smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)N[C@H]1[C@H](O)[C@H](Oc2ccc(N)cc2)[C@H](CO)O[C@H]1O 108473789 LAUORTISGHDEBE-QSLWVIQJSA-N 312.322 -1.409 10 10 DACE NC(=O)CN1O[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]1c1ccc(O)c(O)c1 106758001 JYSPTPRVGQHUEU-DCAQKATOSA-N 307.262 -1.487 10 10 DACE Nc1ccc(CS(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H]2CO)cc1 2201035826 RWVDTXVESCMZCV-WOPDTQHZSA-N 302.352 -1.503 10 10 DACE CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccc(N)cc1 106381092 RWZITXGZJXXMRL-NDKCEZKHSA-N 312.322 -1.409 10 10 DACE CC(=O)N(C(=O)C(=O)N(CCO)CCO)c1ccc(N)cc1 170318239 QNVOXUUITSRDLW-UHFFFAOYSA-N 309.322 -1.039 10 10 DACE Nc1ccc(OCC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 2177838735 KTGZYMJNGDKUFR-MNOVXSKESA-N 300.336 -1.078 10 10 DACE Nc1ccc(CS(=O)(=O)NCCCNS(N)(=O)=O)cc1 2157528776 LEDTWYJBFWGSSS-UHFFFAOYSA-N 322.412 -1.129 10 10 DACE Nc1ccc(OCC(=O)NCCCNS(N)(=O)=O)cc1 2157530337 VYWOZCLFDQZAHA-UHFFFAOYSA-N 302.356 -1.053 10 10 DACE CNC(=O)CNC=C1C(=O)NC(=S)N(CCOC)C1=O 2040480112 ICTDLPJVLGFSOI-UHFFFAOYSA-N 300.340 -1.904 10 10 DACE OC[C@@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O 34165724 PQQITYGQJLPDFC-RYMFRWLXSA-N 316.306 -1.543 10 10 DACE in-man N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCS(N)(=O)=O 40460231 VUXVAWOUEXRKEO-QMMMGPOBSA-N 303.340 -1.628 10 10 DACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC1CS(=O)(=O)C1 380012497 IMRKRDRZSNCHHM-VIFPVBQESA-N 300.336 -1.119 10 10 DACE CC(=O)Nn1nc2c(n1)C(=O)c1nn(NC(C)=O)nc1C2=O 3151463 UPGLWFQKZQQNOD-UHFFFAOYSA-N 304.226 -2.175 10 10 DACE CCN1CCC(OC(=O)NC2C(=O)C(=O)C(=O)C(=O)C2=O)CC1 100079190 CKDOMMQJWDKKMQ-UHFFFAOYSA-N 324.289 -1.575 10 10 DACE CN1NC(=O)[C@H](CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1=O 169995786 RPBLKCKYPIVPEL-SFYZADRCSA-N 303.340 -1.859 10 10 DACE O=C1O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c1cc(O)c(O)c2O 14859353 GDYGAIKPBLFCKR-VDBNFDEFSA-N 314.246 -1.504 10 10 DACE biogenic CC(=O)N[C@H]1[C@H](O)[C@H](Oc2ccc(N)cc2)[C@@H](CO)O[C@H]1O 108473793 LAUORTISGHDEBE-MBJXGIAVSA-N 312.322 -1.409 10 10 DACE COCCN1C(=O)C(=CNCC(OC)OC)C(=O)NC1=S 2040480655 WDHDECDRRIAECL-UHFFFAOYSA-N 317.367 -1.032 10 10 DACE NS(=O)(=O)N1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1 1644510116 HBBAAZVWDJVMTH-UHFFFAOYSA-N 315.351 -1.012 10 10 DACE CC(=O)N[C@@H]1[C@H](Oc2ccc(N)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 22048703 RWZITXGZJXXMRL-XVIXHAIJSA-N 312.322 -1.409 10 10 DACE CC(C)N1C(=O)NC(=O)C(=CN[C@H](CC(=O)O)C(=O)O)C1=O 2296185225 OHBRVQUUQIMLBP-SSDOTTSWSA-N 313.266 -1.125 10 10 DACE CS(=O)(=O)[C@H]1CNC[C@H]1NC(=O)c1cc(O)nc(O)c1 2192677063 MGSOPTMOVDWRSD-SFYZADRCSA-N 301.324 -1.392 10 10 DACE Nc1ccc(OCCS(=O)(=O)N[C@H]2CNC[C@@H]2O)cc1 2191630374 ZYEPTFOQDWHZPO-RYUDHWBXSA-N 301.368 -1.100 10 10 DACE OC[C@@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O 34165726 PQQITYGQJLPDFC-MQLXINIDSA-N 316.306 -1.543 10 10 DACE in-man CC(=O)N[C@@H]1[C@H](Oc2ccc(N)cc2)O[C@@H](CO)[C@@H](O)[C@@H]1O 22048712 RWZITXGZJXXMRL-ODXJTPSBSA-N 312.322 -1.409 10 10 DACE CN1C(=O)C(=CN[C@@H](CCC(N)=O)C(=O)O)C(=O)N(C)C1=O 19723178 NSHUFJCETSIDTB-ZETCQYMHSA-N 312.282 -1.771 10 10 DACE OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@@H]1O 197259504 PQQITYGQJLPDFC-XGFWRYKXSA-N 316.306 -1.543 10 10 DACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O 34987075 BRBOLMMFGHVQNH-OFLNYADTSA-N 308.258 -1.342 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@@H]2C[C@H](O)[C@@H](O)[C@@H]2O)cc1 2165116599 ALWYGSCGFALCAC-WRWGMCAJSA-N 302.352 -1.457 10 10 DACE Nc1ccc(CS(=O)(=O)NCC(CO)(CO)CO)cc1 2179795343 QQRIYFPBPRHMBT-UHFFFAOYSA-N 304.368 -1.349 10 10 DACE N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188914335 ZWECNHJCVZAORP-RNFRBKRXSA-N 302.308 -1.343 10 10 DACE [N-]=[N+]=NCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1O 2356096722 IOCRNECIOUBYSD-FDDDBJFASA-N 313.270 -1.587 10 10 DACE CC(C)N1C(=O)NC(=O)C(=CN[C@@H](CC(=O)O)C(=O)O)C1=O 2296185226 OHBRVQUUQIMLBP-ZETCQYMHSA-N 313.266 -1.125 10 10 DACE N[C@H](CS(=O)(=O)NCCc1ccc(O)c(O)c1)C(=O)O 2286028585 HPMRHDSOJOBDMO-MRVPVSSYSA-N 304.324 -1.028 10 10 DACE C[C@@H](O)[C@@H](NC(=O)c1nnn(-c2ccc(N)cc2)n1)C(=O)O 1857878452 CIGVWWYQCMDPFV-HZGVNTEJSA-N 306.282 -1.192 10 10 DACE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2cccc(O)c2O)N1 1643812285 CEWYCIXWQAZMJM-QMMMGPOBSA-N 314.319 -1.373 10 10 DACE C[C@H](O)[C@@H](NC(=O)c1nnn(-c2ccc(N)cc2)n1)C(=O)O 1857878453 CIGVWWYQCMDPFV-IMTBSYHQSA-N 306.282 -1.192 10 10 DACE CS(=O)(=O)[C@@H]1CNC[C@@H]1NC(=O)c1cc(O)nc(O)c1 2192677062 MGSOPTMOVDWRSD-JGVFFNPUSA-N 301.324 -1.392 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 2177851766 UMAUFSGZNFUCBC-GHMZBOCLSA-N 320.392 -1.154 10 10 DACE CC(=O)N[C@@H]1[C@H](Oc2ccc(N)cc2)O[C@H](CO)[C@H](O)[C@@H]1O 90728735 RWZITXGZJXXMRL-MBJXGIAVSA-N 312.322 -1.409 10 10 DACE CN1NC(=O)[C@H](CC(=O)N2CCN(c3ncccn3)CC2)C1=O 169995879 WVMYRCMOMJIOCO-JTQLQIEISA-N 318.337 -1.365 10 10 DACE CS(=O)(=O)NCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 40460217 YNOQDJIGMMPRRF-VIFPVBQESA-N 317.367 -1.367 10 10 DACE CCN(C(=O)C[C@H]1C(=O)NN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 169995830 PIZCMGXSNLOUJC-BDAKNGLRSA-N 317.367 -1.469 10 10 DACE Nc1ccc(CS(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2CO)cc1 2357913628 RWVDTXVESCMZCV-TUAOUCFPSA-N 302.352 -1.503 10 10 DACE CC(=O)C(=O)COC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C 808499756 LPKZLMACWXTSGN-UHFFFAOYSA-N 319.273 -1.053 10 10 DACE Nc1ccc(-n2nnc(C(=O)N[C@H](CC(=O)O)C(=O)O)n2)cc1 1857879195 YMGAFSQVRCLQIG-MRVPVSSYSA-N 320.265 -1.098 10 10 DACE COCCN1C(=O)/C(=C/NCC(OC)OC)C(=O)NC1=S 105338371 WDHDECDRRIAECL-SOFGYWHQSA-N 317.367 -1.032 10 10 DACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O 1614606183 BRBOLMMFGHVQNH-FTEGDLIOSA-N 308.258 -1.342 10 10 DACE Nc1ccc(-n2nnc(C(=O)N3CCN(CCO)CC3)n2)cc1 1857878398 ADNFPKPYFHXMEN-UHFFFAOYSA-N 317.353 -1.005 10 10 DACE CC(=O)N[C@@H]1[C@H](O)[C@H](Oc2ccc(N)cc2)[C@H](CO)O[C@H]1O 108473782 LAUORTISGHDEBE-MEBFFEOJSA-N 312.322 -1.409 10 10 DACE O=C(O[C@@H]1CO[C@H](CO)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 257458003 JSUKXSPCKOKNJD-LSKIRQOJSA-N 316.262 -1.558 10 10 DACE biogenic Nc1ccc(OCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 2177838734 KTGZYMJNGDKUFR-GHMZBOCLSA-N 300.336 -1.078 10 10 DACE Nc1ccc(OCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 2177838737 KTGZYMJNGDKUFR-WDEREUQCSA-N 300.336 -1.078 10 10 DACE CC(=O)N[C@@H]1[C@H](Oc2ccc(N)cc2)O[C@H](CO)[C@@H](O)[C@H]1O 238741663 RWZITXGZJXXMRL-XHJNMGKDSA-N 312.322 -1.409 10 10 DACE N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188914336 ZWECNHJCVZAORP-RQJHMYQMSA-N 302.308 -1.343 10 10 DACE O=C(O)CNC(=O)CNC(=O)CCN1C(=O)CSC1=S 1865765081 PERVFPTTWWUQRS-UHFFFAOYSA-N 319.364 -1.446 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 2177851768 UMAUFSGZNFUCBC-QWRGUYRKSA-N 320.392 -1.154 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 2177851767 UMAUFSGZNFUCBC-MNOVXSKESA-N 320.392 -1.154 10 10 DACE Cn1cc(S(=O)(=O)N2CC(N=[N+]=[N-])C2)c(=O)n(C)c1=O 1912206212 JBMSMTYTVHRQPO-UHFFFAOYSA-N 300.300 -1.233 10 10 DACE CC(=O)N[C@H]1[C@H](Oc2ccc(N)cc2)O[C@@H](CO)[C@@H](O)[C@H]1O 575416084 RWZITXGZJXXMRL-MQLXINIDSA-N 312.322 -1.409 10 10 DACE NCCS(=O)(=O)CCNC(=O)c1cc(O)c(O)c(O)c1 2360987627 LALPEORGEDHESJ-UHFFFAOYSA-N 304.324 -1.093 10 10 DACE NCC1(O)CN(S(=O)(=O)CCOc2ccc(N)cc2)C1 2191539490 WIYHAWSGKVSPAO-UHFFFAOYSA-N 301.368 -1.017 10 10 DACE CC(=O)C(=O)COC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O 808496086 ZKLJPNXZODCWCF-UHFFFAOYSA-N 322.277 -1.865 10 10 DACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 1614606182 BRBOLMMFGHVQNH-FNIZFGCXSA-N 308.258 -1.342 10 10 DACE Nc1ccc(OCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 2177838736 KTGZYMJNGDKUFR-QWRGUYRKSA-N 300.336 -1.078 10 10 DACE Nc1ccc(CS(=O)(=O)NC[C@@H]2NC[C@H](O)[C@H]2O)cc1 2233970102 CSZPDVCBFCJCJZ-SRVKXCTJSA-N 301.368 -1.618 10 10 DACE NS(=O)(=O)NCCCNC(=O)c1cc(O)c(O)c(O)c1 2188911393 BZJVXSBJJCWADZ-UHFFFAOYSA-N 305.312 -1.284 10 10 DACE CC(=O)N[C@H]1[C@@H](Oc2ccc(N)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O 5138090 RWZITXGZJXXMRL-KSTCHIGDSA-N 312.322 -1.409 10 10 DACE CC(=O)C(=O)COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1C 808507593 CQMOGOFIXTWURN-UHFFFAOYSA-N 321.289 -1.109 10 10 DACE CS(=O)(=O)[C@H]1CNC[C@@H]1NC(=O)c1cc(O)nc(O)c1 2192677064 MGSOPTMOVDWRSD-YUMQZZPRSA-N 301.324 -1.392 10 10 DACE CNC(=O)CN/C=C1\C(=O)NC(=S)N(CCOC)C1=O 105337847 ICTDLPJVLGFSOI-FNORWQNLSA-N 300.340 -1.904 10 10 DACE CC(=O)N[C@H]1[C@H](Oc2ccc(N)cc2)O[C@H](CO)[C@H](O)[C@H]1O 1776010009 RWZITXGZJXXMRL-PEBLQZBPSA-N 312.322 -1.409 10 10 DACE CCN1C(=O)C(=CNCCN2CCNCC2)C(=O)NC1=S 2296933275 BCZAIIOCIYFSQD-UHFFFAOYSA-N 311.411 -1.372 10 10 DACE CS(=O)(=O)C[C@@H](NC(=O)c1cc(O)nc(O)c1)C(=O)O 2360525242 MCMRVFJRTANCPO-ZCFIWIBFSA-N 304.280 -1.280 10 10 DACE O=C(NS(=O)(=O)N1CCNCC1)c1cc(O)nc(O)c1 714301250 GXAHJRDYYQUZFZ-UHFFFAOYSA-N 302.312 -1.627 10 10 DACE Nc1ccc(OCCS(=O)(=O)N[C@@H]2CONC2=O)cc1 393797801 JTLDLGISPJQCFA-SNVBAGLBSA-N 301.324 -1.003 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)cc1 2177851769 UMAUFSGZNFUCBC-WDEREUQCSA-N 320.392 -1.154 10 10 DACE OC[C@@H]1O[C@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O 238750691 PQQITYGQJLPDFC-HPCHECBXSA-N 316.306 -1.543 10 10 DACE endogenous,in-man Nc1ccc(-n2nnc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1 1857879196 YMGAFSQVRCLQIG-QMMMGPOBSA-N 320.265 -1.098 10 10 DACE CCOC(=O)N1CCN(C(=O)C[C@H]2C(=O)NN(C)C2=O)CC1 169995853 VJNOJFCKQPUORC-VIFPVBQESA-N 312.326 -1.203 10 10 DACE C[C@H](CNC(=O)C(=O)NCc1ccccc1O)S(N)(=O)=O 1116525778 MMPSKYMKNWPMSU-MRVPVSSYSA-N 315.351 -1.198 10 10 DACE Nc1ccc(OCCS(=O)(=O)N[C@@H]2CNC[C@H]2O)cc1 2191630375 ZYEPTFOQDWHZPO-VXGBXAGGSA-N 301.368 -1.100 10 10 DACE C[C@H](O)[C@H](NC(=O)c1nnn(-c2ccc(N)cc2)n1)C(=O)O 1857878455 CIGVWWYQCMDPFV-RCOVLWMOSA-N 306.282 -1.192 10 10 DACE [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O 13783883 IURRXTYHKBREQT-FJFJXFQQSA-N 308.258 -1.369 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@@H]2O)cc1 2165116596 ALWYGSCGFALCAC-KXNHARMFSA-N 302.352 -1.457 10 10 DACE OC[C@@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O 253529973 PQQITYGQJLPDFC-PDWCTOEPSA-N 316.306 -1.543 10 10 DACE endogenous,in-man O=C(C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccc(O)cc1 1074647487 KOUKJYNKOCFWNE-LOHPEHISSA-N 300.263 -2.420 10 10 DACE O=C(Cc1ccc(O)c(O)c1)NCC1(O)CS(=O)(=O)C1 2283073405 CIYQWNRDXJBNOD-UHFFFAOYSA-N 301.320 -1.084 10 10 DACE Nc1ccc(OCCC(=O)NCCNS(N)(=O)=O)cc1 2157529984 UBPSESKFETWLPE-UHFFFAOYSA-N 302.356 -1.053 10 10 DACE CCN(C(=O)C[C@H]1C(=O)NN(C)C1=O)[C@H]1CCS(=O)(=O)C1 169995834 PIZCMGXSNLOUJC-IUCAKERBSA-N 317.367 -1.469 10 10 DACE Nc1ccc(CS(=O)(=O)NC[C@@H]2NC[C@@H](O)[C@@H]2O)cc1 2233970100 CSZPDVCBFCJCJZ-QJPTWQEYSA-N 301.368 -1.618 10 10 DACE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2cc(O)ccc2O)N1 1643885165 LMKSDQGNTKJEKN-VIFPVBQESA-N 314.319 -1.373 10 10 DACE Nc1ccc(OCCS(=O)(=O)NCC2(O)CNC2)cc1 2191619819 DAYUXJUWIWACBE-UHFFFAOYSA-N 301.368 -1.099 10 10 DACE Nc1ccc(CC(=O)N[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 1865955361 PVGUTTMVJIZBDK-WJUUCBRBSA-N 312.322 -2.273 10 10 DACE CS(=O)(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)CO)c1 1456723538 YFSYLXALZNOMIX-MRVPVSSYSA-N 304.324 -1.153 10 10 DACE O=C(NS(=O)(=O)N1CCNCC1)c1cccc(O)c1O 714312690 ZNBWUQLWIDIOFA-UHFFFAOYSA-N 301.324 -1.022 10 10 DACE NC(=O)[C@@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 228498996 ZIUHNMXDFLRVMO-JTQLQIEISA-N 303.340 -1.587 10 10 DACE N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188914334 ZWECNHJCVZAORP-NKWVEPMBSA-N 302.308 -1.343 10 10 DACE OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O 38192011 PQQITYGQJLPDFC-DHGKCCLASA-N 316.306 -1.543 10 10 DACE Nc1ccc(OCCS(=O)(=O)N[C@H]2CONC2=O)cc1 393797799 JTLDLGISPJQCFA-JTQLQIEISA-N 301.324 -1.003 10 10 DACE C[C@@H](CNC(=O)C(=O)NCc1ccccc1O)S(N)(=O)=O 1116525779 MMPSKYMKNWPMSU-QMMMGPOBSA-N 315.351 -1.198 10 10 DACE Nc1ccc(OCCS(=O)(=O)NCCS(N)(=O)=O)cc1 70490631 NHYXXBSYFDIVFM-UHFFFAOYSA-N 323.396 -1.145 10 10 DACE Nc1ccc(CS(=O)(=O)N2C[C@H](O)[C@H](O)[C@@H]2CO)cc1 2201035822 RWVDTXVESCMZCV-SDDRHHMPSA-N 302.352 -1.503 10 10 DACE O=C(Cc1ccc(O)c(O)c1)N[C@H]1CS(=O)(=O)C[C@@H]1O 2177812584 KMAQQJXSQWUARR-KWQFWETISA-N 301.320 -1.086 10 10 DACE N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cc(O)c(O)c(O)c1 2188914333 ZWECNHJCVZAORP-BQBZGAKWSA-N 302.308 -1.343 10 10 DACE O=C(N[C@H]1CS(=O)(=O)C[C@H]1O)c1cc(O)c(O)c(O)c1 2188868486 RZYVVEJXQNQSNR-IMTBSYHQSA-N 303.292 -1.309 10 10 DACE Nc1ccc(CS(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H]2CO)cc1 2357913629 RWVDTXVESCMZCV-UTUOFQBUSA-N 302.352 -1.503 10 10 DACE CC(=O)N[C@@H]1[C@H](O)[C@H](Oc2ccc(N)cc2)[C@@H](CO)O[C@H]1O 108473786 LAUORTISGHDEBE-RKQHYHRCSA-N 312.322 -1.409 10 10 DACE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cc(O)c(O)c(O)c1 2188868485 RZYVVEJXQNQSNR-HZGVNTEJSA-N 303.292 -1.309 10 10 DACE Nc1ccc(OCC(=O)N2CCN(S(N)(=O)=O)CC2)cc1 40338420 ZKOJCEKTYFDIRK-UHFFFAOYSA-N 314.367 -1.005 10 10 DACE CC(=O)N[C@H]1[C@@H](Oc2ccc(N)cc2)O[C@@H](CO)[C@H](O)[C@@H]1O 22048694 RWZITXGZJXXMRL-VJTDZRGJSA-N 312.322 -1.409 10 10 DACE CC(=O)C(=O)COC(=O)CNS(=O)(=O)c1cn(C)c(C)n1 808511835 LSYVIVGHNLAINM-UHFFFAOYSA-N 317.323 -1.292 10 10 DACE O=C(O[C@@H]1CO[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 13360395 JSUKXSPCKOKNJD-PKZYVASSSA-N 316.262 -1.558 10 10 DACE biogenic O=C(O[C@@H]1CO[C@H](CO)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 257458002 JSUKXSPCKOKNJD-IQIPOGNMSA-N 316.262 -1.558 10 10 DACE biogenic Nc1ccc(OCCS(=O)(=O)NC2(CO)CNC2)cc1 2191701466 GXQUFRZJNWDLFD-UHFFFAOYSA-N 301.368 -1.099 10 10 DACE C[C@@H](O)[C@H](NC(=O)c1nnn(-c2ccc(N)cc2)n1)C(=O)O 1857878454 CIGVWWYQCMDPFV-MUWHJKNJSA-N 306.282 -1.192 10 10 DACE CN(C)S(=O)(=O)NCCNC(=O)c1cc(O)c(O)c(O)c1 169911845 DMDMZILYJQWRLZ-UHFFFAOYSA-N 319.339 -1.071 10 10 DACE O=C(O[C@@H]1CO[C@@H](CO)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 1079930056 JSUKXSPCKOKNJD-QCMRWSPLSA-N 316.262 -1.558 10 10 DACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O 1614606176 BRBOLMMFGHVQNH-AJSHEINVSA-N 308.258 -1.342 10 10 DACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCCS(N)(=O)=O 45088228 YCMBLQVLIWXLCS-VIFPVBQESA-N 317.367 -1.238 10 10 DACE CN(C)/N=N/c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O 147244927 MCVQMIXTMPTFSO-WOMZNLGJSA-N 315.286 -2.292 10 10 DACE N[C@H](CS(=O)(=O)NCCc1ccc(O)c(O)c1)C(=O)O 2286019976 HPMRHDSOJOBDMO-MRVPVSSYSA-N 304.324 -1.028 10 10 DACE O=C(OC[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 257497401 NUVIRDWXIBOJTE-XPXLGCRWSA-N 316.262 -1.558 10 10 DACE biogenic O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 14422035 JSUKXSPCKOKNJD-RBLKWDMZSA-N 316.262 -1.558 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)cc1 2165116597 ALWYGSCGFALCAC-NOOOWODRSA-N 302.352 -1.457 10 10 DACE Nc1ccc(OCCS(=O)(=O)N[C@@H]2CNC[C@@H]2O)cc1 2191630372 ZYEPTFOQDWHZPO-NEPJUHHUSA-N 301.368 -1.100 10 10 DACE N[C@@H](CS(=O)(=O)NCCc1ccc(O)c(O)c1)C(=O)O 2148007120 HPMRHDSOJOBDMO-QMMMGPOBSA-N 304.324 -1.028 10 10 DACE CN(C)S(=O)(=O)NCC(=O)NCc1cc(N)ccc1O 312358827 YWWANIYVCZFNSE-UHFFFAOYSA-N 302.356 -1.013 10 10 DACE CC(=O)N[C@H]1[C@H](Oc2ccc(N)cc2)O[C@@H](CO)[C@H](O)[C@H]1O 1776010010 RWZITXGZJXXMRL-ZUWCUPBKSA-N 312.322 -1.409 10 10 DACE O=C(Cc1ccc(O)c(O)c1)N[C@@H]1CS(=O)(=O)C[C@H]1O 1454432771 KMAQQJXSQWUARR-LDYMZIIASA-N 301.320 -1.086 10 10 DACE O=C(NCC1(O)CS(=O)(=O)C1)c1cc(O)c(O)c(O)c1 2283074221 PNBJZJLAHOOKNA-UHFFFAOYSA-N 303.292 -1.307 10 10 DACE CS(=O)(=O)C[C@H](NC(=O)c1cc(O)nc(O)c1)C(=O)O 2360525241 MCMRVFJRTANCPO-LURJTMIESA-N 304.280 -1.280 10 10 DACE O=C(OC[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 1077999152 NUVIRDWXIBOJTE-QCZKYFFMSA-N 316.262 -1.558 10 10 DACE NC(=O)CN(CC(N)=O)S(=O)(=O)Cc1ccc(N)cc1 61807075 PYKRZWUVOUYWEQ-UHFFFAOYSA-N 300.340 -1.629 10 10 DACE CN1C(=O)C(=CN[C@H](CCC(N)=O)C(=O)O)C(=O)N(C)C1=O 19723180 NSHUFJCETSIDTB-SSDOTTSWSA-N 312.282 -1.771 10 10 DACE NC(=O)CN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1=O 1626205308 DHXNXHCDRFDFJC-UHFFFAOYSA-N 307.306 -1.204 10 10 DACE [N-]=[N+]=N[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21 263584135 KOYOGLPRZZLHQG-AEHJODJJSA-N 324.257 -1.636 10 10 DACE CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc1ccc(N)cc1 106381095 RWZITXGZJXXMRL-PEDHHIEDSA-N 312.322 -1.409 10 10 DACE O=C(Cc1ccc(O)c(O)c1)N[C@H]1CS(=O)(=O)C[C@H]1O 2177812582 KMAQQJXSQWUARR-GZMMTYOYSA-N 301.320 -1.086 10 10 DACE Nc1ccc(CC(=O)N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 1865955360 PVGUTTMVJIZBDK-RHZHCTOVSA-N 312.322 -2.273 10 10 DACE CC(=O)N[C@H]1[C@H](Oc2ccc(N)cc2)O[C@@H](CO)[C@@H](O)[C@@H]1O 22048708 RWZITXGZJXXMRL-RYMFRWLXSA-N 312.322 -1.409 10 10 DACE O=C1NC(=S)N(C2CC2)C(=O)C1=CNCCN1CCNCC1 2296301193 IBYISYNOLZTLRC-UHFFFAOYSA-N 323.422 -1.229 10 10 DACE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2ccc(O)c(O)c2)N1 1545639647 XSXHLQKCJZMJTO-QMMMGPOBSA-N 314.319 -1.373 10 10 DACE Nc1ccc(CS(=O)(=O)NCCNS(N)(=O)=O)cc1 2101323590 DMXPULCEKSBKMW-UHFFFAOYSA-N 308.385 -1.519 10 10 DACE Nc1ccc(CS(=O)(=O)NC[C@@H]2NC[C@@H](O)[C@H]2O)cc1 2233970103 CSZPDVCBFCJCJZ-TUAOUCFPSA-N 301.368 -1.618 10 10 DACE CS(=O)(=O)[C@@H]1CNC[C@H]1NC(=O)c1cc(O)nc(O)c1 2192677061 MGSOPTMOVDWRSD-HTQZYQBOSA-N 301.324 -1.392 10 10 DACE CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC(O)(CO)C2)c1 854672216 CSAUEUQEBBWHDS-UHFFFAOYSA-N 316.335 -1.057 10 10 DACE Nc1ccc(CS(=O)(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)cc1 2165116598 ALWYGSCGFALCAC-RHYQMDGZSA-N 302.352 -1.457 10 10 DACE O=C(NCCS(=O)(=O)CCO)c1cc(O)c(O)c(O)c1 2360994029 KPUHZXYCMQQUQV-UHFFFAOYSA-N 305.308 -1.060 10 10 DACE [N-]=[N+]=N[C@H]1C[C@H](n2cc(CCON)c(=O)[nH]c2=O)O[C@@H]1CO 32022171 DPKYWJKNSSPCQN-DJLDLDEBSA-N 312.286 -1.072 10 10 DACE Nc1ccc(CC(=O)N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1 1865955359 PVGUTTMVJIZBDK-FYGCWZCISA-N 312.322 -2.273 10 10 DACE Nc1ccc(CS(=O)(=O)NC[C@H]2NC[C@@H](O)[C@H]2O)cc1 2358559019 CSZPDVCBFCJCJZ-UTUOFQBUSA-N 301.368 -1.618 10 10 DACE O=C(OC[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 257497400 NUVIRDWXIBOJTE-FSZOTQKASA-N 316.262 -1.558 10 10 DACE biogenic CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(N)cc1 106381098 RWZITXGZJXXMRL-QMVSFRDZSA-N 312.322 -1.409 10 10 DACE Nc1ccc(CS(=O)(=O)N2C[C@H](O)[C@@H](O)[C@@H]2CO)cc1 2201035823 RWVDTXVESCMZCV-SRVKXCTJSA-N 302.352 -1.503 10 10 DACE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1cc(O)c(O)c(O)c1 2188868488 RZYVVEJXQNQSNR-RCOVLWMOSA-N 303.292 -1.309 10 10 DACE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1O)c1cc(O)c(O)c(O)c1 2188868487 RZYVVEJXQNQSNR-MUWHJKNJSA-N 303.292 -1.309 10 10 DACE Nc1ccc(CC(=O)N[C@@H]2[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1 1865955362 PVGUTTMVJIZBDK-YTLQFRNZSA-N 312.322 -2.273 10 10 DACE Nc1ccc(CS(=O)(=O)N2C[C@H](O)[C@H](O)[C@H]2CO)cc1 2201035819 RWVDTXVESCMZCV-GRYCIOLGSA-N 302.352 -1.503 10 10 DACE Nc1ccc(OCCS(=O)(=O)N[C@H]2CNC[C@H]2O)cc1 2191630373 ZYEPTFOQDWHZPO-NWDGAFQWSA-N 301.368 -1.100 10 10 DACE Nc1ccc(-n2nnc(C(=O)NCC(=O)NCC(=O)O)n2)cc1 1857878507 FKIDGESIUZWOAL-UHFFFAOYSA-N 319.281 -1.825 10 10 DACE COCCN1C(=O)/C(=C/NCCNC(C)=O)C(=O)NC1=S 105490354 ROZRPQANSBGUIO-VQHVLOKHSA-N 314.367 -1.514 10 10 DACE COCCN1C(=O)C(=CNCCNC(C)=O)C(=O)NC1=S 2040475881 ROZRPQANSBGUIO-UHFFFAOYSA-N 314.367 -1.514 10 10 DACE CC(=O)N[C@H]1[C@H](Oc2ccc(N)cc2)O[C@H](CO)[C@@H](O)[C@H]1O 575416085 RWZITXGZJXXMRL-XGFWRYKXSA-N 312.322 -1.409 10 10 DACE NS(=O)(=O)NCCCNC(=O)Cc1ccc(O)c(O)c1 2157535946 AXFOHIHMCWTEDO-UHFFFAOYSA-N 303.340 -1.060 10 10 DACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21 34085617 PHGQZPFEHQOLJM-DXTOWSMRSA-N 308.258 -1.369 10 10 DACE CN1NC(=O)[C@H](CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O 169995790 RPBLKCKYPIVPEL-YUMQZZPRSA-N 303.340 -1.859 10 10 DACE O=C(Cc1ccc(O)c(O)c1)N[C@@H]1CS(=O)(=O)C[C@@H]1O 2177812583 KMAQQJXSQWUARR-KCJUWKMLSA-N 301.320 -1.086 10 10 DACE CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(N)cc1 106381093 RWZITXGZJXXMRL-DGTMBMJNSA-N 312.322 -1.409 10 10 DACE CC(=O)N[C@@H]1[C@H](Oc2ccc(N)cc2)O[C@H](CO)[C@H](O)[C@H]1O 247954321 RWZITXGZJXXMRL-IKOXMDCHSA-N 312.322 -1.409 10 10 DACE NC(=O)[C@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 228498999 ZIUHNMXDFLRVMO-SNVBAGLBSA-N 303.340 -1.587 10 10 DACE [N-]=[N+]=N[C@]1(O)C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO 91365386 VCTHBJXYQYAJGC-INWPNSDISA-N 308.258 -1.020 10 10 DACE Nc1ccc(CS(=O)(=O)NC[C@@H]2NC[C@H](O)[C@@H]2O)cc1 2233970101 CSZPDVCBFCJCJZ-SDDRHHMPSA-N 301.368 -1.618 10 10 DACE Nc1ccc(OCC(=O)NCC2(O)CS(=O)(=O)C2)cc1 2283081549 IYUYYHMIOSKCNM-UHFFFAOYSA-N 300.336 -1.077 10 10 DACE O=C(OC[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 238772102 NUVIRDWXIBOJTE-QSFUFRPTSA-N 316.262 -1.558 10 10 DACE biogenic CNS(=O)(=O)NCC(=O)NCCc1ccc(O)c(O)c1 846639427 OEVBPVYDVIMTPN-UHFFFAOYSA-N 303.340 -1.190 10 10 DACE Nc1ccc(CS(=O)(=O)NCC2(O)CS(=O)(=O)C2)cc1 2283080975 GQSMTKGQCDFWHV-UHFFFAOYSA-N 320.392 -1.152 10 10 DACE NC(=O)CN1O[C@@H]2C(=O)NC(=O)[C@H]2[C@H]1c1ccc(O)c(O)c1 106757998 JYSPTPRVGQHUEU-AXFHLTTASA-N 307.262 -1.487 10 10 DACE O=C(NS(=O)(=O)N1CCNCC1)c1ccc(O)c(O)c1 714310806 PZKPCJQKBMJJQU-UHFFFAOYSA-N 301.324 -1.022 10 10 DACE