smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CC#CC#Cc1ccc(C(O)(CO)CO)s1 ZINC000085592376 290812666 /nfs/dbraw/zinc/81/26/66/290812666.db2.gz RWKZZQRATKMSAB-UHFFFAOYSA-N 0 0 260.314 0.299 1 30 biogenic,in-vitro CCEFRN CC(=O)[C@@]12O[C@]1(C)[C@H](O)c1cccc(O)c1[C@@H]2O ZINC000070454981 290812669 /nfs/dbraw/zinc/81/26/69/290812669.db2.gz OPBSIBQMSFWCON-XQHKEYJVSA-N 0 0 250.250 0.589 1 30 biogenic,in-vitro CCEFRN CCOC(=O)N1[N-]C(C(C)=[NH+]OC)=C(C)[S@]1=O ZINC000005845078 170146712 /nfs/dbraw/zinc/14/67/12/170146712.db2.gz OGKIMYMBKADXIC-YBGUZOLXSA-N 0 0 261.303 0.889 1 30 CCEFRN COc1ccc(C=NNC(N)N=O)c(Cl)c1O ZINC000006404070 170198694 /nfs/dbraw/zinc/19/86/94/170198694.db2.gz ADHWJSKASWMMBL-UUILKARUSA-N 0 0 258.665 0.682 1 30 CCEFRN CC1=CC(=O)[C@@]2(O[C@@H]2C(=O)CC(C)C)C(=O)N1C ZINC000026260334 171477165 /nfs/dbraw/zinc/47/71/65/171477165.db2.gz FCRRTSWCPQGWLD-YPMHNXCESA-N 0 0 251.282 0.684 1 30 CCEFRN Cc1c(C#N)c(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O ZINC000028704389 171570906 /nfs/dbraw/zinc/57/09/06/171570906.db2.gz CRFJIYMUTYGLML-OLZOCXBDSA-N 0 0 296.286 0.640 1 30 CCEFRN NC(=S)N/N=C1\C(=O)Nc2cccc(Br)c21 ZINC000045392860 175375783 /nfs/dbraw/zinc/37/57/83/175375783.db2.gz YQMWFLHTNGWKIS-UHFFFAOYSA-N 0 0 299.153 0.939 1 30 CCEFRN CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO ZINC000072104764 176315957 /nfs/dbraw/zinc/31/59/57/176315957.db2.gz UNLNLYQBKRFQHT-STQMWFEESA-N 0 0 291.351 0.347 1 30 CCEFRN C[C@@H]1C(=O)O[C@H]2C3=C(C(=O)C[C@]3(C)O)[C@](C)(O)CC[C@@H]21 ZINC000014810554 571723918 /nfs/dbraw/zinc/72/39/18/571723918.db2.gz ZSOYDVICJGNUTP-QBWBOPJOSA-N 0 0 280.320 0.729 1 30 endogenous,in-man CCEFRN C=CC[C@@]1(OC(C)=O)C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1 ZINC000005539036 170110364 /nfs/dbraw/zinc/11/03/64/170110364.db2.gz ZPMODXCLZDPQAT-OLUVUFQESA-N 0 0 298.291 0.510 1 30 CCEFRN CC1=C[C@H]2O[C@@H]3C(=O)C[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O ZINC000027645093 171526167 /nfs/dbraw/zinc/52/61/67/171526167.db2.gz FQFVMGWMYAYICZ-ARYYTZDLSA-N 0 0 280.320 0.192 1 30 CCEFRN N=C(NN=Cc1c(O)cc(O)cc1O)c1ccncc1 ZINC000028570333 171564647 /nfs/dbraw/zinc/56/46/47/171564647.db2.gz DVOFIBZSTMMVLL-FRKPEAEDSA-N 0 0 272.264 0.938 1 30 CCEFRN C[C@@H]1C[C@@H]2O[C@@H]2/C=C/[C@@]2(C[C@@H](O)C(=O)O2)CC(=O)O1 ZINC000029041846 171583869 /nfs/dbraw/zinc/58/38/69/171583869.db2.gz MPBXBRPXWNZKJE-WPTXVMTHSA-N 0 0 268.265 0.082 1 30 CCEFRN COc1cc([N+](=O)[O-])cc(C=NNC(N)N=O)c1OC ZINC000034393843 171838739 /nfs/dbraw/zinc/83/87/39/171838739.db2.gz HOCPRRJAYNMTRL-LFYBBSHMSA-N 0 0 283.244 0.449 1 30 CCEFRN CCOC(=O)c1ccccc1NC(=O)C/C(N)=N/O ZINC000095573270 185010664 /nfs/dbraw/zinc/01/06/64/185010664.db2.gz KDPNPYZRLDACML-UHFFFAOYSA-N 0 0 265.269 0.938 1 30 CCEFRN COC(=O)c1cccc(C#CCN2CCCC2=O)n1 ZINC000585145190 359254122 /nfs/dbraw/zinc/25/41/22/359254122.db2.gz GZMDDHLVMWZLAI-UHFFFAOYSA-N 0 0 258.277 0.842 2 30 CCEFRN Cc1ccc(S(=O)(=O)N=C(N)N(C)N=O)cc1 ZINC000006487279 170205308 /nfs/dbraw/zinc/20/53/08/170205308.db2.gz DZZBAEAONUJMBD-UHFFFAOYSA-N 0 0 256.287 0.612 1 30 CCEFRN CCOC(=O)c1cnc2n(c1=O)[C@@H](C)CC/C2=N\O ZINC000029254669 171592453 /nfs/dbraw/zinc/59/24/53/171592453.db2.gz VWYJPUYRCOGBKZ-VUNYNCOWSA-N 0 0 265.269 0.953 1 30 CCEFRN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@H]1C(=O)NO ZINC000072179623 176334663 /nfs/dbraw/zinc/33/46/63/176334663.db2.gz FNNHSFDDGNZWJJ-RWCYGVJQSA-N 0 0 292.291 0.607 1 30 CCEFRN CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O ZINC000044069214 520041202 /nfs/dbraw/zinc/04/12/02/520041202.db2.gz VWANJXMZSUDWPT-XGFWRYKXSA-N 0 0 292.372 0.163 1 30 CCEFRN N#Cc1cnc(C(N)=O)c(NCc2cccc([N+](=O)[O-])c2)n1 ZINC000095593665 185014482 /nfs/dbraw/zinc/01/44/82/185014482.db2.gz GOVWENXENMBCBZ-UHFFFAOYSA-N 0 0 298.262 0.967 1 30 CCEFRN Cc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O ZINC000084728543 178922040 /nfs/dbraw/zinc/92/20/40/178922040.db2.gz LKGIXZZBEOTOFW-UKTHLTGXSA-N 0 0 283.378 0.710 1 30 CCEFRN C=C1C[C@](CC)(CCn2ccc(=O)[nH]c2=O)OC1=O ZINC000005554740 170112858 /nfs/dbraw/zinc/11/28/58/170112858.db2.gz WMCXNHURSFCTBB-ZDUSSCGKSA-N 0 0 264.281 0.579 1 30 CCEFRN C=C[C@H](OC)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C ZINC000029040246 171583957 /nfs/dbraw/zinc/58/39/57/171583957.db2.gz QQWODYHYVZPHFD-GZEDSMBXSA-N 0 0 296.367 0.700 1 30 CCEFRN C#Cc1ccc(CNC(=O)[C@H](COC)NC(C)=O)cc1 ZINC000045254875 175336856 /nfs/dbraw/zinc/33/68/56/175336856.db2.gz PYKREILMYAMIEY-AWEZNQCLSA-N 0 0 274.320 0.435 1 30 CCEFRN CS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1 ZINC000072176154 176334027 /nfs/dbraw/zinc/33/40/27/176334027.db2.gz QGUDIXQEEASIKX-HWKANZROSA-N 0 0 282.321 0.480 1 30 CCEFRN O=C1O[C@H]2C3=C(C(=O)C=CC3=O)[C@@H](O)[C@@H]3CC=C[C@@H]1[C@H]23 ZINC000073280013 176465166 /nfs/dbraw/zinc/46/51/66/176465166.db2.gz FWJHNMSQMBRCJF-HPLPNLEOSA-N 0 0 272.256 0.099 1 30 CCEFRN C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@@H](C)[C@H](O)C[C@@H]12 ZINC000014810070 571723963 /nfs/dbraw/zinc/72/39/63/571723963.db2.gz OHBHGGYGWZIWCX-BKAIWMHISA-N 0 0 282.336 0.235 1 30 endogenous,in-man CCEFRN C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12 ZINC000005416253 574412512 /nfs/dbraw/zinc/41/25/12/574412512.db2.gz VJQAFLAZRVKAKM-VKKKGTNTSA-N 0 0 276.288 0.283 1 30 endogenous,in-man CCEFRN [NH3+][C@H](Cc1ccccc1)C(=O)NC(CS)C(=O)[O-] ZINC000100387725 574418053 /nfs/dbraw/zinc/41/80/53/574418053.db2.gz AUQJIHGUWGANAR-SECBINFHSA-N 0 0 268.338 0.888 1 30 endogenous,in-vitro CCEFRN CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3O)C1=N ZINC000005501276 170105142 /nfs/dbraw/zinc/10/51/42/170105142.db2.gz SAZHZLQIWXWAOA-ZETCQYMHSA-N 0 0 274.280 0.294 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)[C@H](O)C[C@H]12 ZINC000006004814 170167345 /nfs/dbraw/zinc/16/73/45/170167345.db2.gz LWONQONPHFIJAL-FHISBMPRSA-N 0 0 280.320 0.944 1 30 CCEFRN CC(C)C[C@H](C(=O)NO)C(=O)NCc1cccnc1 ZINC000035269421 172092186 /nfs/dbraw/zinc/09/21/86/172092186.db2.gz ZZORZONERKQEAX-NSHDSACASA-N 0 0 265.313 0.866 1 30 CCEFRN COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(N)C2=O ZINC000040402187 174253166 /nfs/dbraw/zinc/25/31/66/174253166.db2.gz SHRKJKQVBSQCEA-UHFFFAOYSA-N 0 0 260.249 0.707 1 30 CCEFRN O=C(CCN1CCN(C(=O)c2ccccc2)CC1)NO ZINC000071329228 176124053 /nfs/dbraw/zinc/12/40/53/176124053.db2.gz YODFRUSUMBOJSA-UHFFFAOYSA-N 0 0 277.324 0.340 1 30 CCEFRN OC[C@@H]1O[C@H](C#Cc2ccc(F)cc2F)C=C[C@@H]1O ZINC000072138311 176322663 /nfs/dbraw/zinc/32/26/63/176322663.db2.gz QMJCRIOVNPCFQH-XBFCOCLRSA-N 0 0 266.243 0.993 1 30 CCEFRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccco1 ZINC000033821698 303165734 /nfs/dbraw/zinc/16/57/34/303165734.db2.gz MEWWSIAZVDOAOG-YUSALJHKSA-N 0 0 270.248 0.468 2 30 CCEFRN CC(/C=N\NC(=S)N(C)C)=N\NC(=S)N(C)C ZINC000105966280 186095161 /nfs/dbraw/zinc/09/51/61/186095161.db2.gz BFPQXBXMEBQILW-NAKBGQTNSA-N 0 0 274.419 0.220 1 30 CCEFRN C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]1(O)[C@H](O)CC(=O)[C@@]21C ZINC000006481186 170204218 /nfs/dbraw/zinc/20/42/18/170204218.db2.gz YAPWFHYBVVSYKK-LVSGHKHSSA-N 0 0 280.320 0.585 1 30 CCEFRN C=CCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C ZINC000028757136 171572934 /nfs/dbraw/zinc/57/29/34/171572934.db2.gz PAECHPQBKBZYOT-UHFFFAOYSA-N 0 0 262.313 0.739 1 30 CCEFRN COC(=O)NCCc1[nH]nc2c1C(=O)C=C(Cl)C2=O ZINC000045337387 175360949 /nfs/dbraw/zinc/36/09/49/175360949.db2.gz GVJPUFUYXMLQOG-UHFFFAOYSA-N 0 0 283.671 0.810 1 30 CCEFRN C=C(C(=O)OCCO)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000072179752 176334771 /nfs/dbraw/zinc/33/47/71/176334771.db2.gz GVYHAOYPEHUHCX-LLVKDONJSA-N 0 0 267.237 0.720 1 30 CCEFRN CSCCC(NC(=O)[C@H]([NH3+])CS)C(=O)[O-] ZINC000100386316 574417497 /nfs/dbraw/zinc/41/74/97/574417497.db2.gz XJQYDXSNCFITEI-RXMQYKEDSA-N 0 0 252.361 0.398 1 30 endogenous,in-vitro CCEFRN C[C@H]1[C@H](O)CCC2=CC(=O)[C@]3([C@]4(CO)CO4)O[C@@H]3[C@@]21C ZINC000009292114 560211166 /nfs/dbraw/zinc/21/11/66/560211166.db2.gz DDKJQSAECJSUNP-YFBXYODDSA-N 0 0 280.320 0.192 1 30 biogenic,in-vitro CCEFRN CCOC(=O)[C@@H]1CCCCN1CC#CCN(C)C(C)=O ZINC000096880851 185119139 /nfs/dbraw/zinc/11/91/39/185119139.db2.gz CEIBSURWVNRQDL-AWEZNQCLSA-N 0 0 280.368 0.886 1 30 CCEFRN O=C1C=C(n2cc(CO)nn2)C(=O)c2ccccc21 ZINC000084615564 178904110 /nfs/dbraw/zinc/90/41/10/178904110.db2.gz CLUXPBMRWJKQQN-UHFFFAOYSA-N 0 0 255.233 0.691 1 30 CCEFRN COc1ccc(C=NN(C)C(N)=N[N+](=O)[O-])cc1OC ZINC000103171364 185812907 /nfs/dbraw/zinc/81/29/07/185812907.db2.gz RIUJYZDOXGPIIA-NTUHNPAUSA-N 0 0 281.272 0.476 1 30 CCEFRN C=C1C(=O)O[C@H]2[C@H]1[C@H](O)CC(C)=C1C(=O)C=C(CO)[C@@H]12 ZINC000000519270 169660662 /nfs/dbraw/zinc/66/06/62/169660662.db2.gz VJQAFLAZRVKAKM-QQUHWDOBSA-N 0 0 276.288 0.283 1 30 biogenic,in-man CCEFRN CCOC(=O)N1[N-]C(C(C)=[NH+]OC)=C(C)[S@@]1=O ZINC000005845069 170146472 /nfs/dbraw/zinc/14/64/72/170146472.db2.gz OGKIMYMBKADXIC-SKUZTAPASA-N 0 0 261.303 0.889 1 30 CCEFRN COC(N)=NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000013808095 170595979 /nfs/dbraw/zinc/59/59/79/170595979.db2.gz VLCJDPZWMHMPCX-UHFFFAOYSA-N 0 0 259.243 0.245 1 30 CCEFRN O=c1n(CCO)ccn1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000029058805 171584816 /nfs/dbraw/zinc/58/48/16/171584816.db2.gz OMWUHYOGFFWXDK-YRNVUSSQSA-N 0 0 266.213 0.026 1 30 CCEFRN CNC(=S)N/N=C1/c2cc(C)ccc2N(C)C1=O ZINC000040379238 174250285 /nfs/dbraw/zinc/25/02/85/174250285.db2.gz CAXHBLZQFNSPPP-UVTDQMKNSA-N 0 0 262.338 0.769 1 30 CCEFRN N#C[C@@]12[C@@H]3C=C[C@@H](CC3)[C@@]1(C#N)C(N)=NC21OCCO1 ZINC000055180389 303165471 /nfs/dbraw/zinc/16/54/71/303165471.db2.gz BVFFXNUDDUXEFP-JULQROHOSA-N 0 0 270.292 0.674 2 30 CCEFRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccco1 ZINC000033821699 303165485 /nfs/dbraw/zinc/16/54/85/303165485.db2.gz MEWWSIAZVDOAOG-MVWJERBFSA-N 0 0 270.248 0.468 2 30 CCEFRN C[C@H](O)CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2 ZINC000014594778 560222827 /nfs/dbraw/zinc/22/28/27/560222827.db2.gz RLGZZHKMYXHQLV-LCHGKGQCSA-N 0 0 254.282 0.053 1 30 biogenic,in-vitro CCEFRN C=C1C(=O)O[C@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12 ZINC000015110339 574413775 /nfs/dbraw/zinc/41/37/75/574413775.db2.gz VJQAFLAZRVKAKM-KQURDKLPSA-N 0 0 276.288 0.283 1 30 endogenous,in-man CCEFRN CCCCCO[C@@H]1CC(COC(C)=O)C(=O)[C@H](O)C1=O ZINC000095558461 185009175 /nfs/dbraw/zinc/00/91/75/185009175.db2.gz UDGPOZYFBDKARL-XBFCOCLRSA-N 0 0 286.324 0.356 1 30 CCEFRN C=C(CN1CCOCC1)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O ZINC000095588979 185012063 /nfs/dbraw/zinc/01/20/63/185012063.db2.gz IBIPCJABGUZQSO-BFHYXJOUSA-N 0 0 253.342 0.563 1 30 CCEFRN O=C(NC(=N[N+](=O)[O-])NC[C@@H]1CCOC1)c1ccccc1 ZINC000103291782 185827550 /nfs/dbraw/zinc/82/75/50/185827550.db2.gz MFICUGOQQPIEJJ-JTQLQIEISA-N 0 0 292.295 0.590 1 30 CCEFRN [O-]/N=C/c1cccc[n+]1CCC[n+]1ccccc1/C=N/[O-] ZINC000003023139 169849991 /nfs/dbraw/zinc/84/99/91/169849991.db2.gz ABVCQYJMBHPRCK-UHFFFAOYSA-P 0 0 286.335 0.968 1 30 CCEFRN C=CC[C@@]1(OC(C)=O)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1 ZINC000005539029 170110454 /nfs/dbraw/zinc/11/04/54/170110454.db2.gz ZPMODXCLZDPQAT-NURSFMCSSA-N 0 0 298.291 0.510 1 30 CCEFRN 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LWONQONPHFIJAL-RGUAUMADSA-N 0 0 280.320 0.944 1 30 CCEFRN O=C1C=CC2(OCCCO2)C(Br)=C1CO ZINC000008682264 170345061 /nfs/dbraw/zinc/34/50/61/170345061.db2.gz JODHHKOVEWGIBJ-UHFFFAOYSA-N 0 0 275.098 0.900 1 30 CCEFRN CNc1nc(=NN=Cc2ccc([N+](=O)[O-])o2)nc(N)[nH]1 ZINC000009279388 170369891 /nfs/dbraw/zinc/36/98/91/170369891.db2.gz BZCRJHJPWIIZIH-UUILKARUSA-N 0 0 278.232 0.443 1 30 CCEFRN CS(=O)(=O)N=C1NCCN1Cc1ccc(Cl)nc1 ZINC000038843759 174157188 /nfs/dbraw/zinc/15/71/88/174157188.db2.gz CPOMUFYCTRJSTD-UHFFFAOYSA-N 0 0 288.760 0.456 1 30 CCEFRN O=C1C(=Cc2c[nH]cn2)CNCC1=Cc1c[nH]cn1 ZINC000072176100 176334054 /nfs/dbraw/zinc/33/40/54/176334054.db2.gz UVRHQKGYWYRZQC-UVEKSMONSA-N 0 0 255.281 0.772 1 30 CCEFRN [NH3+][C@H](CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386371 574417519 /nfs/dbraw/zinc/41/75/19/574417519.db2.gz IDNNQBIKWBBAPZ-SECBINFHSA-N 0 0 284.337 0.593 1 30 endogenous,in-vitro CCEFRN CNC1=C([S@](C)=O)C(=O)c2ncccc2C1=O ZINC000102047052 185769043 /nfs/dbraw/zinc/76/90/43/185769043.db2.gz PVNLCNPCVVMSNH-QGZVFWFLSA-N 0 0 250.279 0.270 1 30 CCEFRN CN1C(=O)NC(=O)[C@](C)([C@]23CCCC[C@H]2O3)C1=O ZINC000256009345 190001720 /nfs/dbraw/zinc/00/17/20/190001720.db2.gz WOWLNDOPAUTOTH-MKCWBWRRSA-N 0 0 252.270 0.413 1 30 endogenous,world CCEFRN O=C1O[C@H]2C3=C(C(=O)C=CC3=O)[C@@H](O)[C@H]3CC=C[C@H]1[C@H]23 ZINC000195495166 130745063 /nfs/dbraw/zinc/74/50/63/130745063.db2.gz FWJHNMSQMBRCJF-KMJNLQRRSA-N 0 0 272.256 0.099 1 30 CCEFRN CC(C)NC(=O)N1N=C(OS(C)(=O)=O)C[C@@H]1C ZINC000027871882 171535129 /nfs/dbraw/zinc/53/51/29/171535129.db2.gz HOAOAEJQZZRRSI-ZETCQYMHSA-N 0 0 263.319 0.488 1 30 CCEFRN CCCCCCS(=O)(=O)ON1C(=O)CCC1=O ZINC000040690425 174377080 /nfs/dbraw/zinc/37/70/80/174377080.db2.gz LUPDFEBEDJKRKE-UHFFFAOYSA-N 0 0 263.315 0.977 1 30 CCEFRN N#Cc1cnc(C(N)=O)c(NCc2ccc(N)cc2)n1 ZINC000095593906 185014288 /nfs/dbraw/zinc/01/42/88/185014288.db2.gz VUZJFMLSGUJUAQ-UHFFFAOYSA-N 0 0 268.280 0.641 1 30 CCEFRN CO/C=C/c1c(=O)[nH]c2c(c1OC)C(=O)C=C(OC)C2=O ZINC000014588001 290813770 /nfs/dbraw/zinc/81/37/70/290813770.db2.gz TWQXMNNYQLKWEN-SNAWJCMRSA-N 0 0 291.259 0.910 1 30 biogenic,in-vitro CCEFRN COc1ccc(OC)c([N+](=O)[O-])c1C=NNC(N)N=O ZINC000040475022 174282130 /nfs/dbraw/zinc/28/21/30/174282130.db2.gz XDBVSQHUPVQGND-LFYBBSHMSA-N 0 0 283.244 0.449 1 30 CCEFRN NC(=S)N/N=C1\C(=O)Nc2cccc(Cl)c21 ZINC000045372048 175364104 /nfs/dbraw/zinc/36/41/04/175364104.db2.gz DCHHZPCIBTYFAC-UHFFFAOYSA-N 0 0 254.702 0.829 1 30 CCEFRN O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2/C(=N/O)CO[C@@H]21 ZINC000045371814 175364482 /nfs/dbraw/zinc/36/44/82/175364482.db2.gz SMQLSFALGDNIQK-CKNHRNGNSA-N 0 0 292.291 0.909 1 30 CCEFRN C[C@@H]1C(=O)[C@@H](O)C(=O)C2[C@H]3CC(C)(C)[C@H]3[C@H](O)C21 ZINC000095911478 560058119 /nfs/dbraw/zinc/05/81/19/560058119.db2.gz PIWPHUKZKLFPOJ-AHPXUNCLSA-N 0 0 252.310 0.260 1 30 biogenic,in-vitro CCEFRN CCCC[C@H](CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)NC ZINC000005887616 170150515 /nfs/dbraw/zinc/15/05/15/170150515.db2.gz KWWFWGUXEVFSLJ-MNOVXSKESA-N 0 0 299.371 0.425 1 30 CCEFRN OCC1(CO)COC(Nc2ccc(F)cc2F)=N1 ZINC000038285164 174138956 /nfs/dbraw/zinc/13/89/56/174138956.db2.gz VAMNOURTNIDEPQ-UHFFFAOYSA-N 0 0 258.224 0.296 1 30 CCEFRN NNOC(=O)Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1 ZINC000045373364 175365149 /nfs/dbraw/zinc/36/51/49/175365149.db2.gz ZTRBFWXFOOLPMU-UHFFFAOYSA-N 0 0 292.343 0.062 1 30 CCEFRN C=C(C(=O)OCCO)[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000072179169 176334598 /nfs/dbraw/zinc/33/45/98/176334598.db2.gz TXGOPVXWNGIGNS-LLVKDONJSA-N 0 0 267.237 0.720 1 30 CCEFRN CCN1C=C(C(=O)[O-])C(=O)C2=CC(F)=C(C[NH2+]C)[C@@H](F)[C@H]21 ZINC000058686022 521543966 /nfs/dbraw/zinc/54/39/66/521543966.db2.gz RRNPWGYBZLXQMX-NEPJUHHUSA-N 0 0 298.289 0.949 1 30 CCEFRN [NH3+][C@H](Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)[O-] ZINC000100388633 574418373 /nfs/dbraw/zinc/41/83/73/574418373.db2.gz LCYJXTFXBRHUPQ-SECBINFHSA-N 0 0 284.337 0.593 1 30 endogenous,in-vitro CCEFRN CCCC[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+] ZINC000013558597 581097055 /nfs/dbraw/zinc/09/70/55/581097055.db2.gz FOEDJODWGAJPQM-FIQHERPVSA-N 0 0 298.387 0.434 1 30 CCEFRN O=C(/C=C/c1ccc(O)cc1)N1CCC[C@H]1C(=O)NO ZINC000095591979 185013617 /nfs/dbraw/zinc/01/36/17/185013617.db2.gz SPGLLGNVUXMNMT-ZCRIDZFUSA-N 0 0 276.292 0.902 1 30 CCEFRN O=C1C(C=Cc2ccccc2)=C(CO)[C@H](O)[C@H]2O[C@@H]12 ZINC000006716807 170231925 /nfs/dbraw/zinc/23/19/25/170231925.db2.gz YHSBQUYRBQZTPV-MNZAGANASA-N 0 0 258.273 0.700 1 30 CCEFRN C#CCNC(=O)/C=C/C(=O)Nc1cccc(N)c1N ZINC000026666781 171495414 /nfs/dbraw/zinc/49/54/14/171495414.db2.gz OAMQKDWOLGFBFF-VOTSOKGWSA-N 0 0 258.281 0.095 1 30 CCEFRN N[C@H](C(=O)NO)C(=O)NCc1cccc(-c2ccccc2)c1 ZINC000035269827 172091650 /nfs/dbraw/zinc/09/16/50/172091650.db2.gz NVCRIBFMYFPNHG-AWEZNQCLSA-N 0 0 299.330 0.803 1 30 CCEFRN C#CCn1nnc2cc3c(cc2c1=O)O[C@H]1CCCN1C3=O ZINC000072122665 176319918 /nfs/dbraw/zinc/31/99/18/176319918.db2.gz JNMSEKZWFOSUGS-ZDUSSCGKSA-N 0 0 296.286 0.379 1 30 CCEFRN [NH3+][C@@H](CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100386367 574417505 /nfs/dbraw/zinc/41/75/05/574417505.db2.gz IDNNQBIKWBBAPZ-VIFPVBQESA-N 0 0 284.337 0.593 1 30 endogenous,in-vitro CCEFRN CCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000095592168 185013998 /nfs/dbraw/zinc/01/39/98/185013998.db2.gz PYAARBHPGPQQKU-HTOAHKCRSA-N 0 0 292.372 0.163 1 30 CCEFRN C=CCOC[C@H](O)Cn1ccc2c(c1=O)C(=O)OC2(C)C ZINC000084710109 178918683 /nfs/dbraw/zinc/91/86/83/178918683.db2.gz OGMWKGNUIJEALV-SNVBAGLBSA-N 0 0 293.319 0.817 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](O)[C@@H]12 ZINC000101084387 260028394 /nfs/dbraw/zinc/02/83/94/260028394.db2.gz VJQAFLAZRVKAKM-JXJLXUTGSA-N 0 0 276.288 0.283 1 30 endogenous,in-man CCEFRN C#CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO ZINC000003937755 169925564 /nfs/dbraw/zinc/92/55/64/169925564.db2.gz RCWPTQJLPZIIAH-BZJXQOFCSA-N 0 0 270.296 0.307 1 30 CCEFRN CC(C)[C@H]1OC(=C2C(=O)N[C@@H](CC(N)=O)C2=O)C=C[C@H]1C ZINC000013379199 560215791 /nfs/dbraw/zinc/21/57/91/560215791.db2.gz LKVLXIJSYMEIPY-UDBMKPGNSA-N 0 0 292.335 0.431 1 30 in-vitro CCEFRN C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@@H]2[C@@H](C)[C@@H](O)C[C@@H]12 ZINC000014810066 571723983 /nfs/dbraw/zinc/72/39/83/571723983.db2.gz OHBHGGYGWZIWCX-XMVBUAGRSA-N 0 0 282.336 0.235 1 30 endogenous,in-man CCEFRN COc1ccc(/C=N/N(C)C2=NCCN2)c(OC)c1OC ZINC000004738396 170008399 /nfs/dbraw/zinc/00/83/99/170008399.db2.gz JUPYZUXLTSVBAR-RQZCQDPDSA-N 0 0 292.339 0.937 3 30 CCEFRN N=C(NN=Cc1ccc2c(c1)OCO2)c1nonc1N ZINC000006097193 170176011 /nfs/dbraw/zinc/17/60/11/170176011.db2.gz YSAZIPKYNXBRRQ-CPSFFCFKSA-N 0 0 274.240 0.120 1 30 CCEFRN C[C@]1(O)CC2=C(C[C@H]1O)C(=O)c1c(O)ccc(O)c1C2=O ZINC000006442192 170201919 /nfs/dbraw/zinc/20/19/19/170201919.db2.gz JNMLWYKBJXLIDH-BMIGLBTASA-N 0 0 290.271 0.679 1 30 CCEFRN CCNC(=S)N/N=C1\C(=O)Nc2ccc(F)cc21 ZINC000007008379 170261770 /nfs/dbraw/zinc/26/17/70/170261770.db2.gz FCPPANLMRLHLDL-UHFFFAOYSA-N 0 0 266.301 0.966 1 30 CCEFRN NC(N)=NS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000013808039 170596306 /nfs/dbraw/zinc/59/63/06/170596306.db2.gz ADWGWNVRAORRPP-UHFFFAOYSA-N 0 0 278.677 0.210 1 30 CCEFRN CC(=O)Oc1nc2c(n1C)C(=O)C(C)=C(N1CC1)C2=O ZINC000028020101 171545024 /nfs/dbraw/zinc/54/50/24/171545024.db2.gz MVMFGIZVQGXDCI-UHFFFAOYSA-N 0 0 275.264 0.314 1 30 CCEFRN O=C1NOC(=O)[C@@H]1CC[S@](=O)c1ccccc1 ZINC000040514449 174306532 /nfs/dbraw/zinc/30/65/32/174306532.db2.gz FJJSTIBTIWNZJS-VVVCHXIZSA-N 0 0 253.279 0.389 1 30 CCEFRN NC(=S)N/N=C1\C(=O)Nc2cc(Br)ccc21 ZINC000045337065 175360770 /nfs/dbraw/zinc/36/07/70/175360770.db2.gz YDSJKOXSHZUNPN-UHFFFAOYSA-N 0 0 299.153 0.939 1 30 CCEFRN C=CCO[C@H]1C[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO ZINC000005498656 170104663 /nfs/dbraw/zinc/10/46/63/170104663.db2.gz HKIFUCPMCJEOTG-IVZWLZJFSA-N 0 0 291.311 0.260 1 30 CCEFRN COc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C(C)C)cc1 ZINC000013520795 170557574 /nfs/dbraw/zinc/55/75/74/170557574.db2.gz ZUJXLCINYDKZGV-LLVKDONJSA-N 0 0 287.337 0.999 1 30 CCEFRN CCc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O ZINC000013763045 170589849 /nfs/dbraw/zinc/58/98/49/170589849.db2.gz FMUHJCPMYAXMRX-UHFFFAOYSA-N 0 0 283.353 0.375 1 30 CCEFRN O=C1C[C@@H](O)[C@@H](C2=CC(=O)c3ccccc3C2=O)O1 ZINC000034555102 171844297 /nfs/dbraw/zinc/84/42/97/171844297.db2.gz LVEBUCVBJRBSIE-BXUZGUMPSA-N 0 0 258.229 0.668 1 30 CCEFRN CNC(=O)c1c(C)nc(=O)[nH]c1C(=O)CCc1ccccc1 ZINC000045286137 175353642 /nfs/dbraw/zinc/35/36/42/175353642.db2.gz NWYHOXNUJUWORT-MYSGNRETSA-N 0 0 299.330 0.970 1 30 CCEFRN CN1CC(=O)N(CC(=O)NO)C(=O)C12CCCCCCC2 ZINC000072108988 176317242 /nfs/dbraw/zinc/31/72/42/176317242.db2.gz NRTOCSZNLCCRQZ-UHFFFAOYSA-N 0 0 297.355 0.276 1 30 CCEFRN CCCCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000073141119 176455160 /nfs/dbraw/zinc/45/51/60/176455160.db2.gz ZKYWBYCYEKIDJO-UHFFFAOYSA-N 0 0 298.368 0.777 1 30 CCEFRN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027770 571768989 /nfs/dbraw/zinc/76/89/89/571768989.db2.gz KNPVDQMEHSCAGX-ZJUUUORDSA-N 0 0 268.338 0.056 1 30 endogenous,in-man CCEFRN [NH3+][C@H](CS)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100386322 574417511 /nfs/dbraw/zinc/41/75/11/574417511.db2.gz XVAPUMOZJHJAJN-SECBINFHSA-N 0 0 268.338 0.888 1 30 endogenous,in-vitro CCEFRN CC(C)=NO[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1 ZINC000007998130 170313196 /nfs/dbraw/zinc/31/31/96/170313196.db2.gz PATRFTSODBAIGN-GDPRMGEGSA-N 0 0 254.290 0.684 1 30 CCEFRN CO/N=C\C[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000007998347 170313249 /nfs/dbraw/zinc/31/32/49/170313249.db2.gz QQZBAFZWBQHDDR-YJPWGRHVSA-N 0 0 285.296 0.827 1 30 CCEFRN N[C@@H](C(=O)NO)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000035272870 172093211 /nfs/dbraw/zinc/09/32/11/172093211.db2.gz DYXNPPFTNJWJBZ-MRVPVSSYSA-N 0 0 291.229 0.154 1 30 CCEFRN CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)C[C@H](O)[C@H](C)N12 ZINC000040859981 174425147 /nfs/dbraw/zinc/42/51/47/174425147.db2.gz JBLCSMUXTAEOFJ-BHDSKKPTSA-N 0 0 264.325 0.707 1 30 in-vitro CCEFRN CCCCCCCOC(=O)O[C@H]1OC(=O)[C@H](O)[C@@H]1O ZINC000043598061 175077145 /nfs/dbraw/zinc/07/71/45/175077145.db2.gz XKNKWMXGESICFB-WCABBAIRSA-N 0 0 276.285 0.715 1 30 CCEFRN N#Cc1ccc2c(c1)C[C@@H](Cn1cc(CO)nn1)O2 ZINC000045315215 175358505 /nfs/dbraw/zinc/35/85/05/175358505.db2.gz RKVISCZWYATRQA-LBPRGKRZSA-N 0 0 256.265 0.646 1 30 CCEFRN C[C@H]1O[C@@]2(O)CCCC[C@H]2[C@](C#N)(C(N)=O)C1(C#N)C#N ZINC000004770788 300644484 /nfs/dbraw/zinc/64/44/84/300644484.db2.gz MNGGQDUHBPABEF-QOBDMFJFSA-N 0 0 288.307 0.313 2 30 CCEFRN CCCn1c(=O)c(C#N)nn(-c2cccc(C)c2)c1=O ZINC000049125086 521616218 /nfs/dbraw/zinc/61/62/18/521616218.db2.gz UEIIYYDRMJZPLI-UHFFFAOYSA-N 0 0 270.292 0.984 1 30 CCEFRN C=C1C(=O)O[C@@]23[C@@H](C)[C@@H](O)C[C@H]2[C@]2(C)C[C@@H]2[C@@H]1[C@@H]3O ZINC000169643143 560044518 /nfs/dbraw/zinc/04/45/18/560044518.db2.gz LEHKEUSUFKGPBC-KGVLCRFLSA-N 0 0 264.321 0.872 1 30 biogenic CCEFRN NC(=S)N/N=C/c1c(-c2ccccc2)no[n+]1[O-] ZINC000103281247 185824751 /nfs/dbraw/zinc/82/47/51/185824751.db2.gz IKXSXTIREUUQDF-WUXMJOGZSA-N 0 0 263.282 0.142 1 30 CCEFRN 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C=CC[C@H](O)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C ZINC000029040234 171583933 /nfs/dbraw/zinc/58/39/33/171583933.db2.gz ZOAKLQMVBDHVRI-SZUUGEOJSA-N 0 0 296.367 0.436 1 30 CCEFRN CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3)C1=O ZINC000034022011 171829405 /nfs/dbraw/zinc/82/94/05/171829405.db2.gz MHVGQOCIPMNUQZ-UHFFFAOYSA-N 0 0 259.265 0.618 1 30 CCEFRN C=C(C(=O)OCCO)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000072179751 176334450 /nfs/dbraw/zinc/33/44/50/176334450.db2.gz GVYHAOYPEHUHCX-NSHDSACASA-N 0 0 267.237 0.720 1 30 CCEFRN C[C@]12C(C#N)(C#N)[C@@]1(C#N)C(=O)N[C@]2(N)c1ccccc1 ZINC000036556794 300856836 /nfs/dbraw/zinc/85/68/36/300856836.db2.gz FWNQIUNNVNZYJN-AEGPPILISA-N 0 0 277.287 0.491 2 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3C(=C)C[C@H](O)[C@@H]12 ZINC000095912039 560057636 /nfs/dbraw/zinc/05/76/36/560057636.db2.gz KKNGSFZDKNQHGQ-QQOHENMQSA-N 0 0 262.305 0.958 1 30 biogenic,in-vitro CCEFRN CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@@H]3O[C@@H]3[C@H](C)N12 ZINC000013378596 560215752 /nfs/dbraw/zinc/21/57/52/560215752.db2.gz UARXZADXFDTXOF-OKVQYTGBSA-N 0 0 262.309 0.723 1 30 in-vitro CCEFRN CC1C(=O)C(=O)[C@]23C[C@H]1O[C@]2(C)O[C@H]1C(=O)OC[C@@H](C)[C@@H]13 ZINC000100783505 571839887 /nfs/dbraw/zinc/83/98/87/571839887.db2.gz UGWYLYUJRHPKJY-VMJCCARRSA-N 0 0 294.303 0.186 1 30 endogenous,in-man CCEFRN C=CC[C@H](CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000004134490 581097104 /nfs/dbraw/zinc/09/71/04/581097104.db2.gz HQIVDWCSVLHHIC-IGQOVBAYSA-N 0 0 296.367 0.973 1 30 CCEFRN CO/N=C(/C#N)C(=O)NCC1=NO[C@H](C(C)(C)C)C1 ZINC000095562091 185008963 /nfs/dbraw/zinc/00/89/63/185008963.db2.gz LRQSVMNOFZJLCY-XBTXGSBDSA-N 0 0 266.301 0.820 1 30 CCEFRN N#CCC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000028758281 348108630 /nfs/dbraw/zinc/10/86/30/348108630.db2.gz YZBVXRVRMMBTGS-PWSUYJOCSA-N 0 0 279.252 0.019 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](O)[C@@H]12 ZINC000005157441 170071657 /nfs/dbraw/zinc/07/16/57/170071657.db2.gz VPRPYNVJJXOFKZ-BSCCGWMCSA-N 0 0 262.305 0.958 1 30 CCEFRN C[C@H](CO)[C@H]1C[C@H](O)[C@@]2(C)CC(=O)C=C(CO)[C@@H]2C1 ZINC000005838914 170145314 /nfs/dbraw/zinc/14/53/14/170145314.db2.gz OCRFGDDPLHXHFA-DKBJSJLHSA-N 0 0 268.353 0.900 1 30 CCEFRN CC(C)(C)N1C(=O)[C@@H]2CC[C@@H]3C(=O)C=C[C@@H](O)[C@H]3[C@@H]2C1=O ZINC000007998786 170313076 /nfs/dbraw/zinc/31/30/76/170313076.db2.gz RRBNYBCNYSRRIR-AOBWVBKOSA-N 0 0 291.347 0.912 1 30 CCEFRN N[C@@H](C(=O)NO)C(=O)NCc1cccc(-c2ccccc2)c1 ZINC000035269832 172092113 /nfs/dbraw/zinc/09/21/13/172092113.db2.gz NVCRIBFMYFPNHG-CQSZACIVSA-N 0 0 299.330 0.803 1 30 CCEFRN CNC(=O)c1c(C)nc(=O)[nH]c1C(=O)CCc1ccccc1 ZINC000045286135 175353468 /nfs/dbraw/zinc/35/34/68/175353468.db2.gz NWYHOXNUJUWORT-VFNNOXKTSA-N 0 0 299.330 0.970 1 30 CCEFRN N#Cc1ccc([C@@H]2SC[C@@H](C(=O)[O-])N2C(=O)C[NH3+])cc1 ZINC000071329480 176123830 /nfs/dbraw/zinc/12/38/30/176123830.db2.gz VPJUITGJQLAISK-JQWIXIFHSA-N 0 0 291.332 0.544 1 30 CCEFRN CC1CC[C@@]2(C(=O)C1=O)[C@@H]1[C@@H](O[C@@]2(C)O)C(=O)OC[C@@H]1C ZINC000014950006 571728549 /nfs/dbraw/zinc/72/85/49/571728549.db2.gz OGOHSCJKRSLFLO-ACKCYVIXSA-N 0 0 296.319 0.169 1 30 endogenous,in-man CCEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c(SCCO)n1)C(=O)[O-] ZINC000015202953 717111236 /nfs/dbraw/zinc/11/12/36/717111236.db2.gz HXAHFTCGXFDSTP-VIFPVBQESA-O 0 0 274.366 0.196 1 30 CCEFRN C=C1C[C@@](C)(Cn2c(N)nc3[nH]cnc3c2=O)OC1=O ZINC000100948642 185730194 /nfs/dbraw/zinc/73/01/94/185730194.db2.gz XQJLJJUAMLZEHA-LBPRGKRZSA-N 0 0 275.268 0.328 1 30 CCEFRN C=C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)S1 ZINC000035080408 171965433 /nfs/dbraw/zinc/96/54/33/171965433.db2.gz MSHXOHNBOCSVSJ-SKDRFNHKSA-N 0 0 266.322 0.564 1 30 CCEFRN O=C([O-])[C@H](CS)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000045300318 175354834 /nfs/dbraw/zinc/35/48/34/175354834.db2.gz BBDYNSFJGUCULU-QWRGUYRKSA-N 0 0 280.349 0.200 1 30 CCEFRN CC(=O)OCCNC(=O)C(=O)/C=C/c1ccccc1 ZINC000072172089 176332828 /nfs/dbraw/zinc/33/28/28/176332828.db2.gz JBHMKMBFTPBGSG-BQYQJAHWSA-N 0 0 261.277 0.948 1 30 CCEFRN Cc1c(O)c(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O ZINC000096904003 185128094 /nfs/dbraw/zinc/12/80/94/185128094.db2.gz FSDSRBBDBJWCPP-MNOVXSKESA-N 0 0 287.275 0.474 1 30 CCEFRN Cn1cccc1C(=O)NCc1ncc(C(=O)NO)s1 ZINC000096933273 185132474 /nfs/dbraw/zinc/13/24/74/185132474.db2.gz KYAAPEKSLXSDRR-UHFFFAOYSA-N 0 0 280.309 0.531 1 30 CCEFRN CC(C)(O)[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1O ZINC000000027448 169508038 /nfs/dbraw/zinc/50/80/38/169508038.db2.gz AAULQOBOWPLXLU-JSGCOSHPSA-N 0 0 274.272 0.850 1 30 CCEFRN Cn1c2c(c(CO)c1C1CC1)C(=O)C(N1CC1)=CC2=O ZINC000013557506 170562183 /nfs/dbraw/zinc/56/21/83/170562183.db2.gz MIKZOGVQTDAKLU-UHFFFAOYSA-N 0 0 272.304 0.973 1 30 CCEFRN CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C ZINC000027893377 171537121 /nfs/dbraw/zinc/53/71/21/171537121.db2.gz PXCOPZVGOJGIMK-UHFFFAOYSA-N 0 0 277.346 0.878 1 30 CCEFRN O=C1CCC(c2ccc(NC3=NCCO3)cc2)=NN1 ZINC000029571751 171604466 /nfs/dbraw/zinc/60/44/66/171604466.db2.gz UDNBSWOWXAEOKT-UHFFFAOYSA-N 0 0 258.281 0.908 1 30 CCEFRN Cc1cc(CN2CCNC2=N[N+](=O)[O-])cnc1Cl ZINC000035837934 172423185 /nfs/dbraw/zinc/42/31/85/172423185.db2.gz ZQWXQVGEFHMWBM-UHFFFAOYSA-N 0 0 269.692 0.996 1 30 CCEFRN C=C1C(=O)O[C@H]([C@@H]2C(=O)C=C[C@]2(C)O)[C@H]1CCC(C)=O ZINC000038438938 174141346 /nfs/dbraw/zinc/14/13/46/174141346.db2.gz RTOGTHJTQOMSQZ-NHULGOKLSA-N 0 0 278.304 0.960 1 30 biogenic CCEFRN C=C(C)[C@H]1[C@H]2C[C@]3(C)[C@]4(CO4)[C@H]4O[C@H]4[C@]3(O)[C@@H]1C(=O)O2 ZINC000005195189 560201282 /nfs/dbraw/zinc/20/12/82/560201282.db2.gz BWWDLKVKPVKBGJ-LHSZFNMKSA-N 0 0 278.304 0.411 1 30 in-vitro CCEFRN CSCC[C@H]([NH3+])C(=O)NC(CS)C(=O)[O-] ZINC000100387573 574418018 /nfs/dbraw/zinc/41/80/18/574418018.db2.gz ZKTUEYCDEIFUSI-YFKPBYRVSA-N 0 0 252.361 0.398 1 30 endogenous,in-vitro CCEFRN CCCC[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000167734498 581097078 /nfs/dbraw/zinc/09/70/78/581097078.db2.gz FOEDJODWGAJPQM-KXNHARMFSA-N 0 0 298.387 0.434 1 30 CCEFRN C=C1[C@H]2CC[C@](C)(O)[C@H](O)[C@H]2O[C@@]12OC(C)(C)CC2=O ZINC000095586033 185012805 /nfs/dbraw/zinc/01/28/05/185012805.db2.gz CGGUBAHKCIBSDD-MYDLQGKQSA-N 0 0 282.336 0.928 1 30 CCEFRN C=CCC1=C[C@]2(O)C[C@@H](O)C(C)(C)[C@H](C1=O)C2=O ZINC000096903547 185127775 /nfs/dbraw/zinc/12/77/75/185127775.db2.gz LIYISVHVFBWRLD-RULNRJAQSA-N 0 0 250.294 0.779 1 30 CCEFRN CC1(C)OC[C@@H]([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C=O)O1 ZINC000031872348 171652367 /nfs/dbraw/zinc/65/23/67/171652367.db2.gz VSAVRERYWZDSQR-UTINFBMNSA-N 0 0 260.286 0.218 1 30 CCEFRN C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)S1 ZINC000035080411 171965224 /nfs/dbraw/zinc/96/52/24/171965224.db2.gz CTTKETPAGRVQFM-SKDRFNHKSA-N 0 0 264.306 0.011 1 30 CCEFRN CC(C)C[C@H](C(=O)NO)C(=O)NCCc1ccccn1 ZINC000035275025 172095240 /nfs/dbraw/zinc/09/52/40/172095240.db2.gz VGPZWKYEQXIVLX-LBPRGKRZSA-N 0 0 279.340 0.908 1 30 CCEFRN O=C1NOC(=O)[C@H]1CC[S@@](=O)c1ccccc1 ZINC000040514450 174306385 /nfs/dbraw/zinc/30/63/85/174306385.db2.gz FJJSTIBTIWNZJS-XYZCENFISA-N 0 0 253.279 0.389 1 30 CCEFRN C=C1C(=O)O[C@H]([C@H]2C(=O)C=C[C@@]2(C)O)[C@H]1CCC(C)=O ZINC000034187461 560087516 /nfs/dbraw/zinc/08/75/16/560087516.db2.gz RTOGTHJTQOMSQZ-QMPIGLIWSA-N 0 0 278.304 0.960 1 30 biogenic,in-vitro CCEFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027024 571765793 /nfs/dbraw/zinc/76/57/93/571765793.db2.gz KNPVDQMEHSCAGX-VHSXEESVSA-N 0 0 268.338 0.056 1 30 endogenous,in-man CCEFRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)[O-] ZINC000100388637 574418359 /nfs/dbraw/zinc/41/83/59/574418359.db2.gz LCYJXTFXBRHUPQ-VIFPVBQESA-N 0 0 284.337 0.593 1 30 endogenous,in-vitro CCEFRN CO/N=C(/C#N)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1 ZINC000095562092 185009513 /nfs/dbraw/zinc/00/95/13/185009513.db2.gz LRQSVMNOFZJLCY-MQHRVFIMSA-N 0 0 266.301 0.820 1 30 CCEFRN N#C[C@@]12CC(=O)N1Cc1cnnn1-c1ccccc12 ZINC000095605735 185015626 /nfs/dbraw/zinc/01/56/26/185015626.db2.gz MIMZTLGNQZSLHX-CYBMUJFWSA-N 0 0 251.249 0.732 3 30 CCEFRN CC1=C[C@H](O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)[C@]23CO3)CC1 ZINC000085597548 179100070 /nfs/dbraw/zinc/10/00/70/179100070.db2.gz WGOGDSNCSQGSSF-ARSDKDGVSA-N 0 0 268.353 0.995 1 30 CCEFRN C=C1C[C@@](C)(Cn2cnc3c2ncnc3N)OC1=O ZINC000005159369 170072396 /nfs/dbraw/zinc/07/23/96/170072396.db2.gz FCZOVUJWOBSMSS-LBPRGKRZSA-N 0 0 259.269 0.670 1 30 CCEFRN Cc1c(N)c(C#N)c2n(C)c3ncccc3n2c1=O ZINC000005552083 170112591 /nfs/dbraw/zinc/11/25/91/170112591.db2.gz BLJVOKDPRPCTRV-UHFFFAOYSA-N 0 0 253.265 0.949 1 30 CCEFRN COC(=O)CCCC1=CC2=CC(=O)[C@](C)(O)C(=O)C2=CO1 ZINC000008860610 170357600 /nfs/dbraw/zinc/35/76/00/170357600.db2.gz QGXIKPICNIFOBH-HNNXBMFYSA-N 0 0 292.287 0.957 3 30 CCEFRN C=C1C[C@@](CC)(CCn2cc(F)c(=O)[nH]c2=O)OC1=O ZINC000027649990 171526920 /nfs/dbraw/zinc/52/69/20/171526920.db2.gz HTBGJLSKXOUNGK-CYBMUJFWSA-N 0 0 282.271 0.718 1 30 CCEFRN N=C(NN=Cc1cc(O)c(O)cc1O)c1ccncc1 ZINC000028570329 171564880 /nfs/dbraw/zinc/56/48/80/171564880.db2.gz DGTKMGOESIIREB-FRKPEAEDSA-N 0 0 272.264 0.938 1 30 CCEFRN CN(CCCCc1ccccc1)C(=O)[C@H](N)C(=O)NO ZINC000035273456 172093733 /nfs/dbraw/zinc/09/37/33/172093733.db2.gz WCILWICIFBRTKE-GFCCVEGCSA-N 0 0 279.340 0.300 1 30 CCEFRN COc1ccc(-c2nc(NN)n(C)c(=O)c2C#N)cc1 ZINC000072180637 176334593 /nfs/dbraw/zinc/33/45/93/176334593.db2.gz WYJOULXPURQQFE-UHFFFAOYSA-N 0 0 271.280 0.613 1 30 CCEFRN CN(C)c1ccc(-c2nc(NN)n(C)c(=O)c2C#N)cc1 ZINC000072180525 176334826 /nfs/dbraw/zinc/33/48/26/176334826.db2.gz GNKQLRNEYKWNQU-UHFFFAOYSA-N 0 0 284.323 0.671 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)[C@@H](O)C[C@H]12 ZINC000003589069 560189058 /nfs/dbraw/zinc/18/90/58/560189058.db2.gz LWONQONPHFIJAL-ZIOFTPENSA-N 0 0 280.320 0.944 1 30 biogenic,in-vitro CCEFRN [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000038601064 571754078 /nfs/dbraw/zinc/75/40/78/571754078.db2.gz KNPVDQMEHSCAGX-UWVGGRQHSA-N 0 0 268.338 0.056 1 30 endogenous,in-man CCEFRN CC1CC[C@@]2(C(=O)C1=O)[C@@H]1[C@H](O[C@@]2(C)O)C(=O)OC[C@H]1C ZINC000100783466 571839848 /nfs/dbraw/zinc/83/98/48/571839848.db2.gz OGOHSCJKRSLFLO-NSQGBPQGSA-N 0 0 296.319 0.169 1 30 endogenous,in-man CCEFRN O=C(CCc1ccc(O)c(O)c1)N1CCC[C@H]1C(=O)NO ZINC000095592093 185014770 /nfs/dbraw/zinc/01/47/70/185014770.db2.gz QZAWJSXZXHARRK-JTQLQIEISA-N 0 0 294.307 0.527 1 30 CCEFRN CCOC(=O)[C@H]1CCCCN1CC#CCN(C)C(C)=O ZINC000096880852 185119079 /nfs/dbraw/zinc/11/90/79/185119079.db2.gz CEIBSURWVNRQDL-CQSZACIVSA-N 0 0 280.368 0.886 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\CO)C[C@@H](O)[C@@H]12 ZINC000523041795 290812193 /nfs/dbraw/zinc/81/21/93/290812193.db2.gz HHQXBESKXBXHGC-GQWFETDLSA-N 0 0 280.320 0.705 1 30 biogenic CCEFRN Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N ZINC000169310701 188656635 /nfs/dbraw/zinc/65/66/35/188656635.db2.gz UPQFPOMWLDEBGI-VIFPVBQESA-N 0 0 262.269 0.227 1 30 CCEFRN CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(N)=O)[C@@H]1O ZINC000026580145 171494186 /nfs/dbraw/zinc/49/41/86/171494186.db2.gz AJIPBIHQKZVEKP-MNOVXSKESA-N 0 0 261.281 0.800 1 30 CCEFRN COc1cc2c(cc1Cl)[n+]([O-])cc(C#N)[n+]2[O-] ZINC000027522001 171518714 /nfs/dbraw/zinc/51/87/14/171518714.db2.gz CWTYPMMGEGUQSM-UHFFFAOYSA-N 0 0 251.629 0.640 1 30 CCEFRN NC(N=O)NN=Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000040475062 174282399 /nfs/dbraw/zinc/28/23/99/174282399.db2.gz RRQAAXIKMFTWMU-ONNFQVAWSA-N 0 0 268.189 0.340 1 30 CCEFRN CCCn1c(=O)c(C#N)nn(-c2cccc(OC)c2)c1=O ZINC000049109941 521616276 /nfs/dbraw/zinc/61/62/76/521616276.db2.gz KLGKOHNIOTVZBV-UHFFFAOYSA-N 0 0 286.291 0.684 1 30 CCEFRN C[C@H]1C(=O)O[C@H]2C3=C(C(=O)C[C@]3(C)O)[C@](C)(O)CC[C@@H]12 ZINC000014810548 571723870 /nfs/dbraw/zinc/72/38/70/571723870.db2.gz ZSOYDVICJGNUTP-RWKQDYCQSA-N 0 0 280.320 0.729 1 30 endogenous,in-man CCEFRN COC/C=C/C1=CC2=CC(=O)[C@](C)(O)C(=O)C2=CO1 ZINC000008860612 170357943 /nfs/dbraw/zinc/35/79/43/170357943.db2.gz DEYKUCHKQYGBRC-XGACYXMMSA-N 0 0 262.261 0.816 3 30 CCEFRN Cn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O ZINC000049015307 527022752 /nfs/dbraw/zinc/02/27/52/527022752.db2.gz RKUAOVGJWSLSSG-UHFFFAOYSA-N 0 0 296.208 0.822 1 30 CCEFRN C=C[C@H](O)[C@H](NC(C)=O)[C@@H]1[NH2+][C@@H](C(=O)[O-])C[C@H]1/C=C\C ZINC000029040227 581097581 /nfs/dbraw/zinc/09/75/81/581097581.db2.gz BQSFIRDLHHPRBU-YBVZABDUSA-N 0 0 282.340 0.045 1 30 CCEFRN NC(=S)N/N=C(\CO)c1ccc([N+](=O)[O-])cc1 ZINC000096914174 185129507 /nfs/dbraw/zinc/12/95/07/185129507.db2.gz ROSQBCLWTZWMGU-DHZHZOJOSA-N 0 0 254.271 0.124 1 30 CCEFRN NC(=S)N/N=C\C(=N/NC(N)=S)c1ccccc1 ZINC000005733042 170135138 /nfs/dbraw/zinc/13/51/38/170135138.db2.gz FDJYNUIZZJYGDN-BJGDRQFASA-N 0 0 280.382 0.043 1 30 CCEFRN CCOC(=O)N1[N-]C(C(C)=[NH+]OC)=C(C)[S@@]1=O ZINC000005845062 170146630 /nfs/dbraw/zinc/14/66/30/170146630.db2.gz OGKIMYMBKADXIC-UIENYQPRSA-N 0 0 261.303 0.889 1 30 CCEFRN Cc1c(F)c(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O ZINC000028704386 171570595 /nfs/dbraw/zinc/57/05/95/171570595.db2.gz 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169504189 /nfs/dbraw/zinc/50/41/89/169504189.db2.gz GRULTUARMKEQPR-QMMMGPOBSA-N 0 0 277.276 0.717 1 30 CCEFRN CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3O ZINC000005501323 170105007 /nfs/dbraw/zinc/10/50/07/170105007.db2.gz CUWRQGLHMSVVKC-ZETCQYMHSA-N 0 0 259.265 0.289 1 30 CCEFRN O=C(NO)[C@H]1COC(c2cc3cc(F)ccc3[nH]2)=N1 ZINC000013474941 170554109 /nfs/dbraw/zinc/55/41/09/170554109.db2.gz ISFZHEKCGJEWJK-SNVBAGLBSA-N 0 0 263.228 0.958 1 30 CCEFRN Cc1c(CO)c2c(n1C)C(=O)C=C(N1C[C@@H]1C)C2=O ZINC000013557511 170562044 /nfs/dbraw/zinc/56/20/44/170562044.db2.gz IDIBTSRQRROXNO-RWNHWRGESA-N 0 0 260.293 0.793 1 30 CCEFRN CN=C(NC#N)N[C@H]1c2cnccc2OC(C)(C)[C@H]1O ZINC000025965083 171468226 /nfs/dbraw/zinc/46/82/26/171468226.db2.gz BJBXBNSEMMITOP-QWRGUYRKSA-N 0 0 275.312 0.301 1 30 CCEFRN N#Cc1cn([C@H]2CC[C@H](CO)O2)c2ncnc(N)c12 ZINC000027329373 171513451 /nfs/dbraw/zinc/51/34/51/171513451.db2.gz ZQWLOVYPSSKGMA-RKDXNWHRSA-N 0 0 259.269 0.555 1 30 CCEFRN CO/N=C(\C#N)C(=O)NC1=NO[C@H](C(C)(C)C)C1 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biogenic,in-vitro CCEFRN Cc1ccc2c(c1)C(=O)N(OS(C)(=O)=O)C2=O ZINC000038599553 174149486 /nfs/dbraw/zinc/14/94/86/174149486.db2.gz MWMSTDTULHMRDA-UHFFFAOYSA-N 0 0 255.251 0.482 1 30 CCEFRN C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=C[C@@H](O)[C@@H]1C ZINC000038877277 174159033 /nfs/dbraw/zinc/15/90/33/174159033.db2.gz LLKUBNIUIWQJBY-ARYYTZDLSA-N 0 0 264.321 0.547 1 30 CCEFRN C[NH+]=C(NCCSCc1[nH]cnc1C)[S@@](=O)[O-] ZINC000040504491 174301346 /nfs/dbraw/zinc/30/13/46/174301346.db2.gz HBPSYKUUBQFJEO-UHFFFAOYSA-N 0 0 276.387 0.748 1 30 CCEFRN C=C(C(=O)OCCO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000072181092 176334648 /nfs/dbraw/zinc/33/46/48/176334648.db2.gz ACUUYDSAQVNMOQ-LLVKDONJSA-N 0 0 267.237 0.720 1 30 CCEFRN CSCCC(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-] ZINC000100386313 574417493 /nfs/dbraw/zinc/41/74/93/574417493.db2.gz XJQYDXSNCFITEI-YFKPBYRVSA-N 0 0 252.361 0.398 1 30 endogenous,in-vitro CCEFRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](O)C[C@H](O)[C@@]21C ZINC000095919204 560054649 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CSCC[C@@H]([NH3+])C(=O)NC(CS)C(=O)[O-] ZINC000100387570 574418012 /nfs/dbraw/zinc/41/80/12/574418012.db2.gz ZKTUEYCDEIFUSI-RXMQYKEDSA-N 0 0 252.361 0.398 1 30 endogenous,in-vitro CCEFRN CC[C@@H]1C(NC(=O)/C(C#N)=N/OC)=NO[C@H]1CC ZINC000103180492 185814233 /nfs/dbraw/zinc/81/42/33/185814233.db2.gz MPUIYRAELKBJBF-CKBQGRQGSA-N 0 0 252.274 0.777 1 30 CCEFRN CS(=O)(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O ZINC000006019510 170169031 /nfs/dbraw/zinc/16/90/31/170169031.db2.gz VHZLSFAAVZFJAQ-JTQLQIEISA-N 0 0 283.305 0.495 1 30 CCEFRN COC(N)=NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000013808099 170596247 /nfs/dbraw/zinc/59/62/47/170596247.db2.gz DTMSZYPHARRYCG-UHFFFAOYSA-N 0 0 271.298 0.295 1 30 CCEFRN CS(=O)(=O)ON1C(=O)NC[C@H](Cc2ccccc2)C1=O ZINC000040651237 174364838 /nfs/dbraw/zinc/36/48/38/174364838.db2.gz NMAPPVMSTYZYOU-JTQLQIEISA-N 0 0 298.320 0.288 1 30 CCEFRN C#CCn1cnc2cc3c(cc2c1=O)O[C@@H]1CCCN1C3=O ZINC000072128588 176321293 /nfs/dbraw/zinc/32/12/93/176321293.db2.gz YXCZUYUIPRCHSY-CQSZACIVSA-N 0 0 295.298 0.984 1 30 CCEFRN CC(=O)N[C@H](COCCC=O)C(=O)NCc1ccccc1 ZINC000058583699 519698310 /nfs/dbraw/zinc/69/83/10/519698310.db2.gz QWVTWGIMPSYACU-CQSZACIVSA-N 0 0 292.335 0.413 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3O[C@@]3(C)[C@H](O)C[C@H]12 ZINC000095098986 560062815 /nfs/dbraw/zinc/06/28/15/560062815.db2.gz LWONQONPHFIJAL-VCVDJUOISA-N 0 0 280.320 0.944 1 30 biogenic,in-vitro CCEFRN C=C1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@H]2[C@H]1C[C@@H](O)[C@H]2C ZINC000014810068 571723845 /nfs/dbraw/zinc/72/38/45/571723845.db2.gz OHBHGGYGWZIWCX-BJWIONKBSA-N 0 0 282.336 0.235 1 30 endogenous,in-man CCEFRN CCOC(=O)N1N=N[C@H]2[C@@H]3O[C@@H](C[C@@]3(C#N)OC(C)=O)[C@H]21 ZINC000006403100 170198721 /nfs/dbraw/zinc/19/87/21/170198721.db2.gz TZADEKGEFMPFBJ-PPRSSJNSSA-N 0 0 294.267 0.559 1 30 CCEFRN COc1cc(O)c(C=NNC(N)N=O)c(OC)c1 ZINC000006403393 170198760 /nfs/dbraw/zinc/19/87/60/170198760.db2.gz ZZTPHSFWCXNDCN-LFYBBSHMSA-N 0 0 254.246 0.037 1 30 CCEFRN CC(C)N1CC(=O)C(c2nc3ccccc3c(=O)[nH]2)=C1N ZINC000008671381 170344594 /nfs/dbraw/zinc/34/45/94/170344594.db2.gz TWRRQSLDHCQYKX-UHFFFAOYSA-N 0 0 284.319 0.844 3 30 CCEFRN NC1=C(Br)[C@H]2NCCc3c[nH]c(c32)C1=O ZINC000040395169 174252874 /nfs/dbraw/zinc/25/28/74/174252874.db2.gz RJBLTWFNTVOUOI-QMMMGPOBSA-N 0 0 268.114 0.963 1 30 in-vivo CCEFRN C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](O)[C@@]3(C)[C@@](C)(O)[C@H]12 ZINC000085488322 560075711 /nfs/dbraw/zinc/07/57/11/560075711.db2.gz NFIRGWLTBKLXMU-ISEFEOBOSA-N 0 0 294.347 0.639 1 30 biogenic,in-vitro CCEFRN [NH3+][C@@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027073 571766497 /nfs/dbraw/zinc/76/64/97/571766497.db2.gz XZFYRXDAULDNFX-VHSXEESVSA-N 0 0 268.338 0.056 1 30 endogenous,in-man CCEFRN [NH3+][C@H](CS)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027545 571768252 /nfs/dbraw/zinc/76/82/52/571768252.db2.gz XZFYRXDAULDNFX-NXEZZACHSA-N 0 0 268.338 0.056 1 30 endogenous,in-man CCEFRN CC1=C2C(=O)C(=O)C(C)C[C@@H](O)CC(C)=C[C@@H]2OC1=O ZINC000100780318 574418873 /nfs/dbraw/zinc/41/88/73/574418873.db2.gz BPDUDXQLWXZOHB-DVDRXWFASA-N 0 0 278.304 0.671 1 30 endogenous,in-man CCEFRN NC(=S)N/N=C1\CC[S@](=O)c2ccc([N+](=O)[O-])cc21 ZINC000096908459 185128542 /nfs/dbraw/zinc/12/85/42/185128542.db2.gz UXSKWGCDLWWFEN-YRVHBARZSA-N 0 0 298.349 0.643 1 30 CCEFRN COC(=O)c1cnc(C#CCN2CCCC2=O)cn1 ZINC000585145189 359254147 /nfs/dbraw/zinc/25/41/47/359254147.db2.gz GXBNIIRQPZVSTA-UHFFFAOYSA-N 0 0 259.265 0.237 2 30 CCEFRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3O[C@]3(C)[C@H](O)C[C@@H]12 ZINC000006004810 170166953 /nfs/dbraw/zinc/16/69/53/170166953.db2.gz LWONQONPHFIJAL-LBNBEJEISA-N 0 0 280.320 0.944 1 30 CCEFRN O=C1C2=CCC[C@@]1(O)C#Cc1ccccc1C#C[C@H]2O ZINC000027845287 171533895 /nfs/dbraw/zinc/53/38/95/171533895.db2.gz RUQAJHOVVJUBGJ-NVXWUHKLSA-N 0 0 264.280 0.785 1 30 CCEFRN COc1ccc(CN2C[C@H](C(=O)NO)NC2=O)cc1 ZINC000028227682 171551955 /nfs/dbraw/zinc/55/19/55/171551955.db2.gz BCBPGVLRMIXMDN-SNVBAGLBSA-N 0 0 265.269 0.094 1 30 CCEFRN NN/C(=N/c1cccc(Cl)c1)c1nonc1N ZINC000045253638 175336732 /nfs/dbraw/zinc/33/67/32/175336732.db2.gz DRLJJRCCKOMJER-UHFFFAOYSA-N 0 0 252.665 0.847 1 30 CCEFRN C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)NO ZINC000072177954 176334090 /nfs/dbraw/zinc/33/40/90/176334090.db2.gz NGMGKSSTIGICDS-MZTFZBDOSA-N 0 0 266.253 0.121 1 30 CCEFRN C[C@@H]1C(=O)O[C@H]2C3=C(C(=O)C[C@]3(C)O)[C@](C)(O)CC[C@H]21 ZINC000014810550 571723931 /nfs/dbraw/zinc/72/39/31/571723931.db2.gz ZSOYDVICJGNUTP-MPXVYGELSA-N 0 0 280.320 0.729 1 30 endogenous,in-man CCEFRN C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C\C(=O)[C@H](C)O ZINC000101669108 185753338 /nfs/dbraw/zinc/75/33/38/185753338.db2.gz LJWPJGJLPBFTPH-OCZLGGCMSA-N 0 0 294.303 0.852 1 30 CCEFRN Cn1cc2c(n1)c(N=NCc1ccccc1)nn1nnnc21 ZINC000005892277 170151148 /nfs/dbraw/zinc/15/11/48/170151148.db2.gz IOPACRHQQKHBFY-VGOFMYFVSA-N 0 0 293.294 0.852 1 30 CCEFRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]1(O)[C@H](O)CC(=O)[C@@]21C ZINC000006481273 170204409 /nfs/dbraw/zinc/20/44/09/170204409.db2.gz YAPWFHYBVVSYKK-HCLDZDSPSA-N 0 0 280.320 0.585 1 30 CCEFRN Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC[C@@H]2C ZINC000013555801 170561839 /nfs/dbraw/zinc/56/18/39/170561839.db2.gz UUGQCUUMEFOYSY-ZETCQYMHSA-N 0 0 295.364 0.690 1 30 CCEFRN N#C[C@@H]1CN1C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000027559293 171521580 /nfs/dbraw/zinc/52/15/80/171521580.db2.gz ZHMWJPPCQUMIMP-ZSYIFEHUSA-N 0 0 266.282 0.074 1 30 CCEFRN CN(CCCNC(=O)CC(=O)NO)c1ccccc1 ZINC000035275949 172096616 /nfs/dbraw/zinc/09/66/16/172096616.db2.gz AGSAFWFTXMHWPJ-UHFFFAOYSA-N 0 0 265.313 0.525 1 30 CCEFRN CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1 ZINC000038295920 174138836 /nfs/dbraw/zinc/13/88/36/174138836.db2.gz JSQALCOPVQFHFG-SDNWHVSQSA-N 0 0 298.734 0.877 1 30 CCEFRN OC[C@@H]1O[C@@H](C#Cc2ccc(F)cc2F)C=C[C@@H]1O ZINC000072138312 176322895 /nfs/dbraw/zinc/32/28/95/176322895.db2.gz QMJCRIOVNPCFQH-UBHSHLNASA-N 0 0 266.243 0.993 1 30 CCEFRN [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027779 571768954 /nfs/dbraw/zinc/76/89/54/571768954.db2.gz KNPVDQMEHSCAGX-NXEZZACHSA-N 0 0 268.338 0.056 1 30 endogenous,in-man CCEFRN