smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(=O)n(-c2ccccc2)n1C 1171639 KBKGZMIZNWUBND-UHFFFAOYSA-N 354.366 0.918 10 50 FCCA CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 72442224 AIAIJVSYYFOLQO-OAHLLOKOSA-N 368.503 0.887 10 50 FCCA O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O 3875553 IJNPIHLZSZCGOC-UHFFFAOYSA-N 368.344 0.955 10 50 FCCA in-vitro CCN(CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 100110409 WKXIDLGUGVAHTO-UHFFFAOYSA-N 374.397 0.847 10 50 FCCA O=C(CSc1nnnn1-c1ccccc1)NN1C(=O)CSC1=S 2899699 YNDWGRHFBUJELX-UHFFFAOYSA-N 366.453 0.646 10 50 FCCA CC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(OC)c(COC)c3)CN2C1=O 14742427 XHZXHDRMVQSINR-JYJNAYRXSA-N 361.442 0.809 10 50 FCCA O=C1NC(=O)C(=Cc2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1 1187263 SBTHMTCCJMUMQM-UHFFFAOYSA-N 351.274 0.580 10 50 FCCA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 31425034 QKGHBQJLEHAMKJ-DHGKCCLASA-N 373.318 0.380 10 50 FCCA in-vitro CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CN=[N+]=[N-])O[C@H](OC(C)=O)[C@@H]1OC(C)=O 25630086 LFQWTDKRDROWBN-VJTDZRGJSA-N 373.318 0.380 10 50 FCCA Cc1no[n+]([O-])c1COc1ccccc1/C=C1/C(=O)NC(=S)N=C1O 2939754 WKOLCONPTAKZDY-UHFFFAOYSA-N 360.351 0.950 10 50 FCCA Cc1cc(CC(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1ccc(Cl)cc1 875738704 ZTFRPRFJQZVVQC-UHFFFAOYSA-N 362.817 0.745 10 50 FCCA C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 773741947 YGGBIMSUEILHQU-SECBINFHSA-N 355.350 0.989 10 50 FCCA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 33358910 QKGHBQJLEHAMKJ-KSTCHIGDSA-N 373.318 0.380 10 50 FCCA in-vitro CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCC 1184314 MWQMJNDNGPYTHC-UHFFFAOYSA-N 362.338 0.777 10 50 FCCA biogenic CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16123744 NHNYHKRWHCWHAJ-DGTMBMJNSA-N 373.318 0.380 10 50 FCCA COc1ccc(N(C)CCNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 65364198 OYWOIVANBHNVKJ-CQSZACIVSA-N 369.487 0.919 10 50 FCCA C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 773741950 YGGBIMSUEILHQU-VIFPVBQESA-N 355.350 0.989 10 50 FCCA NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3cc4n(n3)CCO4)cc2)C1 810183313 VBDAYBSHASEITO-CQSZACIVSA-N 369.425 0.907 10 50 FCCA CC(CO)(CO)N/C=C1/C(=O)NC(=O)N(c2cccc3ccccc23)C1=O 2288753 XVGHRKKWCIBCIY-ZROIWOOFSA-N 369.377 0.639 10 50 FCCA O=C1CN(c2ccc(CNC(=O)c3cc(O)nc(C4CC4)n3)cc2)CCN1 1875266949 SUWFDABLRBMMBB-UHFFFAOYSA-N 367.409 0.926 10 50 FCCA O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc21 3964228 MSSUFHMGCXOVBZ-UHFFFAOYSA-N 368.344 0.955 10 50 FCCA in-vitro O=c1/c(=C/c2ccncc2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2 904632 SJZIAZPCOABGMT-APSNUPSMSA-N 366.402 0.917 10 50 FCCA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 226027023 QKGHBQJLEHAMKJ-MRTXSQPYSA-N 373.318 0.380 10 50 FCCA O=C1N=C(O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N1 1160890 ZNKFMGTYJLIMOM-UHFFFAOYSA-N 359.338 0.514 10 50 FCCA CC(CO)(CO)N/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 2286483 ZQTGJSNQYXXWSM-IZZDOVSWSA-N 353.762 0.140 10 50 FCCA CN(C)CCN(C)C[C@@H]1CN(C(=O)c2cccc(O)c2O)C[C@@H]1CO 91643884 RCJCCPJLJAOSBN-ZIAGYGMSSA-N 351.447 0.272 10 50 FCCA COc1ccc(N2CCN(Cc3nc4c([nH]3)c(=O)[nH]c(=O)n4C)CC2)cc1 20533456 UJUANZWUFMTQDZ-UHFFFAOYSA-N 370.413 0.281 10 50 FCCA O=C1NC(=O)C(=Cc2ccc3c(c2Br)OCCO3)C(=O)N1 242155965 WUTJCGWESFBCRN-UHFFFAOYSA-N 353.128 0.970 10 50 FCCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O[C@@H](C)C(=O)O 4725166 TXUNSCVBQOUELZ-QMMMGPOBSA-N 364.379 0.852 10 50 FCCA O=C1NC(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)N1 2979517 LBYRTWPQECKAJJ-UHFFFAOYSA-N 370.159 0.628 10 50 FCCA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1OC(C)=O 252320764 QKGHBQJLEHAMKJ-ZSLBOAEBSA-N 373.318 0.380 10 50 FCCA CCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)NC1=S 1128371 POWDFKWLJUEDCW-KPKJPENVSA-N 356.407 0.773 10 50 FCCA NC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 13424488 ACFPAGDMPKRJAC-ZSOIEALJSA-N 369.333 0.806 10 50 FCCA CCOC(=O)[C@H](C(=O)c1cc(C)nn1C)C1(O)C(=O)c2ccccc2C1=O 20606516 KCVRTJRSGMLZED-AWEZNQCLSA-N 370.361 0.901 10 50 FCCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1O 245236887 WNPOIOPYLLSBQR-SDFXEEBMSA-N 362.382 0.898 10 50 FCCA COc1ccc(N2CCN(c3nc(NCCO)nc(OC)n3)CC2)cc1 2821520 GLSXNYINYUHHCW-UHFFFAOYSA-N 360.418 0.620 10 50 FCCA NC(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)C1 237898491 KQJVYEWALQMQOJ-AWEZNQCLSA-N 363.437 0.642 10 50 FCCA COc1ccc(N2CCN(C(=O)Cn3nc(CO)c(=O)cc3C)CC2)cc1 170598293 DVNCUDHDMZCYTA-UHFFFAOYSA-N 372.425 0.401 10 50 FCCA O=C1N=C(O)/C(=C\c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)C(=O)N1 9046213 OBHYHTLROLBKLV-UHFFFAOYSA-N 354.278 0.026 10 50 FCCA CN(C)c1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 72442227 AIAIJVSYYFOLQO-HNNXBMFYSA-N 368.503 0.887 10 50 FCCA COc1ccc(N2CCN(C(=O)c3cn(CCN)nn3)CC2(C)C)cc1 91818398 NPFZBBIQKWUHHE-UHFFFAOYSA-N 358.446 0.986 10 50 FCCA NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1 2542359 LNUUVOYTGLGONO-BJMVGYQFSA-N 352.393 0.837 10 50 FCCA CC1=CC(O)=C2N(CC(=O)N=[N+]=Cc3cccc([N+](=O)[O-])c3)NC=[N+]2N1 334157298 XYBYANHVRWJQHS-UHFFFAOYSA-P 357.330 0.211 10 50 FCCA CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 72117813 DQLSUCZICYEJEA-UHFFFAOYSA-N 368.503 0.887 10 50 FCCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(N)=O 1147567 FWMMBNXUFPLSAW-UHFFFAOYSA-N 363.395 0.158 10 50 FCCA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O 15636685 QKGHBQJLEHAMKJ-ITGHMWBKSA-N 373.318 0.380 10 50 FCCA in-vitro CC(C)N1CCNC(=O)[C@H]1CC(=O)NCc1ccc(N2CCOCC2)cc1 12305966 DGVSOFQEDVIQFY-GOSISDBHSA-N 374.485 0.738 10 50 FCCA O=c1/c(=C/c2cccnc2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2 904656 XOCGHEBSWKOVDA-SOFYXZRVSA-N 366.402 0.917 10 50 FCCA COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)NC(=S)NC1=O 5577828 OCURWWIGMPNJLH-UHFFFAOYSA-N 365.367 0.317 10 50 FCCA CC(C)N1CCNC(=O)[C@@H]1CC(=O)NCc1ccc(N2CCOCC2)cc1 12305964 DGVSOFQEDVIQFY-SFHVURJKSA-N 374.485 0.738 10 50 FCCA CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O 33358909 QKGHBQJLEHAMKJ-RGDJUOJXSA-N 373.318 0.380 10 50 FCCA in-vitro CC(=O)N1CCN(c2ccc(CNC(=O)c3ccn(C)c(=O)c3)cc2)CC1 225530074 MYBIXUZDHVZGMO-UHFFFAOYSA-N 368.437 0.984 10 50 FCCA CN1C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C(=O)N(C)C1=O 19535444 QXYZPGHLBHHCFA-CQSZACIVSA-N 370.365 0.688 10 50 FCCA biogenic CO[C@@]1(C(=O)O)CC[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O 204908017 GYMHHXBFGSLWQB-DAAOGKKSSA-N 368.338 0.008 10 50 FCCA CN1C(=O)c2ccc(-c3ccc(C=C4C(=O)NC(=O)NC4=O)o3)cc2C1=O 1153249 JHJPCIFNTNRYIK-UHFFFAOYSA-N 365.301 0.922 10 50 FCCA O=C1NC(=O)N(c2ccccc2)C(=O)C1=CN[C@H](Cc1cnc[nH]1)C(=O)O 2049459709 UXCCDSRAZZSBMO-CYBMUJFWSA-N 369.337 0.162 10 50 FCCA O=C(O)CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21 2847384 DPGNAFSBVBXWPH-YPKPFQOOSA-N 373.390 0.791 10 50 FCCA COc1ccc(N2CCC(N[C@@H]3COCC[C@@H]3OCC(N)=O)CC2)cc1 222523916 DMNOAZHFSRNNCY-MSOLQXFVSA-N 363.458 0.913 10 50 FCCA COc1ccc(N2CC3(CN(C(=O)c4cc(=O)n(C)c(=O)n4C)C3)C2)cc1 2100477953 NGDIDKWMIKCVBC-UHFFFAOYSA-N 370.409 0.055 10 50 FCCA O=C1NCCNC12CCN(C1CCN(c3ccc4c(c3)OCO4)CC1)CC2 67770473 BRNPAWPSTSDBMR-UHFFFAOYSA-N 372.469 0.938 10 50 FCCA Cn1nc([C@@H]2C[C@@H](O)[C@@H](CNCc3ccc4c(c3)CCO4)C2)n(C)c1=O 952890605 WLXHFSMMWKAQMB-ARFHVFGLSA-N 358.442 0.698 10 50 FCCA COc1ccc(N2CC3(CN(C(=O)Cn4cc(C)c(O)nc4=O)C3)C2)cc1 2100554786 BSNLIOQFXTTYMS-UHFFFAOYSA-N 370.409 0.615 10 50 FCCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O[C@H](C)C(=O)O 4845615 OQUISJLLQDJVBA-SECBINFHSA-N 362.338 0.981 10 50 FCCA CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O 39304209 QKGHBQJLEHAMKJ-RKQHYHRCSA-N 373.318 0.380 10 50 FCCA in-vitro CO[C@H]1CS(=O)(=O)C[C@@H]1NC1CCN(c2ccc3c(c2)OCO3)CC1 1565525483 XGLPBUBRWWFCBU-YOEHRIQHSA-N 368.455 0.786 10 50 FCCA CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 88466205 NHNYHKRWHCWHAJ-HTOAHKCRSA-N 373.318 0.380 10 50 FCCA O=C(NC1CC1)[C@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CCN1 72164624 KORBAILPIRYYEG-QGZVFWFLSA-N 372.469 0.937 10 50 FCCA COc1ccc(N2CCN(c3c(NCCCN(C)C)c(=O)c3=O)CC2)cc1 218233949 SMVVKEYTWKACAP-UHFFFAOYSA-N 372.469 0.981 10 50 FCCA CC(=O)N1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@@H](O)C1 91770723 LWQCMZZFHSQQSR-KRWDZBQOSA-N 361.442 0.909 10 50 FCCA COc1ccc(N2CCN(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)CC2)cc1 426490234 MNYIVYAJQHQTLP-INIZCTEOSA-N 373.413 0.946 10 50 FCCA c1cc2c(cc1N1CCC(N3CCO[C@@H](c4nn[nH]n4)C3)CC1)OCO2 2100473728 WQECAPPUIHKZEC-MRXNPFEDSA-N 358.402 0.971 10 50 FCCA NC(=O)c1ccc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)nc1 237744674 MXSRXNSDKKNZDU-UHFFFAOYSA-N 357.389 0.659 10 50 FCCA O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21 3875804 OZTBHAGJSKTDGM-UHFFFAOYSA-N 368.344 0.955 10 50 FCCA in-vitro CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 4755244 LCYXGYOIDRNFKP-UHFFFAOYSA-N 350.352 0.463 10 50 FCCA CN1C(=O)C(=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O 4052564 CPXZGMBARJZADU-UHFFFAOYSA-N 374.353 0.865 10 50 FCCA COC(=O)c1c(NC(=O)C[C@@H]2NCCNC2=O)sc2c1CCCC2 54240844 MITCBABBSMXUOC-JTQLQIEISA-N 351.428 0.830 10 50 FCCA COC(=O)CC1=N[N+](=c2[nH]c3ccccc3s2)C(=O)/C1=C(/C)NC#N 334157460 WJSFGWWGIOGNDY-UHFFFAOYSA-O 356.387 0.806 10 50 FCCA COc1ccc(N2CCN(c3c(NCCN(C)C)c(=O)c3=O)CC2)cc1 218397960 MRWITJIFFSPQGC-UHFFFAOYSA-N 358.442 0.591 10 50 FCCA CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O 67934967 AMHVPCCJKIQNLH-CBAPKCEASA-N 368.242 0.535 10 50 FCCA Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 1148287 JXPUAEGUABUULM-RIYZIHGNSA-N 360.395 0.922 10 50 FCCA CC1=CC(O)=C2N(CC(=O)N=[N+]=Cc3ccc4c(c3)OCO4)NC=[N+]2N1 334158882 DEKBFGXPCBTEDI-UHFFFAOYSA-P 356.342 0.031 10 50 FCCA O=C(O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br 2303519 WZGHXEZBJANHMZ-UHFFFAOYSA-N 369.127 0.662 10 50 FCCA O=C(NC1CC1)[C@@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CCN1 72164623 KORBAILPIRYYEG-KRWDZBQOSA-N 372.469 0.937 10 50 FCCA Cc1no[n+]([O-])c1COc1cccc(/C=C2/C(=O)NC(=S)N=C2O)c1 3231436 HZYAOGJQYRMUPI-UHFFFAOYSA-N 360.351 0.950 10 50 FCCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 2082945820 GBOAZDATRQVYKG-JTQLQIEISA-N 365.342 0.193 10 50 FCCA COc1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)O)N3)CC2)cc1F 952889331 YWPQZUZYODUFKI-KGLIPLIRSA-N 351.378 0.688 10 50 FCCA O=C1CO[C@@]2(CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)CN1 1772813044 UKGCTHSFUMURAO-IBGZPJMESA-N 359.426 0.975 10 50 FCCA CCN1CCO[C@@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)C1 237013940 CJEMSWGFTMIRMT-QGZVFWFLSA-N 350.438 0.572 10 50 FCCA O=C1NC(=S)NC(=O)C1=C/C=C/C=C/c1c(O)[nH]c(=S)[nH]c1=O 5220203 VQEXRNPMSNIPEO-NRNIAZNESA-N 350.381 0.165 10 50 FCCA CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H](OC(C)=O)[C@@H]1OC(C)=O 25630093 LFQWTDKRDROWBN-RGDJUOJXSA-N 373.318 0.380 10 50 FCCA biogenic NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3cc4n(n3)CCO4)cc2)C1 810183312 VBDAYBSHASEITO-AWEZNQCLSA-N 369.425 0.907 10 50 FCCA O=C1CO[C@]2(CCN(C3CCN(c4ccc5c(c4)OCO5)CC3)C2)CN1 1772813045 UKGCTHSFUMURAO-LJQANCHMSA-N 359.426 0.975 10 50 FCCA O=C1NC(=O)N(c2ccccc2)C(=O)C1=CN[C@@H](Cc1cnc[nH]1)C(=O)O 2049459710 UXCCDSRAZZSBMO-ZDUSSCGKSA-N 369.337 0.162 10 50 FCCA CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 33362829 NHNYHKRWHCWHAJ-RKQHYHRCSA-N 373.318 0.380 10 50 FCCA biogenic CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@H]1OC(C)=O 221898848 QKGHBQJLEHAMKJ-VJTDZRGJSA-N 373.318 0.380 10 50 FCCA COC(=O)c1c(NC(=O)C[C@H]2NCCNC2=O)sc2c1CCCC2 54240842 MITCBABBSMXUOC-SNVBAGLBSA-N 351.428 0.830 10 50 FCCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\NCCCO 19595332 OJLZOERRGLHYOM-FLIBITNWSA-N 368.187 0.888 10 50 FCCA CN1C(=O)/C(=C\c2c(NCCO)nc3ccccn3c2=O)SC1=S 5413958 PUKWZODZRWOYJH-CSKARUKUSA-N 362.436 0.930 10 50 FCCA O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)NCc1ccco1 5101979 WVSAOIBXHZTBHF-UHFFFAOYSA-N 369.333 0.724 10 50 FCCA COc1ccc(N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)cc1 9356351 OWQJIYDZESXCCS-UHFFFAOYSA-N 370.413 0.296 10 50 FCCA COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N=C2O)c2ccccc21 2314524 LWMSFFZKKSPGPP-UHFFFAOYSA-N 370.365 0.994 10 50 FCCA CC(=O)N1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H](O)C1 91770721 LWQCMZZFHSQQSR-QGZVFWFLSA-N 361.442 0.909 10 50 FCCA CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/c2nonc2N2CCOCC2)CO1 225423258 YTGHWSSNSYINFR-UHFFFAOYSA-N 359.319 0.148 10 50 FCCA COc1ccc(N2CCN(CC(=O)N3CCC(C(N)=O)CC3)CC2)cc1 54172787 AKCCWFDGEFSKPF-UHFFFAOYSA-N 360.458 0.541 10 50 FCCA CO[C@@H]1CS(=O)(=O)C[C@H]1NC1CCN(c2ccc3c(c2)OCO3)CC1 670460373 XGLPBUBRWWFCBU-RHSMWYFYSA-N 368.455 0.786 10 50 FCCA CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O 220579490 QKGHBQJLEHAMKJ-NDKCEZKHSA-N 373.318 0.380 10 50 FCCA CO[C@H]1C[C@](N)(C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 2325774666 HDKGGMGZWUZSGB-UJKQEGAGSA-N 351.422 0.909 10 50 FCCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O 245236886 WNPOIOPYLLSBQR-RSLFNQERSA-N 362.382 0.898 10 50 FCCA CC(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253476021 NHNYHKRWHCWHAJ-VJTDZRGJSA-N 373.318 0.380 10 50 FCCA Cc1c(CNC(=O)c2cn([C@@H]3COC[C@H]3O)nn2)n(C)c2ccccc12 888093817 VMPRRICWAHNMGO-IAGOWNOFSA-N 355.398 0.940 10 50 FCCA NC(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)C1 237898409 KQJVYEWALQMQOJ-CQSZACIVSA-N 363.437 0.642 10 50 FCCA COc1ccc(N2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)CC2(C)C)cc1 77456701 LQOYLJOXDIRHJL-UHFFFAOYSA-N 358.398 0.813 10 50 FCCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O[C@H](C)C(=O)O 4725167 TXUNSCVBQOUELZ-MRVPVSSYSA-N 364.379 0.852 10 50 FCCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc([N+](=O)[O-])c1O 36142715 KZCQVGBNIZXOJL-UHFFFAOYSA-N 351.340 0.908 10 50 FCCA CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC 1202151 ZZUZYUIFCODECY-YRNVUSSQSA-N 362.338 0.729 10 50 FCCA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 4845614 OQUISJLLQDJVBA-VIFPVBQESA-N 362.338 0.981 10 50 FCCA COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O 169302470 WNPOIOPYLLSBQR-OXRQTFEDSA-N 362.382 0.898 10 50 FCCA O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2cc(S(=O)(=O)O)ccc21 4783235 OKONMFPEKSWGEU-UHFFFAOYSA-N 368.344 0.955 10 50 FCCA in-vitro CN(C)S(=O)(=O)CCNC1CCN(c2ccc3c(c2)OCO3)CC1 67712900 DSKVNECEDZRJJR-UHFFFAOYSA-N 355.460 0.865 10 50 FCCA COc1ccc(N(C)CCNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1 65364199 OYWOIVANBHNVKJ-AWEZNQCLSA-N 369.487 0.919 10 50 FCCA COc1ccc(N(C)CCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 67613254 LBPFSXSQTLOTQH-UHFFFAOYSA-N 369.487 0.919 10 50 FCCA CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 33362830 NHNYHKRWHCWHAJ-RGDJUOJXSA-N 373.318 0.380 10 50 FCCA CC(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253476020 NHNYHKRWHCWHAJ-QNSTZXKLSA-N 373.318 0.380 10 50 FCCA COc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OCc1c(C)no[n+]1[O-] 2937031 SIKPAPAVWFRHNE-UHFFFAOYSA-N 374.309 0.794 10 50 FCCA Cc1ccnc2nc(C(=O)NCc3ccc(N4CCNCC4)c(F)c3)nn12 237875811 DZEMJWNGJVSYAH-UHFFFAOYSA-N 369.404 0.911 10 50 FCCA COc1ccc(N2CC3(CN(C(=O)c4n[nH]c(-n5cnnc5)n4)C3)C2)cc1 2356146808 WNCGRWZTFCWHHN-UHFFFAOYSA-N 366.385 0.356 10 50 FCCA O=C(COc1ccc(/C=C2/C(=O)NC(=O)N=C2O)cc1)NC[C@@H]1CCCO1 9045549 GYVNKTLXQHGFRW-ZDUSSCGKSA-N 373.365 0.950 10 50 FCCA O=C(COc1ccc(/C=C2/C(=O)NC(=O)N=C2O)cc1)NC[C@H]1CCCO1 9045560 GYVNKTLXQHGFRW-CYBMUJFWSA-N 373.365 0.950 10 50 FCCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 2082945821 GBOAZDATRQVYKG-SNVBAGLBSA-N 365.342 0.193 10 50 FCCA Cc1no[n+]([O-])c1COc1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1 2930725 MZRJXYQKXVDFLP-UHFFFAOYSA-N 360.351 0.950 10 50 FCCA CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 25725105 NHNYHKRWHCWHAJ-MBJXGIAVSA-N 373.318 0.380 10 50 FCCA [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCN 6691152 VCQSTKKJKNUQBI-UHFFFAOYSA-N 350.416 0.355 10 50 FCCA in-vitro c1cc2c(cc1N1CCC(N3CCO[C@H](c4nn[nH]n4)C3)CC1)OCO2 2100473726 WQECAPPUIHKZEC-INIZCTEOSA-N 358.402 0.971 10 50 FCCA Cc1nc(S(=O)(=O)NCc2ccc(N3CCNCC3)c(F)c2)cn1C 237777858 VDBLTVKXFILANP-UHFFFAOYSA-N 367.450 0.756 10 50 FCCA CCOC(=O)[C@@H](C(=O)c1cc(C)nn1C)C1(O)C(=O)c2ccccc2C1=O 20606514 KCVRTJRSGMLZED-CQSZACIVSA-N 370.361 0.901 10 50 FCCA CN1C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(=O)N(C)C1=O 19535441 QXYZPGHLBHHCFA-AWEZNQCLSA-N 370.365 0.688 10 50 FCCA biogenic COc1ccc(N2CC3(CN(C(=O)CN4C(=O)NC(C)(C)C4=O)C3)C2)cc1 2100537754 UEUAOLFPDOREEJ-UHFFFAOYSA-N 372.425 0.674 10 50 FCCA CC(=O)OC[C@@H]1O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 253476019 NHNYHKRWHCWHAJ-MRTXSQPYSA-N 373.318 0.380 10 50 FCCA CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4293795 NHNYHKRWHCWHAJ-PEBLQZBPSA-N 373.318 0.380 10 50 FCCA CCN1CCO[C@H](C(=O)NCc2ccc(N3CCNCC3)c(F)c2)C1 237014144 CJEMSWGFTMIRMT-KRWDZBQOSA-N 350.438 0.572 10 50 FCCA