smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)/C=C/c1ccc(N2CCC(O)(C(N)=O)CC2)c([N+](=O)[O-])c1 253415413 ORYUHCDLHYJLQF-HWKANZROSA-N 349.343 0.598 10 50 ECCA CCOc1ccc(N2C(=O)NC(=O)/C(=C/NCCCO)C2=O)cc1 6000142 NXHIZEGIRAQUTP-RAXLEYEMSA-N 333.344 0.524 10 50 ECCA Cc1cc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)ccc1N1CCCC1 65502362 HDSWRVDEIUBUBO-QGZVFWFLSA-N 342.443 0.738 10 50 ECCA COc1ccc(N2CCN([C@H]3CCCN(CC(N)=O)C3)CC2)cc1 72156901 YCIBVZMAZMXFHC-INIZCTEOSA-N 332.448 0.767 10 50 ECCA CN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(C)C1=S 331927 VMCFEMPCUSAJLD-UHFFFAOYSA-N 335.385 0.715 10 50 ECCA COc1ccc(O)c([C@H](C)NC(=O)c2nc(N)nc(N(C)C)n2)c1 846634419 UTVUGGAVDFHATI-QMMMGPOBSA-N 332.364 0.725 10 50 ECCA COc1ccc(O)c([C@@H](C)NC(=O)c2nc(N)nc(N(C)C)n2)c1 846634418 UTVUGGAVDFHATI-MRVPVSSYSA-N 332.364 0.725 10 50 ECCA CN(C)/C=C1\SC(=S)N(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)C1=O 109496345 NNSTYYQFKPMQNE-UDVHYJAVSA-N 349.437 0.972 10 50 ECCA Cc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)on1 1875258045 DNCJZCHLQCELCW-UHFFFAOYSA-N 332.335 0.988 10 50 ECCA CN(C)Cc1cc(CN2CCC3(CC2)NCCNC3=O)ccc1O 67754391 PJYOQNRCUYYKOD-UHFFFAOYSA-N 332.448 0.508 10 50 ECCA Cc1cc(O)n2ncc(C(=O)NCCc3nnc4ccccn34)c2n1 1875316498 VDRIXALFLPMFNN-UHFFFAOYSA-N 337.343 0.759 10 50 ECCA CC[C@@H](C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S 4891213 JJUQHRUOILKLQQ-NJQKBMNKSA-N 333.417 0.968 10 50 ECCA O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(O)cc1 83919 FSVIIHDHCGSQLI-KAMYIIQDSA-N 333.413 0.972 10 50 ECCA COC(=O)NS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 824156253 ZWDZUADQSBPKAJ-UHFFFAOYSA-N 329.378 0.418 10 50 ECCA CN1CCN(c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)CC1 2828327 QPDPIQNPUCHNDQ-UHFFFAOYSA-N 332.360 0.465 10 50 ECCA O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCc1cccc(O)c1O 1119441573 DOQZIDMIYVAPTN-UHFFFAOYSA-N 347.371 0.969 10 50 ECCA COc1cccc(O)c1CN1CC[C@H](N2CCC(O)CC2)[C@@H](O)C1 247901256 QWXHSGTUEQRWMW-RDJZCZTQSA-N 336.432 0.793 10 50 ECCA CN1C(=O)C(=Cc2cn(CC(N)=O)c3ccccc23)C(=O)N(C)C1=O 2993313 JSNIXHWIHUPHGB-UHFFFAOYSA-N 340.339 0.560 10 50 ECCA COc1ccc(O)c(CN2CC[C@@H](N3CCC(O)CC3)[C@H](O)C2)c1 11839418 KFPMXNJUGUGVBI-SJLPKXTDSA-N 336.432 0.793 10 50 ECCA O[C@@]1(Cn2ccnn2)CCN(Cc2ccc(N3CCOCC3)cc2)C1 794156352 RTBFEUDCUUNDIM-SFHVURJKSA-N 343.431 0.752 10 50 ECCA NS(=O)(=O)[C@H]1CCCN(Cc2ccc(N3CCOCC3)cc2)C1 372737232 HSNGILHKEQQSLU-INIZCTEOSA-N 339.461 0.776 10 50 ECCA CC(C)CCN1CCNC(=O)[C@H]1CC(=O)NCc1ccc(O)cc1O 72147087 YOWGHUHWNIICLI-OAHLLOKOSA-N 349.431 0.951 10 50 ECCA O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2 1532545 MMXZSJMASHPLLR-UHFFFAOYSA-N 330.208 0.550 10 50 ECCA endogenous,in-man NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O 1535903 PEZPMAYDXJQYRV-UHFFFAOYSA-N 325.372 0.598 10 50 ECCA world CC1=NN(c2ccccc2)C(=O)[C@H]1C=C1C(=O)NC(=S)NC1=O 100193818 MFOBXSRPEZWSTA-JTQLQIEISA-N 328.353 0.483 10 50 ECCA COc1ccc(N2CC3(CN(C(=O)CCc4nc(O)n[nH]4)C3)C2)cc1 2100543161 NGGSFWKBEFYCSP-UHFFFAOYSA-N 343.387 0.800 10 50 ECCA Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O 3861632 AMXZGMCPHWGQGT-UHFFFAOYSA-N 335.293 0.702 10 50 ECCA in-vitro CCOc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1O 19788737 PZLSXECPFAPGMB-UITAMQMPSA-N 335.272 0.791 10 50 ECCA CSc1n[nH]c(=NC(=O)NC[C@H](O)c2ccc(O)c(O)c2)s1 1875347008 HKCOYWYSXSVUPG-VIFPVBQESA-N 342.402 0.948 10 50 ECCA O=C1NN=C(C(F)(F)F)C1=CNNS(=O)(=O)c1ccccc1 2053539356 IBMUIDXUMNVLNA-UHFFFAOYSA-N 334.279 0.402 10 50 ECCA CCOC(=O)c1cnn2c(O)cc(CN[C@@]3(C)CCOC3=O)nc12 289417660 BMSMNMZJWKNYHR-HNNXBMFYSA-N 334.332 0.407 10 50 ECCA Cn1nc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)ccc1=O 237728337 ZOGQYDWZGQARHK-UHFFFAOYSA-N 345.378 0.259 10 50 ECCA CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 236816209 HKAAYBWERLAYGS-KRWDZBQOSA-N 348.422 0.862 10 50 ECCA CO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 25628982 RRMTXDYAGCJCDG-FHUSYTEZSA-N 345.308 0.463 10 50 ECCA COc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2(C)C)cc1 77357457 OPOFIASMBPTRPL-ZBFHGGJFSA-N 333.432 0.845 10 50 ECCA O=C(NCc1ccc(N2CCOCC2)c(F)c1)[C@H]1C[C@H](F)CN1 188730989 BWUREQRUAYAISK-GXTWGEPZSA-N 325.359 0.979 10 50 ECCA CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-] 104841659 KXUDSQPSDRNDFJ-NZEXEKPDSA-N 345.308 0.463 10 50 ECCA COc1cccc(O)c1CN1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1 15073313 QWXHSGTUEQRWMW-NVXWUHKLSA-N 336.432 0.793 10 50 ECCA CN1C[C@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)CC1=O 237053302 CNYLJBVRTZRQTM-CYBMUJFWSA-N 334.395 0.330 10 50 ECCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CN)C3)CC2)cc1 72150035 HSGRPIJCNUEYID-MRXNPFEDSA-N 332.448 0.767 10 50 ECCA CC(C)N1C(=O)[C@@H]2[C@H](c3ccccc3O)N[C@](C)(C(=O)O)[C@@H]2C1=O 230021527 PYLBGKORTKMTSH-MRHIQRDNSA-N 332.356 0.889 10 50 ECCA COCCNCC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 237202933 QXQZNLYPAGZXQM-UHFFFAOYSA-N 339.411 0.639 10 50 ECCA COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)NC(=O)NC1=O 18146687 DYVBDHYCYNBLIG-UHFFFAOYSA-N 349.299 0.152 10 50 ECCA COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OCC(=O)O 4913940 LYEXSGFOVXCEIT-UHFFFAOYSA-N 336.325 0.073 10 50 ECCA COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O 4806565 VWRWYQWRGMPMQG-UHFFFAOYSA-N 334.288 0.950 10 50 ECCA COc1ccc(N(CC(=O)O)CC(=O)N2CCN(C(C)=O)CC2)cc1 34926545 RYVYRABOXOAJMH-UHFFFAOYSA-N 349.387 0.277 10 50 ECCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O[C@@H](C)C(=O)O 2892008 SLXNODPDYMFMQB-QMMMGPOBSA-N 348.311 0.687 10 50 ECCA COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC 446581 ICWJFQFABIDGKZ-UXBLZVDNSA-N 348.311 0.339 10 50 ECCA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]1O 257345884 MDBICQUTHZWLGW-XLWJZTARSA-N 336.348 0.465 10 50 ECCA CCN1C(=O)/C(=C\NCc2ccc3c(c2)OCO3)C(=O)NC1=S 5817802 YIWOYMOZOORYER-YFHOEESVSA-N 333.369 0.652 10 50 ECCA COC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 451135 RNLHZBYJCYEWFJ-UHFFFAOYSA-N 348.380 0.837 10 50 ECCA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\Nn1cnnc1 6557437 JHKSNZMTJIUSIQ-YHYXMXQVSA-N 332.707 0.642 10 50 ECCA CC[C@H](C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S 4891214 JJUQHRUOILKLQQ-ISAHRAOESA-N 333.417 0.968 10 50 ECCA O=C1NC(=O)C(=Cc2cc3c(cc2Br)OCO3)C(=O)N1 1399091 GROSIPKLEJHTBE-UHFFFAOYSA-N 339.101 0.927 10 50 ECCA Cn1ncc(C(=O)O)c1C(=O)NCc1ccc(N2CCOCC2)cc1 20615016 PXSAOIIFQBLLHF-UHFFFAOYSA-N 344.371 0.885 10 50 ECCA O=C(O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 452641 LNFKEDHEOYPXTI-UHFFFAOYSA-N 340.744 0.718 10 50 ECCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(O)c([N+](=O)[O-])c1 15016439 GLTSZOGUTQRIIN-UHFFFAOYSA-N 335.272 0.743 10 50 ECCA CN1C(=O)/C(=C2/C(=O)N(CC(N)=O)c3ccccc32)SC1=S 2282227 OGLYVIOWMCEFCG-KHPPLWFESA-N 333.394 0.720 10 50 ECCA COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=S)NC1=O 4991155 ZGBWOTZUVAOMGT-UHFFFAOYSA-N 329.337 0.869 10 50 ECCA C[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1 284549722 GLFSAPNRZWGOTK-WBMJQRKESA-N 337.395 0.655 10 50 ECCA CCN(CC)c1ccc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)c(C)c1 65407131 HILCQVYAGRPSFP-KRWDZBQOSA-N 344.459 0.984 10 50 ECCA CSc1n[nH]c(=NC(=O)NC[C@@H](O)c2ccc(O)c(O)c2)s1 1875347007 HKCOYWYSXSVUPG-SECBINFHSA-N 342.402 0.948 10 50 ECCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@H]32)c1O 245257217 XDQGAOKGLVNKPO-UDKBDQPSSA-N 334.328 0.119 10 50 ECCA biogenic,in-vitro COc1ccc(N2CCC(N(C)C(=O)[C@H]3C[C@H](O)CN3)CC2)cc1 365316460 GELJUGFVTCTJFF-DOTOQJQBSA-N 333.432 0.845 10 50 ECCA O=C(NCCN1CCN(c2ncccn2)CC1)c1cccc(O)c1O 170600213 XGZRPTXGNDTLFL-UHFFFAOYSA-N 343.387 0.440 10 50 ECCA CC(C)N1C(=O)[C@@H]2[C@H](c3ccccc3O)N[C@@](C)(C(=O)O)[C@@H]2C1=O 19857177 PYLBGKORTKMTSH-NEULZYRMSA-N 332.356 0.889 10 50 ECCA CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 25628971 RRMTXDYAGCJCDG-RXGFPQBGSA-N 345.308 0.463 10 50 ECCA COc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)ccc1OCC(=O)O 15722821 QVVXEIDVTHNWBY-UITAMQMPSA-N 334.284 0.250 10 50 ECCA COC(=O)/C=C/c1ccc(N2CC(NC3COC3)C2)c([N+](=O)[O-])c1 1187724323 HGOVAZJDADVJBN-HWKANZROSA-N 333.344 0.958 10 50 ECCA Nc1nonc1/N=N/N(CC(=O)Nc1ccccc1)c1nonc1N 8826612 HBPZBJMHBQKJOF-LTGZKZEYSA-N 344.295 0.761 10 50 ECCA C[C@@]1(O)CCOC2(CCN(C(=O)Cc3ccc(N)cc3)CC2)[C@H]1O 1772701727 OBZOVCYVBXRCBG-DLBZAZTESA-N 334.416 0.705 10 50 ECCA CCOC(=O)C1CCN(C=C2C(=O)N(C)C(=S)N(C)C2=O)CC1 312969 IVRBHGOCYHCGEO-UHFFFAOYSA-N 339.417 0.361 10 50 ECCA CC(C)N1C(=O)[C@H]2[C@H](C1=O)[C@](C)(C(=O)O)N[C@H]2c1ccccc1O 245256383 PYLBGKORTKMTSH-PFHKOEEOSA-N 332.356 0.889 10 50 ECCA CC(C)N1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(C(=O)O)N[C@H]2c1ccccc1O 245256381 PYLBGKORTKMTSH-LKQDWFRTSA-N 332.356 0.889 10 50 ECCA CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 25628963 RRMTXDYAGCJCDG-WJTVCTBASA-N 345.308 0.463 10 50 ECCA COc1ccc(N2CC3(CN(C(=O)c4c[nH]c(=O)cn4)C3)C2)cc1 2100556577 FVYWOHPYJRMANJ-UHFFFAOYSA-N 326.356 0.741 10 50 ECCA CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 25628955 RRMTXDYAGCJCDG-IEECTRCBSA-N 345.308 0.463 10 50 ECCA CN1CCN(c2ccc(CNCc3nc(N(C)C)n[nH]3)cc2)CC1 1657169100 LHZNUNVELIXGFU-UHFFFAOYSA-N 329.452 0.912 10 50 ECCA CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/S(=O)(=O)c2ccccc2)CO1 225397070 QTVQKSJJBKUCQG-UHFFFAOYSA-N 346.341 0.985 10 50 ECCA CC(=O)NC[C@H]1CCCCN1C(=O)c1cnn2c(O)cc(C)nc12 1775993977 YMOMEGPZOSMIIT-GFCCVEGCSA-N 331.376 0.874 10 50 ECCA O[C@@H]1CO[C@@H]2[C@H](NC3CCN(c4ccc5c(c4)OCO5)CC3)CO[C@H]12 1857668561 LOUYRUBXTNUXSL-DTTOXWODSA-N 348.399 0.501 10 50 ECCA CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1cc(O)ccc1O 952884128 ZCRIBIFWNWZUFD-LBPRGKRZSA-N 328.390 0.528 10 50 ECCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CNCCO1 188101601 QYZXDXYXWUBHQF-MRXNPFEDSA-N 337.395 0.391 10 50 ECCA COc1ccc(N2CCN(C(=O)CN(C)S(C)(=O)=O)CC2)cc1 22606620 PRTYKDGJOACKSJ-UHFFFAOYSA-N 341.433 0.235 10 50 ECCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CO)C3)CC2)cc1 72144510 XJUPHFVJPJHOEU-INIZCTEOSA-N 333.432 0.801 10 50 ECCA NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3COCCO3)cc2)C1 229568034 NCKWNZVROBTZQQ-ZBFHGGJFSA-N 347.415 0.420 10 50 ECCA O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ccc(=O)[nH]n1 237692424 AUJUCLOVKRAORA-UHFFFAOYSA-N 331.351 0.249 10 50 ECCA COc1ccc(N2CCN(C(=O)N[C@H]3CN(C)C[C@@H]3OC)CC2)cc1 584901842 AXOHLELOVPIMET-IRXDYDNUSA-N 348.447 0.856 10 50 ECCA CC(C)NC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2957125 ROROSFBKHOPJLK-UHFFFAOYSA-N 331.328 0.339 10 50 ECCA CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CN=[N+]=[N-])O[C@H]1OCc1ccccc1 257345881 MDBICQUTHZWLGW-CAEXGNQWSA-N 336.348 0.465 10 50 ECCA CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1cccc(O)c1O 952881768 CXFCIDPLXSRTRX-LLVKDONJSA-N 328.390 0.528 10 50 ECCA Cc1nonc1/N=N/N(CC(=O)N1CCOCC1)c1nonc1C 13893102 PUXJYRDNRVCQBV-QGOAFFKASA-N 336.312 0.434 10 50 ECCA CN1C(=O)C(=Cc2ccccc2OCC(=O)O)C(=O)N(C)C1=S 5094688 PHTHLHQIMJSIOY-UHFFFAOYSA-N 334.353 0.749 10 50 ECCA CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NCc1ccc2c(c1)CCCN2C 188805041 DBEHLLQFJIYDBG-NVXWUHKLSA-N 331.416 0.667 10 50 ECCA CCN(CC)c1ccc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)c(C)c1 65407132 HILCQVYAGRPSFP-QGZVFWFLSA-N 344.459 0.984 10 50 ECCA NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3COCCO3)cc2)C1 247715404 NCKWNZVROBTZQQ-GDBMZVCRSA-N 347.415 0.420 10 50 ECCA CN1C(=O)C(=Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)C1=O 2892178 QQXBNNQSGOZUFL-UHFFFAOYSA-N 329.356 0.957 10 50 ECCA Cn1ccn2c(CN3CCOc4cc(CN)ccc43)nnc2c1=O 2325774197 NLWPQYZYSSAMSM-UHFFFAOYSA-N 326.360 0.286 10 50 ECCA C[C@@]1(NC(=O)Cc2ccc(N)cc2)CCOC2(CCNCC2)[C@H]1O 1704298635 KENRQQDNCKDCSC-DLBZAZTESA-N 333.432 0.590 10 50 ECCA NS(=O)(=O)[C@@H]1CCCN(Cc2ccc(N3CCOCC3)cc2)C1 372737248 HSNGILHKEQQSLU-MRXNPFEDSA-N 339.461 0.776 10 50 ECCA CN1C(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)C(=O)N(C)C1=S 302866 NDMDGEUPIUSAFW-UHFFFAOYSA-N 344.396 0.476 10 50 ECCA COc1cccc(N2C(=O)NC(=O)/C(=C/NC[C@@H]3CCCO3)C2=O)c1 5729858 WQRSDCWQHLKSMR-ODUNQGDFSA-N 345.355 0.931 10 50 ECCA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NN1CCN(C)CC1 100270331 HQASBSAIDWOXTI-RVDMUPIBSA-N 344.375 0.953 10 50 ECCA O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2OC(F)F)C(=O)N1 5258468 NJUNAIFMVFSQBR-UHFFFAOYSA-N 327.199 0.946 10 50 ECCA CCOc1cccc([C@H]2N[C@@H](C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O 65381441 GCDPBRFVCWHMOT-YVECIDJPSA-N 348.355 0.208 10 50 ECCA NC(=O)N1CCC[C@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 237897811 YXPGJCQEBRDNSB-HNNXBMFYSA-N 349.410 0.395 10 50 ECCA Cc1ccc(S(=O)(=O)/N=[N+](\O)C2([N+](=O)[O-])COC(C)OC2)cc1 225397140 BWSUPDKAHKIYJZ-UHFFFAOYSA-N 346.341 0.903 10 50 ECCA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](O)[C@@H]1O 257345882 MDBICQUTHZWLGW-GZBLMMOJSA-N 336.348 0.465 10 50 ECCA O[C@]1(Cn2ccnn2)CCN(Cc2ccc(N3CCOCC3)cc2)C1 794156346 RTBFEUDCUUNDIM-GOSISDBHSA-N 343.431 0.752 10 50 ECCA CN1C[C@@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)CC1=O 237052507 CNYLJBVRTZRQTM-ZDUSSCGKSA-N 334.395 0.330 10 50 ECCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O[C@H](C)C(=O)O 4653008 SLXNODPDYMFMQB-MRVPVSSYSA-N 348.311 0.687 10 50 ECCA O=C1NC(=O)C(=Cc2ccc(I)o2)C(=O)N1 4199665 JTBKHUMNNLVTEW-UHFFFAOYSA-N 332.053 0.634 10 50 ECCA COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)O)n3)CC2)cc1 951726886 NJXCEQTWSLIIMV-UHFFFAOYSA-N 344.371 0.663 10 50 ECCA O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c1n[nH]nc21 33941946 YDCWBUDKVKLHLT-UHFFFAOYSA-N 329.293 0.980 10 50 ECCA [N-]=[N+]=NCCOCCOCCOCCOCCN1CCOC1=O 1772574316 LQVWHKLBYQKZEO-UHFFFAOYSA-N 332.357 0.815 10 50 ECCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1O 6580535 HRUPENJVRUXTMT-UHFFFAOYSA-N 341.117 0.913 10 50 ECCA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CN)C3)CC2)cc1 72150036 HSGRPIJCNUEYID-INIZCTEOSA-N 332.448 0.767 10 50 ECCA C=CC(=O)N1CC(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)C1 1875387426 IBWBEFPQUXRDKT-UHFFFAOYSA-N 347.390 0.923 10 50 ECCA COc1cc([N+](=O)[O-])cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1O 55459506 WVPZCEDCBBTJIF-UHFFFAOYSA-N 335.272 0.743 10 50 ECCA Cn1cc(C(=O)O)c(C(=O)NCc2ccc(N3CCOCC3)cc2)n1 20614938 RLBCZISEICLGEA-UHFFFAOYSA-N 344.371 0.885 10 50 ECCA CC(C)CCN1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(O)cc1O 72147086 YOWGHUHWNIICLI-HNNXBMFYSA-N 349.431 0.951 10 50 ECCA CC(=O)NC[C@@H]1CCCCN1C(=O)c1cnn2c(O)cc(C)nc12 1775993978 YMOMEGPZOSMIIT-LBPRGKRZSA-N 331.376 0.874 10 50 ECCA CN(C)CCN/C=C1/C(=O)NC(=O)N(CCC2=CCCCC2)C1=O 100257125 DAOYRFCPWSJYSS-OWBHPGMISA-N 334.420 0.990 10 50 ECCA O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O 4098725 QMPHZIPNNJOWQI-GDDAOPKQSA-N 336.296 0.159 10 50 ECCA endogenous,in-man CN1C(=O)C(=Cc2ccc(OCC(=O)O)cc2)C(=O)N(C)C1=S 4723753 BNBDXNDCBWWJTM-UHFFFAOYSA-N 334.353 0.749 10 50 ECCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O 217630392 XDQGAOKGLVNKPO-INLINHOESA-N 334.328 0.119 10 50 ECCA biogenic,in-vitro N=c1[nH]nc(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)[nH]1 2325865061 LMELUHSEPRFNMS-UHFFFAOYSA-N 334.355 0.247 10 50 ECCA CCN1CCN(C(=O)CN(CC(=O)O)c2ccc(OC)cc2)CC1 34926536 WAYAYCBLLWFLDN-UHFFFAOYSA-N 335.404 0.750 10 50 ECCA Cc1no[n+]([O-])c1COc1ccccc1/C=C1/C(=O)NC(=O)N=C1O 2937137 OQQHGKIJYAYZSS-UHFFFAOYSA-N 344.283 0.785 10 50 ECCA COc1ccc(N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1F 284801171 MJEAPUZUGBAJPS-WBMJQRKESA-N 337.395 0.860 10 50 ECCA COc1ccc(N2CCN(c3c(NC[C@@H](C)O)c(=O)c3=O)CC2)cc1 218420883 ORIVJAYOPFPCKW-GFCCVEGCSA-N 345.399 0.411 10 50 ECCA CC(=O)N1CCC[C@@H]1C(=O)NCc1ccc(N2CCNCC2)c(F)c1 236814751 HKAAYBWERLAYGS-QGZVFWFLSA-N 348.422 0.862 10 50 ECCA Cc1c(NC=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C 5721396 WGCGWTNAOWGPDB-UHFFFAOYSA-N 341.327 0.146 10 50 ECCA COc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)on1 1875259485 YWLKINUJCJUPIL-UHFFFAOYSA-N 330.344 0.549 10 50 ECCA COc1ccc(N(CC(=O)O)CC(=O)N2CCCN(C)CC2)cc1 34926576 GIUXVEBYPFWNTF-UHFFFAOYSA-N 335.404 0.750 10 50 ECCA O=c1[nH]c(/C=C\c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c(=O)[nH]1 4998243 PFDIVRLXNHSQJZ-UTCJRWHESA-N 344.327 0.978 10 50 ECCA COCC1=NNC(=O)C1=CNc1ccc(S(=O)(=O)N(C)C)cc1 1857777770 MPUMXOSQGORUEN-UHFFFAOYSA-N 338.389 0.365 10 50 ECCA O=S(=O)(NCc1ccc(N2CCNCC2)c(F)c1)c1c[nH]cn1 237703747 HLCPAMIENCCRID-UHFFFAOYSA-N 339.396 0.437 10 50 ECCA CN1C(=O)C(=CNc2ccc(N3CCOCC3)cc2)C(=O)N(C)C1=O 5593470 MGGZLXLHVHNTOI-UHFFFAOYSA-N 344.371 0.869 10 50 ECCA COc1cc(CN2CCN3CCNC(=O)[C@@H]3C2)ccc1N1CCCC1 65428340 YFEAOFCLNPBAIK-KRWDZBQOSA-N 344.459 0.911 10 50 ECCA CS(=O)(=O)N1CCCC[C@H]1C(=O)NCc1cccc(O)c1O 952881776 CXFCIDPLXSRTRX-NSHDSACASA-N 328.390 0.528 10 50 ECCA COCCS(=O)(=O)NCc1ccc(N2CCNCC2)c(F)c1 237080375 IQJFLPZGGSAGMG-UHFFFAOYSA-N 331.413 0.301 10 50 ECCA CN1CCN(c2ccc(-c3nccn3[C@@H]3CNC[C@H]3O)cc2)CC1 67833673 DXBSKBAHVJKZDG-IAGOWNOFSA-N 327.432 0.807 10 50 ECCA CCN1C(=O)NC(=O)/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O 4819205 QYHDLCTUMYBUEI-KPKJPENVSA-N 340.339 0.608 10 50 ECCA CCOC(=O)c1cnn2c(O)cc(CN[C@]3(C)CCOC3=O)nc12 289417663 BMSMNMZJWKNYHR-OAHLLOKOSA-N 334.332 0.407 10 50 ECCA CN(C)c1ncc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cn1 468718 ZDWUGBVESBAWDY-SDQBBNPISA-N 341.327 0.798 10 50 ECCA CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCc1cc(O)ccc1O 952884127 ZCRIBIFWNWZUFD-GFCCVEGCSA-N 328.390 0.528 10 50 ECCA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CO)C3)CC2)cc1 72144509 XJUPHFVJPJHOEU-MRXNPFEDSA-N 333.432 0.801 10 50 ECCA COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 5023301 UFJVAPIRHXWKRM-UHFFFAOYSA-N 336.325 0.073 10 50 ECCA COC(=O)[C@]12CN(C)C[C@H]1CN(Cc1ccc(O)c(CN(C)C)c1)C2 63882298 VTOZXKHQWPKFLH-LPHOPBHVSA-N 347.459 0.990 10 50 ECCA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\N1CCOCC1 4845746 QRXCETBJXRNDBT-KTKRTIGZSA-N 335.360 0.790 10 50 ECCA COc1cc(CN2CCN3CCNC(=O)[C@H]3C2)ccc1N1CCCC1 244884098 YFEAOFCLNPBAIK-QGZVFWFLSA-N 344.459 0.911 10 50 ECCA [N-]=[N+]=NCCOCCOCCOCCOCCOCCC(=O)O 214947259 DPJUPQILWDVIKK-UHFFFAOYSA-N 335.357 0.854 10 50 ECCA COc1cccc(N2C(=O)NC(=O)/C(=C/NC[C@H]3CCCO3)C2=O)c1 6674298 WQRSDCWQHLKSMR-JFBXQDQPSA-N 345.355 0.931 10 50 ECCA Cc1no[n+]([O-])c1COc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 2936505 RCIQRYXVLRVURP-UHFFFAOYSA-N 344.283 0.785 10 50 ECCA C[C@H]1OCCN[C@@H]1C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 285046763 WLJORTRVISTDNR-PBHICJAKSA-N 333.432 0.859 10 50 ECCA COc1ccc(N2CCN(c3c(NCCO)c(=O)c3=O)CC2)cc1 218239137 PYPJWSZSSPRFST-UHFFFAOYSA-N 331.372 0.022 10 50 ECCA CN1C(=O)NC(=O)/C(=C/c2ccc(I)o2)C1=O 5061663 PIBVGTYAJWNQJI-XQRVVYSFSA-N 346.080 0.976 10 50 ECCA COc1ccc(O)c(CN2CC[C@H](N3CCC(O)CC3)[C@@H](O)C2)c1 1565526450 KFPMXNJUGUGVBI-WMZOPIPTSA-N 336.432 0.793 10 50 ECCA COc1ccc(N2CCC(N[C@H]3CO[C@@H]4[C@H](O)CO[C@H]34)CC2)cc1 2356134445 NRSMLOCJOUMOAU-BSDSXHPESA-N 334.416 0.781 10 50 ECCA O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CNCCO1 238154522 QYZXDXYXWUBHQF-INIZCTEOSA-N 337.395 0.391 10 50 ECCA CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(CC)C2=O)CC1 465976 PQFFTNWUDRLYRF-PKNBQFBNSA-N 339.417 0.409 10 50 ECCA CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]1OCc1ccccc1 257345883 MDBICQUTHZWLGW-QKGCVVFFSA-N 336.348 0.465 10 50 ECCA CC1=NN(c2ccccc2)C(=O)[C@@H]1C=C1C(=O)NC(=S)NC1=O 13130537 MFOBXSRPEZWSTA-SNVBAGLBSA-N 328.353 0.483 10 50 ECCA COc1ccc(N2CCN([C@@H]3CCCN(CC(N)=O)C3)CC2)cc1 72156899 YCIBVZMAZMXFHC-MRXNPFEDSA-N 332.448 0.767 10 50 ECCA Cc1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1 65502357 HDSWRVDEIUBUBO-KRWDZBQOSA-N 342.443 0.738 10 50 ECCA