smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(COc1ccccc1)=N\N=C1\S[C@H](C)C(=O)N1C ZINC000095576866 185011329 /nfs/dbraw/zinc/01/13/29/185011329.db2.gz QJNIZWCWDJJMGQ-UFOKKMACSA-N 0 0 291.376 2.391 1 30 CEEFRN CCC(=O)[C@@](O)(CC)[C@@]1(C=O)C=CC(Cl)=CC1 ZINC000201503244 344527458 /nfs/dbraw/zinc/52/74/58/344527458.db2.gz RQBKFVFCVGNTPQ-STQMWFEESA-N 0 0 256.729 2.375 2 30 CEEFRN O=C[C@@H]1CCC=C[C@@H]1NC(=O)OCc1ccccc1 ZINC000001613325 169725656 /nfs/dbraw/zinc/72/56/56/169725656.db2.gz UTIDXYKFNVAIAU-KBPBESRZSA-N 0 0 259.305 2.447 1 30 CEEFRN Cn1cc[n+](COCCCCc2ccccc2)c1/C=N/[O-] ZINC000005764937 170138532 /nfs/dbraw/zinc/13/85/32/170138532.db2.gz JXRBCDAIIMKNID-UHFFFAOYSA-O 0 0 288.371 2.118 1 30 CEEFRN C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3 ZINC000005843223 170146624 /nfs/dbraw/zinc/14/66/24/170146624.db2.gz DUQONUJDFSRMQE-KPHNHPKPSA-N 0 0 264.321 2.383 1 30 CEEFRN C=C(COC(C)=O)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1 ZINC000005884334 170149898 /nfs/dbraw/zinc/14/98/98/170149898.db2.gz JQYIMVNLVAAGIC-AWEZNQCLSA-N 0 0 276.288 2.018 1 30 biogenic CEEFRN Cc1cccc(/C=N\NC(=S)N2CCCCC2)n1 ZINC000005956586 170162234 /nfs/dbraw/zinc/16/22/34/170162234.db2.gz YFCZEYSSYGJTIZ-UVTDQMKNSA-N 0 0 262.382 2.084 1 30 CEEFRN C/C(=N\NC(=S)NC(C)(C)C)c1ccccn1 ZINC000006003816 170167032 /nfs/dbraw/zinc/16/70/32/170167032.db2.gz LUHMLCJMYUCKTQ-OQLLNIDSSA-N 0 0 250.371 2.068 1 30 CEEFRN COC1=CC(=O)c2nc(-c3ccc(C)cn3)ccc2C1=O ZINC000026288600 171478420 /nfs/dbraw/zinc/47/84/20/171478420.db2.gz KTQJUMPIXHINIK-UHFFFAOYSA-N 0 0 280.283 2.361 1 30 CEEFRN Cc1cn2cc(C(N)=O)cc2c(C#Cc2ccsc2)n1 ZINC000029125237 171586662 /nfs/dbraw/zinc/58/66/62/171586662.db2.gz PXPTVWFVDWASDG-UHFFFAOYSA-N 0 0 281.340 2.203 1 30 CEEFRN Cc1[nH]c2ccc(C#N)cc2c(=O)c1Br ZINC000045202892 175327235 /nfs/dbraw/zinc/32/72/35/175327235.db2.gz LHDMODINLYLIRV-UHFFFAOYSA-N 0 0 263.094 2.471 1 30 CEEFRN N#Cc1ccc2c(c1)-c1nncn1Cc1c(Cl)ncn1-2 ZINC000045258658 175337159 /nfs/dbraw/zinc/33/71/59/175337159.db2.gz IMKFDAJEBFMGOD-UHFFFAOYSA-N 0 0 282.694 2.018 1 30 CEEFRN C=CCCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O ZINC000045285695 175353325 /nfs/dbraw/zinc/35/33/25/175353325.db2.gz CKWXNKGISRYRSO-OLZOCXBDSA-N 0 0 293.363 2.226 1 30 CEEFRN CC(=O)Nc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)cc1 ZINC000072172056 176332956 /nfs/dbraw/zinc/33/29/56/176332956.db2.gz ROSXMJNBQPQWKJ-JXMROGBWSA-N 0 0 288.347 2.142 1 30 CEEFRN C=C1[C@H]2[C@@H](CO)C[C@@H]([C@]1(C)C1CCCC1)[C@]2(O)OC ZINC000085546524 560070604 /nfs/dbraw/zinc/07/06/04/560070604.db2.gz VQTJZPSUWNUFMB-DGVSKKNDSA-N 0 0 266.381 2.332 1 30 biogenic,in-vitro CEEFRN CC1=CC(=O)C[C@@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2 ZINC000100776854 574418681 /nfs/dbraw/zinc/41/86/81/574418681.db2.gz FWLWCLDHPUPCHO-DHMWGJHJSA-N 0 0 252.354 2.071 1 30 endogenous,in-man CEEFRN COCCSc1nnc(-c2cccc(C#N)c2)n1C ZINC000004966501 170046407 /nfs/dbraw/zinc/04/64/07/170046407.db2.gz JUQOHHAILSTQRK-UHFFFAOYSA-N 0 0 274.349 2.092 3 30 CEEFRN C=CCNC(=S)N1c2ccccc2NC(=O)C[C@H]1C ZINC000005550800 170112141 /nfs/dbraw/zinc/11/21/41/170112141.db2.gz ZVOYJKVGQCQKBD-SNVBAGLBSA-N 0 0 275.377 2.284 1 30 CEEFRN CC[C@@H](C)NC(=S)N/N=C(\C)c1ccccn1 ZINC000006003802 170167023 /nfs/dbraw/zinc/16/70/23/170167023.db2.gz VVADGNWOIMEZIO-BNXJGPFFSA-N 0 0 250.371 2.068 1 30 CEEFRN O=S(=O)(C/C(=N\O)c1ccccc1)c1ccccc1 ZINC000006514100 170208791 /nfs/dbraw/zinc/20/87/91/170208791.db2.gz WVUQXZSJMSIFGV-CCEZHUSRSA-N 0 0 275.329 2.339 1 30 CEEFRN S=C(N/N=C/c1ccccn1)N1CC2CCC(CC2)C1 ZINC000008382206 170334099 /nfs/dbraw/zinc/33/40/99/170334099.db2.gz SOFPDFXZPLBDHW-RQZCQDPDSA-N 0 0 288.420 2.412 1 30 CEEFRN C#CCOc1ccc2occ(CCNC(C)=O)c2c1 ZINC000013781795 170593695 /nfs/dbraw/zinc/59/36/95/170593695.db2.gz QRKSVYCUGWSWOX-UHFFFAOYSA-N 0 0 257.289 2.123 1 30 CEEFRN CC(C)(C)NC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 ZINC000029127160 171587313 /nfs/dbraw/zinc/58/73/13/171587313.db2.gz TWWNDIRQIJHBFL-VDXACTLNSA-N 0 0 296.352 2.449 1 30 CEEFRN C=C1C[C@@H](C/C(C)=C/C[C@H]2CC(=C)C(=O)O2)OC1=O ZINC000033849453 171822602 /nfs/dbraw/zinc/82/26/02/171822602.db2.gz HSGQEFWCDPPHTG-VUJYPCKJSA-N 0 0 262.305 2.456 1 30 CEEFRN C[C@@H]1CCC(=NNc2ccccc2)c2ncc(C#N)c(=O)n21 ZINC000040641505 174364144 /nfs/dbraw/zinc/36/41/44/174364144.db2.gz MPPOKYICCNNGGB-OHARDZCESA-N 0 0 293.330 2.286 1 30 CEEFRN NC(N)=NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000045168340 175319555 /nfs/dbraw/zinc/31/95/55/175319555.db2.gz ZLCVRJYWKQGGFA-UHFFFAOYSA-N 0 0 280.637 2.164 1 30 CEEFRN COc1ccc(C(=O)/C=C/c2ccc3no[n+]([O-])c3c2)cc1 ZINC000045258560 175337078 /nfs/dbraw/zinc/33/70/78/175337078.db2.gz LICSHANBVQFKHV-YCRREMRBSA-N 0 0 296.282 2.366 1 30 CEEFRN C=CCNC(=S)N/N=C/C=C/c1cccs1 ZINC000045357165 175362100 /nfs/dbraw/zinc/36/21/00/175362100.db2.gz POXJBZZKCVHQAW-WOXYBUCVSA-N 0 0 251.380 2.397 1 30 CEEFRN CCCCCC[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC ZINC000049069772 520110519 /nfs/dbraw/zinc/11/05/19/520110519.db2.gz LCUBDAXGGCWBGY-YLSINNKHSA-N 0 0 282.336 2.205 1 30 CEEFRN CCc1cccc(NC(=O)CCCCC(=O)NO)c1 ZINC000049109994 521749126 /nfs/dbraw/zinc/74/91/26/521749126.db2.gz YIWRHWLVVQLQGU-UHFFFAOYSA-N 0 0 264.325 2.253 1 30 in-vivo CEEFRN CCCCCCC[C@@H](O)[C@@H](O)CC#CC#CC(=O)CC ZINC000085583433 571783382 /nfs/dbraw/zinc/78/33/82/571783382.db2.gz VNLATJUGAZKQEH-SJORKVTESA-N 0 0 278.392 2.445 1 30 endogenous,in-man CEEFRN CC1=CC(=O)C[C@H](C)[C@]12CC[C@@H]([C@@](C)(O)CO)C2 ZINC000015117063 574413785 /nfs/dbraw/zinc/41/37/85/574413785.db2.gz FWLWCLDHPUPCHO-NEBZKDRISA-N 0 0 252.354 2.071 1 30 endogenous,in-man CEEFRN O=C1C=C(NCCO)C(=O)c2ccc(-c3ccccc3)nc21 ZINC000095613797 185016624 /nfs/dbraw/zinc/01/66/24/185016624.db2.gz BASITYLLVKCSSG-NBVRZTHBSA-N 0 0 294.310 2.277 1 30 CEEFRN COc1nc(C)nc(/N=C(\C)c2ccc(O)cc2)n1 ZINC000096932879 185132109 /nfs/dbraw/zinc/13/21/09/185132109.db2.gz HQARDQLHSIVHOG-RIYZIHGNSA-N 0 0 258.281 2.035 1 30 CEEFRN C=C(C)[C@H](O)Cc1c(OC)c2ccccc2n(C)c1=O ZINC000015149439 290836613 /nfs/dbraw/zinc/83/66/13/290836613.db2.gz VGHOSFQUGUUEOL-CQSZACIVSA-N 0 0 273.332 2.027 1 30 biogenic,in-vitro CEEFRN N#CNC(=NCc1ccccc1)NCc1ccccc1 ZINC000005810850 170142045 /nfs/dbraw/zinc/14/20/45/170142045.db2.gz PTFWGFJDEBNFNZ-UHFFFAOYSA-N 0 0 264.332 2.403 1 30 CEEFRN C=C[C@]1(C)OC2(CCN(C(=O)OCC)CC2)O[C@@H]1C ZINC000006001627 170166942 /nfs/dbraw/zinc/16/69/42/170166942.db2.gz NRWRWRMPEGJCID-YPMHNXCESA-N 0 0 269.341 2.315 1 30 CEEFRN CC[C@H](C)NC(=S)N/N=C(\C)c1ccccn1 ZINC000006003805 170166992 /nfs/dbraw/zinc/16/69/92/170166992.db2.gz VVADGNWOIMEZIO-JLBUCRLOSA-N 0 0 250.371 2.068 1 30 CEEFRN C=C(C)COC(=O)[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC(=C)C ZINC000017285120 170731884 /nfs/dbraw/zinc/73/18/84/170731884.db2.gz NSGOWXXXQXSFTF-LVEBTZEWSA-N 0 0 294.347 2.019 3 30 CEEFRN CCC[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C1CCCC1 ZINC000027558656 171522028 /nfs/dbraw/zinc/52/20/28/171522028.db2.gz QUBRPYRDLRJWBB-AWEZNQCLSA-O 0 0 280.392 2.454 1 30 CEEFRN N#Cc1ccc2c(c1)-c1ncnn1Cc1c(Cl)ncn1-2 ZINC000035994728 172428000 /nfs/dbraw/zinc/42/80/00/172428000.db2.gz SSSRWURHRSXSDC-UHFFFAOYSA-N 0 0 282.694 2.018 1 30 CEEFRN CC(C)(C)O[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 ZINC000071294755 176112066 /nfs/dbraw/zinc/11/20/66/176112066.db2.gz UPRLUYVXYQKYJZ-VXGBXAGGSA-N 0 0 284.352 2.241 1 30 CEEFRN C=C1CC/C=C(\CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O ZINC000229758671 277812451 /nfs/dbraw/zinc/81/24/51/277812451.db2.gz KAMJEJATROMPAT-BEPVVNHOSA-N 0 0 292.375 2.420 1 30 CEEFRN C[C@@H]1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@@H]12 ZINC000095912439 560057159 /nfs/dbraw/zinc/05/71/59/560057159.db2.gz NEDIZKCLFIUESJ-NKRKBIQJSA-N 0 0 266.337 2.053 1 30 biogenic,in-vitro CEEFRN CCOc1ccc(/C(C/C=N/OC)=N\OC)cc1 ZINC000098081837 185684942 /nfs/dbraw/zinc/68/49/42/185684942.db2.gz MUTZPDOTYBCARQ-BZTGPAQBSA-N 0 0 250.298 2.458 1 30 CEEFRN CC(=NN=c1[nH]c2ccccc2o1)c1ncccn1 ZINC000005831280 170145009 /nfs/dbraw/zinc/14/50/09/170145009.db2.gz FTVKANYOVYWVHC-MFOYZWKCSA-N 0 0 253.265 2.454 1 30 CEEFRN CCn1c2nc(C)ccc2c(N2CCCC2)c(C#N)c1=O ZINC000026379554 171480947 /nfs/dbraw/zinc/48/09/47/171480947.db2.gz XDHCBXCABCBGRZ-UHFFFAOYSA-N 0 0 282.347 2.197 1 30 CEEFRN COc1cc2nc(C#N)nc(OC(C)C)c2cc1OC ZINC000026386335 171481508 /nfs/dbraw/zinc/48/15/08/171481508.db2.gz VXTKLSXHZWONIX-UHFFFAOYSA-N 0 0 273.292 2.306 1 30 CEEFRN COC1(c2cc(=O)c3ccccc3o2)C=CC(=O)C=C1 ZINC000028710339 171571477 /nfs/dbraw/zinc/57/14/77/171571477.db2.gz YBKSYSRMEXXFMZ-UHFFFAOYSA-N 0 0 268.268 2.330 1 30 CEEFRN C#C[C@@]1(O)C(OC)=C[C@H]2C(=O)[C@@H]1[C@H](c1ccccc1)[C@H]2C ZINC000036381834 172627369 /nfs/dbraw/zinc/62/73/69/172627369.db2.gz XTQDHEQHPPRALX-ZSHKUORVSA-N 0 0 282.339 2.130 1 30 CEEFRN CC(=O)OCC[C@@](C)(Cl)C[C@H]1O[C@@H](C)C=CC1=O ZINC000040488650 174290419 /nfs/dbraw/zinc/29/04/19/174290419.db2.gz CKHYYQVBPWRELL-ZWKOPEQDSA-N 0 0 274.744 2.240 1 30 CEEFRN C=C1C(=O)C(OC)=C(OC)C(=O)C1c1ccccc1 ZINC000043462922 175052129 /nfs/dbraw/zinc/05/21/29/175052129.db2.gz ZIHMUOWSYWXBMP-UHFFFAOYSA-N 0 0 258.273 2.116 1 30 CEEFRN CCCCCCCC[S@](=O)CC(O)(O)C(F)(F)F ZINC000044386846 175169960 /nfs/dbraw/zinc/16/99/60/175169960.db2.gz STLHLJNIPYIZBS-GOSISDBHSA-N 0 0 290.347 2.339 1 30 CEEFRN COC(=O)OCc1cncn1Cc1ccc(C#N)cc1 ZINC000045356642 175362108 /nfs/dbraw/zinc/36/21/08/175362108.db2.gz MZMUAOKANBWLRV-UHFFFAOYSA-N 0 0 271.276 2.086 1 30 CEEFRN O=C(NO)c1c(O)cccc1OCc1ccc(F)cc1 ZINC000072113237 176318496 /nfs/dbraw/zinc/31/84/96/176318496.db2.gz RRHLMCDVAVYJBC-UHFFFAOYSA-N 0 0 277.251 2.229 1 30 CEEFRN NC(=S)N/N=C(\c1ccc(Cl)cc1)c1ccccn1 ZINC000072118748 176319001 /nfs/dbraw/zinc/31/90/01/176319001.db2.gz UCJHHOJZALJYHV-SFQUDFHCSA-N 0 0 290.779 2.321 1 30 CEEFRN COc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)cc1OC ZINC000072173128 176333530 /nfs/dbraw/zinc/33/35/30/176333530.db2.gz PAZUIHDYODZZSY-SOFGYWHQSA-N 0 0 291.347 2.201 1 30 CEEFRN CC(=O)C=Cc1c(=O)[nH]cnc1Oc1ccccc1C(C)=O ZINC000072177722 176334378 /nfs/dbraw/zinc/33/43/78/176334378.db2.gz BATOBHRXMQHFCJ-BQYQJAHWSA-N 0 0 298.298 2.367 1 30 CEEFRN CC(C)(C)COc1ncccc1/C(=N/O)n1ccnc1 ZINC000072186529 176335639 /nfs/dbraw/zinc/33/56/39/176335639.db2.gz SZTDPVIGLHXKGZ-ATVHPVEESA-N 0 0 274.324 2.387 1 30 CEEFRN CC1CC(=O)C(O)=C(c2ccccc2Br)N1C ZINC000061936383 520851694 /nfs/dbraw/zinc/85/16/94/520851694.db2.gz KWOIRCVBFYZBBE-CHWSQXEVSA-N 0 0 296.164 2.269 3 30 CEEFRN [N-]=[N+]=Nc1cc(CN2C=CNC2=C[N+](=O)[O-])cnc1Cl ZINC000055783076 526390714 /nfs/dbraw/zinc/39/07/14/526390714.db2.gz NMGADMTVIOCZJP-RMKNXTFCSA-N 0 0 293.674 2.101 1 30 CEEFRN C=C1C(=O)C[C@H]2[C@H]1CC[C@]1(C)O[C@@]13C(=O)C=C(C)[C@H]23 ZINC000095911286 560058262 /nfs/dbraw/zinc/05/82/62/560058262.db2.gz YUDGGKIEGUCIRN-APVVIDPYSA-N 0 0 258.317 2.215 1 30 biogenic,in-vitro CEEFRN C[C@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C ZINC000096941758 185133637 /nfs/dbraw/zinc/13/36/37/185133637.db2.gz UOUTXIQVXIJXJS-FZZIBODNSA-N 0 0 286.331 2.016 1 30 CEEFRN COC(=O)c1ccc(CCC2=CC(=O)C=CC2=O)cc1 ZINC000001857442 169760811 /nfs/dbraw/zinc/76/08/11/169760811.db2.gz BTNNCURRMDNBNL-UHFFFAOYSA-N 0 0 270.284 2.040 1 30 CEEFRN O=C1c2ccc(O)cc2O[C@]2(O)Oc3ccccc3C=C12 ZINC000005822848 170144003 /nfs/dbraw/zinc/14/40/03/170144003.db2.gz MHUIMPYETBTSBU-MRXNPFEDSA-N 0 0 282.251 2.089 1 30 CEEFRN O=C1Nc2ccccc2C1=NNc1ccc(O)cc1 ZINC000006345071 170194528 /nfs/dbraw/zinc/19/45/28/170194528.db2.gz LFXZZAGQLCYSHU-UHFFFAOYSA-N 0 0 253.261 2.161 1 30 CEEFRN CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)/C(C)=C/CC=C(C)C ZINC000040379831 174250055 /nfs/dbraw/zinc/25/00/55/174250055.db2.gz MPHNNILNEMYKKC-KUACCMMPSA-N 0 0 280.364 2.167 1 30 CEEFRN C=CCNC(=S)N/N=C/C=C/C=C/c1ccco1 ZINC000045352245 175361557 /nfs/dbraw/zinc/36/15/57/175361557.db2.gz SXWOYFSYQUMJNE-LSSSNMCYSA-N 0 0 261.350 2.485 1 30 CEEFRN CCC[C@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32 ZINC000072106447 176316260 /nfs/dbraw/zinc/31/62/60/176316260.db2.gz HSBHYZDFZDLDBB-HNNXBMFYSA-N 0 0 292.718 2.377 1 30 CEEFRN CC(C)(C)NC(=O)C(=O)/C=C/c1ccc(C#N)cc1 ZINC000072172260 176333255 /nfs/dbraw/zinc/33/32/55/176333255.db2.gz WHFZWTSGCOCCDL-CMDGGOBGSA-N 0 0 256.305 2.055 1 30 CEEFRN CCCCC(=O)ON1C(=O)COc2ccc(F)cc21 ZINC000103221038 534956541 /nfs/dbraw/zinc/95/65/41/534956541.db2.gz YYCXOCZEXPTWMQ-UHFFFAOYSA-N 0 0 267.256 2.200 1 30 CEEFRN CC1=CC(=O)C[C@@H](C)[C@@]12CC[C@H]([C@@](C)(O)CO)C2 ZINC000100776856 574418687 /nfs/dbraw/zinc/41/86/87/574418687.db2.gz FWLWCLDHPUPCHO-PAPYEOQZSA-N 0 0 252.354 2.071 1 30 endogenous,in-man CEEFRN N#C[C@@]1([C@H]2CC(=O)N(c3ccccc3)C2=O)CCCCC1=O ZINC000103009584 185802836 /nfs/dbraw/zinc/80/28/36/185802836.db2.gz UYYXZAWHOKHEEU-SUMWQHHRSA-N 0 0 296.326 2.219 1 30 CEEFRN C=CCNc1nc(Nc2ccc(OC)cc2)nc(OC)n1 ZINC000005027568 170057851 /nfs/dbraw/zinc/05/78/51/170057851.db2.gz IJRWPFMLNPICFY-UHFFFAOYSA-N 0 0 287.323 2.230 3 30 CEEFRN O=C1/C(=C/c2ccccn2)CNC/C1=C/c1ccccn1 ZINC000035000882 171926627 /nfs/dbraw/zinc/92/66/27/171926627.db2.gz GXFKPANENAOEOK-ZKLMZBBOSA-N 0 0 277.327 2.116 1 30 CEEFRN CC(C)C[C@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1 ZINC000035276484 172096281 /nfs/dbraw/zinc/09/62/81/172096281.db2.gz LUOBGWSINJEFCD-LBPRGKRZSA-N 0 0 298.770 2.124 1 30 CEEFRN CN=C(NC#N)NCCSCc1cc2ccccc2[nH]1 ZINC000040465325 174274467 /nfs/dbraw/zinc/27/44/67/174274467.db2.gz QWEDXLIMYGOBLK-UHFFFAOYSA-N 0 0 287.392 2.047 1 30 CEEFRN Oc1ccc(/C=N/NC(=S)Nc2ccccc2O)cc1 ZINC000040872532 174426965 /nfs/dbraw/zinc/42/69/65/174426965.db2.gz MNHHMLBIGOJNJI-OQLLNIDSSA-N 0 0 287.344 2.418 1 30 CEEFRN C=CC[C@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32 ZINC000072107249 176317058 /nfs/dbraw/zinc/31/70/58/176317058.db2.gz VJPYBPXHFDKODK-HNNXBMFYSA-N 0 0 290.702 2.153 1 30 CEEFRN CC1=C2C[C@@H](C(C)(C)O)CC[C@@]2(C)C[C@@H](O)C1=O ZINC000100778897 571829671 /nfs/dbraw/zinc/82/96/71/571829671.db2.gz YLPXRNRUEGWUKL-NVBFEUDRSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)C[C@H](O)C1=O ZINC000015057977 574413731 /nfs/dbraw/zinc/41/37/31/574413731.db2.gz YLPXRNRUEGWUKL-IFUGULHKSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN C/C1=C/[C@H](O)C[C@]2(C)O[C@H]2[C@H](O)[C@H](C(C)C)CC1 ZINC000085799255 179173029 /nfs/dbraw/zinc/17/30/29/179173029.db2.gz SIRCULICGXIYIW-LJKUIOKNSA-N 0 0 254.370 2.268 1 30 CEEFRN Oc1cccc(CN=Nc2cnc3ccccc3n2)c1O ZINC000103257984 185822775 /nfs/dbraw/zinc/82/27/75/185822775.db2.gz UNXJYUGXNLCILS-CAOOACKPSA-N 0 0 280.287 2.487 1 30 CEEFRN C=C1C(=O)O[C@H]2[C@@H]3[C@H]1CC[C@@H](C)[C@@H]3CC[C@@]2(C)O ZINC000095909664 290837398 /nfs/dbraw/zinc/83/73/98/290837398.db2.gz YDQMBNMUQASHKN-IEFGFUDGSA-N 0 0 250.338 2.291 1 30 biogenic,in-vitro CEEFRN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(F)cc1 ZINC000005191647 170075312 /nfs/dbraw/zinc/07/53/12/170075312.db2.gz OBZBUDFKYOCNBY-GFCCVEGCSA-N 0 0 264.325 2.208 3 30 CEEFRN C#CCn1ncnc1C(O)(c1ccccc1)c1ccccc1 ZINC000005380594 170092027 /nfs/dbraw/zinc/09/20/27/170092027.db2.gz XEYUUSWSMCVMBR-UHFFFAOYSA-N 0 0 289.338 2.196 3 30 CEEFRN CC(=NN=c1[nH]c2ccccc2[nH]1)c1cnccn1 ZINC000005544299 170111126 /nfs/dbraw/zinc/11/11/26/170111126.db2.gz NPJNZRCBNBIANC-GIJQJNRQSA-N 0 0 252.281 2.189 1 30 CEEFRN Cc1ccc(S(=O)(=O)N2C[C@H]2CCCCC=O)cc1 ZINC000005837209 170145444 /nfs/dbraw/zinc/14/54/44/170145444.db2.gz GSJXLMQTTRDRTE-AFYYWNPRSA-N 0 0 281.377 2.127 1 30 CEEFRN O=C1C=C(N2CC2)C(=O)c2ccc(-c3ccccc3)nc21 ZINC000026832751 171500377 /nfs/dbraw/zinc/50/03/77/171500377.db2.gz QVIFZZCONYCRNV-UHFFFAOYSA-N 0 0 276.295 2.327 1 30 CEEFRN CC(=O)OCC[C@](C)(Cl)C[C@H]1O[C@H](C)C=CC1=O ZINC000027314582 171512879 /nfs/dbraw/zinc/51/28/79/171512879.db2.gz CKHYYQVBPWRELL-WQAKAFBOSA-N 0 0 274.744 2.240 1 30 CEEFRN Cc1cccnc1C#Cc1ccccc1S(C)(=O)=O ZINC000029123896 171586872 /nfs/dbraw/zinc/58/68/72/171586872.db2.gz LFQPWZLFQKDVHB-UHFFFAOYSA-N 0 0 271.341 2.193 1 30 CEEFRN C=C[C@H](O)C#CC#C[C@@H](O)[C@H]1O[C@@H]1CCCCCCC ZINC000044418863 175173431 /nfs/dbraw/zinc/17/34/31/175173431.db2.gz UJQVRPFUQYYCTH-YLFCFFPRSA-N 0 0 276.376 2.029 1 30 CEEFRN Cc1ccccc1NC(=O)NOCCCCCC(=O)NO ZINC000095593442 185014399 /nfs/dbraw/zinc/01/43/99/185014399.db2.gz WOQXUEVUBRBKAN-UHFFFAOYSA-N 0 0 295.339 2.114 1 30 CEEFRN O=C(C[C@@H](O)c1ccc(OCc2ccccc2)cc1)NO ZINC000096931623 185132324 /nfs/dbraw/zinc/13/23/24/185132324.db2.gz VDLJOYYXZLZHFP-OAHLLOKOSA-N 0 0 287.315 2.195 1 30 CEEFRN COC1=CC(=O)[C@@H]2[C@H](C)[C@@H](c3ccccc3)[C@H]2C1=O ZINC000103134523 185810048 /nfs/dbraw/zinc/81/00/48/185810048.db2.gz FXGRHVYORAQGKF-JUTUQKRISA-N 0 0 256.301 2.334 1 30 CEEFRN C[C@@H]1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC[C@]3(C)O[C@H]3C[C@@H]12 ZINC000103559297 290845089 /nfs/dbraw/zinc/84/50/89/290845089.db2.gz NEDIZKCLFIUESJ-RAIGVUGSSA-N 0 0 266.337 2.053 1 30 biogenic,in-vitro CEEFRN CSc1c(C#N)c(N)n(-c2ccc(C)cc2)c(=O)c1C#N ZINC000001858399 169760998 /nfs/dbraw/zinc/76/09/98/169760998.db2.gz IYMRICVAIBMPNR-UHFFFAOYSA-N 0 0 296.355 2.193 1 30 CEEFRN CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H]1CC#N ZINC000005810986 170142024 /nfs/dbraw/zinc/14/20/24/170142024.db2.gz IMNLQMSFODLWLY-CQSZACIVSA-N 0 0 298.342 2.396 1 30 CEEFRN O=C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1 ZINC000005939204 170159133 /nfs/dbraw/zinc/15/91/33/170159133.db2.gz GEBCMIXSWGTRGO-IUODEOHRSA-N 0 0 291.310 2.393 1 30 CEEFRN CCOC(=O)C1=Cc2cc(Cl)ccc2CC1=O ZINC000027199175 171510210 /nfs/dbraw/zinc/51/02/10/171510210.db2.gz FASLNCHQWZDEHV-UHFFFAOYSA-N 0 0 250.681 2.412 1 30 CEEFRN O=C1C[C@H]2CCC3=C(C(=O)c4ccccc4C3=O)[C@H]2O1 ZINC000029213596 171589667 /nfs/dbraw/zinc/58/96/67/171589667.db2.gz QUQVIQABQARHJO-BCTVWOGZSA-N 0 0 268.268 2.088 1 30 CEEFRN N#Cc1nc2ccc3c(nnn3-c3ccncc3)c2s1 ZINC000045285754 175353535 /nfs/dbraw/zinc/35/35/35/175353535.db2.gz ONZZAZYOHRBZSA-UHFFFAOYSA-N 0 0 278.300 2.297 1 30 CEEFRN Cc1ccc(C#Cc2ccc3c(n2)CCN(C)C3=O)cc1 ZINC000071340614 176130195 /nfs/dbraw/zinc/13/01/95/176130195.db2.gz HLTKIIWHBYCWHU-UHFFFAOYSA-N 0 0 276.339 2.418 1 30 CEEFRN O=C1c2c(cccc2O)O/C1=C\c1ccc(O)cc1O ZINC000072107034 176316204 /nfs/dbraw/zinc/31/62/04/176316204.db2.gz WVRNOEWVWZHYDM-MLPAPPSSSA-N 0 0 270.240 2.420 1 30 CEEFRN CC(=O)C=Cc1c(=O)[nH]cnc1Oc1cccc(C(C)=O)c1 ZINC000072177908 176334185 /nfs/dbraw/zinc/33/41/85/176334185.db2.gz LDHPMJDFFSTPQH-VOTSOKGWSA-N 0 0 298.298 2.367 1 30 CEEFRN N#Cc1c2ccccc2[n+]([O-])n1-c1ccc([N+](=O)[O-])cc1 ZINC000066263192 526534250 /nfs/dbraw/zinc/53/42/50/526534250.db2.gz UJWLWEKMNHSNMA-UHFFFAOYSA-N 0 0 280.243 2.044 1 30 CEEFRN CC(C)=C1C[C@@H]2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1=O ZINC000027085544 560091680 /nfs/dbraw/zinc/09/16/80/560091680.db2.gz TXIKNNOOLCGADE-RJZRQDKASA-N 0 0 252.354 2.214 1 30 biogenic,in-vitro CEEFRN CCCCCCC[C@@H](O)[C@H](O)CC#CC#CC(=O)CC ZINC000085583426 571783376 /nfs/dbraw/zinc/78/33/76/571783376.db2.gz VNLATJUGAZKQEH-IAGOWNOFSA-N 0 0 278.392 2.445 1 30 endogenous,in-man CEEFRN CCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O ZINC000095588648 185012131 /nfs/dbraw/zinc/01/21/31/185012131.db2.gz KDEVQSDAGAIJNU-SFHVURJKSA-N 0 0 262.330 2.498 1 30 CEEFRN C=CCc1c(C)n2cc(-c3noc(C)n3)nc2nc1OC ZINC000013822379 170599282 /nfs/dbraw/zinc/59/92/82/170599282.db2.gz FDJGUCOAFOCTKT-UHFFFAOYSA-N 0 0 285.307 2.133 1 30 CEEFRN O=C1C=CC(O)(c2nc3cc(F)ccc3s2)C=C1 ZINC000040568238 174337818 /nfs/dbraw/zinc/33/78/18/174337818.db2.gz XKPRKDMDJWBRLI-UHFFFAOYSA-N 0 0 261.277 2.318 1 30 CEEFRN CCCCCCCC[S@@](=O)CC(O)(O)C(F)(F)F ZINC000044386843 175170072 /nfs/dbraw/zinc/17/00/72/175170072.db2.gz STLHLJNIPYIZBS-SFHVURJKSA-N 0 0 290.347 2.339 1 30 CEEFRN CC[C@H](C=O)NC(=O)c1cccc(C(F)(F)F)c1 ZINC000064559072 517811633 /nfs/dbraw/zinc/81/16/33/517811633.db2.gz BXZCQIXITWILKZ-SNVBAGLBSA-N 0 0 259.227 2.413 1 30 in-vivo CEEFRN C=CCc1c(C)c2cc(C(N)=O)c(N)nc2nc1Cl ZINC000095556414 185008877 /nfs/dbraw/zinc/00/88/77/185008877.db2.gz DCVSNQHGWFCKQC-UHFFFAOYSA-N 0 0 276.727 2.001 1 30 CEEFRN C/C(COc1ccccc1)=N\N=C1\SCC(=O)N1C ZINC000095572803 185010171 /nfs/dbraw/zinc/01/01/71/185010171.db2.gz ANCXTGXEOUBSFR-MRKNTEETSA-N 0 0 277.349 2.003 1 30 CEEFRN CC1=C(CO)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1=O ZINC000095576107 185010832 /nfs/dbraw/zinc/01/08/32/185010832.db2.gz PHZGKUZKHJILNS-SOUVJXGZSA-N 0 0 252.354 2.073 1 30 CEEFRN COc1nc(C)nc(/N=C(\C)c2cc(C)ccc2O)n1 ZINC000096932882 185131949 /nfs/dbraw/zinc/13/19/49/185131949.db2.gz SUSPPEYZNOGTBS-OQLLNIDSSA-N 0 0 272.308 2.343 1 30 CEEFRN COc1ccccc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000101655084 185752434 /nfs/dbraw/zinc/75/24/34/185752434.db2.gz LAHOQTWVNSOLJR-OVCLIPMQSA-N 0 0 277.276 2.477 1 30 CEEFRN C=CN1C(C)=C(C(C)=O)NN1c1cccc(OC)c1 ZINC000103295607 185827481 /nfs/dbraw/zinc/82/74/81/185827481.db2.gz OQUMHKRIUVYVLL-UHFFFAOYSA-N 0 0 259.309 2.201 1 30 CEEFRN C=CCN(C(C)=O)C1=NN[C@H](c2cccs2)S1 ZINC000169338339 188659420 /nfs/dbraw/zinc/65/94/20/188659420.db2.gz AUCUDCOHUCYOGR-JTQLQIEISA-N 0 0 267.379 2.389 1 30 CEEFRN C=C(COC(C)=O)[C@H]1Cc2cc(O)c(C(C)=O)cc2O1 ZINC000005884330 170149755 /nfs/dbraw/zinc/14/97/55/170149755.db2.gz JQYIMVNLVAAGIC-CQSZACIVSA-N 0 0 276.288 2.018 1 30 CEEFRN Cc1ccc(-c2ccc(/C=N\NC(N)=S)o2)cc1 ZINC000013110413 170531796 /nfs/dbraw/zinc/53/17/96/170531796.db2.gz OQNMVFPLSUVOOM-NVNXTCNLSA-N 0 0 259.334 2.422 1 30 CEEFRN CC(=O)C[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000026980691 171504851 /nfs/dbraw/zinc/50/48/51/171504851.db2.gz JYOSJNXUILCDOY-GXTWGEPZSA-N 0 0 259.305 2.153 1 30 CEEFRN N#Cc1c(N)nc2c(c1-c1cccc(N)c1)C(=O)CCC2 ZINC000028871934 171579709 /nfs/dbraw/zinc/57/97/09/171579709.db2.gz SLNXCSRBWPDLBA-UHFFFAOYSA-N 0 0 278.315 2.304 1 30 CEEFRN Cc1cn2cc(C(N)=O)cc2c(C#Cc2ccccc2F)n1 ZINC000029125265 171586811 /nfs/dbraw/zinc/58/68/11/171586811.db2.gz XMBHTBQFNNIYCN-UHFFFAOYSA-N 0 0 293.301 2.281 1 30 CEEFRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(OC)[C@@H]1CC[C@@](C)(O)[C@@H]12 ZINC000040431110 174259837 /nfs/dbraw/zinc/25/98/37/174259837.db2.gz NADODSHYBZXLJH-KTSCVPDNSA-N 0 0 280.364 2.060 1 30 CEEFRN C/C=C/[C@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N ZINC000004127396 277747525 /nfs/dbraw/zinc/74/75/25/277747525.db2.gz UONFUGQBFVVMOT-CXTHHPOCSA-N 0 0 296.330 2.399 2 30 CEEFRN C=C[C@H](c1ccc(O)cc1)C1=CC(=O)C(OC)=CC1=O ZINC000003197541 560188668 /nfs/dbraw/zinc/18/86/68/560188668.db2.gz DLCVFIMWFKVRTM-GFCCVEGCSA-N 0 0 270.284 2.270 3 30 biogenic,in-vitro CEEFRN CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)CC ZINC000100776585 571822159 /nfs/dbraw/zinc/82/21/59/571822159.db2.gz ZEWGSHDZCDJZJF-GVDBMIGSSA-N 0 0 280.408 2.237 1 30 endogenous,in-man CEEFRN O=C(CCCCCn1nncc1-c1ccccc1)NO ZINC000096911138 185128894 /nfs/dbraw/zinc/12/88/94/185128894.db2.gz UERPGBWXIAEWMY-UHFFFAOYSA-N 0 0 274.324 2.011 1 30 CEEFRN CC1=C[C@]23O[C@]2(CC(C)(C)C3=O)[C@H](C)CC[C@@H]1O ZINC000096911616 185129596 /nfs/dbraw/zinc/12/95/96/185129596.db2.gz MWQWIKHVCLVRDU-BAESOJJISA-N 0 0 250.338 2.230 1 30 CEEFRN C[C@@H]1CC[C@@H]2C(C)(C)O[C@@H]3[C@H](C)C(=O)C=C1[C@@]32O ZINC000096922414 185130960 /nfs/dbraw/zinc/13/09/60/185130960.db2.gz NSKZHEJLXTXTRN-FRCJOOGCSA-N 0 0 250.338 2.086 1 30 CEEFRN CNC(=S)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000000013020 169506177 /nfs/dbraw/zinc/50/61/77/169506177.db2.gz HWRIRDKUICPDGI-VXGBXAGGSA-N 0 0 276.361 2.132 1 30 CEEFRN N#Cc1cc(-n2nnc(-c3ccccn3)n2)ccc1Cl ZINC000028528473 171562950 /nfs/dbraw/zinc/56/29/50/171562950.db2.gz CUEZFVQYPPPDML-UHFFFAOYSA-N 0 0 282.694 2.249 1 30 CEEFRN N#Cc1cc(Cl)cc(-n2nnc(-c3ccccn3)n2)c1 ZINC000028528472 171563100 /nfs/dbraw/zinc/56/31/00/171563100.db2.gz PJDJJAMBEARGDF-UHFFFAOYSA-N 0 0 282.694 2.249 1 30 CEEFRN CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC#N ZINC000040848117 174419960 /nfs/dbraw/zinc/41/99/60/174419960.db2.gz UTTQGATTXYGHBP-CQSZACIVSA-N 0 0 293.344 2.119 1 30 CEEFRN CCC(=O)O/N=C(/C)N1N=C(c2ccccc2)C[C@H]1OC ZINC000040865794 174426462 /nfs/dbraw/zinc/42/64/62/174426462.db2.gz QHHDIIMMEFORSR-RQNDZEIBSA-N 0 0 289.335 2.356 1 30 CEEFRN CN(C)C(=S)N/N=C/c1c(O)ccc2ccccc21 ZINC000045284131 175353716 /nfs/dbraw/zinc/35/37/16/175353716.db2.gz GXWCRFKQRHUBRZ-OQLLNIDSSA-N 0 0 273.361 2.315 1 30 CEEFRN C=CCOC(=O)N[C@@H](c1ccccc1)[C@H](C)[N+](=O)[O-] ZINC000072136851 176322190 /nfs/dbraw/zinc/32/21/90/176322190.db2.gz QOVZYGNZEUJFOB-CMPLNLGQSA-N 0 0 264.281 2.305 1 30 CEEFRN COc1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)cc1 ZINC000072170239 176332359 /nfs/dbraw/zinc/33/23/59/176332359.db2.gz BYKCHKWQTHGJGL-JXMROGBWSA-N 0 0 261.321 2.192 1 30 CEEFRN CC(=O)C=Cc1c(=O)[nH]cnc1Oc1ccc(C)cc1 ZINC000072177538 176334209 /nfs/dbraw/zinc/33/42/09/176334209.db2.gz LYJNZBRAJCHDGK-VMPITWQZSA-N 0 0 270.288 2.473 1 30 CEEFRN CSCCN/C(=N\O)c1cccnc1OCC(C)C ZINC000072180135 176334439 /nfs/dbraw/zinc/33/44/39/176334439.db2.gz ZBPPQYQLSPPBHP-UHFFFAOYSA-N 0 0 283.397 2.205 1 30 CEEFRN C=C(C(=O)OCCC)[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000072180970 176334842 /nfs/dbraw/zinc/33/48/42/176334842.db2.gz KCSWZCOCOWKVCZ-GFCCVEGCSA-N 0 0 265.265 2.138 1 30 CEEFRN N#Cc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)cc1 ZINC000031840330 294894426 /nfs/dbraw/zinc/89/44/26/294894426.db2.gz REDPFJVLTSDICA-ZDLGFXPLSA-N 0 0 275.267 2.188 1 30 CEEFRN CC1=C2C(=O)[C@H](C(C)C)CC[C@]2(C)[C@@H](O)C[C@@H]1O ZINC000230069503 571852563 /nfs/dbraw/zinc/85/25/63/571852563.db2.gz XMGSOQRMWQXOKH-JUFZMCDQSA-N 0 0 252.354 2.070 1 30 endogenous,in-man CEEFRN CC(C)CCN1c2ccccc2C[C@@H](CC(=O)NO)C1=O ZINC000029251225 581092659 /nfs/dbraw/zinc/09/26/59/581092659.db2.gz RSHHXNLAUYYINK-ZDUSSCGKSA-N 0 0 290.363 2.134 1 30 CEEFRN CCCCCCCn1cnc2c1NC=NC[C@@H]2O ZINC000034633644 581093388 /nfs/dbraw/zinc/09/33/88/581093388.db2.gz JCNDIMKNQVCGOD-NSHDSACASA-N 0 0 250.346 2.341 1 30 CEEFRN CCOC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 ZINC000095470320 184996229 /nfs/dbraw/zinc/99/62/29/184996229.db2.gz HDWGCJOSQSSWCP-TZMCWYRMSA-N 0 0 260.289 2.364 1 30 CEEFRN CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1 ZINC000095586371 185011758 /nfs/dbraw/zinc/01/17/58/185011758.db2.gz XNBNPTNODRUPCB-IPJDOKCGSA-N 0 0 293.370 2.233 1 30 CEEFRN O=C1CC(=O)[C@@H](n2cncn2)[C@H](c2ccc(F)cc2)C1 ZINC000101497060 185741490 /nfs/dbraw/zinc/74/14/90/185741490.db2.gz VDTAJGPQQFUGEQ-JSGCOSHPSA-N 0 0 273.267 2.157 1 30 CEEFRN C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC[C@@]2(C)O ZINC000070451203 290847052 /nfs/dbraw/zinc/84/70/52/290847052.db2.gz GFCJOBNNCXNJBA-NIVTXAMTSA-N 0 0 298.338 2.373 1 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/nfs/dbraw/zinc/25/74/85/174257485.db2.gz WCZAODKSIJSHQD-UHFFFAOYSA-N 0 0 274.283 2.267 1 30 in-vivo CEEFRN CCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO ZINC000044351854 175166498 /nfs/dbraw/zinc/16/64/98/175166498.db2.gz VXUJPAMTNKYUJA-BXHGANSESA-N 0 0 252.354 2.400 1 30 CEEFRN C=C1C(=O)OC[C@@H]1CC(=O)C(C)=CC(=O)C=C(C)C ZINC000154150382 560044638 /nfs/dbraw/zinc/04/46/38/560044638.db2.gz FQOFICSFKCSTBP-LBPRGKRZSA-N 0 0 262.305 2.156 1 30 biogenic CEEFRN CC(C)=CC(=O)C[C@@H](C)[C@H]1C=C[C@](C)(O)[C@H](O)C1 ZINC000015048171 571729062 /nfs/dbraw/zinc/72/90/62/571729062.db2.gz QJOWFYQIUZMPRY-OSRDXIQISA-N 0 0 252.354 2.236 1 30 endogenous,in-man CEEFRN CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)C[C@H](O)C1=O ZINC000015057975 574413729 /nfs/dbraw/zinc/41/37/29/574413729.db2.gz YLPXRNRUEGWUKL-GMXABZIVSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CCCCCCC[C@H](O)[C@H](O)CC#CC#C[C@H](O)CC ZINC000085583434 574416664 /nfs/dbraw/zinc/41/66/64/574416664.db2.gz ZEWGSHDZCDJZJF-IXDOHACOSA-N 0 0 280.408 2.237 1 30 endogenous,in-man CEEFRN CCCCCCC[C@H]1O[C@H]1CC#CC#CC(=O)CCO ZINC000085857830 574416806 /nfs/dbraw/zinc/41/68/06/574416806.db2.gz XEUPFPHHPCQXFV-SJORKVTESA-N 0 0 276.376 2.463 1 30 endogenous,in-man CEEFRN N#Cc1cc(-c2cc(=O)[nH]c(N)n2)ccc1OCC1CCC1 ZINC000095580685 185010972 /nfs/dbraw/zinc/01/09/72/185010972.db2.gz TWVLUAPBRGUKPH-UHFFFAOYSA-N 0 0 296.330 2.070 1 30 CEEFRN CC(C)=C1C[C@@]2(O)[C@@H](CC[C@]2(C)O)C(C)=CC1=O ZINC000095914542 185031208 /nfs/dbraw/zinc/03/12/08/185031208.db2.gz MBUWIGIPGMJVMN-AEGPPILISA-N 0 0 250.338 2.134 1 30 biogenic,in-vitro CEEFRN CNc1nc(Cl)nc(NC2(C#N)CCCCC2)n1 ZINC000096924114 185130738 /nfs/dbraw/zinc/13/07/38/185130738.db2.gz DSUZHUXAESFEOY-UHFFFAOYSA-N 0 0 266.736 2.205 1 30 CEEFRN CC(C)(C)OC(=O)N1C[C@H](C=O)[C@H](c2ccccc2N)C1 ZINC000205469131 370154913 /nfs/dbraw/zinc/15/49/13/370154913.db2.gz BISPBGGASPDBHE-DGCLKSJQSA-N 0 0 290.363 2.418 2 30 CEEFRN CCCN(CCC)C(=S)N/N=C/c1ccccn1 ZINC000006204396 170182494 /nfs/dbraw/zinc/18/24/94/170182494.db2.gz ARFYQGPGBDRRSP-RVDMUPIBSA-N 0 0 264.398 2.412 1 30 CEEFRN COCC#Cc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CC[C@@H]2C)cc1 ZINC000007992019 170312419 /nfs/dbraw/zinc/31/24/19/170312419.db2.gz FUMPXUDIKNTHDY-MAZHCROVSA-N 0 0 287.359 2.198 1 30 CEEFRN Cc1cc2c(c(C#N)c1C)NC(=O)CN=C2C1CC1 ZINC000027859425 171534434 /nfs/dbraw/zinc/53/44/34/171534434.db2.gz UYWQVEJALOCMJC-UHFFFAOYSA-N 0 0 253.305 2.326 1 30 CEEFRN CO[C@@H]1C=CC[C@@H]2Oc3ccc(C)cc3C(=O)[C@]12C#N ZINC000028096870 171547405 /nfs/dbraw/zinc/54/74/05/171547405.db2.gz GTSSBPBDKVSDPZ-IJEWVQPXSA-N 0 0 269.300 2.424 1 30 CEEFRN CO[C@]12C(=O)CC[C@@]1(C=O)[C@@H]2[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000040568495 174338055 /nfs/dbraw/zinc/33/80/55/174338055.db2.gz ILOPCBGGQTWPKD-CWVYHPPDSA-N 0 0 278.348 2.063 1 30 CEEFRN C[C@H]1CCC(=NNc2ccccc2)c2ncc(C#N)c(=O)n21 ZINC000040641508 174364514 /nfs/dbraw/zinc/36/45/14/174364514.db2.gz MPPOKYICCNNGGB-BTNWAMHGSA-N 0 0 293.330 2.286 1 30 CEEFRN C=C1C(=O)ON(C)[C@H]1c1ccc(Br)cc1 ZINC000040764109 174397336 /nfs/dbraw/zinc/39/73/36/174397336.db2.gz JJPSDFASWXLNCJ-SNVBAGLBSA-N 0 0 268.110 2.450 1 30 CEEFRN CN1CCc2nc(C#Cc3ccccc3)ccc2C1=O ZINC000071341132 176130188 /nfs/dbraw/zinc/13/01/88/176130188.db2.gz BSIQTYGSKNJGGV-UHFFFAOYSA-N 0 0 262.312 2.110 1 30 CEEFRN O=C(NO)c1cc(OCc2ccc(F)cc2)ccc1O ZINC000072113236 176318183 /nfs/dbraw/zinc/31/81/83/176318183.db2.gz OPESRDPOIUTJAO-UHFFFAOYSA-N 0 0 277.251 2.229 1 30 CEEFRN CC1=C2[C@H](O)[C@H](C(C)(C)O)CC[C@]2(C)CCC1=O ZINC000013321690 574413117 /nfs/dbraw/zinc/41/31/17/574413117.db2.gz SFZZQUDRSYFRDA-WDBKCZKBSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CC(C)(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C#N ZINC000095581311 185011026 /nfs/dbraw/zinc/01/10/26/185011026.db2.gz YBDNYXISOWDDEI-UHFFFAOYSA-N 0 0 298.346 2.316 1 30 CEEFRN COc1nc(C)nc(/N=C(\C)c2cccc(C)c2O)n1 ZINC000096932883 185132495 /nfs/dbraw/zinc/13/24/95/185132495.db2.gz OZXKZPOWFDHEJB-OQLLNIDSSA-N 0 0 272.308 2.343 1 30 CEEFRN N#Cc1cnc(SCCc2ccccc2)nc1N ZINC000000413244 169634572 /nfs/dbraw/zinc/63/45/72/169634572.db2.gz ITDSYOZSZZCUGS-UHFFFAOYSA-N 0 0 256.334 2.265 3 30 CEEFRN COC(=O)[C@@]12C[C@H](C(C)C)[C@H]3C[C@@H](C(=O)C=C1OC)[C@H]32 ZINC000005733568 170135106 /nfs/dbraw/zinc/13/51/06/170135106.db2.gz VRWBCJISCDXOSA-XXPFXWFLSA-N 0 0 278.348 2.187 1 30 CEEFRN COCCN1C(=O)N[C@@H](c2ccccc2)C(C(C)=O)=C1C ZINC000008682077 170345034 /nfs/dbraw/zinc/34/50/34/170345034.db2.gz FJYYVXKXYXSSHT-HNNXBMFYSA-N 0 0 288.347 2.262 3 30 CEEFRN C[C@H](Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O)C(C)(C)C ZINC000013806391 170595891 /nfs/dbraw/zinc/59/58/91/170595891.db2.gz KTOCXZMVCGBAIN-NPPJJNMISA-N 0 0 297.358 2.413 1 30 CEEFRN OCCNC(=S)[C@@]1(c2ccccn2)CCCS1 ZINC000026724738 171496749 /nfs/dbraw/zinc/49/67/49/171496749.db2.gz VZVAHYGZNXQDKS-LBPRGKRZSA-N 0 0 268.407 2.125 1 30 CEEFRN C=C[C@@H](c1ccccc1)[C@H]1C[C@@H](O)C[C@@H](OC)C1=O ZINC000034562977 171844389 /nfs/dbraw/zinc/84/43/89/171844389.db2.gz YIXVBISJCATYND-LXTVHRRPSA-N 0 0 260.333 2.311 1 30 CEEFRN CCO[C@H]1CCC2=C(O1)C(=O)c1ccccc1C2=O ZINC000038600073 174149018 /nfs/dbraw/zinc/14/90/18/174149018.db2.gz CUMZXYJCQNSKDQ-GFCCVEGCSA-N 0 0 258.273 2.493 1 30 CEEFRN CCCCCC(=O)O[C@]12C=CC(=O)C[C@H]1OCC2 ZINC000040380560 174250763 /nfs/dbraw/zinc/25/07/63/174250763.db2.gz IAHVKYZPDVSMEF-OCCSQVGLSA-N 0 0 252.310 2.167 1 30 CEEFRN CC(C)=CC[C@H]1O[C@@]1(C)[C@H]1C[C@H](O)CC[C@]12CO2 ZINC000095910392 560058844 /nfs/dbraw/zinc/05/88/44/560058844.db2.gz GQZNLCVCDSSGRA-ZSAUSMIDSA-N 0 0 252.354 2.430 1 30 biogenic,in-vitro CEEFRN C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3[C@H](OC(C)=O)[C@@H]12 ZINC000032071519 560089446 /nfs/dbraw/zinc/08/94/46/560089446.db2.gz ZCXZCIHPPHXGFL-VNQBEFROSA-N 0 0 288.343 2.392 1 30 biogenic,in-vitro CEEFRN CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@H]12 ZINC000095559037 185009465 /nfs/dbraw/zinc/00/94/65/185009465.db2.gz MEPRCLDIBSGQBP-KYEXWDHISA-N 0 0 252.354 2.070 1 30 CEEFRN CC(C)=NNC1=C2C(=S)NN=C2CC(C)(C)C1 ZINC000102994323 185802466 /nfs/dbraw/zinc/80/24/66/185802466.db2.gz WOZGGVCESXVFEW-UHFFFAOYSA-N 0 0 250.371 2.333 1 30 CEEFRN C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2=O ZINC000014615559 290846536 /nfs/dbraw/zinc/84/65/36/290846536.db2.gz ATHHAQAGQXKWAU-QMMMGPOBSA-N 0 0 282.295 2.348 1 30 biogenic,in-vitro CEEFRN C[C@@H]1C2=C(OC1(C)C)c1cccc(O)c1C(=O)C2=O ZINC000169312051 188656669 /nfs/dbraw/zinc/65/66/69/188656669.db2.gz YALVVRYNAKBQJI-SSDOTTSWSA-N 0 0 258.273 2.314 1 30 CEEFRN C[C@H]1OC2=C(C(=O)C(=O)c3cccc(O)c32)C1(C)C ZINC000169312048 188657041 /nfs/dbraw/zinc/65/70/41/188657041.db2.gz NDNWQVVHBCSHSL-SSDOTTSWSA-N 0 0 258.273 2.314 1 30 CEEFRN CC1=C[C@H]2O[C@@H]3CC[C@@](C)([C@]34CO4)[C@@]2(CO)CC1 ZINC000040423169 174258490 /nfs/dbraw/zinc/25/84/90/174258490.db2.gz PIKGDUXACSBRJF-RYPNDVFKSA-N 0 0 250.338 2.042 1 30 CEEFRN C=C[C@H](O)C#CC#C[C@@H](O)[C@H]1O[C@H]1CCCCCCC ZINC000044418867 175173233 /nfs/dbraw/zinc/17/32/33/175173233.db2.gz UJQVRPFUQYYCTH-VVLHAWIVSA-N 0 0 276.376 2.029 1 30 CEEFRN C[C@@H]1CC(=O)C=C2[C@H](O)C[C@H]([C@@]3(C)CO3)C[C@]21C ZINC000071317251 176122195 /nfs/dbraw/zinc/12/21/95/176122195.db2.gz ODFKRIFSDRVNOI-AVFNUOGKSA-N 0 0 250.338 2.088 1 30 CEEFRN CC(C)Cc1ccc([C@@H](C)C2=NN[C@@H](S)N2N)cc1 ZINC000049525731 519445986 /nfs/dbraw/zinc/44/59/86/519445986.db2.gz IZEFZUCZNNMXNX-QMTHXVAHSA-N 0 0 278.425 2.294 1 30 CEEFRN CCCCCC[C@H]([C@@H]1CO1)n1cnc2c1ncnc2N ZINC000027412271 581091927 /nfs/dbraw/zinc/09/19/27/581091927.db2.gz HIIJEQQEISDFSZ-MNOVXSKESA-N 0 0 275.356 2.319 1 30 CEEFRN CCCC[C@H](CC(=O)NO)S(=O)(=O)C1CCCCC1 ZINC000013808901 581092695 /nfs/dbraw/zinc/09/26/95/581092695.db2.gz LUHJAOVICRNTRC-GFCCVEGCSA-N 0 0 291.413 2.188 1 30 in-vivo CEEFRN CC(C)[C@@H](C)Oc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C#N ZINC000095583080 185012917 /nfs/dbraw/zinc/01/29/17/185012917.db2.gz VHISTUKYGXOSPD-SNVBAGLBSA-N 0 0 298.346 2.314 1 30 CEEFRN N/C(=N\O)[C@H]1CC(c2ccc(O)cc2)=NN1c1ccccc1 ZINC000096914449 185128847 /nfs/dbraw/zinc/12/88/47/185128847.db2.gz VXICDXGVKYGWJX-OAHLLOKOSA-N 0 0 296.330 2.122 1 30 CEEFRN COC1=CC(=O)[C@H]2[C@H](C)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000103134527 185809626 /nfs/dbraw/zinc/80/96/26/185809626.db2.gz FXGRHVYORAQGKF-UVCAVOOOSA-N 0 0 256.301 2.334 1 30 CEEFRN COc1ccc2c(c1)C(=O)[C@@H](O)[C@H](C#Cc1ccccc1)O2 ZINC000013672008 184533797 /nfs/dbraw/zinc/53/37/97/184533797.db2.gz YDELEMFAWKHOKP-WMZOPIPTSA-N 0 0 294.306 2.052 1 30 CEEFRN C=C[C@@]1(C)OC2(CCN(C(=O)OCC)CC2)O[C@@H]1C ZINC000001861323 169760703 /nfs/dbraw/zinc/76/07/03/169760703.db2.gz NRWRWRMPEGJCID-DGCLKSJQSA-N 0 0 269.341 2.315 1 30 CEEFRN COCC#Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CC[C@@H]2C)cc1 ZINC000007992021 170312341 /nfs/dbraw/zinc/31/23/41/170312341.db2.gz FUMPXUDIKNTHDY-RCBQFDQVSA-N 0 0 287.359 2.198 1 30 CEEFRN CNC(=S)[C@]1(c2ccncc2)CCCC[S@]1=O ZINC000013650971 170573730 /nfs/dbraw/zinc/57/37/30/170573730.db2.gz XEUOARZWGJFIOV-PXAZEXFGSA-N 0 0 268.407 2.168 1 30 CEEFRN C=CCCn1ncc2c1nc(C)c(C(=O)OCC=C)c2N ZINC000026572446 171491921 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176317332 /nfs/dbraw/zinc/31/73/32/176317332.db2.gz QYVDOJKGROAEHP-JTQLQIEISA-N 0 0 278.304 2.492 1 30 CEEFRN CN1C(=O)c2cccc(CNc3ccc(C#N)cc3)c2C1=O ZINC000072112168 176317828 /nfs/dbraw/zinc/31/78/28/176317828.db2.gz DNKLULPQXRBPBC-UHFFFAOYSA-N 0 0 291.310 2.396 1 30 CEEFRN C=CCOC(=O)N[C@H](c1ccccc1)[C@H](C)[N+](=O)[O-] ZINC000072136849 176322163 /nfs/dbraw/zinc/32/21/63/176322163.db2.gz QOVZYGNZEUJFOB-JQWIXIFHSA-N 0 0 264.281 2.305 1 30 CEEFRN C=C(C(=O)OCC)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O ZINC000040847613 560078779 /nfs/dbraw/zinc/07/87/79/560078779.db2.gz FIFQGYSWRXETDB-CLBVLKOUSA-N 0 0 294.391 2.210 1 30 biogenic,in-vitro CEEFRN CC(C)[C@@]12CC[C@@](C)(O1)C1=C([C@H](C)CC1=O)[C@H]2O ZINC000034522876 560087179 /nfs/dbraw/zinc/08/71/79/560087179.db2.gz JWKYMEXKCNMICC-SEWBAHNZSA-N 0 0 250.338 2.230 1 30 biogenic,in-vitro CEEFRN CC1=C2C(=O)[C@@H](C(C)C)CC[C@@]2(C)[C@@H](O)C[C@H]1O ZINC000015209054 571736067 /nfs/dbraw/zinc/73/60/67/571736067.db2.gz 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IYMDFQWOSHBTDT-UHFFFAOYSA-N 0 0 278.109 2.496 1 30 CEEFRN COc1cc2c(cc1O)C(=O)C1=C(O[C@H](C)C1(C)C)C2=O ZINC000066097470 523020725 /nfs/dbraw/zinc/02/07/25/523020725.db2.gz ONWBHJPOSPWLPJ-SSDOTTSWSA-N 0 0 288.299 2.479 1 30 CEEFRN CCCCCCC[C@@H](O)[C@@H](O)CC#CC#C[C@@H](O)CC ZINC000100776579 571821789 /nfs/dbraw/zinc/82/17/89/571821789.db2.gz ZEWGSHDZCDJZJF-BBWFWOEESA-N 0 0 280.408 2.237 1 30 endogenous,in-man CEEFRN NC(=S)N/N=C1\CCCSc2ccc([N+](=O)[O-])cc21 ZINC000096908464 185128267 /nfs/dbraw/zinc/12/82/67/185128267.db2.gz LFYDYOBJYBSFKS-UKTHLTGXSA-N 0 0 296.377 2.018 1 30 CEEFRN CCC(=O)[C@](O)(CC)[C@@]1(C=O)C=CC(Cl)=CC1 ZINC000201503280 344527481 /nfs/dbraw/zinc/52/74/81/344527481.db2.gz RQBKFVFCVGNTPQ-QWHCGFSZSA-N 0 0 256.729 2.375 2 30 CEEFRN C=CCOC(=O)N[C@H](c1ccco1)C(C(C)=O)C(C)=O ZINC000102756893 185790455 /nfs/dbraw/zinc/79/04/55/185790455.db2.gz SPRDKSCHTIXRFG-CYBMUJFWSA-N 0 0 279.292 2.027 1 30 CEEFRN CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)CCO ZINC000013303615 170542510 /nfs/dbraw/zinc/54/25/10/170542510.db2.gz JIXIFPSGUSMCIL-YWDVGMFKSA-N 0 0 252.354 2.238 1 30 endogenous,in-man CEEFRN C=C(C)C[C@@H](OC[n+]1ccn(C)c1/C=N/[O-])C(=C)C ZINC000027560161 171521660 /nfs/dbraw/zinc/52/16/60/171521660.db2.gz VFHDYZMLOQOABY-CYBMUJFWSA-O 0 0 264.349 2.006 1 30 CEEFRN O=C1C=C2OC[C@@](O)(c3ccccc3)c3cccc(c32)C1=O ZINC000072108195 176316989 /nfs/dbraw/zinc/31/69/89/176316989.db2.gz YJDIELBVKBYKKJ-GOSISDBHSA-N 0 0 292.290 2.059 1 30 CEEFRN O=C1C=C2OC[C@](O)(c3ccccc3)c3cccc(c32)C1=O ZINC000072108196 176316994 /nfs/dbraw/zinc/31/69/94/176316994.db2.gz YJDIELBVKBYKKJ-SFHVURJKSA-N 0 0 292.290 2.059 1 30 CEEFRN CN(C)C(=S)N/N=C/c1cc2cccnc2s1 ZINC000049784407 524032353 /nfs/dbraw/zinc/03/23/53/524032353.db2.gz GCEVKSTTWJUWFU-NTUHNPAUSA-N 0 0 264.379 2.066 1 30 CEEFRN C[C@@H]1CC[C@@]2(C)C[C@@]3(CC=O)O[C@H](OC3=O)[C@@]12C ZINC000095912763 560056976 /nfs/dbraw/zinc/05/69/76/560056976.db2.gz AAASSMYLGARPJZ-FYGCWZCISA-N 0 0 252.310 2.060 1 30 biogenic,in-vitro CEEFRN CC1=CC[C@]2(CC1=O)[C@H](C)CC(=O)[C@]2(O)C(C)C ZINC000014442515 571706518 /nfs/dbraw/zinc/70/65/18/571706518.db2.gz PUPNOMJEHZIMFF-BYCMXARLSA-N 0 0 250.338 2.278 1 30 endogenous,in-man CEEFRN Nc1ccccc1[C@]1(S)N=CC(Br)=CN1 ZINC000205424974 344528448 /nfs/dbraw/zinc/52/84/48/344528448.db2.gz CNADFPOKSKKOMQ-SNVBAGLBSA-N 0 0 284.182 2.219 2 30 CEEFRN CSc1ccc2c(c1)/C(=N/NC(N)=S)CCS2 ZINC000084714877 178920029 /nfs/dbraw/zinc/92/00/29/178920029.db2.gz TVRDAWWTRJJQRN-UKTHLTGXSA-N 0 0 283.447 2.442 1 30 CEEFRN N#C[C@]1([C@H]2CC(=O)N(c3ccccc3)C2=O)CCCCC1=O ZINC000103009588 185802190 /nfs/dbraw/zinc/80/21/90/185802190.db2.gz UYYXZAWHOKHEEU-GUYCJALGSA-N 0 0 296.326 2.219 1 30 CEEFRN C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc(F)c(Cl)c1 ZINC000103257706 185821143 /nfs/dbraw/zinc/82/11/43/185821143.db2.gz CMFRBNPLJBVPPP-LHGJSEJASA-N 0 0 289.763 2.456 1 30 CEEFRN CC1=C(/C=C/[C@@]2(C)CCC(=O)O2)[C@@](C)(CO)CCC1=O ZINC000095099627 290839435 /nfs/dbraw/zinc/83/94/35/290839435.db2.gz KPWZPXHTZSDSSZ-VFXWJFPTSA-N 0 0 278.348 2.316 1 30 biogenic,in-vitro CEEFRN C/C(=N\NC(=S)Nc1ccccn1)c1cccnc1 ZINC000135935819 187857471 /nfs/dbraw/zinc/85/74/71/187857471.db2.gz YXGMYKCAFKBZTB-LICLKQGHSA-N 0 0 271.349 2.187 1 30 CEEFRN C=CCN1C(=O)CS/C1=N\N=C\c1cccs1 ZINC000169338281 188659215 /nfs/dbraw/zinc/65/92/15/188659215.db2.gz MGBJKHBGFRGRRT-MHUJIAIDSA-N 0 0 265.363 2.199 1 30 CEEFRN Cc1ccccc1Cn1cc(C#N)c2c1ncnc2N ZINC000003617680 169903430 /nfs/dbraw/zinc/90/34/30/169903430.db2.gz NVAXIZAAVFRZQK-UHFFFAOYSA-N 0 0 263.304 2.242 1 30 CEEFRN C=CCc1c2[nH]snc-2c2nsnc2c1=O ZINC000005601136 170118231 /nfs/dbraw/zinc/11/82/31/170118231.db2.gz VTROZZMQOVZOOU-UHFFFAOYSA-N 0 0 250.308 2.130 1 30 CEEFRN C[C@H](C#N)NCc1ccc([C@@H](C)N[C@@H](C)C#N)cc1 ZINC000031870872 171652258 /nfs/dbraw/zinc/65/22/58/171652258.db2.gz YPZZPTIZBDAZSC-FRRDWIJNSA-N 0 0 256.353 2.251 1 30 CEEFRN CC1=CC(=O)[C@@]2(C[C@]3(O)[C@@H](C)CC[C@@H]13)OC2(C)C ZINC000038437082 174141546 /nfs/dbraw/zinc/14/15/46/174141546.db2.gz QKVASKAIMFWWHV-LWWSYDQCSA-N 0 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CCOC(=O)[C@@]1(C)CCCc2sc(N)c(C#N)c21 ZINC000005834636 170145257 /nfs/dbraw/zinc/14/52/57/170145257.db2.gz LPWNVZCFDOIUBM-ZDUSSCGKSA-N 0 0 264.350 2.359 1 30 CEEFRN CCO/C(Cc1ccc(Cl)cc1)=N/NC(N)=S ZINC000006385461 170197349 /nfs/dbraw/zinc/19/73/49/170197349.db2.gz IFKHJJMUCOYQDO-GXDHUFHOSA-N 0 0 271.773 2.066 1 30 CEEFRN N#Cc1ccc(-c2ccc(OCCNC(=O)NO)cc2)cc1 ZINC000029341767 171594794 /nfs/dbraw/zinc/59/47/94/171594794.db2.gz YBEJDLYIFZAISG-UHFFFAOYSA-N 0 0 297.314 2.292 1 30 CEEFRN CCOC(=O)C1=C(Nc2ccccc2)OC(C)(C)C1=O ZINC000029555750 171603528 /nfs/dbraw/zinc/60/35/28/171603528.db2.gz LQGWRJMVWFITQI-UHFFFAOYSA-N 0 0 275.304 2.251 1 30 CEEFRN C=C1C=C(CCC(=O)OC)C(=O)O[C@@H]1/C=C/C=C/C ZINC000040862808 174425842 /nfs/dbraw/zinc/42/58/42/174425842.db2.gz UKDFTLJGSIJPSC-FCTYEHLBSA-N 0 0 262.305 2.480 1 30 CEEFRN Cc1ccc(SCC=NNc2nc(O)cs2)cc1 ZINC000045254409 175336728 /nfs/dbraw/zinc/33/67/28/175336728.db2.gz UHEBJIDHFIIKKT-MLPAPPSSSA-N 0 0 279.390 2.292 1 30 CEEFRN C=CCOC(=O)N[C@H](c1ccccc1)[C@@H](C)[N+](=O)[O-] ZINC000072136850 176322129 /nfs/dbraw/zinc/32/21/29/176322129.db2.gz QOVZYGNZEUJFOB-PWSUYJOCSA-N 0 0 264.281 2.305 1 30 CEEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1cccc(O)c1 ZINC000053296691 527120240 /nfs/dbraw/zinc/12/02/40/527120240.db2.gz UAPAYNCSZBGUGN-ACAGNQJTSA-N 0 0 270.240 2.420 1 30 CEEFRN CC1=C2[C@@H](O)[C@H](C(C)(C)O)CC[C@@]2(C)CCC1=O ZINC000015058048 571729492 /nfs/dbraw/zinc/72/94/92/571729492.db2.gz SFZZQUDRSYFRDA-DGFSRKRXSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CC1=C2[C@H](O)[C@H](C(C)(C)O)CC[C@@]2(C)CCC1=O ZINC000015058049 571729643 /nfs/dbraw/zinc/72/96/43/571729643.db2.gz SFZZQUDRSYFRDA-YVLXSGLVSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CCN(C)C(=S)NN=C(c1ccccn1)c1ccccn1 ZINC000095560361 185008839 /nfs/dbraw/zinc/00/88/39/185008839.db2.gz BFJDWODSBXXNRD-UHFFFAOYSA-N 0 0 299.403 2.055 1 30 CEEFRN N#CCCN1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000095572516 185010429 /nfs/dbraw/zinc/01/04/29/185010429.db2.gz ACNVABWWXNLKFC-UHFFFAOYSA-N 0 0 294.362 2.463 1 30 CEEFRN CNC(=O)/C(=N\OC)c1ccccc1COc1ccccc1 ZINC000103194058 185815073 /nfs/dbraw/zinc/81/50/73/185815073.db2.gz KYPNOVKXLBXRJL-MNDPQUGUSA-N 0 0 298.342 2.362 1 30 CEEFRN CCOC(=O)C1=CO[C@@](C)(c2ccccc2)CC1=O ZINC000005939721 170159099 /nfs/dbraw/zinc/15/90/99/170159099.db2.gz BKGAYMIQMJQFIV-OAHLLOKOSA-N 0 0 260.289 2.338 1 30 CEEFRN CCCCCCCCSC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1O ZINC000044304968 175161953 /nfs/dbraw/zinc/16/19/53/175161953.db2.gz GUVPWBJUUSVHNN-YIYPIFLZSA-N 0 0 292.441 2.173 1 30 CEEFRN C#Cc1ccc2c(c1)-c1nncn1Cc1c(Cl)ncn1-2 ZINC000045245421 175336512 /nfs/dbraw/zinc/33/65/12/175336512.db2.gz MIQXSZAZACCLPN-UHFFFAOYSA-N 0 0 281.706 2.127 1 30 CEEFRN CCCCO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 ZINC000071295481 176112072 /nfs/dbraw/zinc/11/20/72/176112072.db2.gz FOYUUWSZYMPBBK-OLZOCXBDSA-N 0 0 284.352 2.243 1 30 CEEFRN Cc1nc2c3cc(F)ccc3nc(SCC#N)n2n1 ZINC000071334350 176126373 /nfs/dbraw/zinc/12/63/73/176126373.db2.gz DOUPGFBCBRRWJR-UHFFFAOYSA-N 0 0 273.296 2.341 1 30 CEEFRN C#CCN1c2ccccc2[C@]2(OCCC=C[C@@H]2C)C1=O ZINC000072142227 176323559 /nfs/dbraw/zinc/32/35/59/176323559.db2.gz MQLSXRKFRKVBMS-GUYCJALGSA-N 0 0 267.328 2.474 1 30 CEEFRN CC(=O)C=Cc1c(Oc2cccc(C#N)c2)nc[nH]c1=O ZINC000072175098 176334045 /nfs/dbraw/zinc/33/40/45/176334045.db2.gz CKMUONQWFJZWIR-AATRIKPKSA-N 0 0 281.271 2.036 1 30 CEEFRN C[C@@H]1CCC=C2C(=O)[C@H]3O[C@H]3[C@@H](C(C)(C)O)[C@]21C ZINC000070455016 560047635 /nfs/dbraw/zinc/04/76/35/560047635.db2.gz LLQFXYGDZUUPNX-XANOUDBCSA-N 0 0 250.338 2.086 1 30 biogenic,in-vitro CEEFRN Cc1c(Cl)c(C#N)ccc1N1C[C@@H]2[C@H](O)CC[C@@H]2C1=O ZINC000014967209 581091669 /nfs/dbraw/zinc/09/16/69/581091669.db2.gz CUPZZXGHRQKNST-GMXVVIOVSA-N 0 0 290.750 2.254 1 30 CEEFRN C/C(COc1ccccc1)=N\N=C1\S[C@@H](C)C(=O)N1C ZINC000095576867 185010976 /nfs/dbraw/zinc/01/09/76/185010976.db2.gz QJNIZWCWDJJMGQ-ZXSLHJCKSA-N 0 0 291.376 2.391 1 30 CEEFRN CCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O ZINC000095588649 185013341 /nfs/dbraw/zinc/01/33/41/185013341.db2.gz KDEVQSDAGAIJNU-GOSISDBHSA-N 0 0 262.330 2.498 1 30 CEEFRN COc1cccc(/C(C)=N/c2nc(C)nc(OC)n2)c1 ZINC000096932907 185132137 /nfs/dbraw/zinc/13/21/37/185132137.db2.gz STWCTTADEBJCSA-OQLLNIDSSA-N 0 0 272.308 2.338 1 30 CEEFRN Nc1ccccc1[C@@]1(S)N=CC(Br)=CN1 ZINC000205424962 344528501 /nfs/dbraw/zinc/52/85/01/344528501.db2.gz CNADFPOKSKKOMQ-JTQLQIEISA-N 0 0 284.182 2.219 2 30 CEEFRN CC1=C[C@@H](O)[C@@]2(CC1=O)[C@@H](C(C)C)C(=O)C[C@@H]2C ZINC000084671464 178911992 /nfs/dbraw/zinc/91/19/92/178911992.db2.gz JGPJOBKNJPPDNO-PUPMMZHASA-N 0 0 250.338 2.134 1 30 CEEFRN CC(C)c1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F ZINC000013864224 170605805 /nfs/dbraw/zinc/60/58/05/170605805.db2.gz BVBBTALDVJAPQI-OLZOCXBDSA-N 0 0 291.370 2.489 1 30 CEEFRN Fc1nc(F)c(F)c(N=NCc2ccncc2)c1F ZINC000020934469 171281144 /nfs/dbraw/zinc/28/11/44/171281144.db2.gz WWZZTXZMIZQZEH-YAXRCOADSA-N 0 0 270.189 2.479 1 30 CEEFRN COC(=O)[C@]1(C)C[C@H](C#N)[C@H](c2ccccc2Cl)N1 ZINC000040405293 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526477821 /nfs/dbraw/zinc/47/78/21/526477821.db2.gz BGRWOFLSPGPGNT-UHFFFAOYSA-N 0 0 269.333 2.095 1 30 CEEFRN O=C(Nc1ccccc1)N[C@H](C(=O)NO)c1ccccc1 ZINC000095562244 185009588 /nfs/dbraw/zinc/00/95/88/185009588.db2.gz MZPFJMUWIXYFLR-ZDUSSCGKSA-N 0 0 285.303 2.055 1 30 CEEFRN C=CCNC(=O)c1cc2cc(Cl)ccc2nc1N ZINC000095602759 185014908 /nfs/dbraw/zinc/01/49/08/185014908.db2.gz RAITUUYGAHCPLD-UHFFFAOYSA-N 0 0 261.712 2.386 3 30 CEEFRN CC(C)C(=O)[C@]12CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@]1(C)O[C@H]12 ZINC000095912045 290838784 /nfs/dbraw/zinc/83/87/84/290838784.db2.gz LYIWLJIKHQNNCM-FRFSUOBISA-N 0 0 252.354 2.166 1 30 biogenic,in-vitro CEEFRN CC(=NN=c1[nH]c2ccccc2s1)c1ncccn1 ZINC000005831301 170145077 /nfs/dbraw/zinc/14/50/77/170145077.db2.gz UWEYFUAPWACRTE-MFOYZWKCSA-N 0 0 269.333 2.344 1 30 CEEFRN CCN(CC)C(=S)N/N=C(\C)c1cccc(C)n1 ZINC000006005803 170167192 /nfs/dbraw/zinc/16/71/92/170167192.db2.gz GHPKSEZQVVOUAE-RVDMUPIBSA-N 0 0 264.398 2.330 1 30 CEEFRN O=C1NC(NN=Cc2ccccc2)=NC1=Cc1cccs1 ZINC000006009785 170168502 /nfs/dbraw/zinc/16/85/02/170168502.db2.gz LMZNIZZDKFTZDP-XMHXKSDUSA-N 0 0 296.355 2.199 1 30 CEEFRN COC(=O)/C=C(C)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C ZINC000006849320 170248561 /nfs/dbraw/zinc/24/85/61/170248561.db2.gz HHDYPZVHXGPCRG-NKMLAKQESA-N 0 0 278.348 2.338 2 30 CEEFRN O=S(=O)(N/N=C\c1ccccc1F)c1ccccc1 ZINC000012731805 170505560 /nfs/dbraw/zinc/50/55/60/170505560.db2.gz CFMMQIQAJHLTTL-GDNBJRDFSA-N 0 0 278.308 2.138 1 30 CEEFRN CC1(C)O[C@@H]1COc1c2c(cc3oc(=O)ccc31)OCO2 ZINC000015120830 170657937 /nfs/dbraw/zinc/65/79/37/170657937.db2.gz XSBZPGZSRMEZOZ-LLVKDONJSA-N 0 0 290.271 2.078 1 30 CEEFRN COC(=O)[C@H](CCCSC)/N=C/c1ccc(O)cc1 ZINC000026484418 171487440 /nfs/dbraw/zinc/48/74/40/171487440.db2.gz YJUZKCQUHFEPMZ-LERPTODRSA-N 0 0 281.377 2.496 1 30 CEEFRN N#C[C@H]1C[C@@H](C(=O)c2ccc(F)cc2)N2N=CC=C[C@@H]12 ZINC000040403131 174253769 /nfs/dbraw/zinc/25/37/69/174253769.db2.gz GGAQDSKHTWVAJC-XBFCOCLRSA-N 0 0 269.279 2.147 1 30 CEEFRN N#Cc1ccc([C@@H](c2ccc(O)cc2)n2cncn2)cc1 ZINC000040936080 174437106 /nfs/dbraw/zinc/43/71/06/174437106.db2.gz NKXSBAFDEKETDR-INIZCTEOSA-N 0 0 276.299 2.493 1 30 CEEFRN C=C[C@H](O)C#CC#C[C@@H](O)[C@@H]1O[C@@H]1CCCCCCC ZINC000044418856 175173172 /nfs/dbraw/zinc/17/31/72/175173172.db2.gz UJQVRPFUQYYCTH-HZMVEIRTSA-N 0 0 276.376 2.029 1 30 CEEFRN CCC(=O)OCC#Cc1coc2cc(OC)ccc2c1=O ZINC000064549431 175693385 /nfs/dbraw/zinc/69/33/85/175693385.db2.gz GTBAZHBQZJNLGE-UHFFFAOYSA-N 0 0 286.283 2.106 1 30 CEEFRN COc1ccc([C@H]2O[C@@H]2c2cc(OC)cc(=O)o2)cc1 ZINC000034018250 560087702 /nfs/dbraw/zinc/08/77/02/560087702.db2.gz TZFFHRMBFYPIBW-HUUCEWRRSA-N 0 0 274.272 2.470 1 30 biogenic,in-vitro CEEFRN CC1=CC(=O)[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1 ZINC000013482226 560217379 /nfs/dbraw/zinc/21/73/79/560217379.db2.gz KUSAHPFPYBFRTK-ITPJJHHZSA-N 0 0 252.354 2.380 1 30 biogenic,in-vitro CEEFRN CC/C=C\C#C[C@@H](O)c1ccc(/C=C\C(=O)OC)o1 ZINC000014884859 571726767 /nfs/dbraw/zinc/72/67/67/571726767.db2.gz RIOSBTRTZGOASU-KNCWAHRASA-N 0 0 260.289 2.469 1 30 endogenous,in-man CEEFRN C=C[C@H](O)C#CC#C[C@H](O)[C@H]1O[C@H]1CCCCCCC ZINC000100782798 571838587 /nfs/dbraw/zinc/83/85/87/571838587.db2.gz UJQVRPFUQYYCTH-LUKYLMHMSA-N 0 0 276.376 2.029 1 30 endogenous,in-man CEEFRN C/C(COc1ccccc1)=N\N=C1/NC(=O)[C@@H](C)S1 ZINC000095575843 185011051 /nfs/dbraw/zinc/01/10/51/185011051.db2.gz MZSJHOITEUNQSC-KXUVPBGPSA-N 0 0 277.349 2.049 1 30 CEEFRN CNC(=S)N/N=C(\c1ccc(C)cc1)c1ccccn1 ZINC000095595637 185015635 /nfs/dbraw/zinc/01/56/35/185015635.db2.gz MNIRTEHSJVXPIN-NBVRZTHBSA-N 0 0 284.388 2.236 1 30 CEEFRN CC1(C)OC(=O)C(C=Nc2cccc(O)c2)C(=O)O1 ZINC000101617970 185750440 /nfs/dbraw/zinc/75/04/40/185750440.db2.gz BZYQCDGMTRUKJB-VGOFMYFVSA-N 0 0 263.249 2.174 1 30 CEEFRN C#CCCCOc1cccc2cc(C(=O)OC)c(=O)oc21 ZINC000103270375 185823703 /nfs/dbraw/zinc/82/37/03/185823703.db2.gz JHWXTDWYICAQRP-UHFFFAOYSA-N 0 0 286.283 2.372 1 30 CEEFRN O=C1c2c(cc(O)c(O)c2O)O/C1=C/c1ccccc1 ZINC000014775512 290847709 /nfs/dbraw/zinc/84/77/09/290847709.db2.gz DYDUQRQYDQHKJU-IZZDOVSWSA-N 0 0 270.240 2.420 1 30 biogenic,in-vitro CEEFRN Cc1ccc(C(=O)N=C(N)NCCc2ccccc2)cc1 ZINC000026848696 171501090 /nfs/dbraw/zinc/50/10/90/171501090.db2.gz ZVURELUSYUBEQF-UHFFFAOYSA-N 0 0 281.359 2.282 1 30 in-vivo CEEFRN O=C(/C=C/c1cccc(/C=C/C(=O)c2ccccc2)n1)NO ZINC000045258692 175337018 /nfs/dbraw/zinc/33/70/18/175337018.db2.gz JITONGQJSJWWMH-WGDLNXRISA-N 0 0 294.310 2.496 1 30 CEEFRN Cc1ccc(O)c(/C=N/N=C2\C(=O)Nc3ccccc32)c1 ZINC000045385018 175371721 /nfs/dbraw/zinc/37/17/21/175371721.db2.gz HGRXTYCISUVULX-RQZCQDPDSA-N 0 0 279.299 2.476 1 30 CEEFRN CC(=O)C=Cc1c(Oc2ccc(C#N)cc2)nc[nH]c1=O ZINC000072177909 176334357 /nfs/dbraw/zinc/33/43/57/176334357.db2.gz IWGJIEBGQXSUJG-FARCUNLSSA-N 0 0 281.271 2.036 1 30 CEEFRN C=C(C(C)=O)C(=CC1=C(O)C=C(O)C1C)CCC(C)=O ZINC000070454920 290836611 /nfs/dbraw/zinc/83/66/11/290836611.db2.gz FXKIBGQZUPCDFY-ZDUSSCGKSA-N 0 0 276.332 2.366 1 30 biogenic,in-vitro CEEFRN C=C(COC(C)=O)[C@H]1Cc2cc(C(C)=O)ccc2O1 ZINC000005884497 170150091 /nfs/dbraw/zinc/15/00/91/170150091.db2.gz CMOGDVKTFYEQGC-OAHLLOKOSA-N 0 0 260.289 2.312 1 30 CEEFRN O=C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1 ZINC000005939195 170159489 /nfs/dbraw/zinc/15/94/89/170159489.db2.gz GEBCMIXSWGTRGO-SWLSCSKDSA-N 0 0 291.310 2.393 1 30 CEEFRN C=C(C)[C@H](O)[C@H](CC/C=C(\C)C(=O)OCC)OC ZINC000007992471 170312887 /nfs/dbraw/zinc/31/28/87/170312887.db2.gz KHZDYDPLAZHAJK-DPGNGVPNSA-N 0 0 256.342 2.228 1 30 CEEFRN CNC(=S)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000013650093 170573128 /nfs/dbraw/zinc/57/31/28/170573128.db2.gz HWRIRDKUICPDGI-NEPJUHHUSA-N 0 0 276.361 2.132 1 30 CEEFRN CC1(C)OC(/C=C/c2ccc(S(C)(=O)=O)cc2)=CC1=O ZINC000034463751 171841097 /nfs/dbraw/zinc/84/10/97/171841097.db2.gz BFDFQIMCGPLMII-QPJJXVBHSA-N 0 0 292.356 2.365 1 30 CEEFRN CC1=C2OC[C@@H](C)[C@H]3C(=O)C[C@H](C)C(C(=O)C1=O)[C@H]23 ZINC000040393147 174252293 /nfs/dbraw/zinc/25/22/93/174252293.db2.gz ABSYESMKHWKFKZ-GTTQHAOASA-N 0 0 262.305 2.163 1 30 CEEFRN Cn1cc(-c2ccc(/C(N)=N\O)cc2)c(-c2ccncc2)n1 ZINC000040431373 174260364 /nfs/dbraw/zinc/26/03/64/174260364.db2.gz QYBPQELFZBKETA-UHFFFAOYSA-N 0 0 293.330 2.244 1 30 CEEFRN N#Cc1cccc(Cn2ccc3cc(C(=O)NO)ncc32)c1 ZINC000045320925 175358836 /nfs/dbraw/zinc/35/88/36/175358836.db2.gz RAGGZQZBQYNXDV-UHFFFAOYSA-N 0 0 292.298 2.075 1 30 CEEFRN CC(=O)/C=C/[C@@H](O)[C@H](C)c1cc(O)c(C)cc1O ZINC000014815479 571724453 /nfs/dbraw/zinc/72/44/53/571724453.db2.gz QUWXRNSZOIJARN-DJVCXFJCSA-N 0 0 250.294 2.016 1 30 endogenous,in-man CEEFRN CCCCCCC[C@H](O)[C@@H](O)CC#CC#C[C@H](O)CC ZINC000085583441 574416666 /nfs/dbraw/zinc/41/66/66/574416666.db2.gz ZEWGSHDZCDJZJF-IKGGRYGDSA-N 0 0 280.408 2.237 1 30 endogenous,in-man CEEFRN CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)NC1=O ZINC000095577920 185011555 /nfs/dbraw/zinc/01/15/55/185011555.db2.gz AEIXNFLIHCSTGP-SEJMYLSOSA-N 0 0 291.376 2.439 1 30 CEEFRN O=C1C=C([C@H](O)c2ccoc2)C(=O)c2ccccc21 ZINC000095592216 185014093 /nfs/dbraw/zinc/01/40/93/185014093.db2.gz NORPKCYZNGECCB-CQSZACIVSA-N 0 0 254.241 2.319 1 30 CEEFRN COC(=O)C(O)=CC(=O)c1ccc(F)c(Cl)c1 ZINC000100775604 185724040 /nfs/dbraw/zinc/72/40/40/185724040.db2.gz ZYYUEWSDMQDFEU-UITAMQMPSA-N 0 0 258.632 2.120 1 30 CEEFRN C=C(C)[C@H](O)Cc1c(=O)[nH]c2c(OC)cccc2c1OC ZINC000038321682 290836619 /nfs/dbraw/zinc/83/66/19/290836619.db2.gz JWPTXRZSJUZUFW-GFCCVEGCSA-N 0 0 289.331 2.025 1 30 biogenic,in-vitro CEEFRN C=C(C)C(=O)Cc1c(=O)[nH]c2c(OC)cccc2c1OC ZINC000014819692 290836620 /nfs/dbraw/zinc/83/66/20/290836620.db2.gz VFWNCZFTWWFXGW-UHFFFAOYSA-N 0 0 287.315 2.233 1 30 biogenic,in-vitro CEEFRN CC(C)(C)OC(=O)N1C[C@@H](C=O)[C@@H](c2ccccc2N)C1 ZINC000205469169 370154968 /nfs/dbraw/zinc/15/49/68/370154968.db2.gz BISPBGGASPDBHE-AAEUAGOBSA-N 0 0 290.363 2.418 2 30 CEEFRN COc1cccc(C=Nn2c(=O)[nH]nc2-c2ccccc2)c1 ZINC000001860346 169760989 /nfs/dbraw/zinc/76/09/89/169760989.db2.gz IVRXAQCQOLODLF-GZTJUZNOSA-N 0 0 294.314 2.129 1 30 CEEFRN CC1(C)CC(=O)C(=CNCCCN2CCCC2=O)C(=O)C1 ZINC000005130754 170069042 /nfs/dbraw/zinc/06/90/42/170069042.db2.gz PXIDWIVPJWRWKT-GZTJUZNOSA-N 0 0 292.379 2.271 1 30 CEEFRN C[C@H](OC[n+]1ccn(C)c1/C=N/[O-])C1CCCCC1 ZINC000005734746 170135406 /nfs/dbraw/zinc/13/54/06/170135406.db2.gz ABLWHXGNSHTMMJ-LBPRGKRZSA-O 0 0 266.365 2.064 1 30 CEEFRN COC1=CC(=O)[C@H]2[C@H]3Cc4ccccc4[C@H]3[C@@]2(C)C1=O ZINC000005838333 170145442 /nfs/dbraw/zinc/14/54/42/170145442.db2.gz SXNJKKHAGOOUMD-LDXOSZSPSA-N 0 0 268.312 2.261 1 30 CEEFRN CC1=C(Br)C(=O)c2c(O)ccc(O)c2C1=O ZINC000006483533 170204839 /nfs/dbraw/zinc/20/48/39/170204839.db2.gz QPNOZWAJMCSURZ-UHFFFAOYSA-N 0 0 283.077 2.146 1 30 CEEFRN CC1(C)O[C@H]1COc1c2c(cc3oc(=O)ccc31)OCO2 ZINC000015120831 170658204 /nfs/dbraw/zinc/65/82/04/170658204.db2.gz XSBZPGZSRMEZOZ-NSHDSACASA-N 0 0 290.271 2.078 1 30 CEEFRN O=c1[nH]c(NN=Cc2ccccc2)nc2ccccc21 ZINC000033406434 171790500 /nfs/dbraw/zinc/79/05/00/171790500.db2.gz RDXHDAKGBGQKFC-YBEGLDIGSA-N 0 0 264.288 2.369 1 30 CEEFRN C=C1C(=O)ON(C)[C@@H]1c1ccc(Br)cc1 ZINC000040764108 174397350 /nfs/dbraw/zinc/39/73/50/174397350.db2.gz JJPSDFASWXLNCJ-JTQLQIEISA-N 0 0 268.110 2.450 1 30 CEEFRN COc1cccc2c1C(=O)C1=C(C(=O)CC(C)(C)O1)C2=O ZINC000044430320 175175587 /nfs/dbraw/zinc/17/55/87/175175587.db2.gz IDDSRTJBQWWHPZ-UHFFFAOYSA-N 0 0 286.283 2.096 1 30 CEEFRN C=C([C@H]1[C@H]2CC(=O)O[C@H]2O[C@@H]1C(C)=O)C(C)(C)C ZINC000045338655 175360654 /nfs/dbraw/zinc/36/06/54/175360654.db2.gz ONZIBDREXGZYKS-MGAJPHDKSA-N 0 0 252.310 2.082 1 30 CEEFRN Cc1nn(-c2ccccc2)c2c1/C(=N/c1cnccn1)CO2 ZINC000071280559 176108985 /nfs/dbraw/zinc/10/89/85/176108985.db2.gz OBDKZWLGGPNGPR-CPNJWEJPSA-N 0 0 291.314 2.484 1 30 CEEFRN CN1CCc2nc(C#Cc3cccs3)ccc2C1=O ZINC000071341612 176130662 /nfs/dbraw/zinc/13/06/62/176130662.db2.gz AJDOCVSDQVAAMU-UHFFFAOYSA-N 0 0 268.341 2.171 1 30 CEEFRN C=C1C(=O)O[C@H]2[C@H]3[C@H]1CC[C@@H](C)[C@@H]3CC[C@@]2(C)O ZINC000085531743 560073208 /nfs/dbraw/zinc/07/32/08/560073208.db2.gz YDQMBNMUQASHKN-HHVBASFHSA-N 0 0 250.338 2.291 1 30 biogenic,in-vitro CEEFRN C=C1C(=O)O[C@H]2[C@@H]3[C@@H]1CC[C@@H](C)[C@@H]3CC[C@@]2(C)O ZINC000085487974 560075917 /nfs/dbraw/zinc/07/59/17/560075917.db2.gz YDQMBNMUQASHKN-UZXCZWDISA-N 0 0 250.338 2.291 1 30 biogenic,in-vitro CEEFRN CC(C)CCN1c2ccccc2C[C@H](CC(=O)NO)C1=O ZINC000029251218 581092703 /nfs/dbraw/zinc/09/27/03/581092703.db2.gz RSHHXNLAUYYINK-CYBMUJFWSA-N 0 0 290.363 2.134 1 30 CEEFRN C=C(C)C#Cc1cc(O)c(C#CC(=C)C)c(CO)c1O ZINC000014715611 290836614 /nfs/dbraw/zinc/83/66/14/290836614.db2.gz BRMAAADEEFMXPX-UHFFFAOYSA-N 0 0 268.312 2.445 1 30 biogenic,in-vitro CEEFRN C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12 ZINC000006066947 170173463 /nfs/dbraw/zinc/17/34/63/170173463.db2.gz JWBPWNWPEVPCMJ-DMLGPZFASA-N 0 0 250.338 2.291 1 30 biogenic CEEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CCO ZINC000013303618 170542599 /nfs/dbraw/zinc/54/25/99/170542599.db2.gz JIXIFPSGUSMCIL-LOSCYIEPSA-N 0 0 252.354 2.238 1 30 endogenous,in-man CEEFRN CC1(C)Cc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@@H]1O ZINC000026975641 171504662 /nfs/dbraw/zinc/50/46/62/171504662.db2.gz NZSFZPNHQAZCMH-HOTGVXAUSA-N 0 0 284.359 2.165 1 30 CEEFRN O=C(N[C@@H](CS)Cc1ccccc1)c1cccnc1 ZINC000027657883 171528092 /nfs/dbraw/zinc/52/80/92/171528092.db2.gz MUKBRZAZGRRTGX-CQSZACIVSA-N 0 0 272.373 2.353 1 30 CEEFRN Cc1ccc(NC2=CC(=O)c3cnncc3C2=O)cc1C ZINC000028881386 171580018 /nfs/dbraw/zinc/58/00/18/171580018.db2.gz IEMNDYGYJFDLPF-UHFFFAOYSA-N 0 0 279.299 2.468 1 30 CEEFRN O=C1C=CC(O)(c2nc3ccc(F)cc3s2)C=C1 ZINC000034050676 171829891 /nfs/dbraw/zinc/82/98/91/171829891.db2.gz QZXULTXXBGJYDO-UHFFFAOYSA-N 0 0 261.277 2.318 1 30 CEEFRN CC1=C2OC[C@@H](C)[C@@H]3C(=O)C[C@H](C)C(C(=O)C1=O)[C@@H]23 ZINC000040393148 174252103 /nfs/dbraw/zinc/25/21/03/174252103.db2.gz ABSYESMKHWKFKZ-MYVOQBSASA-N 0 0 262.305 2.163 1 30 CEEFRN O=C(/C=C1\C(=O)Nc2ccccc21)c1ccc(O)c(O)c1 ZINC000071329286 176123927 /nfs/dbraw/zinc/12/39/27/176123927.db2.gz JXVRJGNYHMYCDJ-FLIBITNWSA-N 0 0 281.267 2.316 1 30 CEEFRN CC(C)N1CCc2nc(C#Cc3ccccn3)ccc2C1=O ZINC000071332148 176125014 /nfs/dbraw/zinc/12/50/14/176125014.db2.gz LLSVDDXZJBMZCP-UHFFFAOYSA-N 0 0 291.354 2.283 1 30 CEEFRN O/N=C(/c1cccnc1Oc1ccccc1)N1CCOCC1 ZINC000072102847 176316005 /nfs/dbraw/zinc/31/60/05/176316005.db2.gz HFSLHKNXZLNELW-SDXDJHTJSA-N 0 0 299.330 2.342 1 30 CEEFRN CCC[C@@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32 ZINC000072106448 176316237 /nfs/dbraw/zinc/31/62/37/176316237.db2.gz HSBHYZDFZDLDBB-OAHLLOKOSA-N 0 0 292.718 2.377 1 30 CEEFRN CC(C)Cc1ccc([C@H](C)C2=NN[C@H](S)N2N)cc1 ZINC000049525730 519448216 /nfs/dbraw/zinc/44/82/16/519448216.db2.gz IZEFZUCZNNMXNX-HZMBPMFUSA-N 0 0 278.425 2.294 1 30 CEEFRN N#Cc1sc2c(c1N)c1c(c3nncn32)CCCC1 ZINC000066112643 526800023 /nfs/dbraw/zinc/80/00/23/526800023.db2.gz HGNACTMZQKEEIV-UHFFFAOYSA-N 0 0 269.333 2.277 1 30 CEEFRN COc1ccc2c(c1CC(C)(C)C=O)OC(=O)CC2 ZINC000095913534 560056507 /nfs/dbraw/zinc/05/65/07/560056507.db2.gz HWRMFTNCBDYQIC-UHFFFAOYSA-N 0 0 262.305 2.314 1 30 biogenic,in-vitro CEEFRN CC1=C2[C@H](O)[C@@H](C(C)(C)O)CC[C@@]2(C)CCC1=O ZINC000015058047 571729529 /nfs/dbraw/zinc/72/95/29/571729529.db2.gz SFZZQUDRSYFRDA-ZBINZKHDSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CC1=C(CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1=O ZINC000095580472 185011608 /nfs/dbraw/zinc/01/16/08/185011608.db2.gz FOOYQPJKUXSWJV-KCQAQPDRSA-N 0 0 252.354 2.071 1 30 CEEFRN C/C=C/C(=O)OCC1=C[C@H](O)[C@@H](c2ccccc2)CC1=O ZINC000096911445 185129572 /nfs/dbraw/zinc/12/95/72/185129572.db2.gz SZOBFYAIPVICNU-UBZOXOCWSA-N 0 0 286.327 2.150 1 30 CEEFRN COC1=CC(=O)C2=C(c3cc(C)c(O)cc3CC2)C1=O ZINC000070454850 290841226 /nfs/dbraw/zinc/84/12/26/290841226.db2.gz IZHGGBNPPFHUSR-UHFFFAOYSA-N 0 0 270.284 2.083 1 30 biogenic,in-vitro CEEFRN C#Cc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C ZINC000005841750 170145894 /nfs/dbraw/zinc/14/58/94/170145894.db2.gz NUPNETPGMWUZFL-UHFFFAOYSA-N 0 0 278.315 2.206 1 30 CEEFRN CCOC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccsc1 ZINC000006010312 170168560 /nfs/dbraw/zinc/16/85/60/170168560.db2.gz VLICLSDQVFWEPK-NUPSIHCRSA-N 0 0 273.317 2.072 1 30 CEEFRN CC(C)c1cccc2sc(C(=O)N=C(N)N)cc21 ZINC000028524189 171561873 /nfs/dbraw/zinc/56/18/73/171561873.db2.gz KIAFHWJAKRHSMM-UHFFFAOYSA-N 0 0 261.350 2.438 1 30 CEEFRN CCCCCCCn1cnc2c1NC=NC[C@H]2O ZINC000034633645 171846270 /nfs/dbraw/zinc/84/62/70/171846270.db2.gz JCNDIMKNQVCGOD-LLVKDONJSA-N 0 0 250.346 2.341 1 30 CEEFRN COC(/C=C/c1ccc(O)cc1)=C1\C(=O)C=C(C)C1=O ZINC000043544002 175064361 /nfs/dbraw/zinc/06/43/61/175064361.db2.gz VGIDWNXMTPNWFJ-PLPBUEGTSA-N 0 0 270.284 2.404 1 30 CEEFRN Cc1cc(C)n(NC(=S)Nc2ccccc2)c(=O)c1C#N ZINC000072117110 176318632 /nfs/dbraw/zinc/31/86/32/176318632.db2.gz BJGOLXXIKGYSLD-UHFFFAOYSA-N 0 0 298.371 2.277 1 30 CEEFRN Cc1ccc(C#Cc2ccccc2S(N)(=O)=O)cc1 ZINC000072122825 176320308 /nfs/dbraw/zinc/32/03/08/176320308.db2.gz UUVIXVRUMQEVTP-UHFFFAOYSA-N 0 0 271.341 2.042 1 30 CEEFRN CC(=O)C=Cc1c(=O)[nH]cnc1Oc1ccc(F)cc1 ZINC000072176207 176334086 /nfs/dbraw/zinc/33/40/86/176334086.db2.gz ZQJCDRBQFXCJDT-FARCUNLSSA-N 0 0 274.251 2.304 1 30 CEEFRN CCCCCCCC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000032841052 571746526 /nfs/dbraw/zinc/74/65/26/571746526.db2.gz DUZODDYGMSCYMJ-GFCCVEGCSA-N 0 0 272.389 2.045 1 30 endogenous,in-man CEEFRN CC(C)=C1C(=O)C[C@@H](C)[C@@]2(O)CC[C@H](C)C(=O)[C@@H]12 ZINC000084714303 178919265 /nfs/dbraw/zinc/91/92/65/178919265.db2.gz VHUWMVDDOUSDKF-VWFLFCASSA-N 0 0 250.338 2.278 1 30 CEEFRN O=C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1 ZINC000005939239 170159427 /nfs/dbraw/zinc/15/94/27/170159427.db2.gz GEBCMIXSWGTRGO-WFASDCNBSA-N 0 0 291.310 2.393 1 30 CEEFRN Oc1ccc(CN=NC(=S)Nc2cccnc2)cc1O ZINC000008687976 170345931 /nfs/dbraw/zinc/34/59/31/170345931.db2.gz DUNMUAQOTAOVLM-VIZOYTHASA-N 0 0 288.332 2.225 1 30 CEEFRN CNC(=S)[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O ZINC000026579119 171494154 /nfs/dbraw/zinc/49/41/54/171494154.db2.gz SMQJMZOGGQQHOW-MNOVXSKESA-N 0 0 296.348 2.168 1 30 CEEFRN O=C1C=CC(O)(c2nc3c(cccc3F)s2)C=C1 ZINC000040767222 174397994 /nfs/dbraw/zinc/39/79/94/174397994.db2.gz XCSKOEBGTCAHPB-UHFFFAOYSA-N 0 0 261.277 2.318 1 30 CEEFRN CC[C@H](C=O)NC(=O)c1cccc(C(F)(F)F)c1OC ZINC000064573284 522087776 /nfs/dbraw/zinc/08/77/76/522087776.db2.gz GROWZECLDZZZNW-MRVPVSSYSA-N 0 0 289.253 2.421 1 30 CEEFRN COC1=CC(=O)c2c3ccc(O)cc3ccc2C1=O ZINC000002526481 560187480 /nfs/dbraw/zinc/18/74/80/560187480.db2.gz FVUZCFUZMSCPCK-UHFFFAOYSA-N 0 0 254.241 2.455 1 30 biogenic,in-vitro CEEFRN C[C@@H]1CC(=O)C2=C1C=C(C(C)(C)O)CC[C@@]2(C)O ZINC000013325802 560214375 /nfs/dbraw/zinc/21/43/75/560214375.db2.gz FICSCDIFLNTWHA-RFAUZJTJSA-N 0 0 250.338 2.134 1 30 biogenic,in-vitro CEEFRN CC(C)=C1C[C@]2(O)[C@@H](CC[C@@]2(C)O)C(C)=CC1=O ZINC000013325782 574413140 /nfs/dbraw/zinc/41/31/40/574413140.db2.gz MBUWIGIPGMJVMN-CFVMTHIKSA-N 0 0 250.338 2.134 1 30 endogenous,in-man CEEFRN CC(C)c1ccc(C#CC(=O)NC2=NCCS2)cc1 ZINC000095755540 185026349 /nfs/dbraw/zinc/02/63/49/185026349.db2.gz 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291.354 2.283 1 30 CEEFRN O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)NCCO ZINC000064560577 527622678 /nfs/dbraw/zinc/62/26/78/527622678.db2.gz RQVUMULNDKKRDG-SOFGYWHQSA-N 0 0 297.354 2.311 1 30 CEEFRN C=C[C@H](O)C#CC#C[C@H](O)[C@H]1O[C@@H]1CCCCCCC ZINC000100782802 571838596 /nfs/dbraw/zinc/83/85/96/571838596.db2.gz UJQVRPFUQYYCTH-MWDXBVQZSA-N 0 0 276.376 2.029 1 30 endogenous,in-man CEEFRN CNC(=S)N/N=C(/c1ccccc1)c1cccc(C)n1 ZINC000095590525 185014179 /nfs/dbraw/zinc/01/41/79/185014179.db2.gz XNZMCKNQNNCJTD-JXAWBTAJSA-N 0 0 284.388 2.236 1 30 CEEFRN O=C1C=C([C@@H](O)c2ccoc2)C(=O)c2ccccc21 ZINC000095592217 185014371 /nfs/dbraw/zinc/01/43/71/185014371.db2.gz NORPKCYZNGECCB-AWEZNQCLSA-N 0 0 254.241 2.319 1 30 CEEFRN N/C(=N\O)[C@@H]1CC(c2ccc(O)cc2)=NN1c1ccccc1 ZINC000096914448 185129557 /nfs/dbraw/zinc/12/95/57/185129557.db2.gz VXICDXGVKYGWJX-HNNXBMFYSA-N 0 0 296.330 2.122 1 30 CEEFRN O=C(C[C@H](O)c1ccc(OCc2ccccc2)cc1)NO ZINC000096931625 185131905 /nfs/dbraw/zinc/13/19/05/185131905.db2.gz 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/nfs/dbraw/zinc/35/48/13/175354813.db2.gz OOZWXSJHTAZAFX-VCHYOVAHSA-N 0 0 279.299 2.287 1 30 CEEFRN Cc1ccc(/C(=N/O)N2C[C@H]2C)c(Oc2cccnc2)n1 ZINC000072184670 176335045 /nfs/dbraw/zinc/33/50/45/176335045.db2.gz MBPYEQCSYYDQTP-IEKMTUOISA-N 0 0 284.319 2.417 1 30 CEEFRN CN1CCOc2nc(C#Cc3ccccc3)ccc21 ZINC000066079054 523955939 /nfs/dbraw/zinc/95/59/39/523955939.db2.gz YAJOQWSFSHQIJQ-UHFFFAOYSA-N 0 0 250.301 2.310 1 30 CEEFRN C=C1CC/C=C(/CO)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O ZINC000015254908 560229615 /nfs/dbraw/zinc/22/96/15/560229615.db2.gz DXLKOOQBJKRNLJ-AZTPNKIGSA-N 0 0 254.370 2.029 1 30 in-vitro CEEFRN CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)cc1 ZINC000082151520 177924214 /nfs/dbraw/zinc/92/42/14/177924214.db2.gz QNXZNGCSPUICSQ-AWEZNQCLSA-N 0 0 283.331 2.088 1 30 CEEFRN CCOC(=O)C(=CNNc1ccccc1)C(=O)OCC ZINC000101869958 185761580 /nfs/dbraw/zinc/76/15/80/185761580.db2.gz BULZDYALVAUJDY-LSBJMZBQSA-N 0 0 278.308 2.454 1 30 CEEFRN CC1=C(/C=C/[C@]2(C)CCC(=O)O2)[C@](C)(CO)CCC1=O ZINC000095099626 290839440 /nfs/dbraw/zinc/83/94/40/290839440.db2.gz KPWZPXHTZSDSSZ-NBZFBGEYSA-N 0 0 278.348 2.316 1 30 biogenic,in-vitro CEEFRN COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O ZINC000013732169 170583786 /nfs/dbraw/zinc/58/37/86/170583786.db2.gz FTURZEQDGNNETP-LZYBPNLTSA-N 0 0 287.271 2.341 1 30 CEEFRN CC(=O)OCC[C@](C)(Cl)C[C@H]1O[C@@H](C)C=CC1=O ZINC000027314576 171512863 /nfs/dbraw/zinc/51/28/63/171512863.db2.gz CKHYYQVBPWRELL-BIMULSAOSA-N 0 0 274.744 2.240 1 30 CEEFRN N#C[C@@H]1CN1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000027560441 171522079 /nfs/dbraw/zinc/52/20/79/171522079.db2.gz KIEYIORBTKOUBK-SUSUGVNDSA-N 0 0 255.199 2.445 1 30 CEEFRN CO[C@H]1C=CC[C@@H]2Oc3ccc(C)cc3C(=O)[C@]12C#N ZINC000028096877 171547453 /nfs/dbraw/zinc/54/74/53/171547453.db2.gz GTSSBPBDKVSDPZ-OFQRWUPVSA-N 0 0 269.300 2.424 1 30 CEEFRN Cn1ncc(/C=C\C(=O)c2ccccc2)c(Cl)c1=O ZINC000028568891 171564253 /nfs/dbraw/zinc/56/42/53/171564253.db2.gz QZWRNJWIFVQIAF-FPLPWBNLSA-N 0 0 274.707 2.330 1 30 CEEFRN CC(C)CO[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1 ZINC000071295089 176112164 /nfs/dbraw/zinc/11/21/64/176112164.db2.gz ZKSSIBUQTVPNBI-OLZOCXBDSA-N 0 0 284.352 2.099 1 30 CEEFRN O=C(NO)c1ccc(OCc2ccc(F)cc2)cc1O ZINC000072113235 176318475 /nfs/dbraw/zinc/31/84/75/176318475.db2.gz DXGYRBRMCOHKPF-UHFFFAOYSA-N 0 0 277.251 2.229 1 30 CEEFRN Cc1ccc(/C(=N/O)NC2CC2)c(OCc2ccncc2)n1 ZINC000072142339 176323589 /nfs/dbraw/zinc/32/35/89/176323589.db2.gz GCSUZVMEGXOFDU-UHFFFAOYSA-N 0 0 298.346 2.252 1 30 CEEFRN CCN(CC)c1ccc2c(c1)oc(=O)c(N)c2C#N ZINC000049942226 520925319 /nfs/dbraw/zinc/92/53/19/520925319.db2.gz AWAQFLPFSHYPDY-UHFFFAOYSA-N 0 0 257.293 2.093 1 30 CEEFRN CC1=C2[C@@H](O)[C@@H](C(C)(C)O)CC[C@@]2(C)CCC1=O ZINC000015058046 571729591 /nfs/dbraw/zinc/72/95/91/571729591.db2.gz SFZZQUDRSYFRDA-XEGUGMAKSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CC(/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\CO ZINC000013303595 571696712 /nfs/dbraw/zinc/69/67/12/571696712.db2.gz GRJFTUSJGMRSSJ-FTMWRKMNSA-N 0 0 250.338 2.158 1 30 endogenous,in-man CEEFRN CCCCCCC[C@H](O)[C@@H](O)CC#CC#CC(=O)CC ZINC000085583428 571783432 /nfs/dbraw/zinc/78/34/32/571783432.db2.gz VNLATJUGAZKQEH-IRXDYDNUSA-N 0 0 278.392 2.445 1 30 endogenous,in-man CEEFRN CC(C)=C1C[C@@]2(O)[C@H](CC[C@@]2(C)O)C(C)=CC1=O ZINC000013325780 574413133 /nfs/dbraw/zinc/41/31/33/574413133.db2.gz MBUWIGIPGMJVMN-BPLDGKMQSA-N 0 0 250.338 2.134 1 30 endogenous,in-man CEEFRN Cc1ccc(C)n1-c1[nH]nc(N2CCCC2)c1C#N ZINC000096928502 185131844 /nfs/dbraw/zinc/13/18/44/185131844.db2.gz QJXORWCTUVKXJD-UHFFFAOYSA-N 0 0 255.325 2.289 1 30 CEEFRN CCCCCCCc1cn([C@H]2CCOC2=O)nn1 ZINC000084727773 178921832 /nfs/dbraw/zinc/92/18/32/178921832.db2.gz JLBLCDJKAOYHSW-LBPRGKRZSA-N 0 0 251.330 2.279 1 30 CEEFRN N#Cc1cccc(-n2nnc(-c3cnccc3Cl)n2)c1 ZINC000103224515 185817301 /nfs/dbraw/zinc/81/73/01/185817301.db2.gz LYAOYIFEXBNCCE-UHFFFAOYSA-N 0 0 282.694 2.249 1 30 CEEFRN C[C@@H]1CCC=C2C(=O)C[C@H](O)[C@H](C(C)(C)O)[C@]21C ZINC000095913819 290845103 /nfs/dbraw/zinc/84/51/03/290845103.db2.gz DBDGFZLAYDIKSV-BWUZBNCSSA-N 0 0 252.354 2.070 1 30 biogenic,in-vitro CEEFRN Cc1ccc([C@H]2[C@H](C#N)[C@@H](C#N)N3CCCN23)cc1 ZINC000019169208 292279989 /nfs/dbraw/zinc/27/99/89/292279989.db2.gz LAPCIVNYLSDPGY-KFWWJZLASA-N 0 0 252.321 2.004 1 30 CEEFRN CC(=NN=c1[nH]c2ccccc2n1C)c1cnccn1 ZINC000005544301 170111391 /nfs/dbraw/zinc/11/13/91/170111391.db2.gz NUKIAKUHCYASBD-VCHYOVAHSA-N 0 0 266.308 2.199 1 30 CEEFRN C=CC[C@H](C(=O)Nc1cccc2[nH]cnc21)C(=O)OCC ZINC000005884186 170149923 /nfs/dbraw/zinc/14/99/23/170149923.db2.gz PKPUREDTQSZWRC-SNVBAGLBSA-N 0 0 287.319 2.257 1 30 CEEFRN CNC(=S)[C@]1(c2ccns2)CCCC[S@@]1=O ZINC000013650976 170573691 /nfs/dbraw/zinc/57/36/91/170573691.db2.gz SBPKKCFWKGQZJJ-QLJPJBMISA-N 0 0 274.436 2.229 1 30 CEEFRN C=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC1=C(C)CCC1=O ZINC000014677447 170642271 /nfs/dbraw/zinc/64/22/71/170642271.db2.gz KXHHDVSGKJMOJD-TZMCWYRMSA-N 0 0 262.305 2.133 1 30 CEEFRN O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccc2)cn1)NO ZINC000045291553 175354434 /nfs/dbraw/zinc/35/44/34/175354434.db2.gz GRMFJGXRNIRQAJ-PPZOTWNKSA-N 0 0 294.310 2.496 1 30 CEEFRN CC(C)(C)NC(=O)C(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000072172054 176332977 /nfs/dbraw/zinc/33/29/77/176332977.db2.gz PRFCKJZPECQNER-CMDGGOBGSA-N 0 0 276.292 2.092 1 30 CEEFRN C=C(C(=O)OCCC)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000072180847 176334591 /nfs/dbraw/zinc/33/45/91/176334591.db2.gz QDFOEMCKQJKCOV-LBPRGKRZSA-N 0 0 265.265 2.138 1 30 CEEFRN CCCCCCCCC[C@H](O)C#CC#C[C@@H](O)[C@H](C)O ZINC000066260190 520030781 /nfs/dbraw/zinc/03/07/81/520030781.db2.gz QCFGLXWKPNSWBE-YESZJQIVSA-N 0 0 280.408 2.237 1 30 CEEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)CCO ZINC000013303627 571696743 /nfs/dbraw/zinc/69/67/43/571696743.db2.gz JIXIFPSGUSMCIL-RPZXQHFASA-N 0 0 252.354 2.238 1 30 endogenous,in-man CEEFRN CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)C[C@@H](O)C1=O ZINC000100778901 571829661 /nfs/dbraw/zinc/82/96/61/571829661.db2.gz YLPXRNRUEGWUKL-JVLSTEMRSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN CCCCc1nc(Cl)c(C2=NO[C@H](C#N)C2)[nH]1 ZINC000027197713 581095002 /nfs/dbraw/zinc/09/50/02/581095002.db2.gz VUTFOXQLWNOLHY-ZETCQYMHSA-N 0 0 252.705 2.422 1 30 CEEFRN C#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1 ZINC000013443850 136378653 /nfs/dbraw/zinc/37/86/53/136378653.db2.gz VOPNYIHLMCVSPL-UHFFFAOYSA-N 0 0 265.360 2.318 1 30 CEEFRN C=CCN1CCN(c2nc3cccnc3n3cccc23)CC1 ZINC000013762456 136378721 /nfs/dbraw/zinc/37/87/21/136378721.db2.gz WJOCTGQTKHSAJN-UHFFFAOYSA-N 0 0 293.374 2.191 1 30 CEEFRN CN1CCC/C1=N\C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000169315540 188656738 /nfs/dbraw/zinc/65/67/38/188656738.db2.gz DVMLVLFSFNRBPN-SDNWHVSQSA-N 0 0 262.269 2.251 1 30 CEEFRN CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@H](C)CCO ZINC000013303621 170542804 /nfs/dbraw/zinc/54/28/04/170542804.db2.gz JIXIFPSGUSMCIL-KJHAKIKFSA-N 0 0 252.354 2.238 1 30 endogenous,in-man CEEFRN CNC(=S)[C@]1(c2ccccn2)CCCC[S@@]1=O ZINC000013650968 170573962 /nfs/dbraw/zinc/57/39/62/170573962.db2.gz BAFUQFDMQDSAEJ-SJKOYZFVSA-N 0 0 268.407 2.168 1 30 CEEFRN O=[N+]([O-])c1ccc(/C=N\N=C/c2ccc([N+](=O)[O-])o2)o1 ZINC000015990224 170684920 /nfs/dbraw/zinc/68/49/20/170684920.db2.gz LIELVKLOFLWIGJ-CBIKUMSCSA-N 0 0 278.180 2.142 1 30 CEEFRN CC(C)(C)NC(=O)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000072172053 176333229 /nfs/dbraw/zinc/33/32/29/176333229.db2.gz GQDRLOSCRZRLQF-BQYQJAHWSA-N 0 0 276.292 2.092 1 30 CEEFRN C[C@@H]1CCC=C2C(=O)C[C@@H](O)[C@@H](C(C)(C)O)[C@]21C ZINC000013335526 560214626 /nfs/dbraw/zinc/21/46/26/560214626.db2.gz DBDGFZLAYDIKSV-JWFUOXDNSA-N 0 0 252.354 2.070 1 30 biogenic,in-vitro CEEFRN CC1=C2C(=O)[C@@H](C(C)C)CC[C@]2(C)[C@@H](O)C[C@H]1O ZINC000015209057 571735915 /nfs/dbraw/zinc/73/59/15/571735915.db2.gz XMGSOQRMWQXOKH-MCYUEQNJSA-N 0 0 252.354 2.070 1 30 endogenous,in-man CEEFRN NC(=S)N/N=C1\CCCSc2cc(F)c(F)cc21 ZINC000096908465 185127864 /nfs/dbraw/zinc/12/78/64/185127864.db2.gz IZZKVCSLMRIKAS-OQLLNIDSSA-N 0 0 287.360 2.388 1 30 CEEFRN CC(=O)O/C(C)=C1\CO[C@]2(C)C=CC(=O)C[C@]12C ZINC000084730245 178922089 /nfs/dbraw/zinc/92/20/89/178922089.db2.gz MNPPXIZVIVJIQH-DBLGQFABSA-N 0 0 250.294 2.148 1 30 CEEFRN COc1cc2oc(=O)ccc2cc1C(=O)[C@H]1OC1(C)C ZINC000013434338 290843549 /nfs/dbraw/zinc/84/35/49/290843549.db2.gz VFKJAXDQCDDPCK-CQSZACIVSA-N 0 0 274.272 2.162 1 30 biogenic,in-vitro CEEFRN C[C@@H]1CC(=O)C2=C1C=C(C(C)(C)O)CC[C@]2(C)O ZINC000013325806 290845084 /nfs/dbraw/zinc/84/50/84/290845084.db2.gz FICSCDIFLNTWHA-PSLIRLAXSA-N 0 0 250.338 2.134 1 30 biogenic,in-vitro CEEFRN C/C(=N\OCC(=O)N(C)C)c1ccc(Cl)cc1 ZINC000169332851 188659346 /nfs/dbraw/zinc/65/93/46/188659346.db2.gz PZWOZJAIKLFEDZ-NTEUORMPSA-N 0 0 254.717 2.169 1 30 CEEFRN C#CCN1c2ccccc2[C@@]2(OCCC=C[C@@H]2C)C1=O ZINC000072142225 176323723 /nfs/dbraw/zinc/32/37/23/176323723.db2.gz MQLSXRKFRKVBMS-SUMWQHHRSA-N 0 0 267.328 2.474 1 30 CEEFRN C=C(C)[C@H](O)Cc1cc2ccc(=O)oc2cc1OC ZINC000014719833 560224887 /nfs/dbraw/zinc/22/48/87/560224887.db2.gz RCRODHONKLSMIF-GFCCVEGCSA-N 0 0 260.289 2.281 1 30 biogenic,in-vitro CEEFRN C#CC1(Nc2nc(Cl)nc(NC)n2)CCCCC1 ZINC000096924118 185131044 /nfs/dbraw/zinc/13/10/44/185131044.db2.gz ZCHVNFQDEWOGPV-UHFFFAOYSA-N 0 0 265.748 2.315 1 30 CEEFRN COC1=CC(=O)C=C[C@@]1(O)CCCc1ccc(O)cc1 ZINC000084586881 178900894 /nfs/dbraw/zinc/90/08/94/178900894.db2.gz NJYVKQKWDWFJQQ-INIZCTEOSA-N 0 0 274.316 2.115 1 30 CEEFRN CC1=C(/C=C/[C@@]2(C)CCC(=O)O2)[C@](C)(CO)CCC1=O ZINC000095099628 290839433 /nfs/dbraw/zinc/83/94/33/290839433.db2.gz KPWZPXHTZSDSSZ-FXEMMDDYSA-N 0 0 278.348 2.316 1 30 biogenic,in-vitro CEEFRN O=C(/C=C1/C=CC(=O)O1)CCCOC(=O)c1ccccc1 ZINC000095909766 290847703 /nfs/dbraw/zinc/84/77/03/290847703.db2.gz XJNZIKGNQVDCAX-KAMYIIQDSA-N 0 0 286.283 2.190 1 30 biogenic,in-vitro CEEFRN CC(C)C[C@@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1 ZINC000035276489 172096275 /nfs/dbraw/zinc/09/62/75/172096275.db2.gz LUOBGWSINJEFCD-GFCCVEGCSA-N 0 0 298.770 2.124 1 30 CEEFRN NC(=S)N/N=C(/c1ccccc1)c1ccccc1F ZINC000045369250 175363728 /nfs/dbraw/zinc/36/37/28/175363728.db2.gz DYVZRTWWGDYCJA-LGMDPLHJSA-N 0 0 273.336 2.411 1 30 CEEFRN Cc1nc2c3cccc(F)c3nc(SCC#N)n2n1 ZINC000071334275 176126561 /nfs/dbraw/zinc/12/65/61/176126561.db2.gz ZHQYJTOQFNVJPO-UHFFFAOYSA-N 0 0 273.296 2.341 1 30 CEEFRN CN(C)c1ccc(/C=C/C(=O)C(=O)NC(C)(C)C)cc1 ZINC000072142278 176323445 /nfs/dbraw/zinc/32/34/45/176323445.db2.gz FJAADMPSZCXTOT-DHZHZOJOSA-N 0 0 274.364 2.250 1 30 CEEFRN N#CCn1c2cccc3cccc(c23)c1=C(C#N)C#N ZINC000049113991 526488867 /nfs/dbraw/zinc/48/88/67/526488867.db2.gz HHUZCTFVISXHCN-UHFFFAOYSA-N 0 0 256.268 2.235 1 30 CEEFRN C=C(COC(C)=O)[C@H]1Cc2cc(C(C)=O)c(OC)cc2O1 ZINC000014511047 560222228 /nfs/dbraw/zinc/22/22/28/560222228.db2.gz HWPUFUFZGRKYLJ-CQSZACIVSA-N 0 0 290.315 2.321 1 30 biogenic,in-vitro CEEFRN CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)C[C@@H](O)C1=O ZINC000100778899 571829668 /nfs/dbraw/zinc/82/96/68/571829668.db2.gz YLPXRNRUEGWUKL-IXPVHAAZSA-N 0 0 252.354 2.214 1 30 endogenous,in-man CEEFRN C=CCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O ZINC000001650301 581095381 /nfs/dbraw/zinc/09/53/81/581095381.db2.gz XNNTZLFLHGTMNW-UHFFFAOYSA-N 0 0 267.292 2.049 1 30 CEEFRN CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)NC1=O ZINC000095577919 185011076 /nfs/dbraw/zinc/01/10/76/185011076.db2.gz AEIXNFLIHCSTGP-HMHNVIDESA-N 0 0 291.376 2.439 1 30 CEEFRN N#CCn1c2cc([N+](=O)[O-])ccc2nc1C(F)(F)F ZINC000103197563 185815870 /nfs/dbraw/zinc/81/58/70/185815870.db2.gz GHHYAKRRVCVQBM-UHFFFAOYSA-N 0 0 270.170 2.487 1 30 CEEFRN NC(=O)c1cccc2c1O/C(=C\c1ccccc1)C2=O ZINC000169348797 188660230 /nfs/dbraw/zinc/66/02/30/188660230.db2.gz BFDGEDXDDHLCNG-LCYFTJDESA-N 0 0 265.268 2.402 1 30 CEEFRN CC(C)=C1Oc2c(ccc3c2CO[C@@](C)(O)C3)C1=O ZINC000005158448 170072350 /nfs/dbraw/zinc/07/23/50/170072350.db2.gz MKXDAWJZYZIEIP-OAHLLOKOSA-N 0 0 260.289 2.337 1 30 endogenous,in-man CEEFRN CC(=NN=c1[nH]c2ccccc2n1C)c1ccncn1 ZINC000005544305 170111338 /nfs/dbraw/zinc/11/13/38/170111338.db2.gz OSAIKAVHADRYSU-VCHYOVAHSA-N 0 0 266.308 2.199 1 30 CEEFRN CC1=C2c3ccc(O)cc3C[C@@]2(CCO)CCC1=O ZINC000040763195 174397372 /nfs/dbraw/zinc/39/73/72/174397372.db2.gz YRNYXWIJRRKPKH-INIZCTEOSA-N 0 0 258.317 2.454 1 30 CEEFRN COc1ccc(CNC(=O)Nc2cc(C#N)ccn2)cc1 ZINC000072182236 176335203 /nfs/dbraw/zinc/33/52/03/176335203.db2.gz CCJAUHZAAWYCGK-UHFFFAOYSA-N 0 0 282.303 2.284 1 30 CEEFRN COc1cc(O)c2c(ccc3c2C(=O)C(OC)=CC3=O)c1 ZINC000014447744 560221589 /nfs/dbraw/zinc/22/15/89/560221589.db2.gz KYOONHCJRPIMJE-UHFFFAOYSA-N 0 0 284.267 2.463 1 30 biogenic,in-vitro CEEFRN CC(C)=C1C[C@]2(O)[C@H](CC[C@@]2(C)O)C(C)=CC1=O ZINC000013325778 574413130 /nfs/dbraw/zinc/41/31/30/574413130.db2.gz MBUWIGIPGMJVMN-YUELXQCFSA-N 0 0 250.338 2.134 1 30 endogenous,in-man CEEFRN CC1=CC(=O)[C@]23CCC[N+](C)([O-])C/C=C\[C@H]2[C@H](O)C[C@@H]3C1 ZINC000238786872 717163479 /nfs/dbraw/zinc/16/34/79/717163479.db2.gz CWQMTQFWHBKWRD-YVMCFAHPSA-N 0 0 291.391 2.183 1 30 CEEFRN O=S(=O)(c1cc(Cl)cc(Cl)c1)[C@@H]1CO1 ZINC000096922295 185131423 /nfs/dbraw/zinc/13/14/23/185131423.db2.gz DLKVCUJVDDECSP-MRVPVSSYSA-N 0 0 253.106 2.123 1 30 CEEFRN O=S(=O)(c1cc(Cl)cc(Cl)c1)[C@H]1CO1 ZINC000096922296 185131703 /nfs/dbraw/zinc/13/17/03/185131703.db2.gz DLKVCUJVDDECSP-QMMMGPOBSA-N 0 0 253.106 2.123 1 30 CEEFRN COc1nc(C)nc(/N=C(\C)c2cccc([N+](=O)[O-])c2)n1 ZINC000096932884 185131759 /nfs/dbraw/zinc/13/17/59/185131759.db2.gz JPUVOJKPWCQQQG-RIYZIHGNSA-N 0 0 287.279 2.238 1 30 CEEFRN C/C(=N\NC(N)=S)[C@H](C)Oc1cccc(Cl)c1 ZINC000103271182 185824205 /nfs/dbraw/zinc/82/42/05/185824205.db2.gz JKEIEVYRNXYNSL-QZNXTOQNSA-N 0 0 271.773 2.316 1 30 CEEFRN CCC[C@](O)(C=O)[C@]1(C=O)C=CC(Br)=CC1 ZINC000205407729 395473048 /nfs/dbraw/zinc/47/30/48/395473048.db2.gz YANIRHUDWJXWEZ-NEPJUHHUSA-N 0 0 287.153 2.141 2 30 CEEFRN COC1=CC(=O)[C@@H]2[C@@H](C1=O)[C@@H]1c3ccccc3OC(C)(C)[C@@H]12 ZINC000005757371 170137462 /nfs/dbraw/zinc/13/74/62/170137462.db2.gz UJWOEWQVFNLPNY-FZKCQIBNSA-N 0 0 298.338 2.486 1 30 CEEFRN C=C(C)[C@H](O)[C@@H](CC/C=C(\C)C(=O)OCC)OC ZINC000007992472 170312647 /nfs/dbraw/zinc/31/26/47/170312647.db2.gz KHZDYDPLAZHAJK-GTMNMCRUSA-N 0 0 256.342 2.228 1 30 CEEFRN CC(C)[C@H](C)Nc1c(Nc2ccc(C#N)cc2)c(=O)c1=O ZINC000013806429 170596251 /nfs/dbraw/zinc/59/62/51/170596251.db2.gz JLXHUYPSXFEIOW-FWJGBTKGSA-N 0 0 283.331 2.023 1 30 CEEFRN O=C1C=C(c2ccc(O)cc2O)C(=O)c2cccc(O)c21 ZINC000071316651 176122027 /nfs/dbraw/zinc/12/20/27/176122027.db2.gz BNSSOWPUOMTPDX-UHFFFAOYSA-N 0 0 282.251 2.266 1 30 CEEFRN CC#CCN1C(=O)N[C@H](c2ccccc2)C(C(=O)OC)=C1C ZINC000072105052 176316007 /nfs/dbraw/zinc/31/60/07/176316007.db2.gz RXLBEAPSNRVQLA-OAHLLOKOSA-N 0 0 298.342 2.223 1 30 CEEFRN CC(C)COc1ncccc1/C(=N/O)N1CCSCC1 ZINC000072180293 176334605 /nfs/dbraw/zinc/33/46/05/176334605.db2.gz OOGWPKCYWKDDCF-SSZFMOIBSA-N 0 0 295.408 2.301 1 30 CEEFRN C=CCn1cc([N+](=O)[O-])s/c1=N\C(=O)C(C)(C)C ZINC000040380596 581097494 /nfs/dbraw/zinc/09/74/94/581097494.db2.gz SPVZIILAYYBEDM-BENRWUELSA-N 0 0 269.326 2.117 1 30 in-vivo CEEFRN C[C@@H](O)C=C1C(=O)c2ccccc2C(=O)C1Br ZINC000095557742 185009245 /nfs/dbraw/zinc/00/92/45/185009245.db2.gz HFPCBXPENDKPMO-SSDOTTSWSA-N 0 0 295.132 2.486 1 30 CEEFRN C/C(COc1ccccc1)=N\N=C1/NC(=O)[C@H](C)S1 ZINC000095575844 185010835 /nfs/dbraw/zinc/01/08/35/185010835.db2.gz MZSJHOITEUNQSC-CNOAHFENSA-N 0 0 277.349 2.049 1 30 CEEFRN COc1cccc(C#Cc2nnn3c2CCCC3)c1 ZINC000096908064 185128449 /nfs/dbraw/zinc/12/84/49/185128449.db2.gz GFMDGIYOHRLUCM-UHFFFAOYSA-N 0 0 253.305 2.023 1 30 CEEFRN N/C(=N\O)[C@H]1CC(c2ccccc2)=NN1c1ccccc1 ZINC000096911231 185129160 /nfs/dbraw/zinc/12/91/60/185129160.db2.gz RLBFMLSSEMSJFU-OAHLLOKOSA-N 0 0 280.331 2.416 1 30 CEEFRN CC(C)(C)C(=O)N1CCCc2cc(C(=O)NO)ccc2C1 ZINC000096933609 185132807 /nfs/dbraw/zinc/13/28/07/185132807.db2.gz PZXXBUHLQGFGAZ-UHFFFAOYSA-N 0 0 290.363 2.127 1 30 CEEFRN C/C(=N\NC(N)=S)[C@H](C)Oc1ccccc1Cl ZINC000103271188 185824359 /nfs/dbraw/zinc/82/43/59/185824359.db2.gz OZTVXLIJIKFIFZ-QZNXTOQNSA-N 0 0 271.773 2.316 1 30 CEEFRN C[C@@H]1CCC=C2C(=O)[C@H]3OC(C)(C)[C@H]([C@@H]3O)[C@]21C ZINC000070455011 290845099 /nfs/dbraw/zinc/84/50/99/290845099.db2.gz FHEZONATBQHEDB-XANOUDBCSA-N 0 0 250.338 2.086 1 30 biogenic,in-vitro CEEFRN C=CC[C@]1(O)c2cccc(O)c2C(=O)c2cccc(O)c21 ZINC000005852868 170147418 /nfs/dbraw/zinc/14/74/18/170147418.db2.gz SQDOVFPVYLNGRT-KRWDZBQOSA-N 0 0 282.295 2.454 1 30 CEEFRN COc1ccccc1NC(=S)N/N=C/c1ccccn1 ZINC000006424810 170199898 /nfs/dbraw/zinc/19/98/98/170199898.db2.gz DOVQMBJFJCZODZ-MHWRWJLKSA-N 0 0 286.360 2.411 1 30 CEEFRN C=CCOC(=O)C(=O)/C=C/c1coc2ccccc2c1=O ZINC000013634535 170571127 /nfs/dbraw/zinc/57/11/27/170571127.db2.gz RFRKVOKROVWXFV-BQYQJAHWSA-N 0 0 284.267 2.105 3 30 CEEFRN COc1ccc(S(=O)(=O)C[C@H](C)CS)cc1 ZINC000028089065 171547058 /nfs/dbraw/zinc/54/70/58/171547058.db2.gz QGVCPEQAAKTMNX-SECBINFHSA-N 0 0 260.380 2.035 1 30 CEEFRN NS(=O)(=O)c1ccc(/C=N/c2ccccc2)cc1 ZINC000029132178 171587822 /nfs/dbraw/zinc/58/78/22/171587822.db2.gz XUMZYVTUPBUWOY-XNTDXEJSSA-N 0 0 260.318 2.085 1 30 in-vivo CEEFRN Cc1nc(C#N)cn1-c1cc(C)c2[nH]c(=O)ccc2c1 ZINC000029322510 171593606 /nfs/dbraw/zinc/59/36/06/171593606.db2.gz XETRLUWSWZCCQP-UHFFFAOYSA-N 0 0 264.288 2.202 1 30 CEEFRN C=C[C@H](O)C#CC#C[C@@H](O)[C@@H]1O[C@H]1CCCCCCC ZINC000044418860 175173148 /nfs/dbraw/zinc/17/31/48/175173148.db2.gz UJQVRPFUQYYCTH-YVSFHVDLSA-N 0 0 276.376 2.029 1 30 biogenic,in-vitro CEEFRN