smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#CCn1c(C)cnc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 33866237 RZBRNAZPFUFHME-UHFFFAOYSA-N 332.385 1.584 30 30 EDEC CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 113944119 ULDAPNVYSDTSFM-UUAJXVIYSA-N 334.453 1.334 30 30 EDEC O=C1N=C(O)/C(=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1 6862866 YSWYEESQSGLDER-UHFFFAOYSA-N 345.193 1.588 30 30 EDEC CN(C)CCCNc1ccc([N+](=O)[O-])c(N2CCOCC2)c1C#N 4306504 BXCMFCLCSBQDOX-UHFFFAOYSA-N 333.392 1.667 30 30 EDEC CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@@H]12 101192582 CSZVFBVSZPTWHP-PWSUYJOCSA-N 330.292 1.326 30 30 EDEC COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC1OCCO1 196315685 OZCFFLHABBNLFP-UHFFFAOYSA-N 336.193 1.746 30 30 EDEC C=CC[N@+]12CC[C@]34c5c6ccc(O)c5O[C@H]3C(=O)CC[C@@]4(OC1)[C@H]2C6 2265352286 ZKUIFJYNQUVFAY-JUHPOPGZSA-O 340.399 1.812 30 30 EDEC COCCCN1CCC[C@@]2(CCc3cc(C(=O)NO)ccc3C2)C1=O 585164148 QTBOPMYVBIRPOO-IBGZPJMESA-N 346.427 1.940 30 30 EDEC COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1cc(C)cc(O)c1C2=O 6069877 JCMPRFCVZKOFIT-QGZVFWFLSA-N 330.292 1.227 30 30 EDEC biogenic,in-vitro CC1(C)OB(c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)OC1(C)C 202451716 MUPGXIBFSQMMRP-UHFFFAOYSA-N 345.160 1.207 30 30 EDEC CCOP(=O)(OCC)OC(=O)/C(=N\OC)c1csc(N)n1 21992437 BRUBDJZPDAPQRE-JYRVWZFOSA-N 337.294 1.800 30 30 EDEC C=CCN1CCC[C@@H]1CNC(=O)c1cc([N+](=O)[O-])c(N)cc1OC 33610912 CHGUNJWKILZSRU-LLVKDONJSA-N 334.376 1.566 30 30 EDEC COc1ccc(C(=O)O/N=C(/N)[C@H]2COc3ccccc3O2)cc1 8552921 DBJVHXMZWZXVPI-OAHLLOKOSA-N 328.324 1.964 30 30 EDEC C[C@@H]1CC(=O)C2=C(C1)[C@H]1O[C@H]1[C@]1(O)[C@@H](O)c3c(O)cccc3C(=O)[C@H]21 95908976 KALVKBCVJGXOKE-UHKOQCFTSA-N 342.347 1.046 30 30 EDEC O=C1CN(c2ccc(Cl)cc2)C(=O)CN1/N=C/c1cccnc1 160329 AZSBPBABSBCALZ-DJKKODMXSA-N 328.759 1.944 30 30 EDEC CS(=O)(=O)Nc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1 4347315 KOQKNCPUNPVCNW-UHFFFAOYSA-N 339.398 1.597 30 30 EDEC CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)ON2C(=O)CCC2=O)CC1 575431718 GILNMFDULVWYHG-XYPYZODXSA-N 340.376 1.677 30 30 EDEC Cc1cc(S(=O)(=O)/N=C(\N)c2ccc(C(N)=O)cc2)cc(C)c1F 15923424 YJABOCIZTJXSMK-UHFFFAOYSA-N 349.387 1.636 30 30 EDEC CC1(C)OB(c2ccccc2OCCN2CCOCC2)OC1(C)C 310497107 NKHXAZCHYBWMDV-UHFFFAOYSA-N 333.237 1.697 30 30 EDEC Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@@H]4O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352089 QDCHYAODNBPEDL-DBSMRZBMSA-N 337.397 1.038 30 30 EDEC COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](CC(C)=O)C[C@@H]3O 15204284 XCCPWOLOVUKRKJ-SFYZADRCSA-N 348.307 1.171 30 30 EDEC biogenic CC(C)NC(=O)O/N=C(/N)COc1ccc(C2=NCCS2)cc1 4394468 ZKNMHFNYGFZHJM-UHFFFAOYSA-N 336.417 1.966 30 30 EDEC CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C#N)cc2)CC1 157706 GEIPIHRLGZYMOG-UHFFFAOYSA-N 337.401 1.457 30 30 EDEC CC(C)(C)NC(=O)ONC(=N)c1ccc(NS(C)(=O)=O)cc1 3129672 OZXZUPNSASDKCR-UHFFFAOYSA-N 328.394 1.413 30 30 EDEC O=C1O[C@@H](CN2CCOCC2)CN1N=Cc1ccccc1[N+](=O)[O-] 255993959 PCYAMVONOKWOLP-ZDUSSCGKSA-N 334.332 1.082 30 30 EDEC N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(N)c3)c2c1 96282695 WCRFTHQVBHOPDI-UHFFFAOYSA-N 329.319 1.633 30 30 EDEC COC(=O)C1=CC(=O)C=C(OC)[C@@]12Oc1cc(C)cc(O)c1C2=O 6069874 JCMPRFCVZKOFIT-KRWDZBQOSA-N 330.292 1.227 30 30 EDEC biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)ON2C(=O)CCC2=O)CC1 575431717 GILNMFDULVWYHG-PHIMTYICSA-N 340.376 1.677 30 30 EDEC Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@H]4O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352093 QDCHYAODNBPEDL-SWOSNRMLSA-N 337.397 1.038 30 30 EDEC C#CC(C)(C)NC(=O)NCCCCCCNC(=O)NC(C)(C)C#C 4323562 OHIFYDFBQBZESQ-UHFFFAOYSA-N 334.464 1.969 30 30 EDEC CS(=O)(=O)Nc1ccc(/C(N)=N/OC(=O)Nc2ccccc2)cc1 4347325 NYKNHRGWVUXFLQ-UHFFFAOYSA-N 348.384 1.927 30 30 EDEC COC(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5 77287204 JNRPLUNFEIIMII-MSSRQSJBSA-N 341.363 1.846 30 30 EDEC in-vitro CCN(CC)CC(=O)Nc1ccc(C(C)=NNC2=NCCN2)cc1 254501424 TWDNQYWVCXGZKU-UHFFFAOYSA-N 330.436 1.240 30 30 EDEC CS(=O)(=O)O[C@H]1CC[C@](O)(c2ccc(-c3ncccn3)cn2)CC1 605699409 YCQAMSLQSBMJLC-AKAXFMLLSA-N 349.412 1.645 30 30 EDEC O=CCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1 2265339983 JVWUKRWDWZQUPX-PYKQWIPUSA-N 343.420 1.850 30 30 EDEC Cc1ccc2oc(=O)n(CC/C(N)=N/OC(=O)c3cc(C)on3)c2c1 4333541 VWKLLLJOGKQKHX-UHFFFAOYSA-N 344.327 1.719 30 30 EDEC CC(=O)NC(=N/N=C(\C)c1ccc(Br)cc1)NC(C)=O 4697541 PXQJSSIOAZGHRK-CAOOACKPSA-N 339.193 1.801 30 30 EDEC NC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O 4321877 GHAJAIGEAOHOEF-DTQAZKPQSA-N 328.240 1.809 30 30 EDEC CC1(C)OB(c2ccc(C(=O)N3CCCNCC3)cc2)OC1(C)C 196236248 STEXODMUTIVWCN-UHFFFAOYSA-N 330.237 1.421 30 30 EDEC COC1=CC[C@]23CCN(C)[C@]2(C[C@@H](O)c2cc4c(cc23)OCO4)C1=O 257375512 AFTBFIOTWHPFTG-UPRAQXHNSA-N 343.379 1.668 30 30 EDEC biogenic C=CCn1c(O)nnc1Sc1ncc(C(=O)OC)cc1[N+](=O)[O-] 12370015 IHZMRYJVNKQVKJ-UHFFFAOYSA-N 337.317 1.411 30 30 EDEC N#Cc1nn(-c2ccccc2)c(=O)n(Cc2ccc(Cl)cc2)c1=O 170594 VGNAYDVPLKQBHD-UHFFFAOYSA-N 338.754 1.968 30 30 EDEC O=CCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1 2265339984 JVWUKRWDWZQUPX-XGBNDESESA-N 343.420 1.850 30 30 EDEC Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccccc1[N+](=O)[O-] 254478550 BYJANXVEKNYXAG-UHFFFAOYSA-N 327.222 1.635 30 30 EDEC Cc1ccc(S(=O)(=O)NN=C2C(=O)N(C)c3ccccc32)cc1 254875629 ANCWMRRQGZQMQH-UHFFFAOYSA-N 329.381 1.654 30 30 EDEC CC(C)(C)S(=O)(=O)C(C#N)=NNc1ccc(S(C)(=O)=O)cc1 254397779 IOAFIYGXAVMRQS-UHFFFAOYSA-N 343.430 1.552 30 30 EDEC N/C(=N\OC(=O)CCOc1ccc(F)cc1)c1ccc([N+](=O)[O-])o1 4389590 WUISURQUMKJEKX-UHFFFAOYSA-N 337.263 1.960 30 30 EDEC COC1=CC[C@]23CCN(C)[C@@]2(C[C@H](O)c2cc4c(cc23)OCO4)C1=O 257375511 AFTBFIOTWHPFTG-BKTGTZMESA-N 343.379 1.668 30 30 EDEC biogenic COCCCN1CCC[C@]2(CCc3cc(C(=O)NO)ccc3C2)C1=O 585164149 QTBOPMYVBIRPOO-LJQANCHMSA-N 346.427 1.940 30 30 EDEC CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F 111901159 HVRZEMISTDPHLI-UHFFFAOYSA-N 339.204 1.369 30 30 EDEC COC(=O)c1cc(/C=N/NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)cn1C 100379472 ODOIFLMMVCMXRY-GQVPPSQOSA-N 332.429 1.574 30 30 EDEC CC(C)(CC(=O)O)CC(=O)N1CCN(c2ncccc2C#N)CC1 151325 CLRJRSCNYGPSSI-UHFFFAOYSA-N 330.388 1.493 30 30 EDEC C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]12[C@@H](O)CC[C@@]4(C)CO[C@H]1O[C@@H]3C[C@H]24 257485123 MOBGVVQDJSDAER-BSAYVFMJSA-N 346.423 1.421 30 30 EDEC CN(C)C=NC(=S)Nc1ccc(I)cn1 254584077 ZUBKVYSISLFWFF-UHFFFAOYSA-N 334.186 1.973 30 30 EDEC CC(C)(C)S(=O)(=O)C/C(N)=N/OC(=O)c1ccc(Cl)cc1 4344840 PYLPTFWOAOAVCR-UHFFFAOYSA-N 332.809 1.982 30 30 EDEC C=C(C)C(=O)Nc1cccc(S(=O)(=O)NP(=O)(OC)OC)c1 5194738 VGQJNYUIUBRKHQ-UHFFFAOYSA-N 348.317 1.880 30 30 EDEC O=C1Nc2ccc(F)cc2/C1=N/NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100380593 PKOCLWMNQICPDX-RVBZMBCESA-N 330.388 1.911 30 30 EDEC CC1(C)O[C@H]2[C@@H](O1)C(=O)C(Br)=C[C@@]21COC(C)(C)O1 2265351750 KRWRGMFHSQAQOT-OUJBWJOFSA-N 333.178 1.890 30 30 EDEC Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc2c(c1)OCO2 254489809 GOWLLGDLSKVUPL-UHFFFAOYSA-N 326.234 1.455 30 30 EDEC N/C(=N\OC(=O)c1ccc(C#Cc2ccccc2)o1)c1cnccn1 4363335 CLEZDTMGSYJBFA-UHFFFAOYSA-N 332.319 1.947 30 30 EDEC C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23 55447801 FCEVNJIUIMLVML-RVKKMQEKSA-N 333.384 1.113 30 30 EDEC O=C(ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1ccc(Cl)s1 102932112 HMYMMJGRMMPDQY-QLSQZMLOSA-N 325.729 1.412 30 30 EDEC C[C@@H]1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@H]3[C@@](C)(C2=O)[C@H]1C 256446747 UMVGVJGZMKQXJC-RSIKMCKYSA-N 336.384 1.092 30 30 EDEC COc1ccc(OC)c(C=Nn2c(N)nc(C(F)(F)F)cc2=O)c1 254492493 GSEVBZWDBXPRMP-UHFFFAOYSA-N 342.277 1.744 30 30 EDEC CC(C)(C)C(=O)O/N=C(\N)CS(=O)(=O)c1ccc(Cl)cc1 4394429 HIZZZPCFLBKUDW-UHFFFAOYSA-N 332.809 1.975 30 30 EDEC CCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F 128018 LMERAXUOVUHKGC-UHFFFAOYSA-N 342.321 1.948 30 30 EDEC C=CCN1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])c(N)cc1OC 33610911 CHGUNJWKILZSRU-NSHDSACASA-N 334.376 1.566 30 30 EDEC COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](CC(C)=O)C[C@H]3O 15204286 XCCPWOLOVUKRKJ-HTQZYQBOSA-N 348.307 1.171 30 30 EDEC biogenic COc1ccc(C(=O)O/N=C(/N)[C@@H]2COc3ccccc3O2)cc1 8552922 DBJVHXMZWZXVPI-HNNXBMFYSA-N 328.324 1.964 30 30 EDEC C=CCNC(=O)CSc1nnc(-c2ccc3nonc3c2)n1C 3045758 JPMOCURCSCPXHG-UHFFFAOYSA-N 330.373 1.413 30 30 EDEC C/C1=C/[C@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C 4098065 LOILTCBRRAVDAF-ZMIPQNLBSA-N 348.395 1.870 30 30 EDEC biogenic,in-vitro CC(C)(C)OC(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 219754056 KVKZDKWDTAMTQF-UHFFFAOYSA-N 335.213 1.801 30 30 EDEC COC(=O)CC(=O)C(=NNc1ccccc1C(F)(F)F)C(=O)OC 254369215 SYKWDPLMHZOSIQ-UHFFFAOYSA-N 346.261 1.779 30 30 EDEC O=C(NO)c1ccc2c(c1)CC[C@@]1(CCCN(CC3COC3)C1=O)C2 585164125 LBOBEQPESNSPDS-IBGZPJMESA-N 344.411 1.550 30 30 EDEC CCCCCCCCCCCCN(C[C@H](O)CO)C[C@@H](O)CO 100310835 MVKAHJLPJBMCFN-HDICACEKSA-N 333.513 1.916 30 30 EDEC N/C(Cc1ccc(-c2csnn2)cc1)=N\OC(=O)c1csnn1 4389556 ZEZRNHAREXCKRR-UHFFFAOYSA-N 346.397 1.728 30 30 EDEC C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23 61996991 FCEVNJIUIMLVML-IIDMSEBBSA-N 333.384 1.113 30 30 EDEC COC(=O)c1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cn1C 112780 PKSZIXOYBJXWBG-CXUHLZMHSA-N 335.385 1.433 30 30 EDEC COC1=CC[C@]23CCN(C)[C@]2(C[C@H](O)c2cc4c(cc23)OCO4)C1=O 85809713 AFTBFIOTWHPFTG-MJXNMMHHSA-N 343.379 1.668 30 30 EDEC biogenic,in-vitro COC(=O)c1cc(/C=N/NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)cn1C 100379478 ODOIFLMMVCMXRY-KNNCIGGSSA-N 332.429 1.574 30 30 EDEC Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@@H]4O[C@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352090 QDCHYAODNBPEDL-ICCPIYEISA-N 337.397 1.038 30 30 EDEC O=C(ON1C(=O)CCC1=O)c1cc(Br)cnc1Cl 725239817 BOFQGLLYIDKLFO-UHFFFAOYSA-N 333.525 1.718 30 30 EDEC Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@H]4O[C@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352092 QDCHYAODNBPEDL-PBMWHTRASA-N 337.397 1.038 30 30 EDEC COC1=CC[C@]23CCN(C)[C@@]2(C[C@@H](O)c2cc4c(cc23)OCO4)C1=O 257375513 AFTBFIOTWHPFTG-ZNOIYHFQSA-N 343.379 1.668 30 30 EDEC biogenic CCOC(=O)NC(=O)C(=CNc1sccc1C(=O)OC)C(C)=O 2265270036 AYOZRXOYDTUEAA-UHFFFAOYSA-N 340.357 1.692 30 30 EDEC N#C[C@@H]1CCCN1C(=O)CN(N=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 2265384889 DILATCQXSRMNES-NHMCJKAESA-N 332.404 1.568 30 30 EDEC C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142909716 UDEWBHZYVLSYNN-HNNXBMFYSA-N 338.363 1.242 30 30 EDEC CC1(C)OB(c2cnn(C(=O)NCc3ccccc3)c2)OC1(C)C 953101206 OJLZKDZSDGFEIW-UHFFFAOYSA-N 327.193 1.940 30 30 EDEC C=CC[N@@+]12CC[C@]34c5c6ccc(O)c5O[C@H]3C(=O)CC[C@@]4(OC1)[C@H]2C6 2265352287 ZKUIFJYNQUVFAY-YNUHATHGSA-O 340.399 1.812 30 30 EDEC COC(=O)c1cnn(-c2ccc(Cl)cc2)c1/C=N/NC(N)=S 13657222 HHYLDEGKQSHYNO-FRKPEAEDSA-N 337.792 1.479 30 30 EDEC Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@H]4O[C@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352088 QDCHYAODNBPEDL-AQYNREQDSA-N 337.397 1.038 30 30 EDEC COc1cccc(N2CC(=O)N(/N=C/c3ccc(C)o3)CC2=O)c1 160324 HUWMJKBJXPHODP-GIJQJNRQSA-N 327.340 1.806 30 30 EDEC O=C1C=CN(c2c(F)cc(N3C[C@H](CO)OC3=O)c(F)c2F)CC1 146485357 PQYCYMNPZGRPTE-SECBINFHSA-N 342.273 1.714 30 30 EDEC CC12CO[B-](c3cccc(CNC(=O)OC(C)(C)C)n3)(OC1)OC2 206076682 RFTPTIDFOHQGSW-UHFFFAOYSA-N 335.189 1.336 30 30 EDEC C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23 55447804 FCEVNJIUIMLVML-VKJFTORMSA-N 333.384 1.113 30 30 EDEC CN(C)[P+](O[P+](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C 72099272 ASEQCBBGGPPMEG-UHFFFAOYSA-N 342.409 1.728 30 30 EDEC c1ccc(N(OCCOC[C@@H]2CO2)OCCOC[C@@H]2CO2)cc1 5933758 XCBLHARHDZIEJQ-HZPDHXFCSA-N 325.361 1.187 30 30 EDEC C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@@H](O)CC[C@@]4(C)CO[C@H]1O[C@@H]3C[C@H]24 257485126 MOBGVVQDJSDAER-RKOJKDMLSA-N 346.423 1.421 30 30 EDEC O=C1Nc2ccc(F)cc2/C1=N/NC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2 100380591 PKOCLWMNQICPDX-MWODSPESSA-N 330.388 1.911 30 30 EDEC O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1)c1ccc(Cl)s1 102932116 HMYMMJGRMMPDQY-SXILTZBTSA-N 325.729 1.412 30 30 EDEC COC(=O)N1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)C=C[C@@H]3[C@H]1C5 77287206 JNRPLUNFEIIMII-JWUMNEAUSA-N 341.363 1.846 30 30 EDEC in-vitro C#CCOCCOCCOCCOCCOc1ccc(C=O)cc1 200944556 IURJPPKWGXJUDO-UHFFFAOYSA-N 336.384 1.578 30 30 EDEC O=C(NO)c1ccc2c(c1)CC[C@]1(CCCN(CC3COC3)C1=O)C2 585164126 LBOBEQPESNSPDS-LJQANCHMSA-N 344.411 1.550 30 30 EDEC OCC(CO)(CO)/N=C(/S)Nc1cc(Cl)cc(Cl)c1 13657993 DHQWRXZWQPYERC-UHFFFAOYSA-N 325.217 1.407 30 30 EDEC CC(C)S(=O)(=O)C/C(N)=N/OC(=O)Nc1ccc(Cl)cc1 4344858 QBHPLOZAMJUAGG-UHFFFAOYSA-N 333.797 1.984 30 30 EDEC C[C@@H]1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@@](C)(C2=O)[C@@H]1C 256446748 UMVGVJGZMKQXJC-RTYCHZPPSA-N 336.384 1.092 30 30 EDEC C#CCOc1ccccc1C=Nn1c(N)nc(C(F)(F)F)cc1=O 254630236 HPFAFUKALIAANL-UHFFFAOYSA-N 336.273 1.739 30 30 EDEC Cc1cc(C)n2ncc(/C(N)=N/OC(=O)c3ccccc3F)c2n1 13658413 MEYBRRDRZNYOBF-UHFFFAOYSA-N 327.319 1.963 30 30 EDEC CC(C)(C)OC(=O)N1CCn2c(B3OC(C)(C)C(C)(C)O3)cnc2C1 309831212 GNSFBPUINDEFMC-UHFFFAOYSA-N 349.240 1.933 30 30 EDEC CON=CCc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)OC 254837569 GFRDWOIHSRGSFD-UHFFFAOYSA-N 344.323 1.853 30 30 EDEC CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 8214642 XVASOOUVMJAZNJ-MBNYWOFBSA-N 342.461 1.979 30 30 EDEC biogenic,in-vitro CON=CC(=CNc1ccc(S(=O)(=O)N(C)C)cc1)[N+](=O)[O-] 2265270098 SOGNZKZUBXHNKJ-UHFFFAOYSA-N 328.350 1.099 30 30 EDEC COC(=O)C(=NNc1ccc(-n2nc(C)cc2C)cc1)C(=O)OC 110220 FMCIBKLHGICEMA-UHFFFAOYSA-N 330.344 1.603 30 30 EDEC CCOC(=O)c1cnn(-c2c([N+](=O)[O-])c(C)nn2C)c1/N=C\N(C)C 8618078 QFAHRBNFJGEPDD-NVNXTCNLSA-N 349.351 1.221 30 30 EDEC Cc1noc(C)c1C(=O)O/N=C(\N)Cn1ccc(C(F)(F)F)n1 4324191 YDZRRYRBLKLSSQ-UHFFFAOYSA-N 331.254 1.636 30 30 EDEC N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1cccs1 4344752 OJHNFGHXGRSYMS-UHFFFAOYSA-N 325.371 1.046 30 30 EDEC N#Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1 20230277 AAYQJPMWGZRIKQ-UHFFFAOYSA-N 328.397 1.464 30 30 EDEC CCCS(=O)(=O)C/C(N)=N/OC(=O)Nc1ccc(Cl)cc1 4344857 LHDBIDLVWISVFQ-UHFFFAOYSA-N 333.797 1.986 30 30 EDEC CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@H]12 101192576 CSZVFBVSZPTWHP-CMPLNLGQSA-N 330.292 1.326 30 30 EDEC c1ccc(N(OCCOC[C@H]2CO2)OCCOC[C@H]2CO2)cc1 5933768 XCBLHARHDZIEJQ-HOTGVXAUSA-N 325.361 1.187 30 30 EDEC OC[C@@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1 15952288 IKUNLGFTFBMATL-BRCWCAAASA-N 328.372 1.267 30 30 EDEC Cc1ccc(S(=O)(=O)N2CCN(c3nccnc3C#N)CC2)cc1 170746 UGBZLVXGJFJCHA-UHFFFAOYSA-N 343.412 1.168 30 30 EDEC CC(=O)Nc1ccc(S(=O)(=O)NN/C(C)=C2\C=CC=CC2=O)cc1 137454941 GOBKHGTWGWHUPH-RVDMUPIBSA-N 347.396 1.397 30 30 EDEC NC(N)=NS(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl 20223945 CKOIZBSZOOSWPI-UHFFFAOYSA-N 336.122 1.974 30 30 EDEC CN(C)C=Nc1ncc(C(=O)c2ccc(S(C)(=O)=O)cc2)s1 254595283 JNPAHPNARRVJQP-UHFFFAOYSA-N 337.426 1.999 30 30 EDEC CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@H]12 101192579 CSZVFBVSZPTWHP-ZYHUDNBSSA-N 330.292 1.326 30 30 EDEC CCCCCCCCCCCCN(C[C@@H](O)CO)C[C@@H](O)CO 100310838 MVKAHJLPJBMCFN-QZTJIDSGSA-N 333.513 1.916 30 30 EDEC COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](CC(C)=O)C[C@@H]3O 5159769 XCCPWOLOVUKRKJ-YUMQZZPRSA-N 348.307 1.171 30 30 EDEC biogenic S=C(NCCCN1CCOCC1)N/N=C/c1ccc(Cl)cc1 20458474 ODGWOFRZGBUBRW-LDADJPATSA-N 340.880 1.860 30 30 EDEC CCOC(=O)C(=NNc1ccc(OC)cc1[N+](=O)[O-])C(=O)OCC 4389621 LLQGUWNHKKXALR-UHFFFAOYSA-N 339.304 1.498 30 30 EDEC N/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C(F)(F)F)cn1 4394807 ZOVHTFWBTHEBFN-UHFFFAOYSA-N 344.318 1.699 30 30 EDEC C=C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 116239880 MEUACYDRISHUAQ-OTYXRUKQSA-N 330.406 1.064 30 30 EDEC C[C@@H]1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@@](C)(C2=O)[C@H]1C 256446746 UMVGVJGZMKQXJC-JVVYCBEASA-N 336.384 1.092 30 30 EDEC c1ccc(N(OCCOC[C@H]2CO2)OCCOC[C@@H]2CO2)cc1 5933762 XCBLHARHDZIEJQ-IYBDPMFKSA-N 325.361 1.187 30 30 EDEC Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)cc1 38287635 LPINTYGCWKERKL-JHJVBQTASA-N 342.369 1.146 30 30 EDEC CN(C)C=CC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1O 2265278885 PLDGZBFOGWHQOE-UHFFFAOYSA-N 338.429 1.825 30 30 EDEC COc1ccc(-n2cc(C#N)c(=O)n(Cc3ccccc3)c2=O)cc1 169606 WBOKEHCDAGYTFK-UHFFFAOYSA-N 333.347 1.928 30 30 EDEC CC1(C)C[C@@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O1 64633679 CIWYMYLIHUQJMN-VIFPVBQESA-N 329.330 1.642 30 30 EDEC in-vitro N#CCCN(Cc1ccco1)S(=O)(=O)c1cccc2nonc12 4364039 OYASZCSCIOHNIS-UHFFFAOYSA-N 332.341 1.920 30 30 EDEC COc1ccc(OCC(=O)ON2C(=O)c3ccccc3C2=O)cc1 104665721 OVFVPNPWBRRLTA-UHFFFAOYSA-N 327.292 1.828 30 30 EDEC C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O 223566858 SEEGHKWOBVVBTQ-JJFQCNDFSA-N 330.380 1.912 30 30 EDEC C/C(Cc1ccccc1)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C 158544 AXNZSHPJNHRDND-YBFXNURJSA-N 340.387 1.001 30 30 EDEC N#Cc1ccc(N2CCCN(S(=O)(=O)c3cccs3)CC2)nc1 19880167 MWGOHJVWEMDMDH-UHFFFAOYSA-N 348.453 1.916 30 30 EDEC COCCCNC(=S)N/N=C/c1cc(Br)ccc1O 3161836 GTKSCVIWODPRPD-OVCLIPMQSA-N 346.250 1.989 30 30 EDEC N/C(=N\OC(=O)c1csnn1)c1ccc(-c2csnn2)cc1 4389508 IWNUDIJWBOXIBU-UHFFFAOYSA-N 332.370 1.534 30 30 EDEC C=CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O 44166903 VKYNKOPEBGEDAP-KMJFJPQNSA-N 336.384 1.812 30 30 EDEC COC1(OC)C=CC(=O)C=C1NC(=O)c1ccccc1OC(C)=O 13831391 NYHYQDXXVQAQGX-UHFFFAOYSA-N 331.324 1.354 30 30 EDEC CCCCCCCCCCCCN(C[C@H](O)CO)C[C@H](O)CO 100310833 MVKAHJLPJBMCFN-ROUUACIJSA-N 333.513 1.916 30 30 EDEC CC1(C)OB(c2cncc(OCCCS(C)(=O)=O)c2)OC1(C)C 309945976 AXMOHFDFPYHHIG-UHFFFAOYSA-N 341.238 1.194 30 30 EDEC COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](CC(C)=O)C[C@H]3O 15204287 XCCPWOLOVUKRKJ-JGVFFNPUSA-N 348.307 1.171 30 30 EDEC biogenic CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)ON1C(=O)CCC1=O 102997085 GMNCLWHBLDCUQP-SNVBAGLBSA-N 326.349 1.383 30 30 EDEC C=C1C(=O)[C@@]23[C@H]4C[C@@H]5[C@@]6([C@@H](O)CC[C@@]5(C)CO[C@H]6O4)[C@H]2CC[C@H]1[C@H]3O 257485125 MOBGVVQDJSDAER-ORUQHFPBSA-N 346.423 1.421 30 30 EDEC CCCCCCCCCCCC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 142194547 LJDHDYWWZFOXAJ-WEVKCVHISA-N 348.480 1.458 30 30 EDEC C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]12[C@@H](O)CC[C@@]4(C)CO[C@H]1O[C@@H]3C[C@H]24 257485124 MOBGVVQDJSDAER-KYYWSMFJSA-N 346.423 1.421 30 30 EDEC C[C@@H]1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@H]3[C@@](C)(C2=O)[C@@H]1C 256446749 UMVGVJGZMKQXJC-VDAOMCKHSA-N 336.384 1.092 30 30 EDEC C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)CC[C@@]3(O)[C@H]1C5 44963900 HMWHERQFMBEHNG-JCZGSWPSSA-N 329.396 1.093 30 30 EDEC CCCCCCCCCCCC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O 142194751 LJDHDYWWZFOXAJ-YRDXOGEASA-N 348.480 1.458 30 30 EDEC CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@@H]12 101192580 CSZVFBVSZPTWHP-JQWIXIFHSA-N 330.292 1.326 30 30 EDEC O=C1O[C@H](CN2CCOCC2)CN1N=Cc1ccccc1[N+](=O)[O-] 255993958 PCYAMVONOKWOLP-CYBMUJFWSA-N 334.332 1.082 30 30 EDEC CC1(C)OB(c2cnn(CC(=O)OCc3ccccc3)c2)OC1(C)C 953088423 ODRMMMHQJXYJJC-UHFFFAOYSA-N 342.204 1.926 30 30 EDEC CN(C)/N=C(\Cn1nnc(N2CCCC2)n1)c1ccc(Cl)cc1 89000 WDIFRXPSBMYBNC-NBVRZTHBSA-N 333.827 1.893 30 30 EDEC Cc1nc(/N=C\N(C)C)n(COC(=O)C(C)(C)C)c(=O)c1[N+](=O)[O-] 102212723 WCRMYFNDXINBJK-CHHVJCJISA-N 339.352 1.228 30 30 EDEC in-vitro Cc1ccc(S(=O)(=O)NN=C2CN(C(=O)OC(C)(C)C)C2)cc1 729633582 PUEDROAYTCSSNR-UHFFFAOYSA-N 339.417 1.880 30 30 EDEC COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(N)=S 13657218 USGKXDSQAAFVNA-UBKPWBPPSA-N 339.327 1.104 30 30 EDEC C=CCOC[C@H](OCC=C)[C@@H](OCC=C)[C@H](OCC=C)[C@H](O)CO 38612104 AGKVGPNFLGDWCT-XMTFNYHQSA-N 342.432 1.256 30 30 EDEC O=C(ON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1ccc(Cl)s1 102932109 HMYMMJGRMMPDQY-ZHYWTAKUSA-N 325.729 1.412 30 30 EDEC Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@@H]4O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1 2265352091 QDCHYAODNBPEDL-OGWUOIQBSA-N 337.397 1.038 30 30 EDEC CC1(C)C[C@H](COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O1 64633678 CIWYMYLIHUQJMN-SECBINFHSA-N 329.330 1.642 30 30 EDEC in-vitro C/C(Cn1nnc([N+](=O)[O-])n1)=N/OC(=O)Nc1ccc(Cl)cc1 1030167 NFBTUZHKZONFII-APSNUPSMSA-N 339.699 1.859 30 30 EDEC