smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features OCCN1CCN(Cc2ccccc2O)CC1 23281216 MNOLDPYEKXWJJK-UHFFFAOYSA-N 236.315 0.502 10 50 BCCA C[C@H](C(=O)NCc1ccc(O)cc1O)N(C)C 426359382 CAUYDEMSLZZVOG-MRVPVSSYSA-N 238.287 0.664 10 50 BCCA C[C@]1(C(=O)O)NCCc2cc(O)c(O)cc21 3847274 XHGLVMDBZZZXDP-NSHDSACASA-N 223.228 0.543 10 50 BCCA aggregator,endogenous,in-man Cc1cc(C=C2C(=O)NC(=O)NC2=O)oc1C 5680934 BAOBJFLXBJLRSO-UHFFFAOYSA-N 234.211 0.646 10 50 BCCA CC1=NNC(=O)C1=CNCc1cccnc1 2041706291 LCRHZSROPJJLDP-UHFFFAOYSA-N 216.244 0.561 10 50 BCCA O=C(O)COC(=O)c1cc(O)c(O)c(O)c1 222780355 KAMUQJYKBDAMKC-UHFFFAOYSA-N 228.156 0.045 10 50 BCCA Nc1ccc(CN2C(=O)CNC2=O)cc1 20281501 SGGSGUYOKGSMFE-UHFFFAOYSA-N 205.217 0.321 10 50 BCCA in-vitro Nc1ccc(OCCN2CCOCC2)cc1 19731839 ZHFFNLQQANCJEQ-UHFFFAOYSA-N 222.288 0.980 10 50 BCCA in-vitro C[C@H](C(=O)O)N1C(=O)CSC1=S 966851 STSZELICBFRQES-GSVOUGTGSA-N 205.260 0.320 10 50 BCCA NC(=O)[C@@H]1CCCN(Cc2ccc(N)cc2)C1 22167483 LTKSBKLJMOYVAC-LLVKDONJSA-N 233.315 0.966 10 50 BCCA O=C1NC(=O)C(=Cc2ccccc2F)C(=O)N1 2981348 BQRYUINJQDRHKL-UHFFFAOYSA-N 234.186 0.575 10 50 BCCA C[C@@]1(C(=O)O)NCCc2cc(O)c(O)cc21 1584201 XHGLVMDBZZZXDP-LLVKDONJSA-N 223.228 0.543 10 50 BCCA aggregator,biogenic,in-vitro O=C1NC(=O)C(=CNC2CCCCC2)C(=O)N1 100502427 GFPIQZBNRHCDPV-UHFFFAOYSA-N 237.259 0.159 10 50 BCCA N[C@@H](CCCc1ccc(O)c(O)c1)C(=O)O 1857532204 PMMNPSZBLROCSD-QMMMGPOBSA-N 225.244 0.832 10 50 BCCA Cc1cccc(N2C(=O)NC(=O)/C(=C/N)C2=O)c1 6090322 OMXWJKOFEVBEAD-TWGQIWQCSA-N 245.238 0.420 10 50 BCCA CC1(C)OC(=O)C(=CNC(=O)C2CC2)C(=O)O1 1382488 JURBVEMVHPUBDS-UHFFFAOYSA-N 239.227 0.233 10 50 BCCA CCOC(=O)c1[nH]c(=O)[nH]c1CSCCO 18222562 OXAVGCDVMDQTRQ-UHFFFAOYSA-N 246.288 0.105 10 50 BCCA CO[C@H]1C=C[C@](CNC(C)=O)(OC)O1 34590141 WYYSSBCWGXBDPX-BDAKNGLRSA-N 201.222 0.024 10 50 BCCA CN1C(=O)NC(=O)/C(=C\c2ccoc2)C1=O 440835 NGGWPFQNJJEZJY-QPJJXVBHSA-N 220.184 0.371 10 50 BCCA O=C(O)CCN1C(=O)CSC1=S 1627166 SWAHCTPCIUXXTQ-UHFFFAOYSA-N 205.260 0.321 10 50 BCCA biogenic,in-vitro COc1ccc(N2CCN(CC(N)=O)CC2)cc1 55058912 ULOYWEKSJIMGFD-UHFFFAOYSA-N 249.314 0.303 10 50 BCCA CS(=O)(=O)NCCc1ccc(N)cc1 5141396 RNAMKLJJDLTUPV-UHFFFAOYSA-N 214.290 0.361 10 50 BCCA COc1ccc(N2CCNCC2)cc1O 16698100 JEITXSUTZNDIBO-UHFFFAOYSA-N 208.261 0.810 10 50 BCCA in-vitro O=C1NC(=S)NC(=O)C1=Cc1ccccc1O 40239 RGLBWQAEHZVAMS-UHFFFAOYSA-N 248.263 0.307 10 50 BCCA O=C1NC(=O)C(=Cc2cccc(O)c2)C(=O)N1 2981439 UPFASLMHCOQDJG-UHFFFAOYSA-N 232.195 0.142 10 50 BCCA Nc1ccc(OC[C@@H](O)Cn2ccnc2)cc1 4997853 IPNAHQWRBPXANI-NSHDSACASA-N 233.271 0.905 10 50 BCCA CNC[C@@H](c1ccc(O)c(O)c1)S(=O)(=O)O 28256102 TYYGQMPOZGEFQL-VIFPVBQESA-N 247.272 0.246 10 50 BCCA in-vitro CNC[C@H](c1ccc(O)c(O)c1)S(=O)(=O)O 28256107 TYYGQMPOZGEFQL-SECBINFHSA-N 247.272 0.246 10 50 BCCA in-vitro Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 8974446 KMTSJYDQRLPDJW-UHFFFAOYSA-N 245.238 0.657 10 50 BCCA COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 19861870 XBBDACCLCFWBSI-ZETCQYMHSA-N 211.217 0.141 10 50 BCCA biogenic,in-man C[C@@H]([N+](=O)[O-])[C@]1(O)CC(=O)c2ccccc2C1=O 334160571 HTEJQUKWBHHKMP-JMCQJSRRSA-N 249.222 0.852 10 50 BCCA Cc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)o1 229134 KEEUWFZZLWYNRG-VMPITWQZSA-N 234.211 0.680 10 50 BCCA CCOC(=O)CN1C(=O)CSC1=S 1319162 QDRLGCJQLOXVLY-UHFFFAOYSA-N 219.287 0.410 10 50 BCCA CC(=O)NC1=NN(c2ccccc2)C(=O)C1 286792 BSNHWIKRKKJFPZ-UHFFFAOYSA-N 217.228 0.873 10 50 BCCA COc1ccc(N(CC(=O)O)CC(=O)O)cc1 7275486 FTEFUVAUCUCFIK-UHFFFAOYSA-N 239.227 0.671 10 50 BCCA COc1ccc(N2CCN(C(N)=O)CC2)cc1 386755 LPCCVVIZOOFKJX-UHFFFAOYSA-N 235.287 0.896 10 50 BCCA CCn1cc(/N=[N+](\[O-])c2cn(CC)nn2)nn1 4743902 XVIJGAOKSCPMAL-WJDWOHSUSA-N 236.239 0.835 10 50 BCCA Cc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)o1 22016916 YHRBDTFSELRHDT-NSCUHMNNSA-N 246.222 0.894 10 50 BCCA CO[C@@H]1C=C[C@](CNC(C)=O)(OC)O1 34590145 WYYSSBCWGXBDPX-IUCAKERBSA-N 201.222 0.024 10 50 BCCA [N-]=[N+]=NCCOCCOCCC(=O)O 79016527 IEHDSRSXQAOLJT-UHFFFAOYSA-N 203.198 0.805 10 50 BCCA COc1ccccc1C=C1C(=O)NC(=O)NC1=O 9330793 AYVCVCZXKMIXRW-UHFFFAOYSA-N 246.222 0.445 10 50 BCCA CCOC(=O)[C@@H]1Cc2cc(O)c(O)cc2CN1 96027742 KFBIWNNMPTWJEC-VIFPVBQESA-N 237.255 0.675 10 50 BCCA CCN(CC)C(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1 299776841 HOCOJOZXXIFION-SFYZADRCSA-N 211.269 0.896 10 50 BCCA O=C(O)c1cc2cc(O)c(O)cc2oc1=O 13337194 STCWBNGIVIFZHI-UHFFFAOYSA-N 222.152 0.902 10 50 BCCA in-vitro Nc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] 100999688 LEMMUGAREOZFFY-UHFFFAOYSA-N 227.223 0.842 10 50 BCCA C[C@@H]([N+](=O)[O-])[C@@]1(O)CC(=O)c2ccccc2C1=O 334160573 HTEJQUKWBHHKMP-KRTXAFLBSA-N 249.222 0.852 10 50 BCCA CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(C)C 44138436 IAJKURMPCPRMHC-VIFPVBQESA-N 238.287 0.317 10 50 BCCA in-vitro Nc1ccc(OC[C@H](O)Cn2ccnc2)cc1 4997852 IPNAHQWRBPXANI-LLVKDONJSA-N 233.271 0.905 10 50 BCCA CN1C(=O)NC(=O)/C(=C\c2cccc(O)c2)C1=O 440837 ILILANCKAJQRGM-RMKNXTFCSA-N 246.222 0.484 10 50 BCCA O=C1NN=CC1=CNc1ccccc1O 1857777757 CLHWGLKLWYNXJZ-UHFFFAOYSA-N 203.201 0.804 10 50 BCCA CN(C)Cc1cc(S(=O)(=O)O)ccc1O 670422499 ZIHDXTNONRIHSD-UHFFFAOYSA-N 231.273 0.701 10 50 BCCA CC(=O)N(C(C)=O)N1C(=O)CSC1=S 1319218 QASDIQBQSQLCHF-UHFFFAOYSA-N 232.286 0.157 10 50 BCCA N[C@@H](CSc1nccs1)C(=O)O 2511796 ULBLKXPBISVARU-BYPYZUCNSA-N 204.276 0.647 10 50 BCCA in-vitro COc1ccc(N2CCN(CCN)CC2)cc1 19266611 AOPSZOVWAGGDCI-UHFFFAOYSA-N 235.331 0.776 10 50 BCCA Nc1ccc(OCC(=O)N2CCOCC2)cc1 52111 WGXAEWROXXXTPJ-UHFFFAOYSA-N 236.271 0.506 10 50 BCCA in-vitro NC(=O)c1n[nH]cc1NCc1ccccc1O 1431748 ULDMECQCUGYHIE-UHFFFAOYSA-N 232.243 0.826 10 50 BCCA COC(=O)[C@H](Cc1ccc(N)cc1)NC(C)=O 4899419 DNSLMVHBZCGJNH-NSHDSACASA-N 236.271 0.489 10 50 BCCA CNS(=O)(=O)CCc1ccc(N)cc1 34067370 SDXLSPCIRDEJKT-UHFFFAOYSA-N 214.290 0.361 10 50 BCCA C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O 125025 CJCSPKMFHVPWAR-SNVBAGLBSA-N 211.217 0.442 10 50 BCCA biogenic,investigational O=C(O)CNCc1cc(C(=O)O)ccc1O 389806 ZASGCNOMAYYQIX-UHFFFAOYSA-N 225.200 0.265 10 50 BCCA O=C1c2cc3ccccc3cc2C(=O)C1(O)O 4521191 YEKNOJJZNVJMMZ-UHFFFAOYSA-N 228.203 0.900 10 50 BCCA in-vitro COc1cccc(CN2CCNCC2)c1O 38086700 NIMJOSWOYODNCJ-UHFFFAOYSA-N 222.288 0.806 10 50 BCCA [N-]=[N+]=NCCOCCOCCOCCON 200766292 WSRXFPCTWIFEOF-UHFFFAOYSA-N 234.256 0.237 10 50 BCCA in-vitro CN1CCN(C(=O)COc2ccc(N)cc2)CC1 19816802 IKTPGVJDWUQQEL-UHFFFAOYSA-N 249.314 0.422 10 50 BCCA Nc1ccc(N2C(=O)CSCC2=O)cc1 406423 NGWVCERYOUSODZ-UHFFFAOYSA-N 222.269 0.875 10 50 BCCA O=C1NC(=O)C(=CNc2cccc(F)c2)C(=O)N1 100430796 FWFQYHJRFUEAFF-UHFFFAOYSA-N 249.201 0.488 10 50 BCCA Nc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 8703670 QRSAYPXWBFJXBT-SSDOTTSWSA-N 220.228 0.706 10 50 BCCA in-vitro [N-]=[N+]=NCCC(=O)N(CC(=O)O)C1CC1 1615002347 WWKPAHAWSUAPRF-UHFFFAOYSA-N 212.209 0.762 10 50 BCCA CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 3002760 ZCMFPXRGEZDRGI-UHFFFAOYSA-N 249.226 0.095 10 50 BCCA CC(C)(C)C(=O)C(=O)C(O)(O)C(=O)C(C)(C)C 43199318 NUJYUWKARIEWLH-UHFFFAOYSA-N 244.287 0.467 10 50 BCCA CNS(=O)(=O)Cc1ccc(N)cc1 2567350 CIWNHTXCBHTWRV-UHFFFAOYSA-N 200.263 0.318 10 50 BCCA in-vitro [N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1 40834007 ZMZUOTZOCOMDDO-UHFFFAOYSA-N 238.247 0.741 10 50 BCCA in-vitro [N-]=[N+]=NCCOCCOCCOCCO 6753324 MBQYGQMGPFNSAP-UHFFFAOYSA-N 219.241 0.339 10 50 BCCA in-vitro Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 2981351 NEWBESJIUIWGMS-UHFFFAOYSA-N 230.223 0.744 10 50 BCCA CCn1cc(/N=[N+](\O)c2cn(CC)nn2)nn1 225430310 VQXCITSEKMHALH-UHFFFAOYSA-N 237.247 0.727 10 50 BCCA COCCNCCOCCOCCN=[N+]=[N-] 1911531611 RENSUAVUNVUBKT-UHFFFAOYSA-N 232.284 0.566 10 50 BCCA NC(=O)C1CCN(c2ccc(N)cc2)CC1 22218861 SXFSOZCNRLOVFG-UHFFFAOYSA-N 219.288 0.971 10 50 BCCA in-vitro Nc1ccc(CN2CCS(=O)(=O)CC2)cc1 55345824 TZMCILRCGMFRJC-UHFFFAOYSA-N 240.328 0.499 10 50 BCCA Nc1ccc(NC(=O)CN2CCOCC2)cc1 20081345 STBXWCPKHDZQSX-UHFFFAOYSA-N 235.287 0.540 10 50 BCCA in-vitro O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1O 395944 FAOXEJASUZLAID-VIFPVBQESA-N 235.239 0.968 10 50 BCCA CN(C)c1ccc(CN(CCO)CCO)cc1 279863 SHHMXXPNTMGNNQ-UHFFFAOYSA-N 238.331 0.539 10 50 BCCA [N-]=[N+]=N[C@@H]1C=CC[C@@H](C(=O)NCC(=O)O)C1 952963422 IQSPORKNOYADCP-RNFRBKRXSA-N 224.220 0.832 10 50 BCCA O=C(O)CCCN1C(=O)CSC1=S 1774573 KCDHBLVYRSYUBV-UHFFFAOYSA-N 219.287 0.712 10 50 BCCA in-vitro CC(=O)C(=O)[C@@]12CC[C@@H](O1)[C@H]1COC(=O)[C@@]12C 4087839 AJIHNNVFCAPNDV-GAJNKVMBSA-N 238.239 0.255 10 50 BCCA CN(C)c1ccc(CNc2nnn[nH]2)cc1 13479652 VJBVETOENAACAZ-UHFFFAOYSA-N 218.264 0.878 10 50 BCCA COc1ccc(-n2nnnc2CC(C)=O)cc1 2325822445 XXOXPKQLONZUOV-UHFFFAOYSA-N 232.243 0.802 10 50 BCCA O=C1NC(=O)C(=Cc2cccs2)C(=O)N1 2859852 VNCNRGORRVUAOZ-UHFFFAOYSA-N 222.225 0.498 10 50 BCCA CO/N=[N+](/O)C[C@@H](O)COc1ccccc1 225290939 IOUDSBLRPADFAC-SECBINFHSA-N 227.240 0.842 10 50 BCCA CO/N=[N+](/O)C[C@H](O)COc1ccccc1 225290908 IOUDSBLRPADFAC-VIFPVBQESA-N 227.240 0.842 10 50 BCCA Cc1ccc(N2C(=O)NC(=O)/C(=C/N)C2=O)cc1 6488019 BKZPRZBTKGGOSP-TWGQIWQCSA-N 245.238 0.420 10 50 BCCA Cn1ccc2c(-c3c[nH]c(=O)[nH]c3=O)ccnc21 72171731 NQJQSYMSLFUFSM-UHFFFAOYSA-N 242.238 0.617 10 50 BCCA CC1=NN(c2ccc(N)cc2)C(=O)[C@H]1CCO 5191959 DPPAGCJVWKAMJW-NSHDSACASA-N 233.271 0.990 10 50 BCCA O=C(O)C1=NN(c2ccccc2)C(=O)C1 12351253 IMZSHPUSPMOODC-UHFFFAOYSA-N 204.185 0.864 10 50 BCCA in-vitro O=C1NC(=O)C(=Cc2ccoc2)C(=O)N1 2941264 RFPLSTJCVBSEJN-UHFFFAOYSA-N 206.157 0.029 10 50 BCCA N[C@@]1(C(=O)O)CCN(Cc2ccccc2O)C1 67677080 PSJDXWDEGSFFHV-LBPRGKRZSA-N 236.271 0.380 10 50 BCCA O=C(O)[C@@H]1C[C@H]1C(=O)NCc1ccccc1O 228402161 FRTRGISERIPQSW-RKDXNWHRSA-N 235.239 0.729 10 50 BCCA Nc1ccc(N2CCN(CCO)CC2)cc1 19316086 HCDBHFCQLBZAAZ-UHFFFAOYSA-N 221.304 0.383 10 50 BCCA in-vitro Cc1cccc(NC=C2C(=O)NC(=O)NC2=O)c1 5647838 FLWGDCKFEVAYJE-UHFFFAOYSA-N 245.238 0.657 10 50 BCCA O=C1NC(=O)C(=CNc2cccc(O)c2)C(=O)N1 2832193 IUPGSWOCINPJKL-UHFFFAOYSA-N 247.210 0.054 10 50 BCCA CN(C)c1ccc(CN2CCOC(=O)C2=O)cc1 2864529 SFJNMOHEJMSYDN-UHFFFAOYSA-N 248.282 0.638 10 50 BCCA O=C1NC(=O)C(=CNCc2ccccc2)C(=O)N1 20073757 QZWUFSREKKHPNW-UHFFFAOYSA-N 245.238 0.026 10 50 BCCA S=C1NNC2(NN1)C1CC3CC(C1)CC2C3 8676880 BCGXCSKERKGFBP-UHFFFAOYSA-N 238.360 0.626 10 50 BCCA CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1 187230 KLVRHZIOWMWJOC-JXMROGBWSA-N 231.255 0.933 10 50 BCCA CC(=O)N1CCN(c2ccc(N)cc2)CC1 156781 AFVUJJNEILZYJQ-UHFFFAOYSA-N 219.288 0.937 10 50 BCCA in-vitro CO[C@@H]1C=C[C@@](CNC(C)=O)(OC)O1 34590146 WYYSSBCWGXBDPX-DTWKUNHWSA-N 201.222 0.024 10 50 BCCA N[C@]1(C(=O)O)CCN(Cc2ccccc2O)C1 67677077 PSJDXWDEGSFFHV-GFCCVEGCSA-N 236.271 0.380 10 50 BCCA CN1CCN(c2ccc(CN)cc2)CC1 158909 MZFQGKRIWIKPBT-UHFFFAOYSA-N 205.305 0.897 10 50 BCCA in-vitro NCCC(=O)NCCc1ccc(O)c(O)c1 6091859 KGZWXTYWZFMLSQ-UHFFFAOYSA-N 224.260 0.105 10 50 BCCA in-vitro O=C1C[C@@H](S(=O)(=O)O)c2ccccc2C1=O 2028933 GPGQGNSBDPJXPW-SECBINFHSA-N 240.236 0.771 10 50 BCCA COCCOCCOCCOCCN=[N+]=[N-] 71771961 FFOZZVDSANUDAE-UHFFFAOYSA-N 233.268 0.993 10 50 BCCA in-vitro Nc1ccc(N2CCCS2(=O)=O)cc1 11847682 BISNTORNTSHTAX-UHFFFAOYSA-N 212.274 0.809 10 50 BCCA in-vitro CCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O 19595264 MWWYBWDSQBKRHH-UHFFFAOYSA-N 239.275 0.310 10 50 BCCA NC(=O)[C@H]1CCCN(Cc2ccc(N)cc2)C1 22167485 LTKSBKLJMOYVAC-NSHDSACASA-N 233.315 0.966 10 50 BCCA [N-]=[N+]=NS(=O)(=O)n1nnc2ccccc21 94781626 AYOJLIHUPZVAHM-UHFFFAOYSA-N 224.205 0.835 10 50 BCCA C[C@H]([N+](=O)[O-])[C@]1(O)CC(=O)c2ccccc2C1=O 334160572 HTEJQUKWBHHKMP-JVXZTZIISA-N 249.222 0.852 10 50 BCCA CN1CCN(CCOc2ccc(N)cc2)CC1 19731859 PODGLCSJCBYFGC-UHFFFAOYSA-N 235.331 0.895 10 50 BCCA Nc1sccc1C(=O)N1CCOCC1 6537102 IJYQBGKDIWBKLK-UHFFFAOYSA-N 212.274 0.803 10 50 BCCA in-vitro [N-]=[N+]=NCCOCCOCCS(=O)(=O)O 396176561 GBEOYHHTRHXIRM-UHFFFAOYSA-N 239.253 0.218 10 50 BCCA [N-]=[N+]=NCCOCCOCCOCC(=O)O 34557865 GIXBCECBLAEYKA-UHFFFAOYSA-N 233.224 0.431 10 50 BCCA [N-]=[N+]=NCCOCCOCCOCCCO 258837810 UUSDGPCVMBHTRJ-UHFFFAOYSA-N 233.268 0.729 10 50 BCCA Nc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 8703671 QRSAYPXWBFJXBT-ZETCQYMHSA-N 220.228 0.706 10 50 BCCA in-vitro O=C1C[C@H](S(=O)(=O)O)c2ccccc2C1=O 2028932 GPGQGNSBDPJXPW-VIFPVBQESA-N 240.236 0.771 10 50 BCCA CCC1CCC2(CC1)NNC(=S)NN2 8828597 YGDFYTXKTIMKDV-UHFFFAOYSA-N 214.338 0.770 10 50 BCCA CCCC(=O)NC=C1C(=O)OC(C)(C)OC1=O 1382492 SMTCCINVXKELPN-UHFFFAOYSA-N 241.243 0.623 10 50 BCCA CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 53226479 SVEBYYWCXTVYCR-LBPRGKRZSA-N 239.271 0.921 10 50 BCCA in-man NC(=O)C1(NCc2ccc3c(c2)CCO3)CC1 191487366 BKONOBABSCLGPE-UHFFFAOYSA-N 232.283 0.729 10 50 BCCA CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2=O 100488155 VQHWAOZYKVGMQX-QUBYGPBYSA-N 246.284 0.449 10 50 BCCA in-vitro COc1ccc(N2CCN(C(=N)N)CC2)cc1 3399066 FIFLVAAKXGHCLX-UHFFFAOYSA-N 234.303 0.711 10 50 BCCA in-vitro Nc1ccc(CCC(=O)N2CCC2=O)cc1 96503374 CCVFEHRZMGTCMR-UHFFFAOYSA-N 218.256 0.960 10 50 BCCA Cn1cccc1/C=C1\C(=O)NC(=S)N=C1O 18042932 IBCLSEAUKSTXPP-UHFFFAOYSA-N 235.268 0.780 10 50 BCCA Nc1ccc(CN2C(=O)CCC2=O)cc1 20281497 NOQQYOLOKNTPKK-UHFFFAOYSA-N 204.229 0.918 10 50 BCCA in-vitro CO[C@@H](Cc1ccc(N)cc1)c1nn[nH]n1 1875336839 IIGXNLURQSMCGZ-VIFPVBQESA-N 219.248 0.712 10 50 BCCA Cc1ccc(C=C2C(=O)NC(=O)NC2=O)s1 2811577 NTXURWGEQULWEA-UHFFFAOYSA-N 236.252 0.806 10 50 BCCA CN(C)c1ccc(CNc2nnnn2C)cc1 7365459 SIFLOMCYWFWHBI-UHFFFAOYSA-N 232.291 0.888 10 50 BCCA [N-]=[N+]=NCCOCCOCCOCCN 4293714 FPVCVHVTMPCZTH-UHFFFAOYSA-N 218.257 0.305 10 50 BCCA in-vitro S=C1NNC2(C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)NN1 100584593 AEBUDOINXVPMRN-XGEHTFHBSA-N 238.360 0.626 10 50 BCCA CC1=NN(c2ccc(N)cc2)C(=O)[C@@H]1CCO 100809925 DPPAGCJVWKAMJW-LLVKDONJSA-N 233.271 0.990 10 50 BCCA O=C1NC(=O)C(=CNc2ccccc2)C(=O)N1 7017215 FTDMVSVIAUREKX-UHFFFAOYSA-N 231.211 0.348 10 50 BCCA in-vitro CCOC(=O)C1=C(O)c2cccc[n+]2C1=O 6499484 WLWZOYZZCBWKGM-UHFFFAOYSA-O 220.204 0.460 10 50 BCCA CN(C)/C=C1\C(=O)NN=C1C(F)(F)F 29763985 UUZYFCRCCLIPCT-ARJAWSKDSA-N 207.155 0.480 10 50 BCCA COC(=O)c1sc(C(=O)OC)c(O)c1O 129567 ZZVINKJCOXPIKL-UHFFFAOYSA-N 232.213 0.733 10 50 BCCA in-vitro CCCC[C@@H](NC(=O)C=[N+]=[N-])C(=O)OC 4899544 GZUCPCIYJMTPIU-SSDOTTSWSA-N 213.237 0.135 10 50 BCCA Cc1nnc(=NCc2cccc(O)c2O)[nH]c1C 1857529145 AZZKMWGBYZLJBE-UHFFFAOYSA-N 246.270 0.934 10 50 BCCA COC(=O)c1c(C)nn2c(O)cc(C)nc12 38701020 WHWHHBDGOTWBPV-UHFFFAOYSA-N 221.216 0.838 10 50 BCCA COCC1=NNC(=O)C1=CNCc1cccnc1 1857777762 BJAMLNSWQSVBMW-UHFFFAOYSA-N 246.270 0.187 10 50 BCCA O=C1NN=CC1=CNCc1cccnc1 2041706282 ISVHKHNDQGZVKQ-UHFFFAOYSA-N 202.217 0.171 10 50 BCCA CNc1nonc1/N=[N+](\O)C(C)(C)[N+](=O)[O-] 225421910 NXHCTIIHCBOGDW-UHFFFAOYSA-N 231.192 0.610 10 50 BCCA CN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)C1=O 86733 WLYFXVUBKUTKOE-PPVYKKJJSA-N 246.222 0.927 10 50 BCCA CO[C@H](Cc1ccc(N)cc1)c1nn[nH]n1 1875336836 IIGXNLURQSMCGZ-SECBINFHSA-N 219.248 0.712 10 50 BCCA CC1=NN(c2ccccc2)C(=O)C1=C(N)N 170602615 PPWBFXBSRBPFIV-UHFFFAOYSA-N 216.244 0.538 10 50 BCCA CC(=O)c1cc(NS(C)(=O)=O)ccc1O 2576260 DSQXYAPFBZKYLU-UHFFFAOYSA-N 229.257 0.966 10 50 BCCA Cc1cc(O)n2nc(C)c(C(=O)O)c2n1 100128403 NCULRWWOIPPLHT-UHFFFAOYSA-N 207.189 0.750 10 50 BCCA CC(C)CCCNC=C1C(=O)NC(=O)NC1=O 19595432 ILCKPUBKAKSXSX-UHFFFAOYSA-N 239.275 0.262 10 50 BCCA CCOC(=O)C(/C=C/C(=O)OC)=S(C)C 44123793 RPULHNLKYGEMBL-VOTSOKGWSA-N 232.301 0.980 10 50 BCCA COC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1 142412007 KPNCGLSDUFKJNV-UHFFFAOYSA-N 240.240 0.262 10 50 BCCA CN(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1 13940065 KLVRHZIOWMWJOC-YFHOEESVSA-N 231.255 0.933 10 50 BCCA O=C1c2ccccc2C(=O)c2c1nnn2O 204668936 MOIPKPOVIHVHQK-UHFFFAOYSA-N 215.168 0.291 10 50 BCCA Cc1c(C)[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-] 101368295 KGUMQOOYSSFHAO-UHFFFAOYSA-N 235.199 0.632 10 50 BCCA CCN(CC)C(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1 299760554 HOCOJOZXXIFION-YUMQZZPRSA-N 211.269 0.896 10 50 BCCA CS(=O)(=O)CCNCc1cc(F)ccc1O 226586707 HSSAOHZNPMMJDM-UHFFFAOYSA-N 247.291 0.666 10 50 BCCA COC(=O)c1ccc(NC=C2C=NNC2=O)cc1 1857777774 RFLZSSBNEZPTKJ-UHFFFAOYSA-N 245.238 0.885 10 50 BCCA S=C1NNC2(C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)NN1 100584595 AEBUDOINXVPMRN-HXFLIBJXSA-N 238.360 0.626 10 50 BCCA O=C(O)CC1(O)C(=O)c2ccccc2C1=O 169597951 MKSRGXGLSZLOLO-UHFFFAOYSA-N 220.180 0.271 10 50 BCCA O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 2170217 VDCDWNDTNSWDFJ-UHFFFAOYSA-N 200.106 0.914 10 50 BCCA biogenic,in-vivo O=C(Nc1ccc(O)c(O)c1)[C@H]1C[C@H](F)CN1 253433081 RPENOOOKXAWGRH-POYBYMJQSA-N 240.234 0.736 10 50 BCCA CS(=O)(=O)C1C(=O)c2ccccc2C1=O 101367451 SFEMAMIJTLHKMU-UHFFFAOYSA-N 224.237 0.479 10 50 BCCA C[C@H]([N+](=O)[O-])[C@@]1(O)CC(=O)c2ccccc2C1=O 334160574 HTEJQUKWBHHKMP-MADCSZMMSA-N 249.222 0.852 10 50 BCCA c1cc(N2CCOCC2)ccc1[C@H]1CNCCN1 95100167 RTAZSKWNEMNKGR-CQSZACIVSA-N 247.342 0.757 10 50 BCCA CN1C(=O)NC(=O)/C(=C\c2ccc(O)cc2)C1=O 100712 FJADJBHGWXKQIY-RMKNXTFCSA-N 246.222 0.484 10 50 BCCA CN(C)c1ccc(CNS(C)(=O)=O)cc1 70247547 YBKWFUWEPSEARI-UHFFFAOYSA-N 228.317 0.802 10 50 BCCA Nc1ccc(N2CCS(=O)(=O)CC2)cc1 15021993 PLQZCPNIYKUNPR-UHFFFAOYSA-N 226.301 0.504 10 50 BCCA in-vitro N[C@H](CCCc1ccc(O)c(O)c1)C(=O)O 1857532203 PMMNPSZBLROCSD-MRVPVSSYSA-N 225.244 0.832 10 50 BCCA CC[C@H](C)NC=C1C(=O)N(C)C(=O)N(C)C1=O 6500133 WWMRCZQACKOXEO-ZETCQYMHSA-N 239.275 0.309 10 50 BCCA CN(C)c1ccc(CNn2nnnc2N)cc1 4709052 NQJSEHDIAOHBLF-UHFFFAOYSA-N 233.279 0.065 10 50 BCCA C[C@@H](C(=O)NCc1ccc(O)cc1O)N(C)C 426359393 CAUYDEMSLZZVOG-QMMMGPOBSA-N 238.287 0.664 10 50 BCCA COCC1=NNC(=O)C1=CNCc1ccccn1 1857777775 RPUGWMHSSYXVHO-UHFFFAOYSA-N 246.270 0.187 10 50 BCCA O=C(O)c1ccc(O)c(CN2CCOCC2)c1 4974053 FKOLPZLYCMWJNH-UHFFFAOYSA-N 237.255 0.923 10 50 BCCA in-vitro CN1C(=O)NC(=O)/C(=C/c2ccco2)C1=O 4764574 TZPXMOQLOJHEJT-ALCCZGGFSA-N 220.184 0.371 10 50 BCCA O=C1NC(=O)C(=C/C=C\c2ccccc2)C(=O)N1 4934073 CRQHPZFBGAKYRX-DAXSKMNVSA-N 242.234 0.992 10 50 BCCA c1cc2c(cc1N1CCNCC1)OCCO2 778751 FBKOLJGPLNOPEN-UHFFFAOYSA-N 220.272 0.867 10 50 BCCA S=C1NNC2(C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)NN1 100584591 AEBUDOINXVPMRN-BGZDPUMWSA-N 238.360 0.626 10 50 BCCA S=C1NNC2(C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)NN1 100584588 AEBUDOINXVPMRN-XAVMHZPKSA-N 238.360 0.626 10 50 BCCA C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 20255 CJCSPKMFHVPWAR-JTQLQIEISA-N 211.217 0.442 10 50 BCCA endogenous,fda NC1=NN(c2ccccc2)C(=O)/C1=C1/CCCN1 16022337 CLHQIZCKSINVHS-KHPPLWFESA-N 242.282 0.943 10 50 BCCA COC(=O)[C@H](CO)NCc1ccccc1O 31829439 YLIOBEKJZCLNLQ-VIFPVBQESA-N 225.244 0.016 10 50 BCCA in-vitro CCCC[C@H](NC(=O)C=[N+]=[N-])C(=O)OC 4899543 GZUCPCIYJMTPIU-ZETCQYMHSA-N 213.237 0.135 10 50 BCCA CN1C(=O)NC(=O)/C(=C\c2cccn2C)C1=O 12428174 QRRMRJCEDDHYLJ-SOFGYWHQSA-N 233.227 0.117 10 50 BCCA CO[C@H]1C=C[C@@](CNC(C)=O)(OC)O1 34590143 WYYSSBCWGXBDPX-RKDXNWHRSA-N 201.222 0.024 10 50 BCCA CN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O 440841 AFEFNXZKCCJBDE-FNORWQNLSA-N 219.200 0.106 10 50 BCCA COc1ccc(N2CCN(CCO)CC2)cc1 19785883 AJZAHQQLJODCBP-UHFFFAOYSA-N 236.315 0.810 10 50 BCCA CN1C(=O)/C(=C/c2ccc[nH]2)C(=O)N=C1S 1307446 VUPNDFVRTODVFC-FNORWQNLSA-N 235.268 0.683 10 50 BCCA COC(=O)c1cc(O)c(O)cc1C(=O)OC 13481381 FXPCZDQRACWUBW-UHFFFAOYSA-N 226.184 0.671 10 50 BCCA CC(=O)NC(NC(C)=O)c1ccccc1O 71773042 UZPYBWSDLSAOEJ-UHFFFAOYSA-N 222.244 0.663 10 50 BCCA C[C@@H](C(=O)O)N1C(=O)CSC1=S 966850 STSZELICBFRQES-VKHMYHEASA-N 205.260 0.320 10 50 BCCA CCOC(=O)C/C(=C\O)C(=O)OCC 102314979 GWGPFJLXLHDLLP-VOTSOKGWSA-N 202.206 0.945 10 50 BCCA N=NC(=O)CN1NN=C(c2ccccc2)N1 334157141 DUYYKSUMRRQISF-UHFFFAOYSA-N 218.220 0.231 10 50 BCCA CC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)O 2510605 FEQBTHHWQQXZTN-JTQLQIEISA-N 222.244 0.401 10 50 BCCA in-vitro CN(c1ccc(N)cc1)S(C)(=O)=O 20374309 MGZAFDOASDXMRY-UHFFFAOYSA-N 200.263 0.665 10 50 BCCA in-vitro O=C(O)Cc1ccc(O)c(O)c1C(=O)O 4543153 WMORGQXQJRDSQT-UHFFFAOYSA-N 212.157 0.423 10 50 BCCA CN(c1ccc(N)cc1)c1ccc(C(N)=O)nn1 408521467 VINFCOPNZUOVQT-UHFFFAOYSA-N 243.270 0.926 10 50 BCCA Nc1ccc(CS(=O)(=O)CCO)cc1 34538038 HWMLEMOAAGCZRL-UHFFFAOYSA-N 215.274 0.176 10 50 BCCA CN1C(=O)NC(=O)/C(=C/c2cccs2)C1=O 5066780 ONZQFFDDZHZDNO-ALCCZGGFSA-N 236.252 0.840 10 50 BCCA COCCNCCOc1ccc(N)cc1 41224935 BWZHKKMQVYOYAY-UHFFFAOYSA-N 210.277 0.884 10 50 BCCA O=C1N=C(O)/C(=C/c2ccc(O)cc2)C(=O)N1 8995178 KSOJQSBHVKAHPC-UHFFFAOYSA-N 232.195 0.982 10 50 BCCA c1cc(N2CCOCC2)ccc1[C@@H]1CNCCN1 95100166 RTAZSKWNEMNKGR-AWEZNQCLSA-N 247.342 0.757 10 50 BCCA CC(C)([N+](=O)[O-])/[N+](O)=N/c1nonc1N 225423203 SDWDBJDADGXYKT-UHFFFAOYSA-N 217.165 0.150 10 50 BCCA Cc1c(C)n2c(CN=[N+]=[N-])c(C)c(=O)n2c1=O 34182124 KTASQZBYPSQVSK-UHFFFAOYSA-N 233.231 0.933 10 50 BCCA [N-]=[N+]=NCCOCCOCCOCCC(=O)O 202607688 VWJGWKZZFZMGGY-UHFFFAOYSA-N 247.251 0.821 10 50 BCCA in-vitro CC[C@@H](C)NC=C1C(=O)N(C)C(=O)N(C)C1=O 6002941 WWMRCZQACKOXEO-SSDOTTSWSA-N 239.275 0.309 10 50 BCCA CCC(=O)NC=C1C(=O)OC(C)(C)OC1=O 1382431 LZNRYLFINGXODW-UHFFFAOYSA-N 227.216 0.233 10 50 BCCA COC(=O)CNC(=O)Cc1ccc(N)cc1 22141331 JPXDRYXLDMJEPX-UHFFFAOYSA-N 222.244 0.101 10 50 BCCA in-vitro CCOC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 56897596 NULMGOSOSZBEQL-QMMMGPOBSA-N 225.244 0.531 10 50 BCCA investigational Nc1cccc(N2N=C(C(=O)O)CC2=O)c1 4016143 SWHUGXBRBHHKFB-UHFFFAOYSA-N 219.200 0.446 10 50 BCCA Cc1ccccc1NC=C1C(=O)NC(=O)NC1=O 3159575 FEFNPAOCXOVSRH-UHFFFAOYSA-N 245.238 0.657 10 50 BCCA CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)C(=O)C2=O 2666491 AIIWBFBLBSNDKB-MNOVXSKESA-N 209.245 0.436 10 50 BCCA CN1C(=O)C(=Cc2ccco2)C(=O)N(C)C1=O 2819833 UAYCUNGRNDXOOB-UHFFFAOYSA-N 234.211 0.713 10 50 BCCA