smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(N)=NC(=O)C1=Cc1cc([O-])ccc1Br ZINC000019851370 282668507 /nfs/dbraw/zinc/66/85/07/282668507.db2.gz PAWRXIJKNZRHQS-UITAMQMPSA-N -1 3 296.124 1.282 1 0 CDAFHM CC(=O)NC[C@H]1CN(c2ccc(C(C)=O)c([O-])c2)C(=O)O1 ZINC000040503461 174300499 /nfs/dbraw/zinc/30/04/99/174300499.db2.gz SWXYXGIIOFQGBT-NSHDSACASA-N -1 3 292.291 1.056 1 0 CDAFHM CC(C)(C)C1=C[C@@]([O-])(C(F)(F)F)N(C(N)=O)N1 ZINC000040847794 174420002 /nfs/dbraw/zinc/42/00/02/174420002.db2.gz WHTFJKPRPIPBGZ-MRVPVSSYSA-N -1 3 253.224 1.424 1 0 CDAFHM O=C(c1ccn(CCc2nnn[n-]2)c1)c1ccccc1 ZINC000045339137 175361135 /nfs/dbraw/zinc/36/11/35/175361135.db2.gz DXXTVKSZGKZTIZ-UHFFFAOYSA-N -1 3 267.292 1.475 1 0 CDAFHM O=C(c1ccn(CCc2nn[n-]n2)c1)c1ccccc1 ZINC000045339137 175361136 /nfs/dbraw/zinc/36/11/36/175361136.db2.gz DXXTVKSZGKZTIZ-UHFFFAOYSA-N -1 3 267.292 1.475 1 0 CDAFHM CC(=O)Nc1coc2cc(OC(C)=O)cc([O-])c2c1=O ZINC000045370338 175363576 /nfs/dbraw/zinc/36/35/76/175363576.db2.gz SLNLRXRPGHQZJL-UHFFFAOYSA-N -1 3 277.232 1.382 1 0 CDAFHM CC(=O)Nc1coc2cc(OC(C)=O)cc(=O)c-2c1[O-] ZINC000045370338 175363577 /nfs/dbraw/zinc/36/35/77/175363577.db2.gz SLNLRXRPGHQZJL-UHFFFAOYSA-N -1 3 277.232 1.382 1 0 CDAFHM CC[C@H](C)C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488318 574416320 /nfs/dbraw/zinc/41/63/20/574416320.db2.gz IHQAWNLVQDYDMH-CABZTGNLSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM Nc1n[nH]c2nc3scc(-c4ccccc4[O-])n3c(=O)c12 ZINC000049112508 527539648 /nfs/dbraw/zinc/53/96/48/527539648.db2.gz JWZPNYITUQQBOR-UHFFFAOYSA-N -1 3 299.315 1.587 1 0 CDAFHM CC(C)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488323 574416324 /nfs/dbraw/zinc/41/63/24/574416324.db2.gz FAMFHYIPUFXNNS-LBPRGKRZSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC(C)COc1ccc(-c2cc(=O)[n-]c(N)n2)cc1N ZINC000095560725 185009358 /nfs/dbraw/zinc/00/93/58/185009358.db2.gz FSDOXHPYJXKKNN-UHFFFAOYSA-N -1 3 274.324 1.636 1 0 CDAFHM Nc1ncc(CN2CCOCC2)c(-c2ccccc2[O-])n1 ZINC000038177427 174135647 /nfs/dbraw/zinc/13/56/47/174135647.db2.gz DYKFYRAALGIZBI-UHFFFAOYSA-N -1 3 286.335 1.264 1 0 CDAFHM COc1ccc(CNC(=O)c2c(C)occ([O-])c2=O)cc1 ZINC000045483859 524065123 /nfs/dbraw/zinc/06/51/23/524065123.db2.gz IVGSTMMMIBMQSJ-UHFFFAOYSA-N -1 3 289.287 1.592 1 0 CDAFHM CC[C@@H](C)[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387211 574417886 /nfs/dbraw/zinc/41/78/86/574417886.db2.gz HUWDMGFDMVZXJT-NOZJJQNGSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC[C@H](C)[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387219 574417896 /nfs/dbraw/zinc/41/78/96/574417896.db2.gz HUWDMGFDMVZXJT-ZANVPECISA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM Cn1c2ccc(O)cc2c2c1ccc1c2C(=O)[N-]C1=O ZINC000040847792 581095642 /nfs/dbraw/zinc/09/56/42/581095642.db2.gz UZTXEZNCFUKJSZ-UHFFFAOYSA-N -1 3 266.256 1.921 1 0 CDAFHM Nc1c2ccncc2[nH]c(=O)c1-c1nc2ccc[n-]c-2n1 ZINC000036176809 581100739 /nfs/dbraw/zinc/10/07/39/581100739.db2.gz SNYMIRFSGCNEHH-UHFFFAOYSA-N -1 3 278.275 1.444 1 0 CDAFHM O=C1C=C([O-])[C@@H](C[C@@H](O)Cc2cccc(O)c2)[C@H](O)C1 ZINC000095099501 560062485 /nfs/dbraw/zinc/06/24/85/560062485.db2.gz OJMCMQWPBSLMDZ-FPMFFAJLSA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM O=C1C=C([O-])C[C@@H](O)[C@@H]1C[C@@H](O)Cc1cccc(O)c1 ZINC000095099501 560062486 /nfs/dbraw/zinc/06/24/86/560062486.db2.gz OJMCMQWPBSLMDZ-FPMFFAJLSA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM O=C1N=C(NNc2ccccc2)NC1=Cc1ccccc1[O-] ZINC000006581363 170215161 /nfs/dbraw/zinc/21/51/61/170215161.db2.gz CJSWZAXLFCTHGQ-RAXLEYEMSA-N -1 3 294.314 1.836 1 0 CDAFHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(N)=O)N1 ZINC000040394278 174252674 /nfs/dbraw/zinc/25/26/74/174252674.db2.gz CDMAUTZSAMRBEI-QMMMGPOBSA-N -1 3 253.224 1.568 1 0 CDAFHM Clc1ccc(-c2cc(Cc3nnn[n-]3)[nH]n2)cc1 ZINC000028523420 171561806 /nfs/dbraw/zinc/56/18/06/171561806.db2.gz XEJIPDPSNMUYKH-UHFFFAOYSA-N -1 3 260.688 1.834 1 0 CDAFHM Clc1ccc(-c2cc(Cc3nn[n-]n3)[nH]n2)cc1 ZINC000028523420 171561807 /nfs/dbraw/zinc/56/18/07/171561807.db2.gz XEJIPDPSNMUYKH-UHFFFAOYSA-N -1 3 260.688 1.834 1 0 CDAFHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(N)=O)N1 ZINC000040394277 174252983 /nfs/dbraw/zinc/25/29/83/174252983.db2.gz CDMAUTZSAMRBEI-MRVPVSSYSA-N -1 3 253.224 1.568 1 0 CDAFHM O=C1[N-]C(=O)c2c1ccc1c2c2cc(O)ccc2n1CCO ZINC000040901279 581098190 /nfs/dbraw/zinc/09/81/90/581098190.db2.gz VOHWBQLPPKZDKQ-UHFFFAOYSA-N -1 3 296.282 1.376 1 0 CDAFHM Nc1nc(-c2cccc(OC(F)(F)F)c2)cc(=O)[n-]1 ZINC000103254698 185821120 /nfs/dbraw/zinc/82/11/20/185821120.db2.gz XPRMWNJSRFZDPS-UHFFFAOYSA-N -1 3 271.198 1.918 1 0 CDAFHM COC(=O)c1[n-]nc2c1C(=O)N(C1CCCCC1)C2=O ZINC000005126289 170068211 /nfs/dbraw/zinc/06/82/11/170068211.db2.gz XSTGQIVWCCCBEC-UHFFFAOYSA-N -1 3 277.280 1.125 3 0 CDAFHM CC[C@H](C)[C@@H](N)C(=O)NC(CCSC)C(=O)[O-] ZINC000100387123 574417840 /nfs/dbraw/zinc/41/78/40/574417840.db2.gz SXISFODICXPVDE-IONNQARKSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM CSCC[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387636 574418029 /nfs/dbraw/zinc/41/80/29/574418029.db2.gz DIKIBRHCMALBFX-LLVKDONJSA-N -1 3 296.392 1.711 1 0 endogenous,in-vitro CDAFHM C[C@@H](CC1CCCCC1)N(C)C(=O)[C@H](N)CC(=O)[O-] ZINC000027647117 171526310 /nfs/dbraw/zinc/52/63/10/171526310.db2.gz UJDCUOQKXLXENH-CMPLNLGQSA-N -1 3 270.373 1.606 1 0 CDAFHM C[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100385861 574417304 /nfs/dbraw/zinc/41/73/04/574417304.db2.gz NXACDJPQISHZNT-MRVPVSSYSA-N -1 3 275.308 1.459 1 0 endogenous,in-vitro CDAFHM Nc1nc(CCc2ccc3[nH]ccc3c2)cc(=O)[n-]1 ZINC000095554606 185008594 /nfs/dbraw/zinc/00/85/94/185008594.db2.gz WPQMXIVLBKVNTC-UHFFFAOYSA-N -1 3 254.293 1.619 1 0 CDAFHM COc1ccc(-n2cc(-c3nnn[n-]3)c(C)n2)cc1 ZINC000096938525 185133344 /nfs/dbraw/zinc/13/33/44/185133344.db2.gz SUDVOZXTZREWKW-UHFFFAOYSA-N -1 3 256.269 1.369 1 0 CDAFHM C[C@H]1C(=O)[N-]C2=Nc3sc4c(c3CN21)CCCC4 ZINC000027212812 171510969 /nfs/dbraw/zinc/51/09/69/171510969.db2.gz GSMRHWWIMKRZLQ-ZETCQYMHSA-N -1 3 261.350 1.948 1 0 CDAFHM CC(=O)N1c2ccc(C)cc2[C@]([O-])(C(F)(F)F)C1=O ZINC000096142536 185106577 /nfs/dbraw/zinc/10/65/77/185106577.db2.gz MUFFMJNIMVWMQU-LLVKDONJSA-N -1 3 273.210 1.638 1 0 CDAFHM CCOC(=O)c1[n-]nc2c1C(=O)N(Cc1ccccc1)C2=O ZINC000005126288 170068288 /nfs/dbraw/zinc/06/82/88/170068288.db2.gz APZKGENIDXMVMW-UHFFFAOYSA-N -1 3 299.286 1.383 3 0 CDAFHM NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486944 574415949 /nfs/dbraw/zinc/41/59/49/574415949.db2.gz WEOYHHMCIRLSTD-UHFFFAOYSA-N -1 3 261.281 1.070 1 0 endogenous,in-vitro CDAFHM CCCN1CCO[C@@H]2c3cc([O-])ccc3[S@](=O)C[C@@H]21 ZINC000026736215 581094169 /nfs/dbraw/zinc/09/41/69/581094169.db2.gz LMWAUEIFLCRUHZ-CFZJUORYSA-N -1 3 281.377 1.665 1 0 CDAFHM CSCC[C@H](N)C(=O)NC(CC(C)C)C(=O)[O-] ZINC000069487562 574416100 /nfs/dbraw/zinc/41/61/00/574416100.db2.gz CQDOGEXEAZDBGH-QMMMGPOBSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM CSCC[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100387640 574418064 /nfs/dbraw/zinc/41/80/64/574418064.db2.gz DIKIBRHCMALBFX-NSHDSACASA-N -1 3 296.392 1.711 1 0 endogenous,in-vitro CDAFHM COc1cc2c(cc1[O-])NC(=S)[C@@H]1CCCN1C2=O ZINC000006483826 170204801 /nfs/dbraw/zinc/20/48/01/170204801.db2.gz OTMDPUVXYIAQRY-VIFPVBQESA-N -1 3 278.333 1.758 1 0 CDAFHM COc1cc2c(cc1O)[N-]C(=S)[C@@H]1CCCN1C2=O ZINC000006483826 170204803 /nfs/dbraw/zinc/20/48/03/170204803.db2.gz OTMDPUVXYIAQRY-VIFPVBQESA-N -1 3 278.333 1.758 1 0 CDAFHM CC[C@H](C)[C@H](N)C(=O)NC(CCSC)C(=O)[O-] ZINC000100387130 574417826 /nfs/dbraw/zinc/41/78/26/574417826.db2.gz SXISFODICXPVDE-CBAPKCEASA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM O=C1C=C([O-])[C@H](C[C@@H](O)Cc2cccc(O)c2)[C@@H](O)C1 ZINC000095099503 560062432 /nfs/dbraw/zinc/06/24/32/560062432.db2.gz OJMCMQWPBSLMDZ-YUTCNCBUSA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM O=C1C=C([O-])C[C@H](O)[C@H]1C[C@@H](O)Cc1cccc(O)c1 ZINC000095099503 560062434 /nfs/dbraw/zinc/06/24/34/560062434.db2.gz OJMCMQWPBSLMDZ-YUTCNCBUSA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM CCOC(=O)c1c[n-]c2c3nccn3ccc2c1=O ZINC000077254511 177243741 /nfs/dbraw/zinc/24/37/41/177243741.db2.gz XPVOPYFTUYBTPR-UHFFFAOYSA-N -1 3 257.249 1.765 1 0 CDAFHM CC[C@@H](C)C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488316 574416344 /nfs/dbraw/zinc/41/63/44/574416344.db2.gz IHQAWNLVQDYDMH-SKDRFNHKSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM O=C([N-]C1=NCCS1)Nc1ccc2snnc2c1 ZINC000005152176 170070808 /nfs/dbraw/zinc/07/08/08/170070808.db2.gz FJUNIIQLDDQXDV-UHFFFAOYSA-N -1 3 279.350 1.916 1 0 CDAFHM CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nc[n-]n1 ZINC000095921013 185031732 /nfs/dbraw/zinc/03/17/32/185031732.db2.gz VZIFGHQBDGDZHH-UHFFFAOYSA-N -1 3 296.334 1.838 1 0 in-vitro CDAFHM CCCCCCS(=O)(=O)CC([O-])(O)C(F)(F)F ZINC000040836142 174418627 /nfs/dbraw/zinc/41/86/27/174418627.db2.gz DGUDHQGBROOISV-UHFFFAOYSA-N -1 3 278.292 1.225 1 0 CDAFHM CSCCC(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487688 574416144 /nfs/dbraw/zinc/41/61/44/574416144.db2.gz MUEGWIANGVCMFQ-LLVKDONJSA-N -1 3 296.392 1.711 1 0 endogenous,in-vitro CDAFHM CC(=CCNc1nc[n-]c2nc(Cl)nc1-2)CO ZINC000006004918 170167044 /nfs/dbraw/zinc/16/70/44/170167044.db2.gz XSCZQAHMEBNLNQ-QHHAFSJGSA-N -1 3 253.693 1.357 1 0 CDAFHM CC(=CCNc1[n-]cnc2nc(Cl)nc1-2)CO ZINC000006004918 170167046 /nfs/dbraw/zinc/16/70/46/170167046.db2.gz XSCZQAHMEBNLNQ-QHHAFSJGSA-N -1 3 253.693 1.357 1 0 CDAFHM CC(=CCNc1ncnc2[n-]c(Cl)nc21)CO ZINC000006004918 170167047 /nfs/dbraw/zinc/16/70/47/170167047.db2.gz XSCZQAHMEBNLNQ-QHHAFSJGSA-N -1 3 253.693 1.357 1 0 CDAFHM CC(=CCNc1ncnc2nc(Cl)[n-]c21)CO ZINC000006004918 170167050 /nfs/dbraw/zinc/16/70/50/170167050.db2.gz XSCZQAHMEBNLNQ-QHHAFSJGSA-N -1 3 253.693 1.357 1 0 CDAFHM Cc1c(=O)[n-]c(=O)[nH]c1NCCCCc1ccccc1 ZINC000026577215 171493616 /nfs/dbraw/zinc/49/36/16/171493616.db2.gz CQUPJQFQERAEEY-UHFFFAOYSA-N -1 3 273.336 1.806 1 0 CDAFHM [O-]C(=Cc1nsnc1N1CCOCC1)c1ccccc1 ZINC000049109669 527347956 /nfs/dbraw/zinc/34/79/56/527347956.db2.gz WXCMMNNSMHVAPU-UHFFFAOYSA-N -1 3 289.360 1.800 1 0 CDAFHM CCOC(=O)c1c([O-])c(-c2ccc(O)cc2)c[nH]c1=O ZINC000169322526 188658263 /nfs/dbraw/zinc/65/82/63/188658263.db2.gz QDGKAAOBFZOPQQ-UHFFFAOYSA-N -1 3 275.260 1.630 1 0 CDAFHM Cc1cn(Cc2ccccc2CCO)c(=S)[n-]c1=O ZINC000006491742 170205964 /nfs/dbraw/zinc/20/59/64/170205964.db2.gz YYZREELCVALACS-UHFFFAOYSA-N -1 3 276.361 1.797 1 0 CDAFHM CC[C@H](C)C(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488314 574416348 /nfs/dbraw/zinc/41/63/48/574416348.db2.gz IHQAWNLVQDYDMH-JOYOIKCWSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC[C@H](C)[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387213 574417880 /nfs/dbraw/zinc/41/78/80/574417880.db2.gz HUWDMGFDMVZXJT-TVQRCGJNSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC(C)CC(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488321 574416350 /nfs/dbraw/zinc/41/63/50/574416350.db2.gz FAMFHYIPUFXNNS-GFCCVEGCSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC[C@@H](C)C(NC(=O)[C@H](N)CCSC)C(=O)[O-] ZINC000069487548 574416120 /nfs/dbraw/zinc/41/61/20/574416120.db2.gz WANLNHZWPASVHO-HTQZYQBOSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM CC[C@H](C)C(NC(=O)[C@H](N)CCSC)C(=O)[O-] ZINC000069487551 574416084 /nfs/dbraw/zinc/41/60/84/574416084.db2.gz WANLNHZWPASVHO-JGVFFNPUSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM O=C(NCc1cccnc1)c1csc2[n-]cnc(=O)c12 ZINC000096934379 185133065 /nfs/dbraw/zinc/13/30/65/185133065.db2.gz OWWOIADJQBQHTF-UHFFFAOYSA-N -1 3 286.316 1.310 1 0 CDAFHM CCN1C[N-]S(=O)(=O)c2sc(Cl)cc21 ZINC000038340086 174140119 /nfs/dbraw/zinc/14/01/19/174140119.db2.gz RUADYIPVGGYJMF-UHFFFAOYSA-N -1 3 252.748 1.477 1 0 CDAFHM CCc1c(=O)[n-]c(=O)[nH]c1NCCCc1ccccc1 ZINC000026578329 171493431 /nfs/dbraw/zinc/49/34/31/171493431.db2.gz SLVLMCQBNMMBCG-UHFFFAOYSA-N -1 3 273.336 1.670 1 0 CDAFHM C[C@H](O)[C@H]1C[C@H](CCn2cnc3c2nc[n-]c3=O)C1(C)C ZINC000028635380 171567722 /nfs/dbraw/zinc/56/77/22/171567722.db2.gz FBNAWXIKOVVGOQ-GARJFASQSA-N -1 3 290.367 1.553 1 0 CDAFHM CCCN1CCO[C@@H]2c3cc([O-])ccc3[S@](=O)C[C@H]21 ZINC000013809441 581094285 /nfs/dbraw/zinc/09/42/85/581094285.db2.gz LMWAUEIFLCRUHZ-TVZGQMOCSA-N -1 3 281.377 1.665 1 0 CDAFHM NC(=O)c1c[n-]c2cc(-c3ccncc3)ccc2c1=O ZINC000005933692 170157555 /nfs/dbraw/zinc/15/75/55/170157555.db2.gz IOIKPJFCIBNCJX-UHFFFAOYSA-N -1 3 265.272 1.689 1 0 CDAFHM O=c1cc(N[C@@H]2CC=C(Cl)C=C2F)[nH]c(=O)[n-]1 ZINC000049110698 527484038 /nfs/dbraw/zinc/48/40/38/527484038.db2.gz ZQKHMZYHSAYCRZ-SSDOTTSWSA-N -1 3 257.652 1.224 1 0 CDAFHM CC[C@H](C)C([O-])=C1C(=O)[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772815 574418580 /nfs/dbraw/zinc/41/85/80/574418580.db2.gz XMZNDMLSWVBOKQ-DYNIEEOBSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@H](C)C(=O)C1=C([O-])[C@@H](O)[C@@H](CC=C(C)C)C1=O ZINC000100772815 574418581 /nfs/dbraw/zinc/41/85/81/574418581.db2.gz XMZNDMLSWVBOKQ-DYNIEEOBSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772815 574418582 /nfs/dbraw/zinc/41/85/82/574418582.db2.gz XMZNDMLSWVBOKQ-DYNIEEOBSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CCc1nc2cn(-c3ccc(OC)cc3)nc2c(=O)[n-]1 ZINC000045287518 175353925 /nfs/dbraw/zinc/35/39/25/175353925.db2.gz CRUKQOMSGCWEGE-UHFFFAOYSA-N -1 3 270.292 1.680 1 0 CDAFHM N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NCC(=O)[O-] ZINC000100388494 574418334 /nfs/dbraw/zinc/41/83/34/574418334.db2.gz WASGOXPMZOBGEP-JTQLQIEISA-N -1 3 261.281 1.069 1 0 endogenous,in-vitro CDAFHM O=C(NCc1ccncc1)c1csc2[n-]cnc(=O)c12 ZINC000096934380 185133030 /nfs/dbraw/zinc/13/30/30/185133030.db2.gz MXWOXUAADWJGKL-UHFFFAOYSA-N -1 3 286.316 1.310 1 0 CDAFHM CNc1nc([O-])c([C@H](C)c2c[nH]c3ccccc32)o1 ZINC000000009049 560176803 /nfs/dbraw/zinc/17/68/03/560176803.db2.gz GNTVWGDQPXCYBV-PRHODGIISA-N -1 3 257.293 1.772 1 0 in-vitro CDAFHM CC(C)C(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487733 574416202 /nfs/dbraw/zinc/41/62/02/574416202.db2.gz IUGYDBGQLURRRX-NSHDSACASA-N -1 3 264.325 1.614 1 0 endogenous,in-vitro CDAFHM COC(=O)[C@@]([O-])(c1ccc2c(c1)CCCN2)C(F)(F)F ZINC000004057920 184530773 /nfs/dbraw/zinc/53/07/73/184530773.db2.gz SQWWPLSNPMCMQP-LBPRGKRZSA-N -1 3 289.253 1.968 3 0 CDAFHM O=C(C=Cc1ccc(F)c(Cl)c1)NN1CC(=O)[N-]C1=O ZINC000039199387 174165792 /nfs/dbraw/zinc/16/57/92/174165792.db2.gz JHBFTMGRPJBJIP-DUXPYHPUSA-N -1 3 297.673 1.075 1 0 CDAFHM Nc1nccc(-c2cc(N3CCOCC3)ccc2[O-])n1 ZINC000072107171 176316862 /nfs/dbraw/zinc/31/68/62/176316862.db2.gz ZTODCSAQBQAGAF-UHFFFAOYSA-N -1 3 272.308 1.268 1 0 CDAFHM CC(C)C[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387367 574417924 /nfs/dbraw/zinc/41/79/24/574417924.db2.gz LPPBGRJFGJNSFP-GFCCVEGCSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC(C)[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388891 574418463 /nfs/dbraw/zinc/41/84/63/574418463.db2.gz HWHDXCNCNHBPTH-GFCCVEGCSA-N -1 3 280.324 1.319 1 0 endogenous,in-vitro CDAFHM O=c1[n-]c2c(cccc2OS(=O)(=O)c2ccccc2)o1 ZINC000095601799 185015139 /nfs/dbraw/zinc/01/51/39/185015139.db2.gz IUEMHVZCFQWYNC-UHFFFAOYSA-N -1 3 291.284 1.889 1 0 CDAFHM N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069487698 574416172 /nfs/dbraw/zinc/41/61/72/574416172.db2.gz DTTYIAQTEIDBRW-LLVKDONJSA-N -1 3 262.309 1.464 1 0 endogenous,in-vitro CDAFHM O=C1C[C@]2(CO1)CSC(=S)N2c1ccccc1[O-] ZINC000071334521 176126515 /nfs/dbraw/zinc/12/65/15/176126515.db2.gz GKPVKUPTUISFOJ-LBPRGKRZSA-N -1 3 281.358 1.916 1 0 CDAFHM Nc1nccc(-c2cc(N3CCC(=O)CC3)ccc2[O-])n1 ZINC000072107874 176317081 /nfs/dbraw/zinc/31/70/81/176317081.db2.gz BWKFSWJSUFOXLE-UHFFFAOYSA-N -1 3 284.319 1.601 1 0 CDAFHM CC[C@@H](C)C(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488307 574416356 /nfs/dbraw/zinc/41/63/56/574416356.db2.gz IHQAWNLVQDYDMH-BXKDBHETSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC(=O)N1c2ccc(C)cc2[C@@]([O-])(C(F)(F)F)C1=O ZINC000096142537 185106366 /nfs/dbraw/zinc/10/63/66/185106366.db2.gz MUFFMJNIMVWMQU-NSHDSACASA-N -1 3 273.210 1.638 1 0 CDAFHM O=C1[N-]C(=O)[C@]2(CCOc3cc(C(F)(F)F)ccc32)N1 ZINC000026488237 171487920 /nfs/dbraw/zinc/48/79/20/171487920.db2.gz BJHAKSQNTPXVCV-LLVKDONJSA-N -1 3 286.209 1.523 1 0 CDAFHM COC(=O)Cc1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000005093312 170065738 /nfs/dbraw/zinc/06/57/38/170065738.db2.gz KMPBSFBAICCZSZ-UHFFFAOYSA-N -1 3 278.333 1.579 1 0 CDAFHM CC(C)COC[C@H]1C[C@]2(C[C@@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000100078321 390446234 /nfs/dbraw/zinc/44/62/34/390446234.db2.gz APRSGORHRBTTNJ-HFAKWTLXSA-N -1 3 282.336 1.529 1 0 CDAFHM CC(C)COC[C@H]1C[C@]2(C[C@@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000100078321 390446236 /nfs/dbraw/zinc/44/62/36/390446236.db2.gz APRSGORHRBTTNJ-HFAKWTLXSA-N -1 3 282.336 1.529 1 0 CDAFHM O=c1ccc(S(=O)(=O)c2nc3ccccc3s2)n[n-]1 ZINC000011536183 170420071 /nfs/dbraw/zinc/42/00/71/170420071.db2.gz AWYKKLWCTAPMDK-UHFFFAOYSA-N -1 3 293.329 1.212 1 0 in-vivo CDAFHM COC1(OC)c2ccccc2C(=O)c2[n-]c(=O)cc(C)c21 ZINC000095099468 560062334 /nfs/dbraw/zinc/06/23/34/560062334.db2.gz XOMLDRDLRNLABP-UHFFFAOYSA-N -1 3 285.299 1.722 1 0 biogenic,in-vitro CDAFHM CC(C)C(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487730 574416191 /nfs/dbraw/zinc/41/61/91/574416191.db2.gz IUGYDBGQLURRRX-LLVKDONJSA-N -1 3 264.325 1.614 1 0 endogenous,in-vitro CDAFHM O=C(c1ccn(CCCc2nnn[n-]2)c1)c1ccccc1 ZINC000045338189 175360955 /nfs/dbraw/zinc/36/09/55/175360955.db2.gz RRVTYFXRRVCDNY-UHFFFAOYSA-N -1 3 281.319 1.865 1 0 CDAFHM O=C(c1ccn(CCCc2nn[n-]n2)c1)c1ccccc1 ZINC000045338189 175360956 /nfs/dbraw/zinc/36/09/56/175360956.db2.gz RRVTYFXRRVCDNY-UHFFFAOYSA-N -1 3 281.319 1.865 1 0 CDAFHM CCCN1CCO[C@H]2c3cc([O-])ccc3[S@@](=O)C[C@@H]21 ZINC000058682618 581094306 /nfs/dbraw/zinc/09/43/06/581094306.db2.gz LMWAUEIFLCRUHZ-PTAUBWNISA-N -1 3 281.377 1.665 1 0 CDAFHM O=C(c1ccn(Cc2nnn[n-]2)c1)c1ccccc1 ZINC000045337763 175360685 /nfs/dbraw/zinc/36/06/85/175360685.db2.gz FSIDIUKWYHEUFT-UHFFFAOYSA-N -1 3 253.265 1.281 1 0 CDAFHM O=C(c1ccn(Cc2nn[n-]n2)c1)c1ccccc1 ZINC000045337763 175360686 /nfs/dbraw/zinc/36/06/86/175360686.db2.gz FSIDIUKWYHEUFT-UHFFFAOYSA-N -1 3 253.265 1.281 1 0 CDAFHM CC(C)C(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488371 574416388 /nfs/dbraw/zinc/41/63/88/574416388.db2.gz NOPDZHMGVOAAAH-LLVKDONJSA-N -1 3 280.324 1.319 1 0 endogenous,in-vitro CDAFHM CC(=O)N1C(=O)[N-]C(=O)[C@@]1(C)c1ccc(Cl)s1 ZINC000005179330 170074077 /nfs/dbraw/zinc/07/40/77/170074077.db2.gz JSTGAIJMIWATCZ-SNVBAGLBSA-N -1 3 272.713 1.715 1 0 CDAFHM C[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100385864 574417294 /nfs/dbraw/zinc/41/72/94/574417294.db2.gz NXACDJPQISHZNT-QMMMGPOBSA-N -1 3 275.308 1.459 1 0 endogenous,in-vitro CDAFHM CC(C)C[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387369 574417908 /nfs/dbraw/zinc/41/79/08/574417908.db2.gz LPPBGRJFGJNSFP-LBPRGKRZSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CSCC[C@@H](N)C(=O)NC(CC(C)C)C(=O)[O-] ZINC000069487558 574416090 /nfs/dbraw/zinc/41/60/90/574416090.db2.gz CQDOGEXEAZDBGH-MRVPVSSYSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM N[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069487702 574416174 /nfs/dbraw/zinc/41/61/74/574416174.db2.gz DTTYIAQTEIDBRW-NSHDSACASA-N -1 3 262.309 1.464 1 0 endogenous,in-vitro CDAFHM N[C@H](C(=O)[O-])[C@H]1CC(=O)NN1Cc1ccc2ccccc2c1 ZINC000103265517 185823094 /nfs/dbraw/zinc/82/30/94/185823094.db2.gz REGUMONWTKJGRZ-HIFRSBDPSA-N -1 3 299.330 1.698 1 0 CDAFHM O=C(C[C@@]1(O)C(=O)Nc2ccccc21)c1cccc([O-])c1 ZINC000005810624 170142202 /nfs/dbraw/zinc/14/22/02/170142202.db2.gz IHZKJYIVVCJOES-INIZCTEOSA-N -1 3 283.283 1.805 1 0 CDAFHM CC[C@@H](C)[C@@H](N)C(=O)NC(CCSC)C(=O)[O-] ZINC000100387119 574417856 /nfs/dbraw/zinc/41/78/56/574417856.db2.gz SXISFODICXPVDE-VXNVDRBHSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM CSCCC(NC(=O)[C@@H](N)CC(C)C)C(=O)[O-] ZINC000100387328 574417912 /nfs/dbraw/zinc/41/79/12/574417912.db2.gz YXEXJVSHFGMDJE-QMMMGPOBSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM C[C@H]1C[C@H](O)[C@@H]2C(=O)c3c([O-])cccc3O[C@]2(C)[C@H]1O ZINC000035270248 172092710 /nfs/dbraw/zinc/09/27/10/172092710.db2.gz NFHLHXVIHBGFKO-XHOOZROUSA-N -1 3 278.304 1.104 1 0 in-vitro CDAFHM Cc1sc2[n-]c(CC(N)=O)nc(=O)c2c1-c1ccccc1 ZINC000008684336 170345524 /nfs/dbraw/zinc/34/55/24/170345524.db2.gz CVDSPQSYTYGMNA-UHFFFAOYSA-N -1 3 299.355 1.988 3 0 CDAFHM CC[C@@H](C)C(NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000069487553 574416088 /nfs/dbraw/zinc/41/60/88/574416088.db2.gz WANLNHZWPASVHO-SFYZADRCSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM CC(=O)N1c2ccc(Cl)cc2[C@@]([O-])(C(F)(F)F)C1=O ZINC000096142535 185106880 /nfs/dbraw/zinc/10/68/80/185106880.db2.gz KSRNRSAZRAAZNM-JTQLQIEISA-N -1 3 293.628 1.983 1 0 CDAFHM O=c1c2c(CO)cc([O-])cc2ncn1-c1ccc(O)cc1 ZINC000013685480 170578253 /nfs/dbraw/zinc/57/82/53/170578253.db2.gz ZPKUQXYUNFFPKO-UHFFFAOYSA-N -1 3 284.271 1.289 1 0 CDAFHM O=C1[N-]C(=O)[C@]2(CCOc3c2ccc2cccnc23)N1 ZINC000026478865 171486581 /nfs/dbraw/zinc/48/65/81/171486581.db2.gz JBISQTWZCFNFGY-CQSZACIVSA-N -1 3 269.260 1.052 1 0 CDAFHM CCCCCCNC(=O)n1c(Cl)cc(=O)[n-]c1=O ZINC000095586697 185012270 /nfs/dbraw/zinc/01/22/70/185012270.db2.gz VPPKAZXJQCGFJR-UHFFFAOYSA-N -1 3 273.720 1.328 1 0 CDAFHM CSCCC(NC(=O)[C@H](N)CC(C)C)C(=O)[O-] ZINC000100387326 574417900 /nfs/dbraw/zinc/41/79/00/574417900.db2.gz YXEXJVSHFGMDJE-MRVPVSSYSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM COc1ccc(-n2cc3nc(C)[n-]c(=O)c3n2)cc1 ZINC000045284157 175353314 /nfs/dbraw/zinc/35/33/14/175353314.db2.gz BURSTMOEAKWKJZ-UHFFFAOYSA-N -1 3 256.265 1.426 1 0 CDAFHM O=C1C=C([O-])[C@H](C[C@@H](O)Cc2cccc(O)c2)[C@H](O)C1 ZINC000095099500 560062454 /nfs/dbraw/zinc/06/24/54/560062454.db2.gz OJMCMQWPBSLMDZ-IACUBPJLSA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM O=C1C=C([O-])C[C@@H](O)[C@H]1C[C@@H](O)Cc1cccc(O)c1 ZINC000095099500 560062456 /nfs/dbraw/zinc/06/24/56/560062456.db2.gz OJMCMQWPBSLMDZ-IACUBPJLSA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM Nc1nccc(-c2cc(N3CCC(O)CC3)ccc2[O-])n1 ZINC000072108840 176317291 /nfs/dbraw/zinc/31/72/91/176317291.db2.gz KEDOBGISUFYCKN-UHFFFAOYSA-N -1 3 286.335 1.393 1 0 CDAFHM CC(C)[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388852 574418435 /nfs/dbraw/zinc/41/84/35/574418435.db2.gz SYZHEJXNYXFPNI-GFCCVEGCSA-N -1 3 264.325 1.614 1 0 endogenous,in-vitro CDAFHM COc1cccc(-n2c([O-])c3[nH]cccc-3c2=O)c1 ZINC000006737310 170236423 /nfs/dbraw/zinc/23/64/23/170236423.db2.gz DEHQCGGEUWEXPC-AWEZNQCLSA-N -1 3 256.261 1.742 3 0 CDAFHM O=C1C[C@@]2(CO1)CSC(=S)N2c1ccccc1[O-] ZINC000071334523 176126583 /nfs/dbraw/zinc/12/65/83/176126583.db2.gz GKPVKUPTUISFOJ-GFCCVEGCSA-N -1 3 281.358 1.916 1 0 CDAFHM CC(C)(O)C[C@H](O)c1cc2ccc(=O)oc2cc1[O-] ZINC000095914294 560055828 /nfs/dbraw/zinc/05/58/28/560055828.db2.gz FADYOCDQOVZYMC-NSHDSACASA-N -1 3 264.277 1.693 1 0 biogenic,in-vitro CDAFHM C[C@@]1(O)CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2C1 ZINC000013480341 560217251 /nfs/dbraw/zinc/21/72/51/560217251.db2.gz FELQSDLZFDTZJN-HNNXBMFYSA-N -1 3 274.272 1.837 1 0 biogenic,in-vitro CDAFHM CC(C)COC[C@H]1C[C@@]2(C[C@@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000100078313 390446299 /nfs/dbraw/zinc/44/62/99/390446299.db2.gz APRSGORHRBTTNJ-UEKVPHQBSA-N -1 3 282.336 1.529 1 0 CDAFHM CC(C)COC[C@H]1C[C@@]2(C[C@@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000100078313 390446300 /nfs/dbraw/zinc/44/63/00/390446300.db2.gz APRSGORHRBTTNJ-UEKVPHQBSA-N -1 3 282.336 1.529 1 0 CDAFHM CCCN1CCO[C@@H]2c3cc([O-])ccc3[S@@](=O)C[C@H]21 ZINC000013809442 581094314 /nfs/dbraw/zinc/09/43/14/581094314.db2.gz LMWAUEIFLCRUHZ-BBEGDGIKSA-N -1 3 281.377 1.665 1 0 CDAFHM CC(=O)N1c2ccc(Cl)cc2[C@]([O-])(C(F)(F)F)C1=O ZINC000096142534 185106494 /nfs/dbraw/zinc/10/64/94/185106494.db2.gz KSRNRSAZRAAZNM-SNVBAGLBSA-N -1 3 293.628 1.983 1 0 CDAFHM COC(=O)c1cccc2c3c(c(C)cc12)C(=O)[N-]C3=O ZINC000045289244 175354037 /nfs/dbraw/zinc/35/40/37/175354037.db2.gz MTPNIERTSGNPPZ-UHFFFAOYSA-N -1 3 269.256 1.818 1 0 CDAFHM CC(=O)CCc1cc([O-])c2c(c1)O[C@@H](CO)CC2=O ZINC000095485950 560061969 /nfs/dbraw/zinc/06/19/69/560061969.db2.gz RWIHYGPMHWDRCH-SNVBAGLBSA-N -1 3 264.277 1.240 1 0 biogenic,in-vitro CDAFHM CC(C)(O)C[C@@H](O)c1cc2ccc(=O)oc2cc1[O-] ZINC000095914295 290822265 /nfs/dbraw/zinc/82/22/65/290822265.db2.gz FADYOCDQOVZYMC-LLVKDONJSA-N -1 3 264.277 1.693 1 0 biogenic,in-vitro CDAFHM CCOC(=O)c1oc2c(c1C)c([O-])cc(O)c2C(N)=O ZINC000096933638 185132837 /nfs/dbraw/zinc/13/28/37/185132837.db2.gz ZTEUXLIVKFQUPO-UHFFFAOYSA-N -1 3 279.248 1.428 1 0 CDAFHM CC(=O)NC[C@@H]1CN(c2ccc(C(C)=O)c([O-])c2)C(=O)O1 ZINC000040503463 174300608 /nfs/dbraw/zinc/30/06/08/174300608.db2.gz SWXYXGIIOFQGBT-LLVKDONJSA-N -1 3 292.291 1.056 1 0 CDAFHM Nc1nccc(-c2cc(N3CC[C@H](O)C3)ccc2[O-])n1 ZINC000072109190 176316836 /nfs/dbraw/zinc/31/68/36/176316836.db2.gz WYVKLTXZXWGGHJ-JTQLQIEISA-N -1 3 272.308 1.002 1 0 CDAFHM Nc1nccc(-c2cc(N3CC[C@@H](O)C3)ccc2[O-])n1 ZINC000072109191 176317344 /nfs/dbraw/zinc/31/73/44/176317344.db2.gz WYVKLTXZXWGGHJ-SNVBAGLBSA-N -1 3 272.308 1.002 1 0 CDAFHM CN(C)CCNc1nc(C(=O)[O-])cc2sccc21 ZINC000066099765 521791991 /nfs/dbraw/zinc/79/19/91/521791991.db2.gz TYNCMHPUNYXTKU-UHFFFAOYSA-N -1 3 265.338 1.968 1 0 CDAFHM COc1cc2c(cc1OC)Nc1nc[n-]c(=O)c1C2 ZINC000008536352 170339169 /nfs/dbraw/zinc/33/91/69/170339169.db2.gz NVPFAFOQUJRLJO-UHFFFAOYSA-N -1 3 259.265 1.435 1 0 CDAFHM CC(C)N1C(=O)c2cccn2C(CCC(=O)[O-])C1=O ZINC000013781492 170593388 /nfs/dbraw/zinc/59/33/88/170593388.db2.gz CODCLXJAWZHYFX-SNVBAGLBSA-N -1 3 264.281 1.285 1 0 CDAFHM COc1cc2c(cc1[O-])N=C[C@@H]1CCC(=O)N1C2=O ZINC000027306516 171512677 /nfs/dbraw/zinc/51/26/77/171512677.db2.gz YXQYOCBDDCSQEM-ZETCQYMHSA-N -1 3 260.249 1.731 1 0 CDAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069488341 574416354 /nfs/dbraw/zinc/41/63/54/574416354.db2.gz NEJBTASYEISMPS-NSHDSACASA-N -1 3 278.308 1.170 1 0 endogenous,in-vitro CDAFHM O=c1cc(N[C@H]2CC=C(Cl)C=C2F)[nH]c(=O)[n-]1 ZINC000049110700 527484093 /nfs/dbraw/zinc/48/40/93/527484093.db2.gz ZQKHMZYHSAYCRZ-ZETCQYMHSA-N -1 3 257.652 1.224 1 0 CDAFHM O=C([O-])[C@H]1CCN2[C@@H]1CC[C@H]2C(=O)c1ccccc1 ZINC000040511482 174304978 /nfs/dbraw/zinc/30/49/78/174304978.db2.gz CBQCFBALIWHCBX-XQQFMLRXSA-N -1 3 259.305 1.807 1 0 CDAFHM CCCN1CCO[C@@H]2c3cc([O-])ccc3[S@@](=O)C[C@@H]21 ZINC000100856327 581094348 /nfs/dbraw/zinc/09/43/48/581094348.db2.gz LMWAUEIFLCRUHZ-BBEJJTJUSA-N -1 3 281.377 1.665 1 0 CDAFHM O=c1[n-]cnc2c1ncn2C[C@@H]1C[C@H](CO)c2ccccc21 ZINC000028635152 171567838 /nfs/dbraw/zinc/56/78/38/171567838.db2.gz NXONUSKNRLASOT-WDEREUQCSA-N -1 3 296.330 1.383 1 0 CDAFHM COC(=O)c1ccc2c3c(c(CCO)cc2c1)C(=O)[N-]C3=O ZINC000045254892 175336852 /nfs/dbraw/zinc/33/68/52/175336852.db2.gz JGROFDQABJLMDE-UHFFFAOYSA-N -1 3 299.282 1.045 1 0 CDAFHM N[C@@H](CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)[O-] ZINC000013982532 560221020 /nfs/dbraw/zinc/22/10/20/560221020.db2.gz QDIIRLCSVINDSC-HNNXBMFYSA-N -1 3 296.326 1.998 1 0 in-vitro CDAFHM CCCCNC(=O)c1[n-]c(=O)cnc1-c1ccccc1 ZINC000095604256 185015017 /nfs/dbraw/zinc/01/50/17/185015017.db2.gz SIXSPJFPGMCAGW-UHFFFAOYSA-N -1 3 271.320 1.967 3 0 CDAFHM CC(C)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388854 574418431 /nfs/dbraw/zinc/41/84/31/574418431.db2.gz SYZHEJXNYXFPNI-LBPRGKRZSA-N -1 3 264.325 1.614 1 0 endogenous,in-vitro CDAFHM O=C1N=C(N2CCCCC2)NC1=Cc1ccccc1[O-] ZINC000006513698 170208616 /nfs/dbraw/zinc/20/86/16/170208616.db2.gz CRLSHISSTRDMDV-BENRWUELSA-N -1 3 271.320 1.705 1 0 CDAFHM CC(=O)Nc1cc(OC(C)C)c(C(=O)[O-])cc1NC(=N)N ZINC000040428875 174259079 /nfs/dbraw/zinc/25/90/79/174259079.db2.gz XBWLCLBANPIKGJ-UHFFFAOYSA-N -1 3 294.311 1.436 1 0 CDAFHM C/C=C1\C[C@H]2C(=O)Nc3cc([O-])c(OC)cc3C(=O)N2C1 ZINC000005412810 560201764 /nfs/dbraw/zinc/20/17/64/560201764.db2.gz KXUMNEWSLYWWIA-AEBAWRHJSA-N -1 3 288.303 1.514 1 0 in-vitro CDAFHM CC[C@H](C)C([O-])=C1C(=O)[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772812 574418560 /nfs/dbraw/zinc/41/85/60/574418560.db2.gz XMZNDMLSWVBOKQ-RMIALFOJSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@H](C)C(=O)C1=C([O-])[C@@H](O)[C@@H](CC=C(C)C)C1=O ZINC000100772812 574418561 /nfs/dbraw/zinc/41/85/61/574418561.db2.gz XMZNDMLSWVBOKQ-RMIALFOJSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772812 574418562 /nfs/dbraw/zinc/41/85/62/574418562.db2.gz XMZNDMLSWVBOKQ-RMIALFOJSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@@H](C)C([O-])=C1C(=O)[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772814 574418584 /nfs/dbraw/zinc/41/85/84/574418584.db2.gz XMZNDMLSWVBOKQ-DEKYYXRVSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@@H](C)C(=O)C1=C([O-])[C@@H](O)[C@@H](CC=C(C)C)C1=O ZINC000100772814 574418585 /nfs/dbraw/zinc/41/85/85/574418585.db2.gz XMZNDMLSWVBOKQ-DEKYYXRVSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772814 574418586 /nfs/dbraw/zinc/41/85/86/574418586.db2.gz XMZNDMLSWVBOKQ-DEKYYXRVSA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM O=C(NCc1ccccn1)c1csc2[n-]cnc(=O)c12 ZINC000096934378 185133132 /nfs/dbraw/zinc/13/31/32/185133132.db2.gz LQPJAFKJYZHPBX-UHFFFAOYSA-N -1 3 286.316 1.310 1 0 CDAFHM O=C(NCc1ccccc1)c1csc2[n-]cnc(=O)c12 ZINC000096933987 185133205 /nfs/dbraw/zinc/13/32/05/185133205.db2.gz HDINZWCMAKKOEE-UHFFFAOYSA-N -1 3 285.328 1.915 1 0 CDAFHM N[C@@](CF)(Cc1c[nH]c2ccc(O)cc12)C(=O)[O-] ZINC000006094148 170175768 /nfs/dbraw/zinc/17/57/68/170175768.db2.gz XWAHBYZGNVFLIE-GFCCVEGCSA-N -1 3 252.245 1.168 1 0 CDAFHM N[C@H](Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)[O-] ZINC000069488338 574416336 /nfs/dbraw/zinc/41/63/36/574416336.db2.gz NEJBTASYEISMPS-LLVKDONJSA-N -1 3 278.308 1.170 1 0 endogenous,in-vitro CDAFHM CC(C)C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488374 574416362 /nfs/dbraw/zinc/41/63/62/574416362.db2.gz NOPDZHMGVOAAAH-NSHDSACASA-N -1 3 280.324 1.319 1 0 endogenous,in-vitro CDAFHM COC(=O)c1ccc2cc(C)c3c(c2c1)C(=O)[N-]C3=O ZINC000045260131 175337227 /nfs/dbraw/zinc/33/72/27/175337227.db2.gz CXBLCFJQCKGEKR-UHFFFAOYSA-N -1 3 269.256 1.818 1 0 CDAFHM O=C1C=C([O-])[C@@H](C[C@@H](O)Cc2cccc(O)c2)[C@@H](O)C1 ZINC000095099505 560062467 /nfs/dbraw/zinc/06/24/67/560062467.db2.gz OJMCMQWPBSLMDZ-UBHSHLNASA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM O=C1C=C([O-])C[C@H](O)[C@@H]1C[C@@H](O)Cc1cccc(O)c1 ZINC000095099505 560062468 /nfs/dbraw/zinc/06/24/68/560062468.db2.gz OJMCMQWPBSLMDZ-UBHSHLNASA-N -1 3 278.304 1.560 1 0 biogenic,in-vitro CDAFHM CC[C@H](C)C(NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000069487555 574416092 /nfs/dbraw/zinc/41/60/92/574416092.db2.gz WANLNHZWPASVHO-YUMQZZPRSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM C=C1N=C(C)C(C(=O)OCC)[C@H](C(=O)[O-])C1C(=O)OCC ZINC000006138430 170178798 /nfs/dbraw/zinc/17/87/98/170178798.db2.gz ACEKHSRBILOOQN-VSXLWIIGSA-N -1 3 297.307 1.805 1 0 CDAFHM Cc1cc(=O)n2nc(NCc3cccs3)[n-]c2n1 ZINC000009087984 170363278 /nfs/dbraw/zinc/36/32/78/170363278.db2.gz BZTLZAWPWDPLGO-UHFFFAOYSA-N -1 3 261.310 1.812 1 0 CDAFHM CSCCC(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487690 574416140 /nfs/dbraw/zinc/41/61/40/574416140.db2.gz MUEGWIANGVCMFQ-NSHDSACASA-N -1 3 296.392 1.711 1 0 endogenous,in-vitro CDAFHM CCN1c2ncccc2C(=O)Nc2c(C=O)cc(=O)[n-]c21 ZINC000014943457 170649076 /nfs/dbraw/zinc/64/90/76/170649076.db2.gz AIJXVHWXXSFREJ-UHFFFAOYSA-N -1 3 284.275 1.306 1 0 CDAFHM CC[C@@H](C)[C@H](N)C(=O)NC(CCSC)C(=O)[O-] ZINC000100387126 574417828 /nfs/dbraw/zinc/41/78/28/574417828.db2.gz SXISFODICXPVDE-APPZFPTMSA-N -1 3 262.375 1.514 1 0 endogenous,in-vitro CDAFHM CSCCC(NC(=O)[C@@H](N)CCSC)C(=O)[O-] ZINC000100387634 574418023 /nfs/dbraw/zinc/41/80/23/574418023.db2.gz JTESEIDSQJAHDW-ZETCQYMHSA-N -1 3 280.415 1.221 1 0 endogenous,in-vitro CDAFHM CC[C@@H](C)C([O-])=C1C(=O)[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772811 574418569 /nfs/dbraw/zinc/41/85/69/574418569.db2.gz XMZNDMLSWVBOKQ-ZHPDPMBESA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@@H](C)C(=O)C1=C([O-])[C@@H](O)[C@@H](CC=C(C)C)C1=O ZINC000100772811 574418570 /nfs/dbraw/zinc/41/85/70/574418570.db2.gz XMZNDMLSWVBOKQ-ZHPDPMBESA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM CC[C@@H](C)C(=O)C1=C([O-])[C@H](CC=C(C)C)[C@H](O)C1=O ZINC000100772811 574418571 /nfs/dbraw/zinc/41/85/71/574418571.db2.gz XMZNDMLSWVBOKQ-ZHPDPMBESA-N -1 3 266.337 1.703 1 0 endogenous,in-man CDAFHM COc1cccc(-n2c([O-])c3[nH]cccc-3c2=O)c1 ZINC000006737309 170236463 /nfs/dbraw/zinc/23/64/63/170236463.db2.gz DEHQCGGEUWEXPC-CQSZACIVSA-N -1 3 256.261 1.742 3 0 CDAFHM Cc1ccc(C=CC(=O)NN2CC(=O)[N-]C2=O)cc1Cl ZINC000039199380 174165720 /nfs/dbraw/zinc/16/57/20/174165720.db2.gz XASGQYWGPZNYGK-SNAWJCMRSA-N -1 3 293.710 1.245 1 0 CDAFHM CC[C@@H](C)[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387216 574417876 /nfs/dbraw/zinc/41/78/76/574417876.db2.gz HUWDMGFDMVZXJT-RNCFNFMXSA-N -1 3 294.351 1.709 1 0 endogenous,in-vitro CDAFHM CC(C)[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388893 574418472 /nfs/dbraw/zinc/41/84/72/574418472.db2.gz HWHDXCNCNHBPTH-LBPRGKRZSA-N -1 3 280.324 1.319 1 0 endogenous,in-vitro CDAFHM CSCCC(NC(=O)[C@H](N)CCSC)C(=O)[O-] ZINC000100387631 574417995 /nfs/dbraw/zinc/41/79/95/574417995.db2.gz JTESEIDSQJAHDW-SSDOTTSWSA-N -1 3 280.415 1.221 1 0 endogenous,in-vitro CDAFHM CCCN1CCO[C@H]2c3cc([O-])ccc3[S@](=O)C[C@@H]21 ZINC000026736211 171497410 /nfs/dbraw/zinc/49/74/10/171497410.db2.gz LMWAUEIFLCRUHZ-PJFSTRORSA-N -1 3 281.377 1.665 1 0 CDAFHM N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NCC(=O)[O-] ZINC000100388489 574418328 /nfs/dbraw/zinc/41/83/28/574418328.db2.gz WASGOXPMZOBGEP-SNVBAGLBSA-N -1 3 261.281 1.069 1 0 endogenous,in-vitro CDAFHM