHM C[C@H](CNS(=O)(=O)C1CC1)NCc1ccc(C(=O)[O-])cc1 ZINC000534651129 334312070 /nfs/dbraw/zinc/31/20/70/334312070.db2.gz FFGKZDIOZGBZNS-SNVBAGLBSA-N -1 3 312.391 0.945 50 0 DCAAHM CCOc1ccc(CN2C[C@@H](C(=O)NC)CC[C@H]2C(=O)[O-])nc1 ZINC000685940274 548745483 /nfs/dbraw/zinc/74/54/83/548745483.db2.gz BSACXZAVHOJZBY-FZMZJTMJSA-N -1 3 321.377 0.892 50 0 DCAAHM C[C@H](C(=O)[O-])N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000237543842 202277439 /nfs/dbraw/zinc/27/74/39/202277439.db2.gz PMTWYNFIQLTFLP-MGPQQGTHSA-N -1 3 311.426 0.582 50 0 DCAAHM CCc1ccc(CN(C)C(=O)CC[C@@H]2NC(=O)[N-]C2=O)nc1 ZINC000091725974 193098121 /nfs/dbraw/zinc/09/81/21/193098121.db2.gz FNILMYVWRUVAQX-LBPRGKRZSA-N -1 3 304.350 0.591 50 0 DCAAHM COCCN(Cc1cccnc1)C(=O)c1cnc(C)[n-]c1=O ZINC000091906616 193125414 /nfs/dbraw/zinc/12/54/14/193125414.db2.gz ZGAGXEYVRKYXHE-UHFFFAOYSA-N -1 3 302.334 0.762 50 0 DCAAHM C[C@H](C(=O)Nc1nc(Cc2cccc(F)c2)n[n-]1)n1cncn1 ZINC000096500667 193673041 /nfs/dbraw/zinc/67/30/41/193673041.db2.gz QUDNVKBHJQBHOY-SECBINFHSA-N -1 3 315.312 0.748 50 0 DCAAHM C[C@@H](OC(=O)CC[C@@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccccc1 ZINC000019001593 182103182 /nfs/dbraw/zinc/10/31/82/182103182.db2.gz UUNWXPMOJTYZCF-KOLCDFICSA-N -1 3 319.317 0.545 50 0 DCAAHM Cc1cc2c(cnc3ncnn32)c(=O)n1[N-]C(=O)c1ccncc1 ZINC000038784036 183010338 /nfs/dbraw/zinc/01/03/38/183010338.db2.gz JSSOMGHAGGNVJG-UHFFFAOYSA-N -1 3 321.300 0.527 50 0 DCAAHM COC(=O)CCNC(=O)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000040287525 183052095 /nfs/dbraw/zinc/05/20/95/183052095.db2.gz BTPAOEHXZYDWKY-UHFFFAOYSA-N -1 3 300.698 0.663 50 0 DCAAHM CCOC(=O)C[C@@H]1CCCCN1C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000072408357 257270797 /nfs/dbraw/zinc/27/07/97/257270797.db2.gz UQAVJYDQVHCVHG-VIFPVBQESA-N -1 3 309.322 0.423 50 0 DCAAHM COc1ccc(NC(=O)Nc2c[nH]c(=O)[n-]c2=O)cc1OC ZINC000009607281 395685446 /nfs/dbraw/zinc/68/54/46/395685446.db2.gz ZAARJHUWQLRJDW-UHFFFAOYSA-N -1 3 306.278 0.724 50 0 DCAAHM O=C(c1ccc2c(c1)C(=O)[N-]C2=O)c1ccc2c(c1)C(=O)NC2=O ZINC000000056857 395679666 /nfs/dbraw/zinc/67/96/66/395679666.db2.gz PGLDTKTVHQZGNS-UHFFFAOYSA-N -1 3 320.260 0.685 50 0 DCAAHM Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1C ZINC000000224221 395680026 /nfs/dbraw/zinc/68/00/26/395680026.db2.gz OIPDBRKBBMEFDN-UHFFFAOYSA-N -1 3 309.347 0.789 50 0 DCAAHM O=C([O-])[C@@H](CC(=O)NCc1cccnc1)NCc1cccnc1 ZINC000000352271 395680324 /nfs/dbraw/zinc/68/03/24/395680324.db2.gz NSTBOEZGXFWMKG-CQSZACIVSA-N -1 3 314.345 0.726 50 0 DCAAHM NC(=O)C1CCN(C(=O)[C@H]2CC(c3ccccc3[O-])=NO2)CC1 ZINC000000815005 395680718 /nfs/dbraw/zinc/68/07/18/395680718.db2.gz GGIVGBOIBFVZBA-CQSZACIVSA-N -1 3 317.345 0.609 50 0 DCAAHM CN1C(=O)[N-][C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O ZINC000002378992 395681619 /nfs/dbraw/zinc/68/16/19/395681619.db2.gz NGNBPGQOTWPRCI-LLVKDONJSA-N -1 3 319.214 0.996 50 0 DCAAHM COc1ccc(C)cc1CCNC(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000030912817 395704796 /nfs/dbraw/zinc/70/47/96/395704796.db2.gz BIXNSCRFJJVCOB-LBPRGKRZSA-N -1 3 319.361 0.651 50 0 DCAAHM C[C@@H]1c2ccc(F)cc2CCN1C(=O)c1[nH]c(=O)[n-]c(=O)c1N ZINC000089941501 395716964 /nfs/dbraw/zinc/71/69/64/395716964.db2.gz LJFKXMVPHFZMOA-SSDOTTSWSA-N -1 3 318.308 0.956 50 0 DCAAHM O=C([O-])[C@H]1CN(C(=O)c2cn[nH]c2)CCN(C2CCOCC2)C1 ZINC000097657315 395760065 /nfs/dbraw/zinc/76/00/65/395760065.db2.gz YWWXWNSRCSQONQ-GFCCVEGCSA-N -1 3 322.365 0.047 50 0 DCAAHM CCO[C@H]1CN(C(=O)c2cc(CC(C)C)nc(=O)[n-]2)C[C@@H]1O ZINC000223619104 395855566 /nfs/dbraw/zinc/85/55/66/395855566.db2.gz ITMNQLKKFRBQTN-STQMWFEESA-N -1 3 309.366 0.190 50 0 DCAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCO[C@@H](Cn3cccn3)C2)on1 ZINC000229502998 395874700 /nfs/dbraw/zinc/87/47/00/395874700.db2.gz FEMMLUGHSVHJFN-CHWSQXEVSA-N -1 3 319.365 0.908 50 0 DCAAHM Cc1nn(C)c(C)c1CC(=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000053525756 395885539 /nfs/dbraw/zinc/88/55/39/395885539.db2.gz HQPKVDKRRCZNNZ-UHFFFAOYSA-N -1 3 311.349 0.820 50 0 DCAAHM Nc1nc([C@H]2C[C@@H](NC(=O)c3ccncc3F)C2)cc(=O)[n-]1 ZINC000253534811 396029826 /nfs/dbraw/zinc/02/98/26/396029826.db2.gz GQBJHVGJOQGREL-OCAPTIKFSA-N -1 3 303.297 0.975 50 0 DCAAHM Nc1nc(N2CCN(CCCc3cccnc3)CC2)cc(=O)[n-]1 ZINC000253537233 396030502 /nfs/dbraw/zinc/03/05/02/396030502.db2.gz GDMNSPGLYNHWDR-UHFFFAOYSA-N -1 3 314.393 0.914 50 0 DCAAHM CCCOC(=O)[C@@H]([N-]S(=O)(=O)c1cccs1)[C@H](C)O ZINC000071921349 396125307 /nfs/dbraw/zinc/12/53/07/396125307.db2.gz NSCRCESGDOWOKW-WPRPVWTQSA-N -1 3 307.393 0.729 50 0 DCAAHM O=C([C@@H]1C[C@H]1c1cccc(F)c1)N1CC[C@]2(C1)NC(=O)[N-]C2=O ZINC000072290681 396129807 /nfs/dbraw/zinc/12/98/07/396129807.db2.gz UVEFQZMCBGUGAU-HWWQOWPSSA-N -1 3 317.320 0.740 50 0 DCAAHM Cc1nc(C)c(CC(=O)N2CCN3C(=O)OC[C@@H]3C2)c(=O)[n-]1 ZINC000584895445 396634598 /nfs/dbraw/zinc/63/45/98/396634598.db2.gz KQQDBTNAOJUYDK-JTQLQIEISA-N -1 3 306.322 0.005 50 0 DCAAHM Cn1c(=O)[nH]c(=O)c2nc(CC(=O)c3ccco3)c(=O)[n-]c21 ZINC000585152427 396642219 /nfs/dbraw/zinc/64/22/19/396642219.db2.gz CPEYOGGDANMQHO-ALCCZGGFSA-N -1 3 302.246 0.372 50 0 DCAAHM Cn1c(=O)[nH]c(=O)c2nc(CC(=O)c3ccccn3)c(=O)[n-]c21 ZINC000585152504 396642240 /nfs/dbraw/zinc/64/22/40/396642240.db2.gz TZFVIZPZYPZGEO-TWGQIWQCSA-N -1 3 313.273 0.174 50 0 DCAAHM CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[n-]c3=S)[C@@H]2O1 ZINC000014766424 415151383 /nfs/dbraw/zinc/15/13/83/415151383.db2.gz YZPAYNHRIOAAHF-PEBGCTIMSA-N -1 3 300.336 0.316 50 0 DCAAHM CN(Cc1cccc2ncccc12)C(=O)Cc1c[nH]c(=O)[n-]c1=O ZINC000072454793 415415461 /nfs/dbraw/zinc/41/54/61/415415461.db2.gz PECDVPXCJHREEI-UHFFFAOYSA-N -1 3 324.340 0.813 50 0 DCAAHM CC(C)Cn1cnc(S(=O)(=O)[N-]C[C@@H]2CCC[C@@H]2O)c1 ZINC000095975517 415567973 /nfs/dbraw/zinc/56/79/73/415567973.db2.gz CZNYOEYZLMFFEF-RYUDHWBXSA-N -1 3 301.412 0.978 50 0 DCAAHM Cn1cnc(S(=O)(=O)[N-]C[C@](O)(c2ccccc2)C2CC2)c1 ZINC000096025982 415573445 /nfs/dbraw/zinc/57/34/45/415573445.db2.gz SUMUZEWLYLYKLG-HNNXBMFYSA-N -1 3 321.402 0.996 50 0 DCAAHM CN1C[C@H](NC(=O)Cc2noc3ccccc32)C[C@H]1C(=O)[O-] ZINC000299756414 416063774 /nfs/dbraw/zinc/06/37/74/416063774.db2.gz DSDHTZBKDGIWHR-SKDRFNHKSA-N -1 3 303.318 0.644 50 0 DCAAHM CC1(C)Cc2cc(CNC(=O)C[C@@H]3NC(=O)[N-]C3=O)ccc2O1 ZINC000216070318 416327519 /nfs/dbraw/zinc/32/75/19/416327519.db2.gz HZSVJVNVONKDSH-NSHDSACASA-N -1 3 317.345 0.614 50 0 DCAAHM CCCCNC(=O)[C@H](C)N1CC[C@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000585116195 416518450 /nfs/dbraw/zinc/51/84/50/416518450.db2.gz KTRCZNVLWYEIQB-QWRGUYRKSA-N -1 3 307.398 0.859 50 0 DCAAHM Cn1cc(C(=O)NCc2nnc(C(F)(F)F)[n-]2)ccc1=O ZINC000361022042 271171835 /nfs/dbraw/zinc/17/18/35/271171835.db2.gz DEAGWGWKEQUYJJ-UHFFFAOYSA-N -1 3 301.228 0.452 50 0 DCAAHM Cn1cc(C(=O)NCc2n[n-]c(C(F)(F)F)n2)ccc1=O ZINC000361022042 271171838 /nfs/dbraw/zinc/17/18/38/271171838.db2.gz DEAGWGWKEQUYJJ-UHFFFAOYSA-N -1 3 301.228 0.452 50 0 DCAAHM Cn1cc(C(=O)NCc2nc(C(F)(F)F)n[n-]2)ccc1=O ZINC000361022042 271171841 /nfs/dbraw/zinc/17/18/41/271171841.db2.gz DEAGWGWKEQUYJJ-UHFFFAOYSA-N -1 3 301.228 0.452 50 0 DCAAHM CN(C)CCN(C[C@H]1CCCO1)C(=O)c1[nH]cnc1C(=O)[O-] ZINC000097604321 289143564 /nfs/dbraw/zinc/14/35/64/289143564.db2.gz CTWMZDVMPHBMHA-SNVBAGLBSA-N -1 3 310.354 0.291 50 0 DCAAHM O=C([N-][C@H]1COC[C@H]1Oc1cn[nH]c1)C(F)(F)C1(O)CCC1 ZINC000685941756 548746968 /nfs/dbraw/zinc/74/69/68/548746968.db2.gz HZYLSUUMKNFHKI-VHSXEESVSA-N -1 3 317.292 0.222 50 0 DCAAHM COC(=O)c1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(=O)[nH]1 ZINC000585080796 766268171 /nfs/dbraw/zinc/26/81/71/766268171.db2.gz CYRONMBDKMEDDR-QMMMGPOBSA-N -1 3 316.335 0.495 50 0 DCAAHM CS(=O)(=O)[N-][C@@H]1COc2ccc(Br)cc2C1=O ZINC000585114568 766285063 /nfs/dbraw/zinc/28/50/63/766285063.db2.gz JWLPSBFVVNBFOU-MRVPVSSYSA-N -1 3 320.164 0.942 50 0 DCAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CC[C@@H]1c1ccc(F)cc1 ZINC000071714471 191011529 /nfs/dbraw/zinc/01/15/29/191011529.db2.gz UWBVOIZCXQDZJB-GFCCVEGCSA-N -1 3 303.293 0.718 50 0 DCAAHM CC(C)c1cc(C(=O)N2CCc3c(nc(N)[n-]c3=O)C2)on1 ZINC000071721348 191013309 /nfs/dbraw/zinc/01/33/09/191013309.db2.gz DIPPZYRWYJHWIO-UHFFFAOYSA-N -1 3 303.322 0.662 50 0 DCAAHM CCn1nc(C)c(CCNC(=O)c2cnc(C)[n-]c2=O)c1C ZINC000091616542 193079666 /nfs/dbraw/zinc/07/96/66/193079666.db2.gz NUNXLALUBLSTMQ-UHFFFAOYSA-N -1 3 303.366 0.884 50 0 DCAAHM CC(C)Cn1cncc1CNC(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000091678838 193090533 /nfs/dbraw/zinc/09/05/33/193090533.db2.gz WQWVFZJOFRYOIO-LLVKDONJSA-N -1 3 307.354 0.144 50 0 DCAAHM O=C([N-]n1ccc2c(cnc3ccnn32)c1=O)c1ccncc1 ZINC000040387596 183060030 /nfs/dbraw/zinc/06/00/30/183060030.db2.gz WGFMJCICQMGBBE-UHFFFAOYSA-N -1 3 306.285 0.823 50 0 DCAAHM CCOC(=O)CNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[n-]1 ZINC000057522174 184040956 /nfs/dbraw/zinc/04/09/56/184040956.db2.gz SRTDHARMALPLIH-UHFFFAOYSA-N -1 3 324.362 0.743 50 0 DCAAHM CN1C(=O)COc2ccc(C(=O)NCc3cc(=O)[n-]cn3)cc21 ZINC000426488542 257249630 /nfs/dbraw/zinc/24/96/30/257249630.db2.gz VEBBRYWTXVCUDF-UHFFFAOYSA-N -1 3 314.301 0.467 50 0 DCAAHM CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)[O-])CC1 ZINC000008971725 395685099 /nfs/dbraw/zinc/68/50/99/395685099.db2.gz HOFBKIOPHRQWQM-CMPLNLGQSA-N -1 3 313.398 0.188 50 0 DCAAHM O=C(C[N-]S(=O)(=O)c1ccc(F)c(F)c1)N1CCCC1 ZINC000014161761 395689240 /nfs/dbraw/zinc/68/92/40/395689240.db2.gz FEYFLNPZTQJNKV-UHFFFAOYSA-N -1 3 304.318 0.866 50 0 DCAAHM O=C([O-])c1ccc(N2C(=O)C[C@H](SC3=NCCN3)C2=O)cc1 ZINC000022033212 395691779 /nfs/dbraw/zinc/69/17/79/395691779.db2.gz CAGWOHVYYJHHCQ-JTQLQIEISA-N -1 3 319.342 0.709 50 0 DCAAHM COCc1cc(=O)[n-]c(N2CCN(c3ccccn3)CC2)n1 ZINC000022448371 395691861 /nfs/dbraw/zinc/69/18/61/395691861.db2.gz FHZKQXSZCMWJFY-UHFFFAOYSA-N -1 3 301.350 0.638 50 0 DCAAHM Cc1ccc(C(=O)NC(=S)Nc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000000054016 395679663 /nfs/dbraw/zinc/67/96/63/395679663.db2.gz PTDCJXPLLPSCQH-UHFFFAOYSA-N -1 3 304.331 0.498 50 0 DCAAHM COC(=O)[C@@]1(O)C(C(C)=O)=C([O-])C(=O)N1c1ccc(C)cc1 ZINC000005387261 395682798 /nfs/dbraw/zinc/68/27/98/395682798.db2.gz 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