smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Cc1ccc(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@@H]1CO 2200873372 BVAQWQWBTFFIFR-LJUAHTATSA-N 283.280 -1.435 10 10 CACE C[C@@H](NCC(=O)O)C(=O)C(=O)[C@@H](C)NCC(=O)O 642814954 ONQHZWPASWUIFX-PHDIDXHHSA-N 260.246 -1.750 10 10 CACE NC(=O)C1(O)CN(C(=O)c2cc(O)nc(O)c2)C1 1915235328 BGEFTVFYBJZSOK-UHFFFAOYSA-N 253.214 -1.835 10 10 CACE NC(=O)C1(O)CN(C[C@@H](O)COc2ccc(N)cc2)C1 1915223354 KGKAXODJDHICDM-SNVBAGLBSA-N 281.312 -1.460 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CC(=O)NC(=O)C1 97270137 DEQXXWRQFRKTSD-QMMMGPOBSA-N 293.279 -1.547 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC2(C1)OC[C@H](O)[C@@H]2O 2183721812 KXZHOWJXJHGYFL-XVKPBYJWSA-N 282.252 -1.561 10 10 CACE COC(=O)[C@@H](O)CNC(=O)c1cc(O)nc(O)c1 234568746 RIHXPAOXCOYCPM-LURJTMIESA-N 256.214 -1.244 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1C[C@H](O)[C@@H](O)C1 236309417 YSVXNAGHWDORAQ-UWJYBYFXSA-N 282.296 -1.468 10 10 CACE NC(=O)[C@H](CO)NC(=O)Cc1ccc(O)c(O)c1 1556563991 ABZWICGLYYYREJ-ZETCQYMHSA-N 254.242 -1.397 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@H]1O)c1cc(O)nc(O)c1 2225613097 MOFVEOYDUPIHMK-BYULHYEWSA-N 269.257 -2.084 10 10 CACE C[C@@H](CS(N)(=O)=O)NC(=O)c1cc(O)nc(O)c1 2035449055 QPFCLZPMMMDPDV-YFKPBYRVSA-N 275.286 -1.100 10 10 CACE OC[C@@H]1C[C@H](NCc2ccc(O)c(O)c2O)[C@H](O)[C@H]1O 2177944023 JKYUGBLRBFIEJG-OSTYVCCYSA-N 285.296 -1.004 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@H](O)[C@@H](CO)C1 2289414826 VDMYYZYTYQBUDQ-PPKCKEKNSA-N 283.280 -1.116 10 10 CACE N[C@H]1C[C@H](CC(=O)C(=O)[C@@H]2CNCCS2(=O)=O)C1 2077119791 AFVAXYOUIBFIRK-NRPADANISA-N 274.342 -1.361 10 10 CACE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1O)c1cccc(O)c1O 2121322494 ACEBRDXHJRZCDZ-APPZFPTMSA-N 287.293 -1.015 10 10 CACE NCC(CO)(CO)NC(=O)Cc1ccc(N)cc1 2254543259 COVRNCJGNXHIOI-UHFFFAOYSA-N 253.302 -1.390 10 10 CACE NC(=O)C[C@@H](NC(=O)c1cc(O)nc(O)c1)C(=O)O 19518243 TWTOPRAKCXKLEA-RXMQYKEDSA-N 269.213 -1.449 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O)c1cc(O)nc(O)c1 2177877206 NUATWBRECQLEQO-QPYBSBGSSA-N 284.268 -1.675 10 10 CACE COC(=O)C1(N)CC(COc2nnc(=N)[nH]n2)C1 2219012145 CUHWITTVPCTJSX-UHFFFAOYSA-N 254.250 -1.662 10 10 CACE COc1ccc(CNC(C(N)=O)C(N)=O)c(O)c1 695340514 KPBAGKQJFPKSLQ-UHFFFAOYSA-N 253.258 -1.170 10 10 CACE NC(=O)C1(NC(=O)CCOc2ccc(N)cc2)CNC1 2191747462 JTNHZIIGDKUDPE-UHFFFAOYSA-N 278.312 -1.019 10 10 CACE Nc1ccc(OCCS(=O)(=O)NC[C@H](O)CO)cc1 90282168 BVDSFIWBIDNHTD-JTQLQIEISA-N 290.341 -1.080 10 10 CACE O=C(N[C@H]1CNC[C@H]1O)c1cc(O)c(O)c(O)c1 2068565862 FZUHGPFDXDTVFV-IMTBSYHQSA-N 254.242 -1.134 10 10 CACE N=c1nnc(OC[C@@H]2CC[C@H]3CNC[C@@H]3O2)n[nH]1 2260670127 USNFJUCMOASIBG-FXQIFTODSA-N 252.278 -1.175 10 10 CACE CC(=O)C(=O)COC(=O)[C@H]1CCCN(S(N)(=O)=O)C1 815265882 WVTXLKZAMZVECF-QMMMGPOBSA-N 292.313 -1.397 10 10 CACE O=[N+]([O-])c1cc(CO)ccc1N1C[C@H](O)[C@@H](O)[C@@H]1CO 2201004558 JQPJVZOXVLKUMD-SRVKXCTJSA-N 284.268 -1.010 10 10 CACE O=C(O)[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)c1ccc(O)c(O)c1 2200842930 BJXMJGACDRESAM-UTLUCORTSA-N 283.236 -1.271 10 10 CACE Nc1ccc(OCCS(=O)(=O)NC[C@H](N)CO)cc1 1876410885 JDWGHOAOYHPAMA-JTQLQIEISA-N 289.357 -1.113 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCO)C(=O)O 40699840 MRPCJKLBXYVGFA-IUCAKERBSA-N 298.295 -1.081 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC2(C1)OC[C@H](O)[C@H]2O 2183721810 KXZHOWJXJHGYFL-OIBJUYFYSA-N 282.252 -1.561 10 10 CACE OCC(CO)(CO)NCc1ccc(O)c(O)c1O 236497008 PZOYWENEHGDOLX-UHFFFAOYSA-N 259.258 -1.391 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC([C@@H](O)CO)C1 2315160815 FWZCYIHUQZJKFC-QMMMGPOBSA-N 254.242 -1.082 10 10 CACE NC(=O)C(NC(=O)CCc1ccc(N)cc1)C(N)=O 695354615 ODUFLQBMISKYEH-UHFFFAOYSA-N 264.285 -1.343 10 10 CACE Nc1ccc(O)c(CN2C[C@@H]3NC(=O)C(=O)N[C@@H]3C2)c1 2166791162 POSCNZCHCAGKDX-AOOOYVTPSA-N 276.296 -1.227 10 10 CACE O=C(N[C@H]1CONC1=O)c1cc(O)c(O)c(O)c1 2068576548 JQIGLNIMFAVOJU-YFKPBYRVSA-N 254.198 -1.037 10 10 CACE Nc1ccc(CCC(=O)NCC(N)(CO)CO)cc1 2270665392 OGQPPXVYZOJBLJ-UHFFFAOYSA-N 267.329 -1.000 10 10 CACE CN1C[C@H](O)[C@@H](NC(=O)c2cc(O)nc(O)c2)C1 2029866879 LVSUOXHMAFHHKV-YUMQZZPRSA-N 253.258 -1.103 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 2177877903 WALKBVRJKNJRBL-FUAUIPCOSA-N 283.280 -1.070 10 10 CACE NC(=O)C1(O)CN(C[C@H](O)COc2ccc(N)cc2)C1 1915223352 KGKAXODJDHICDM-JTQLQIEISA-N 281.312 -1.460 10 10 CACE NC(=O)CN(CC(N)=O)c1ccc([N+](=O)[O-])c(CO)c1 236217774 OSGCUOMHHSXWFF-UHFFFAOYSA-N 282.256 -1.136 10 10 CACE N[C@H](C(=O)NC[C@@H](O)CO)c1ccc(O)cc1O 83414092 SVEQWHBNFQGWEC-XCBNKYQSSA-N 256.258 -1.433 10 10 CACE O=C(NC(CO)(CO)C(=O)O)c1cccc(O)c1O 2344112460 XFJKDTMXNVFGNW-UHFFFAOYSA-N 271.225 -1.364 10 10 CACE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cccc(O)c1O 1454428004 ACEBRDXHJRZCDZ-VXNVDRBHSA-N 287.293 -1.015 10 10 CACE NS(=O)(=O)NCCNCc1ccc(O)c(O)c1 1995950544 VOIHYCKRMBRLML-UHFFFAOYSA-N 261.303 -1.020 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H]1COC[C@@H]1O 323415149 NFVHEBNMJFQJAP-AUTRQRHGSA-N 282.296 -1.157 10 10 CACE O=C1NCCN[C@H]1C(=O)NCCc1ccc(O)c(O)c1 2169198308 FVOYSEFSTUOYEA-NSHDSACASA-N 279.296 -1.156 10 10 CACE Nc1ccc(NC(=O)CN2C[C@H](O)[C@@H](O)[C@H]2CO)cc1 2201035973 KIFFQRJJCOWJFY-MDZLAQPJSA-N 281.312 -1.394 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCNC[C@@H](O)C1 310706091 YQBMTSYBCKXUNF-MRVPVSSYSA-N 253.258 -1.101 10 10 CACE NC(=O)C(NC(=O)[C@@H]1CNc2ccccc2N1)C(N)=O 695267798 UBIGFAPYOYIGBB-QMMMGPOBSA-N 277.284 -1.652 10 10 CACE NC(=O)CNC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 40531260 JDYYUYPDLGZRJT-ZETCQYMHSA-N 297.267 -1.122 10 10 CACE CC1(C)OC(=O)C(=CN[C@H](CC(N)=O)C(=O)O)C(=O)O1 100804543 JSXKQUCXRQZGBE-ZCFIWIBFSA-N 286.240 -1.375 10 10 CACE NC(=O)c1cccc(N)c1N[C@@H]1CS(=O)(=O)C[C@@H]1O 2121469704 VBKSGDAGQLZZEC-BDAKNGLRSA-N 285.325 -1.063 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC(CO)(CO)C1 721016583 NBQZBCGORNOTTB-UHFFFAOYSA-N 254.242 -1.080 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NCC(O)(CO)CO 1913591114 AUAZUASPPUPLSK-UHFFFAOYSA-N 271.269 -1.528 10 10 CACE O=[N+]([O-])c1cc(CO)ccc1N1C[C@H](O)[C@H](O)[C@H]1CO 2201004556 JQPJVZOXVLKUMD-GRYCIOLGSA-N 284.268 -1.010 10 10 CACE [N-]=[N+]=NC[C@@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O 616582625 KBAKEEAIYVELKC-HGVZOGFYSA-N 285.149 -1.786 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2225613099 MOFVEOYDUPIHMK-NYNCVSEMSA-N 269.257 -2.084 10 10 CACE O=C(NCC1(CO)CNC1)c1cc(O)nc(O)c1 2081959142 VDIQHJMMXWDMIQ-UHFFFAOYSA-N 253.258 -1.196 10 10 CACE Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 15205834 MIAKOEWBCMPCQR-LZQZFOIKSA-N 271.269 -1.553 10 10 CACE Oc1ccc(CN[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)c(O)c1O 2108830427 RYXBIGUUMFJHRR-JYMQHFNDSA-N 271.269 -1.252 10 10 CACE Nc1ccc(CC(=O)NC[C@@H]2NC[C@H](O)[C@@H]2O)cc1 2225610517 ZZRFZAQBBZOLKN-GMXVVIOVSA-N 265.313 -1.379 10 10 CACE NC(=O)[C@]1(O)CCN(C(=O)c2cc(O)nc(O)c2)C1 312015352 VCDPUJLVLCRJSW-NSHDSACASA-N 267.241 -1.445 10 10 CACE NC(=O)[C@@H](O)CNC(=O)c1cc(O)c(O)c(O)c1 2068574950 AAJXYZOZDGVLKD-ZETCQYMHSA-N 256.214 -1.621 10 10 CACE NC(=O)C1(NC(=O)c2cc(O)nc(O)c2)CCNCC1 1922602157 YIRQWPBDTRGMJL-UHFFFAOYSA-N 280.284 -1.170 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O 2165125453 VYIOGLPCPNFOBV-ACRHEEIPSA-N 283.280 -1.389 10 10 CACE NCc1ccc(N2C[C@@H]3NC(=O)C(=O)N[C@H]3C2)cc1 2110483592 GQQXDNVBBZUORM-QWRGUYRKSA-N 260.297 -1.052 10 10 CACE N=c1nnc(OC[C@@H]2CO[C@H]3CNC[C@H]3O2)n[nH]1 2253981217 JGSWWRYOQDCOKK-LYFYHCNISA-N 254.250 -2.186 10 10 CACE O=C1CN[C@H](C(=O)NCCc2ccc(O)c(O)c2)CN1 2148002796 DPDZBJMSCKINLI-VIFPVBQESA-N 279.296 -1.156 10 10 CACE Nc1ccc(CC(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)cc1 2108833338 VWVSBZFCIOPCDR-URBCHYCLSA-N 266.297 -1.218 10 10 CACE O=C(CN1C[C@H](O)[C@@H](O)[C@H]1CO)c1ccc(O)c(O)c1 2201054259 MLCIWAUYRQVIJG-JCOFBHIZSA-N 283.280 -1.321 10 10 CACE NCC(=O)NCC(=O)NCCc1ccc(O)c(O)c1 2091746797 GYGBZBJLIAHERF-UHFFFAOYSA-N 267.285 -1.169 10 10 CACE N[C@H](C(=O)NC[C@H](O)CO)c1ccc(O)cc1O 83414074 SVEQWHBNFQGWEC-XVKPBYJWSA-N 256.258 -1.433 10 10 CACE N=c1nnc(OC[C@]23CCCO[C@H]2CNC3)n[nH]1 2222983645 PELMXMFPGIAXCC-OIBJUYFYSA-N 252.278 -1.173 10 10 CACE NC(=O)C[C@H](N)C(=O)NCc1cc(O)ccc1O 83395061 HCEWTXVEEDPKHI-QMMMGPOBSA-N 253.258 -1.083 10 10 CACE NC(=O)[C@H]1C(=O)NCCN1C(=O)Cc1ccc(N)cc1 2184138950 SLEWXPTZDNXEJN-NSHDSACASA-N 276.296 -1.376 10 10 CACE NC[C@H](O)C(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 2176841527 LDHJJEOJNKVTSE-XCBNKYQSSA-N 284.268 -1.471 10 10 CACE N=c1nnc(OC[C@H]2CNCC3(CCC3)O2)n[nH]1 2219021885 QDLGEQMXDFBTHL-SSDOTTSWSA-N 252.278 -1.031 10 10 CACE O=C(NC[C@@]1(O)CCNC1)c1cc(O)nc(O)c1 2026942717 HXFZIOKAOXOYKE-LLVKDONJSA-N 253.258 -1.053 10 10 CACE C[C@H](CS(N)(=O)=O)NC(=O)c1cc(O)nc(O)c1 2035449054 QPFCLZPMMMDPDV-RXMQYKEDSA-N 275.286 -1.100 10 10 CACE C[C@H](O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 2174122684 DBYUZHSSGFLNRD-HGNGGELXSA-N 284.312 -1.175 10 10 CACE CC(CO)(CO)NC[C@H]1SC(=S)NC1=O 253374946 NZHYTCAXYJYUTE-RXMQYKEDSA-N 250.345 -1.164 10 10 CACE O=C(O)[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)c1cccc(O)c1O 2200843287 HDFRJIXTSNFGGR-WEDXCCLWSA-N 283.236 -1.271 10 10 CACE Nc1ccc(CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2CO)cc1 2332916825 VHFLXZGZLIJKMZ-LOWVWBTDSA-N 266.297 -1.264 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC(CO)CO 2179803746 CGFLMGOSUVVNKK-JTQLQIEISA-N 284.312 -1.315 10 10 CACE NC(=O)[C@]1(O)CCN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188867519 BYKGMAHUYCBSBA-LBPRGKRZSA-N 282.252 -1.134 10 10 CACE NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(O)c(O)c(O)c1 2188931006 ULAXVLLRSXPHOC-BQBZGAKWSA-N 282.252 -1.136 10 10 CACE CC(=O)NCCNC(=O)C[C@H]1C(=O)NN(C)C1=O 169995894 WVSBAZYONLLBQO-ZETCQYMHSA-N 256.262 -2.252 10 10 CACE NS(=O)(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 163350580 VEWWIAPVFWWASM-ZCFIWIBFSA-N 276.270 -1.113 10 10 CACE NC(=O)[C@]1(O)CCCN(C(=O)c2cc(O)nc(O)c2)C1 312424080 HKFYTQPUGSQZMF-LBPRGKRZSA-N 281.268 -1.055 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC(O)(C(=O)O)C1 706435381 HEALTVLBGLWQJA-UHFFFAOYSA-N 254.198 -1.236 10 10 CACE C[C@H](CNC(=O)c1cc(O)nc(O)c1)S(N)(=O)=O 398374151 KOOXQRVTGZSNIQ-RXMQYKEDSA-N 275.286 -1.100 10 10 CACE CN(CCS(N)(=O)=O)C(=O)c1cc(O)nc(O)c1 719421219 IOIJEIFTNDFASX-UHFFFAOYSA-N 275.286 -1.147 10 10 CACE N[C@H](C(=O)NC[C@H](O)CO)c1ccc(O)c(O)c1 83414097 PAWXQGDASBSCOS-XVKPBYJWSA-N 256.258 -1.433 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC2(C1)OC[C@@H](O)[C@@H]2O 2183721811 KXZHOWJXJHGYFL-XCBNKYQSSA-N 282.252 -1.561 10 10 CACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O 4521166 FEOYKPQEERVCAV-MLQRGLMKSA-N 268.233 -1.245 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@@H](CO)C1 317426643 LDTHNODXLSLWLJ-SFYZADRCSA-N 254.242 -1.082 10 10 CACE C[C@H](NCC(=O)O)C(=O)C(=O)[C@H](C)NCC(=O)O 642814955 ONQHZWPASWUIFX-WDSKDSINSA-N 260.246 -1.750 10 10 CACE C[C@](O)(CO)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 90289015 HNBKNWZCJOFMGS-TVQRCGJNSA-N 284.312 -1.173 10 10 CACE NS(=O)(=O)NCCNCc1ccc(O)c(O)c1O 2039800837 GJDUMAGMHOXNFA-UHFFFAOYSA-N 277.302 -1.314 10 10 CACE NCC(CO)(CO)NC(=O)CCc1ccc(N)cc1 2265752459 FLGAPLXMCGFDFR-UHFFFAOYSA-N 267.329 -1.000 10 10 CACE O=C1COC2(CN1)CN(C(=O)c1cc(O)nc(O)c1)C2 2289808330 GTRZFPSCSPFULT-UHFFFAOYSA-N 279.252 -1.166 10 10 CACE NC(=O)CN1CCN(C(=O)c2cccc(O)c2O)CC1=O 1451195044 OZRNXSCWCZAKAU-UHFFFAOYSA-N 293.279 -1.133 10 10 CACE O=C(O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1 15046973 VWQASRWQZBVNEI-WYFGTUCQSA-N 286.236 -1.306 10 10 CACE endogenous,in-man Nc1ccc(O)c(CN2C[C@@H]3NC(=O)C(=O)N[C@@H]3C2)c1 2166794213 POSCNZCHCAGKDX-AOOOYVTPSA-N 276.296 -1.227 10 10 CACE NC(=O)[C@@H]1C(=O)NCCN1CCOc1ccc(N)cc1 2184137653 QQFLYUVQYJKIDR-LLVKDONJSA-N 278.312 -1.067 10 10 CACE Nc1ccc(CS(=O)(=O)NCC(N)(CO)CO)cc1 2270659115 YBSRDQRWBPJYSX-UHFFFAOYSA-N 289.357 -1.630 10 10 CACE O=C(NCCS(=O)(=O)CCO)c1cc(O)nc(O)c1 2335852721 JWPPEYDHXCQPDR-UHFFFAOYSA-N 290.297 -1.370 10 10 CACE NC(CO)(CO)CNC(=O)c1cccc(O)c1O 2258308134 GOEIXZXEZPLIRS-UHFFFAOYSA-N 256.258 -1.490 10 10 CACE CN1C(=O)NC(=O)C(=CNCCN2CCOCC2)C1=O 2296947705 VCFVGSYLGHMRPR-UHFFFAOYSA-N 282.300 -1.500 10 10 CACE NC[C@@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 1876415382 HWKIJXJNQJMIJD-SNVBAGLBSA-N 289.357 -1.113 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2108824411 GBGNTMXOHJCRPQ-MLTZYSBQSA-N 270.241 -1.922 10 10 CACE NC(=O)C1(N)CN(c2cc3c(cc2N)OCC(=O)N3)C1 2191613659 XXHCVBGIGRMVEU-UHFFFAOYSA-N 277.284 -1.398 10 10 CACE CCCCN1C(=O)C(=CNNC(=N)N)C(=O)NC1=S 2297056409 BSISTOKAEQQUFF-UHFFFAOYSA-N 284.345 -1.099 10 10 CACE [N-]=[N+]=NCCN[C@H](C(N)=O)c1cn(CCO)nn1 90637912 XEAINXROCOQQKQ-ZETCQYMHSA-N 254.254 -1.303 10 10 CACE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1ccc(O)c(O)c1 2121323435 NAAZLYITXXWNRD-GMSGAONNSA-N 287.293 -1.015 10 10 CACE Nc1cc2c(cc1N1C[C@H](O)[C@@H](O)[C@H]1CO)OCCO2 2201031637 ARQSRXFMBBCTNP-NRUUGDAUSA-N 282.296 -1.057 10 10 CACE COc1ccc(N(CC(N)=O)CC(N)=O)c(CN)c1 2227679093 DWCZAMYFCXCQBO-UHFFFAOYSA-N 266.301 -1.069 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@H](CO)C1 2289407780 GEZKMJDVJMLVKA-KPXOXKRLSA-N 283.280 -1.116 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O 2165125462 VYIOGLPCPNFOBV-PXMUGDLCSA-N 283.280 -1.389 10 10 CACE Cn1[nH]c(CCN)nc1=NC(=O)c1cc(O)nc(O)c1 2183125409 JJHOSRLRMNEZOK-UHFFFAOYSA-N 278.272 -1.203 10 10 CACE CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 40459608 ABWRCASLVJCRPP-QMMMGPOBSA-N 267.285 -1.170 10 10 CACE NC(=O)NCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 160861915 RXWYLBNDCKWNGB-QMMMGPOBSA-N 282.300 -1.248 10 10 CACE COc1ccc(O)c(CNC(C(N)=O)C(N)=O)c1 695343184 WOSQJRFDTDEENZ-UHFFFAOYSA-N 253.258 -1.170 10 10 CACE NC(=O)C1(O)CN(c2ccc3c(c2)NC(=O)[C@H]3O)C1 1915238079 PFTMLUZOFDZDNK-VIFPVBQESA-N 263.253 -1.292 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)Cc1ccc(N)cc1 61804946 CLPBGDBTOMWUOE-UHFFFAOYSA-N 264.285 -1.390 10 10 CACE CNS(=O)(=O)C1CN(C(=O)c2cc(O)nc(O)c2)C1 2130767945 JJKUUPBLVREDTN-UHFFFAOYSA-N 287.297 -1.134 10 10 CACE C[C@@H](O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 2174122685 DBYUZHSSGFLNRD-JEZHCXPESA-N 284.312 -1.175 10 10 CACE Nc1ccc(O)c(CN2C[C@@H](O)[C@@H](O)[C@@H]2CO)c1 2311714868 JWAWOBWXNVZWNR-WCQGTBRESA-N 254.286 -1.127 10 10 CACE Nc1ccc(OCC(=O)NCC(N)(CO)CO)cc1 2270655061 UEFVPPQHJBQHDW-UHFFFAOYSA-N 269.301 -1.554 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(CCO)CCO 40468701 FYIGSDMWOBNVFP-JTQLQIEISA-N 284.312 -1.219 10 10 CACE COc1ccc(N2CCNC(=O)[C@H]2C(N)=O)c(CO)c1 2236002897 OYBLDSKMPVZYOE-LLVKDONJSA-N 279.296 -1.022 10 10 CACE C[C@H](C(=O)Nc1ccc(N)cc1)N(CC(N)=O)CC(N)=O 61804296 QEEBRKKCQBOGST-MRVPVSSYSA-N 293.327 -1.132 10 10 CACE NCC(CO)(CO)NC(=O)Cc1ccc(O)c(O)c1 2265758652 JJBLGMMILDEUEC-UHFFFAOYSA-N 270.285 -1.561 10 10 CACE O=C(N[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2355675626 WALKBVRJKNJRBL-RJVLYZLMSA-N 283.280 -1.070 10 10 CACE CN(C(=O)CN(CC(N)=O)CC(N)=O)c1ccc(N)cc1 61804469 GKRFLMXXPRGJFU-UHFFFAOYSA-N 293.327 -1.496 10 10 CACE NC(=O)C1(N)CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2132408533 XLOOYQNJOHXSBU-UHFFFAOYSA-N 267.241 -1.558 10 10 CACE CN1C(=O)[C@H](N)c2ccc(N3CC(O)(C(N)=O)C3)cc21 1915249276 VHVNNAORVXHUBC-SNVBAGLBSA-N 276.296 -1.301 10 10 CACE NC(=O)[C@@H](O)CNC(=O)Cc1ccc(O)c(O)c1 1467711516 PSCQDFMHVGVHQG-VIFPVBQESA-N 254.242 -1.397 10 10 CACE NC(=O)C1(N)CN(C(=O)c2cccc(O)c2O)C1 2047092521 DCNCQYWMIGUTPX-UHFFFAOYSA-N 251.242 -1.264 10 10 CACE NC[C@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 1876415381 HWKIJXJNQJMIJD-JTQLQIEISA-N 289.357 -1.113 10 10 CACE O=C1CN(C(=O)c2cc(O)nc(O)c2)[C@@H](C(=O)O)CN1 230810899 KUUMTCVJKDQKIG-ZCFIWIBFSA-N 281.224 -1.482 10 10 CACE [N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O 1857790519 FHPJZSIIXUQGQE-XQXXSGGOSA-N 285.216 -1.802 10 10 CACE [N-]=[N+]=NCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O 200242711 AFNOHTDETQTADW-ZNKVVVRSSA-N 262.222 -2.787 10 10 CACE NC(=O)[C@@H]1C(=O)NCCN1Cc1cc(N)ccc1O 2127709969 NSIQIPPKPNDGEG-SNVBAGLBSA-N 264.285 -1.240 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(O)c1O 2177877693 SUWFRDODSGNGAY-RMFKLUOESA-N 283.280 -1.070 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@@H]1CO 2200872256 HJLJISIPXUBNGJ-JUWDTYFHSA-N 285.252 -1.658 10 10 CACE O=C1Nc2cc(N3C[C@H](O)[C@H](O)[C@@H]3CO)ccc2[C@H]1O 2201005967 NNIMFNCGXMXFQK-NNYUYHANSA-N 280.280 -1.425 10 10 CACE O=C(N[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2329651031 OVTLGHVFTPQMJG-HCPDIIQCSA-N 269.253 -1.317 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@@H](O)[C@H]2C(=O)O)cc1 2200863910 POAMBBPMKHSVRM-ZMLRMANQSA-N 280.280 -1.172 10 10 CACE NC(CO)(CO)C(=O)NCCc1ccc(O)c(O)c1 2344101852 UJBANFAFDJRAMD-UHFFFAOYSA-N 270.285 -1.561 10 10 CACE O=C1C[C@@H](C(=O)O)N(C(=O)c2cc(O)nc(O)c2)N1 2088101099 YRFQBZYHPQHJBH-YFKPBYRVSA-N 267.197 -1.177 10 10 CACE O=C(NCC(O)(CO)CO)c1cc(O)c(O)c(O)c1 2132348099 DWFYBOVKWFCOAF-UHFFFAOYSA-N 273.241 -1.751 10 10 CACE O=C(NC[C@H](CO)C(=O)O)c1cc(O)nc(O)c1 2067735259 OPSWOHWNWYEWGZ-ZCFIWIBFSA-N 256.214 -1.084 10 10 CACE O=[N+]([O-])c1cc(CO)ccc1N1C[C@H](O)[C@@H](O)[C@H]1CO 2201004559 JQPJVZOXVLKUMD-WOPDTQHZSA-N 284.268 -1.010 10 10 CACE C[C@H](NC(=O)c1cc(O)nc(O)c1)C1(O)CNC1 1918702145 LMFIEHHTXHLLSC-LURJTMIESA-N 253.258 -1.055 10 10 CACE CS(=O)(=O)C[C@H](N)C(=O)C(=O)C[C@H]1C[C@H](N)C1 2299074957 KUDRLYJAOXPNRY-FXQIFTODSA-N 262.331 -1.376 10 10 CACE CN1NC(=O)[C@H](CC(=O)N2CCC(C(N)=O)CC2)C1=O 169995806 RYKYOLJPONSYHN-QMMMGPOBSA-N 282.300 -1.780 10 10 CACE Nc1ccc(OCC(=O)NC[C@@H]2NC[C@H](O)[C@@H]2O)cc1 2233976364 NXNSDHGLBJWBQN-GMXVVIOVSA-N 281.312 -1.543 10 10 CACE NC(=O)C1(CNC(=O)c2cc(O)c(O)c(O)c2)CNC1 2188919915 QNLCKTRVSIVYHD-UHFFFAOYSA-N 281.268 -1.392 10 10 CACE CC(=O)N[C@@H]1[C@H](OCCN=[N+]=[N-])O[C@H](CO)[C@H](O)[C@@H]1O 202547834 DHQJPCIPZHPDSL-SOYHJAILSA-N 290.276 -1.743 10 10 CACE NCC(CO)(CO)NC(=O)COc1ccc(N)cc1 2265752550 GITUUWSXRVHDBK-UHFFFAOYSA-N 269.301 -1.554 10 10 CACE O=C(N[C@@H]1CNC[C@H]1O)c1cc(O)c(O)c(O)c1 2068565861 FZUHGPFDXDTVFV-HZGVNTEJSA-N 254.242 -1.134 10 10 CACE O=C1Nc2cc(N3C[C@H](O)[C@H](O)[C@H]3CO)ccc2[C@H]1O 2201006069 NNIMFNCGXMXFQK-WRWGMCAJSA-N 280.280 -1.425 10 10 CACE O=C(NCC1(O)CS(=O)(=O)C1)c1cccc(O)c1O 2267890598 OWMNLSUQYNGIQM-UHFFFAOYSA-N 287.293 -1.013 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](F)[C@@H]1O 95740583 SNWCOSVWPQSOEU-XZMZPDFPSA-N 287.207 -1.237 10 10 CACE CN1NC(=O)[C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)C1=O 169995776 CEKNVUBXCOFGGW-RQJHMYQMSA-N 289.313 -2.201 10 10 CACE O=C(NCc1ccccc1O)[C@@H]1NC[C@H](O)[C@@H]1O 2081155813 LLJJSBGCICOJQO-AXFHLTTASA-N 252.270 -1.298 10 10 CACE N=c1nnc(OC[C@]23CCCO[C@@H]2CNC3)n[nH]1 2222983644 PELMXMFPGIAXCC-GMSGAONNSA-N 252.278 -1.173 10 10 CACE Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 12503321 MIAKOEWBCMPCQR-PZWNZHSQSA-N 271.269 -1.553 10 10 CACE NC(=O)C(NCc1cc2c(cc1O)OCO2)C(N)=O 695278100 VTGAGOSBFLAKPY-UHFFFAOYSA-N 267.241 -1.450 10 10 CACE NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cc(O)c(O)c(O)c1 2188931008 ULAXVLLRSXPHOC-RNFRBKRXSA-N 282.252 -1.136 10 10 CACE [N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(=N)nc2O)[C@@H](O)[C@H]1O 669678942 ODLGMSQBFONGNG-XQXXSGGOSA-N 284.232 -1.682 10 10 CACE Nc1ccc(OCC(=O)NC(CO)(CO)CO)cc1 236333580 NKKQJMAAFFCQCZ-UHFFFAOYSA-N 270.285 -1.521 10 10 CACE O=C(NCC(CO)(CO)CO)c1cc(O)nc(O)c1 2123157237 GNQFOLQVUPUUDO-UHFFFAOYSA-N 272.257 -1.814 10 10 CACE NC[C@H](O)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 2176841528 LDHJJEOJNKVTSE-XVKPBYJWSA-N 284.268 -1.471 10 10 CACE CO[C@@H]1CN[C@@H](COc2nnc(=N)[nH]n2)[C@H]1OC 2219015286 OYAUKOWAVFOUKS-RRKCRQDMSA-N 256.266 -1.940 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@H](Oc3nc(=O)ccn32)[C@H]1O 213572024 HXIRTOCBJXONPW-JXOAFFINSA-N 267.201 -1.107 10 10 CACE NC(=O)C1(O)CN(c2cc3c(cc2N)OCC(=O)N3)C1 1915224040 NEAFTVSXBAWVPM-UHFFFAOYSA-N 278.268 -1.364 10 10 CACE O=C1N[C@H]2CN(c3ccc(CO)cc3)C[C@@H]2NC1=O 2110483863 KFSRYNCEYYQATM-QWRGUYRKSA-N 261.281 -1.018 10 10 CACE COc1ccc(N2CCNC(=O)[C@@H]2C(N)=O)c(CN)c1 2235977327 PTPPOHVMNWYGPH-NSHDSACASA-N 278.312 -1.056 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)c(O)c1 2108825661 OVTLGHVFTPQMJG-LUGRLLCRSA-N 269.253 -1.317 10 10 CACE N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cccc(O)c1O 2121490938 SZVQRNXAMWVGMO-SFYZADRCSA-N 286.309 -1.048 10 10 CACE N=c1nnc(OC[C@H]2NCC23CCOCC3)n[nH]1 2327759880 JKXAQYMGIDVYMV-SSDOTTSWSA-N 252.278 -1.173 10 10 CACE Nc1ccc(OCC(=O)NCC(O)(CO)CO)cc1 1913775896 JXLVDFCLMZEENP-UHFFFAOYSA-N 270.285 -1.521 10 10 CACE O=C(O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(O)c(O)c1 2200842928 BJXMJGACDRESAM-KXUCPTDWSA-N 283.236 -1.271 10 10 CACE O=C(NCC(O)(CO)CO)c1cc(O)nc(O)c1 1913587513 IZDNGIHUSXUMQR-UHFFFAOYSA-N 258.230 -2.062 10 10 CACE NC(=O)[C@H]1C[C@@H](N)CN(C(=O)c2cc(O)nc(O)c2)C1 2151041949 QHGZXAMSADCYNH-JGVFFNPUSA-N 280.284 -1.233 10 10 CACE NC(=O)CS(=O)(=O)C[C@@H](O)COc1ccc(N)cc1 722431563 IEWBXXYQACYTOU-VIFPVBQESA-N 288.325 -1.091 10 10 CACE NC(=O)C1(NC(=O)Cc2ccc(O)c(O)c2)CNC1 2087725054 PGLRICXRJLLMQN-UHFFFAOYSA-N 265.269 -1.416 10 10 CACE O=C(N[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O)c1cccc(O)c1O 2329651643 WNCSGRIDJPVVHC-HBJDUEGVSA-N 269.253 -1.317 10 10 CACE CN1C(=O)[C@@H](O)c2ccc(N3CC(O)(C(N)=O)C3)cc21 1915238087 PISCSLGPPKJAJI-JTQLQIEISA-N 277.280 -1.267 10 10 CACE CN1C(=O)NC(=O)C(=CNN2CCOCC2)C1=O 2297057227 SYZOHWWMFPBSDA-UHFFFAOYSA-N 254.246 -1.585 10 10 CACE C[C@H](O)[C@H](NC[C@@H]1SC(=S)NC1=O)C(=O)O 248288039 HINLEGRBSLDDCX-YUPRTTJUSA-N 264.328 -1.074 10 10 CACE NC(=O)C1(N)CN(C(=O)COc2ccc(N)cc2)C1 1876428988 GZRZMVSBAQGCEA-UHFFFAOYSA-N 264.285 -1.327 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(O)c(O)c1 2177877905 WALKBVRJKNJRBL-VNOQCFOKSA-N 283.280 -1.070 10 10 CACE CO[C@H]1[C@@H](COc2nnc(=N)[nH]n2)NC[C@H]1OC 2219015285 OYAUKOWAVFOUKS-QYNIQEEDSA-N 256.266 -1.940 10 10 CACE C[C@@H](O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 387504087 DBYUZHSSGFLNRD-FKTZTGRPSA-N 284.312 -1.175 10 10 CACE Nc1ccc(NC(=O)CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1 2201035974 KIFFQRJJCOWJFY-NTZNESFSSA-N 281.312 -1.394 10 10 CACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O 254129350 FEOYKPQEERVCAV-JBBNEOJLSA-N 268.233 -1.245 10 10 CACE N=c1nnc(OCCOCCN2CCNCC2)n[nH]1 2226140535 BPMBNFNWBWBXBP-UHFFFAOYSA-N 269.309 -2.020 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O 725326154 AFNOHTDETQTADW-NOVGQOIWSA-N 262.222 -2.787 10 10 CACE NC(=O)C1(CNC(=O)Cc2ccc(O)c(O)c2)CNC1 2159195807 SWXJTSFBMWRNER-UHFFFAOYSA-N 279.296 -1.169 10 10 CACE CNC1(C(N)=O)CN(C(=O)c2cccc(O)c2O)C1 2109489087 JVAHITIIZSUNEO-UHFFFAOYSA-N 265.269 -1.003 10 10 CACE Nc1ccc(OCCC(=O)NCC(O)(CO)CO)cc1 1913777746 PYMNCGUBRSMOBA-UHFFFAOYSA-N 284.312 -1.130 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 97978458 AFNOHTDETQTADW-IMSDGWMTSA-N 262.222 -2.787 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)c1cccc(O)c1O 126392864 UHKVONQIKDULMJ-UHFFFAOYSA-N 267.241 -1.489 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H]1CNC(=O)C1 229087195 IXPVCWUNRCVIQD-BDAKNGLRSA-N 279.296 -1.028 10 10 CACE NS(=O)(=O)NCCNC(=O)[C@H]1CNc2ccccc2N1 2157528501 LNDZXRUNEWVCOP-SNVBAGLBSA-N 299.356 -1.198 10 10 CACE O=C(NCC(CO)(CO)CO)c1cccc(O)c1O 2123171884 NGMYQSNJKPNCJT-UHFFFAOYSA-N 271.269 -1.209 10 10 CACE C[C@@H](O)[C@H](O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 717280351 PHENAGMMGYJXNT-VFWDIBGWSA-N 284.312 -1.175 10 10 CACE O=C(O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccc(O)c(O)c1 2200842927 BJXMJGACDRESAM-GUBZILKMSA-N 283.236 -1.271 10 10 CACE NC(=O)C(NS(=O)(=O)Cc1ccc(N)cc1)C(N)=O 695265601 HREXLFPEGNSIPB-UHFFFAOYSA-N 286.313 -1.973 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@@H](O)[C@@H]2CO)cc1 2136296860 VHFLXZGZLIJKMZ-GVXVVHGQSA-N 266.297 -1.264 10 10 CACE Nc1ccc(OCC(=O)N2C[C@H](O)[C@@H](O)[C@@H]2CO)cc1 2201034386 OTMYSKKRMAENML-GVXVVHGQSA-N 282.296 -1.428 10 10 CACE NS(=O)(=O)CCNC(=O)c1cc(O)c(O)c(O)c1 2068577858 PMAZJHOPSGRHNV-UHFFFAOYSA-N 276.270 -1.178 10 10 CACE NCC(CO)(CO)NS(=O)(=O)Cc1ccc(N)cc1 2265755542 JPTVALIDTGRMSJ-UHFFFAOYSA-N 289.357 -1.630 10 10 CACE NS(=O)(=O)C1CN(C(=O)c2cc(O)nc(O)c2)C1 1914969861 ORNQLWJIQXWHRO-UHFFFAOYSA-N 273.270 -1.394 10 10 CACE O=C(NCC1(O)CS(=O)(=O)C1)c1ccc(O)c(O)c1 2267889312 IBSAJNOXDNMMNB-UHFFFAOYSA-N 287.293 -1.013 10 10 CACE COCCOCCOCCOc1nnc(=N)[nH]n1 2219013117 OQUJDHQRPOVJRV-UHFFFAOYSA-N 259.266 -1.262 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NCC(CO)(CO)CO 2179735126 CIIAHLVZQYCVNT-UHFFFAOYSA-N 285.296 -1.280 10 10 CACE NC(=O)[C@@H]1CN(Cc2cc(N)ccc2O)C[C@H]1C(N)=O 693429963 VJERIHXPOHYXAG-NXEZZACHSA-N 278.312 -1.007 10 10 CACE Nc1ccc(CC(=O)NC(CO)(CO)CO)cc1 236349926 GZXDAIJFYCOUNV-UHFFFAOYSA-N 254.286 -1.357 10 10 CACE NC(CO)(CO)CNC(=O)c1cc(O)nc(O)c1 2258301381 GKSSHLDJYXWSKW-UHFFFAOYSA-N 257.246 -2.095 10 10 CACE CN1C[C@@H](O)[C@H](NC(=O)c2cc(O)nc(O)c2)C1 2029866876 LVSUOXHMAFHHKV-HTQZYQBOSA-N 253.258 -1.103 10 10 CACE O=C(NC[C@@H](CO)C(=O)O)c1cc(O)nc(O)c1 2067735258 OPSWOHWNWYEWGZ-LURJTMIESA-N 256.214 -1.084 10 10 CACE C[C@@H](O)[C@@H](O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 717280347 PHENAGMMGYJXNT-FDOIEUKUSA-N 284.312 -1.175 10 10 CACE N=c1nnc(OCCNC(=O)C2CCNCC2)n[nH]1 2226141459 KXPNRSLZOFMSEW-UHFFFAOYSA-N 267.293 -1.826 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H]1COC[C@@H]1O 323415151 NFVHEBNMJFQJAP-SBMIAAHKSA-N 282.296 -1.157 10 10 CACE NC(=O)C[C@H](NC(=O)Cc1ccc(N)cc1)C(N)=O 108260389 PCVGIQSHWWJFMN-VIFPVBQESA-N 264.285 -1.343 10 10 CACE COc1cc(N(CC(N)=O)CC(N)=O)ccc1CN 2139703163 VBXIKRHKSBKYBV-UHFFFAOYSA-N 266.301 -1.069 10 10 CACE NS(=O)(=O)CC1CN(C(=O)c2cc(O)nc(O)c2)C1 1880208972 UDNWSYIUVWPVHC-UHFFFAOYSA-N 287.297 -1.147 10 10 CACE Nc1ccc(O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 44135711 ZARKEMJKQOXOSQ-DSPMHBFJSA-N 285.252 -1.460 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@@H](O)[C@H](CO)C2)cc1 2289490888 VNRNHTJXTDVLAH-JKOKRWQUSA-N 280.324 -1.016 10 10 CACE O=C(NC[C@H]1NC[C@@H](O)[C@H]1O)c1cccc(O)c1O 2333599887 QUMJLJSBNWIMKM-ZOFUNIGCSA-N 268.269 -1.479 10 10 CACE N=c1nnc(OC[C@@H]2CO[C@H]3CNC[C@@H]3O2)n[nH]1 2253981216 JGSWWRYOQDCOKK-ACZMJKKPSA-N 254.250 -2.186 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@H](O)[C@@H]2CO)cc1 2136296859 VHFLXZGZLIJKMZ-GMXVVIOVSA-N 266.297 -1.264 10 10 CACE CC(=O)N[C@@H]1[C@H](OCCN=[N+]=[N-])O[C@H](CO)[C@@H](O)[C@@H]1O 83260926 DHQJPCIPZHPDSL-JDDHQFAOSA-N 290.276 -1.743 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@H]1CO 2200872258 HJLJISIPXUBNGJ-WHFVKQHSSA-N 285.252 -1.658 10 10 CACE NC(=O)CN(CC(=O)O)C(=O)c1cc(O)nc(O)c1 230863995 VKXVWSPNBURDIO-UHFFFAOYSA-N 269.213 -1.495 10 10 CACE N[C@H](C(=O)NC[C@H](O)CO)c1cc(O)ccc1O 83414119 LIWNOLRVMDFODV-XVKPBYJWSA-N 256.258 -1.433 10 10 CACE O=C1C[C@H](C(=O)O)N(C(=O)c2cc(O)nc(O)c2)N1 2088101098 YRFQBZYHPQHJBH-RXMQYKEDSA-N 267.197 -1.177 10 10 CACE Nc1ccc(OCC(=O)N[C@@H]2C[C@H](O)[C@@H](O)[C@@H]2O)cc1 2165122625 MMFSPTMUEKVPQL-LYIQGSDWSA-N 282.296 -1.381 10 10 CACE NC(=O)CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 40460247 CXNVVERBHMLQRX-QMMMGPOBSA-N 267.285 -1.041 10 10 CACE O=C(CNC(=O)c1cccc(O)c1O)NCCO 1149908832 OEVDCSOISPWQIE-UHFFFAOYSA-N 254.242 -1.064 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@H](O)[C@H]1CO 2136120520 HFOSLWWANFCCBZ-POZPLHJXSA-N 269.253 -1.364 10 10 CACE N=c1nnc(OC[C@@H]2C[C@H]3NCCO[C@@H]3C2)n[nH]1 2219022636 XAKJGEZJGJYPJL-BWZBUEFSSA-N 252.278 -1.175 10 10 CACE CN1NC(=O)[C@H](CC(=O)NCCN2CCOCC2)C1=O 169995621 PVEIFWMCKIPXOR-VIFPVBQESA-N 284.316 -2.056 10 10 CACE NC(=O)C1(CNC(=O)c2cc(O)nc(O)c2)CNC1 2102956517 OHXAKXCEFZKDRQ-UHFFFAOYSA-N 266.257 -1.703 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@@H](O)[C@H](CO)C1 2289414827 VDMYYZYTYQBUDQ-SWPVVBRQSA-N 283.280 -1.116 10 10 CACE Nc1cc2c(cc1N1C[C@H](O)[C@@H](O)[C@@H]1CO)OCCO2 2201031636 ARQSRXFMBBCTNP-KWBADKCTSA-N 282.296 -1.057 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@H](O)[C@H](CO)C1 2289412203 OTUCYBASLBXCIM-DKCNOQQISA-N 284.268 -1.721 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2108825662 OVTLGHVFTPQMJG-PZNDFVKQSA-N 269.253 -1.317 10 10 CACE NC(=O)C1CN(C(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1 382074213 ZMQPAIPZNCGXDB-VIFPVBQESA-N 279.296 -1.089 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H]1CONC1=O 393738575 BZSSPURFSGTTHC-YUMQZZPRSA-N 281.268 -1.486 10 10 CACE C[C@H](O)[C@@H](O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 717280345 PHENAGMMGYJXNT-DXBFQKDVSA-N 284.312 -1.175 10 10 CACE NC(=O)CN(CC(N)=O)CC(=O)Nc1ccc(N)cc1 61804263 GKDCGXIAKORHFZ-UHFFFAOYSA-N 279.300 -1.520 10 10 CACE Nc1ccc(OCCS(=O)(=O)NC[C@@H](N)CO)cc1 1876405910 JDWGHOAOYHPAMA-SNVBAGLBSA-N 289.357 -1.113 10 10 CACE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(O)c(O)c1 2121323438 NAAZLYITXXWNRD-XVKPBYJWSA-N 287.293 -1.015 10 10 CACE CNS(=O)(=O)NCC(=O)NCc1ccc(O)c(O)c1 1465953342 FLVMLFSHWIWAGF-UHFFFAOYSA-N 289.313 -1.232 10 10 CACE O=C1CN[C@@H](C(=O)NCCc2ccc(O)c(O)c2)CN1 2148002795 DPDZBJMSCKINLI-SECBINFHSA-N 279.296 -1.156 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@H](O)[C@H]2CO)cc1 2136296862 VHFLXZGZLIJKMZ-NTZNESFSSA-N 266.297 -1.264 10 10 CACE NC(=O)[C@H]1CNCCN1C(=O)c1cc(O)c(O)c(O)c1 2188920803 YLVJPERSCKIWTH-SSDOTTSWSA-N 281.268 -1.297 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC[C@H](O)C(=O)O 90265383 KLMQJEOSQNMNSK-XVKPBYJWSA-N 284.268 -1.471 10 10 CACE O=C(N[C@@H]1CCNC[C@@H]1O)c1cc(O)nc(O)c1 710373815 HNCSEYFURGOPCT-SFYZADRCSA-N 253.258 -1.055 10 10 CACE Nc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 44699070 ZARKEMJKQOXOSQ-LIJGXYGRSA-N 285.252 -1.460 10 10 CACE in-vitro O=C1C[C@@H](NC(=O)c2cc(O)nc(O)c2)C(=O)N1 2034963134 OPYDFRPXQSGPAU-RXMQYKEDSA-N 251.198 -1.362 10 10 CACE NC(=O)[C@@H]1CNCCN1C(=O)COc1ccc(N)cc1 2191720053 JTIHRWRNXOTEQA-NSHDSACASA-N 278.312 -1.067 10 10 CACE N=c1nnc(OC[C@@]23CCCO[C@H]2CNC3)n[nH]1 2222983647 PELMXMFPGIAXCC-XVKPBYJWSA-N 252.278 -1.173 10 10 CACE Nc1ccc(O)c(CN2C[C@@H](O)[C@@H](O)[C@@H]2CO)c1 2311712437 JWAWOBWXNVZWNR-WCQGTBRESA-N 254.286 -1.127 10 10 CACE Nc1nnn(CC(=O)NCc2c(O)cccc2O)n1 1639292728 OBCLBFWGLMNOBR-UHFFFAOYSA-N 264.245 -1.017 10 10 CACE N[C@@H](C(=O)NC[C@@H](O)CO)c1ccc(O)cc1O 83414094 SVEQWHBNFQGWEC-GMSGAONNSA-N 256.258 -1.433 10 10 CACE Nc1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc1 575625605 ZARKEMJKQOXOSQ-ULHKAFAUSA-N 285.252 -1.460 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCOC[C@H]1[C@H](O)CO 2146327695 ZQLGSRUIQRZOFJ-DTWKUNHWSA-N 284.268 -1.313 10 10 CACE N[C@@H]1CC(C(=O)N2CCn3ncc(C(=O)O)c32)=C[C@@H]1O 2188024611 YZKAKOFUYULIFE-BDAKNGLRSA-N 278.268 -1.054 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@@H](CO)[C@@H](O)C1 317426646 LDTHNODXLSLWLJ-YUMQZZPRSA-N 254.242 -1.082 10 10 CACE N[C@H](C(=O)NC[C@@H](O)CO)c1cccc(O)c1O 83414113 GKPLFKWEUXWSNS-MUWHJKNJSA-N 256.258 -1.433 10 10 CACE Nc1ccc(OCC(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@@H]2O)cc1 2165122624 MMFSPTMUEKVPQL-DNIRFERGSA-N 282.296 -1.381 10 10 CACE O=C1NC(=O)[C@@H]2CN(C(=O)c3cc(O)nc(O)c3)C[C@@H]12 388026202 DUHTTWWONYKCCN-RNFRBKRXSA-N 277.236 -1.163 10 10 CACE O=C(NCCc1ccc(O)c(O)c1)[C@@H]1NC[C@H](O)[C@@H]1O 2201147482 ATYJPGMMZBEEGX-TUAOUCFPSA-N 282.296 -1.550 10 10 CACE NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 40457863 NLUNEBBWGQSAMW-ZETCQYMHSA-N 253.258 -1.431 10 10 CACE COC(=O)C1(O)CN(C(=O)c2cc(O)nc(O)c2)C1 714482930 OALPWWGSCYPQCR-UHFFFAOYSA-N 268.225 -1.147 10 10 CACE NC[C@@]1(CO)COCCN1C(=O)c1cc(O)nc(O)c1 694633785 BTYNNVLNKPHULK-GFCCVEGCSA-N 283.284 -1.345 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1CC(O)(CO)C1 2068576860 KQDJKRHXFQKKCQ-UHFFFAOYSA-N 255.226 -1.017 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@@H](O)[C@@H](CO)C2)cc1 2289490889 VNRNHTJXTDVLAH-OSMZGAPFSA-N 280.324 -1.016 10 10 CACE NC(=O)[C@H](O)CNC(=O)COc1ccc(N)cc1 228477126 AKMAQHLDQQCGAF-SECBINFHSA-N 253.258 -1.390 10 10 CACE COC[C@@](O)(CO)CNC(=O)c1cc(O)c(O)c(O)c1 2188875406 QHVKPAVMIUEUNU-LBPRGKRZSA-N 287.268 -1.097 10 10 CACE NC(=O)CN(CC(N)=O)C[C@H](O)COc1ccc(N)cc1 61804387 YBGOVUVDVQWJQN-JTQLQIEISA-N 296.327 -1.719 10 10 CACE Nc1ccc(-n2nnc(C(=O)NCCOCCO)n2)cc1 1857878474 CZCNPMAQHUIAGM-UHFFFAOYSA-N 292.299 -1.017 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1C[C@H](O)[C@H](O)C1 227314123 YSVXNAGHWDORAQ-KPXOXKRLSA-N 282.296 -1.468 10 10 CACE CS(=O)(=O)[C@H]1C[C@@H](COc2nnc(=N)[nH]n2)C1 2307538427 WPWNARZSNVWDIU-OLQVQODUSA-N 259.291 -1.119 10 10 CACE C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@@H](O)CO 705068066 OKJTVQGJXXZDPG-FDOIEUKUSA-N 284.312 -1.175 10 10 CACE COC(=O)[C@H](O)CNC(=O)c1cc(O)nc(O)c1 234570441 RIHXPAOXCOYCPM-ZCFIWIBFSA-N 256.214 -1.244 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC2(C1)OC[C@@H](O)[C@H]2O 2183721809 KXZHOWJXJHGYFL-GMSGAONNSA-N 282.252 -1.561 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC1(CO)COC1 2189263739 UWZBYARZKCEAGP-VIFPVBQESA-N 282.296 -1.155 10 10 CACE COc1cc(N2CCNC(=O)[C@@H]2C(N)=O)ccc1CO 2204535647 IVVSUFVWCCCGDI-NSHDSACASA-N 279.296 -1.022 10 10 CACE CCN1C(=O)C(=CNN2CCOCC2)C(=O)NC1=S 2296931457 NXPSPZSEGWGKJZ-UHFFFAOYSA-N 284.341 -1.030 10 10 CACE Nc1ccc(CC(=O)NCCNS(N)(=O)=O)cc1 2039807453 YRHJJTDGXGVJAW-UHFFFAOYSA-N 272.330 -1.279 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2108824409 GBGNTMXOHJCRPQ-FXUQCPSJSA-N 270.241 -1.922 10 10 CACE C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@H](O)CO 705068068 OKJTVQGJXXZDPG-QOSJWCAFSA-N 284.312 -1.175 10 10 CACE NC(=O)CN(CC(N)=O)c1ccc2c(c1)NC(=O)[C@H]2N 723168654 AJQQBOKUHVRICI-NSHDSACASA-N 277.284 -1.585 10 10 CACE O=C(NC[C@H]1CNC[C@H]1O)c1cc(O)nc(O)c1 702853414 UUDSINKAXVNOLT-HTQZYQBOSA-N 253.258 -1.197 10 10 CACE CNC1(C(N)=O)CN(C(=O)c2ccc(O)c(O)c2)C1 2109489515 QBXTZHHTEGEXBD-UHFFFAOYSA-N 265.269 -1.003 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@@H](O)[C@H]2CO)cc1 2136296861 VHFLXZGZLIJKMZ-MDZLAQPJSA-N 266.297 -1.264 10 10 CACE N=c1nnc(OC[C@@H]2C[C@@H]3NCCO[C@@H]3C2)n[nH]1 2219022640 XAKJGEZJGJYPJL-GJMOJQLCSA-N 252.278 -1.175 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)CCOc1ccc(N)cc1 61805781 TYRCUQHTRYNQJP-UHFFFAOYSA-N 294.311 -1.163 10 10 CACE NC(=O)C1(O)CN(c2cc3c(cc2F)[C@@H](O)C(=O)N3)C1 1915238084 PGVRHDJKZDXXDK-SECBINFHSA-N 281.243 -1.152 10 10 CACE COCCOCCCNC=C1C(=O)NC(=O)NC1=O 24335139 BWNCPNPRLFLGJO-UHFFFAOYSA-N 271.273 -1.121 10 10 CACE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1O)c1cc(O)nc(O)c1 2121323615 OSORYGUBEXCQRY-RQJHMYQMSA-N 288.281 -1.620 10 10 CACE Nc1ccc(-n2nnc(C(=O)N[C@H](CO)C(=O)O)n2)cc1 1857879170 WXGDCSDIMDWVFK-MRVPVSSYSA-N 292.255 -1.580 10 10 CACE CN1C(=O)[C@H](O)c2ccc(N3CC(O)(C(N)=O)C3)cc21 1915238088 PISCSLGPPKJAJI-SNVBAGLBSA-N 277.280 -1.267 10 10 CACE N[C@H]1C[C@H](CC(=O)C(=O)[C@H]2CNCCS2(=O)=O)C1 2077119790 AFVAXYOUIBFIRK-NQMVMOMDSA-N 274.342 -1.361 10 10 CACE NC(=O)C[C@@H](N)C(=O)NCc1ccc(O)c(O)c1 83395052 RGUJUVABYNADNZ-SSDOTTSWSA-N 253.258 -1.083 10 10 CACE Nc1ccc(CS(=O)(=O)NCC(O)(CO)CO)cc1 1913776066 ODYFJTIHKONKCO-UHFFFAOYSA-N 290.341 -1.596 10 10 CACE O=C1NC(=O)[C@]2(CCN(C(=O)c3cc(O)nc(O)c3)C2)N1 167939633 FWBOFBIFFRMZTL-GFCCVEGCSA-N 292.251 -1.083 10 10 CACE NC(=O)C1(CNC(=O)c2cccc(O)c2O)CNC1 2102956904 XDAGOFGGWKPJHX-UHFFFAOYSA-N 265.269 -1.098 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@@H](O)[C@@H]2C(=O)O)cc1 2200863906 POAMBBPMKHSVRM-MVWJERBFSA-N 280.280 -1.172 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@@H](O)[C@@H]1CO 2136120417 HFOSLWWANFCCBZ-ARENWVFISA-N 269.253 -1.364 10 10 CACE CN[C@@H]1C(=O)Nc2cc(N3CC(O)(C(N)=O)C3)ccc21 1915249311 VTLPCFSMUHJEJJ-JTQLQIEISA-N 276.296 -1.064 10 10 CACE CNC1(C(N)=O)CN(S(=O)(=O)Cc2ccc(N)cc2)C1 2191767282 FZQDUIKRGNWGCX-UHFFFAOYSA-N 298.368 -1.142 10 10 CACE COC[C@@](O)(CO)CNC(=O)c1cc(O)nc(O)c1 2102390119 KQDSWECAITWCMP-NSHDSACASA-N 272.257 -1.408 10 10 CACE OC[C@@H]1C[C@H](NCc2ccc(O)c(O)c2O)[C@H](O)[C@@H]1O 2177944022 JKYUGBLRBFIEJG-MMSPYSMKSA-N 285.296 -1.004 10 10 CACE N[C@@H]1C(=O)Nc2cc(N3C[C@H](O)[C@H](O)[C@@H]3CO)ccc21 2201032735 IRKLZQPAFZTYGX-FIQHERPVSA-N 279.296 -1.459 10 10 CACE N[C@H](C(=O)NC[C@@H](O)CO)c1ccc(O)c(O)c1 83414101 PAWXQGDASBSCOS-XCBNKYQSSA-N 256.258 -1.433 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@H]1CO 2200873374 BVAQWQWBTFFIFR-WLTAIBSBSA-N 283.280 -1.435 10 10 CACE Cc1cn([C@@H]2O[C@H](CO)[C@H](N=[N+]=[N-])[C@@H]2O)c(=O)[nH]c1=O 6069521 DVRKESVZZVYJRB-UTSKPXGSSA-N 283.244 -1.225 10 10 CACE in-vitro N[C@@H]1CC(C(=O)N2CCn3ncc(C(=O)O)c32)=C[C@H]1O 2188024614 YZKAKOFUYULIFE-RKDXNWHRSA-N 278.268 -1.054 10 10 CACE N=c1nnc(OCC[C@H]2CNCCS2(=O)=O)n[nH]1 2219023298 YLZUHCHCWOTBJF-LURJTMIESA-N 274.306 -2.165 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC[C@H](O)CO 90283490 PFAKXPHMCIYLKY-IUCAKERBSA-N 270.285 -1.563 10 10 CACE NC(=O)C[C@H](N)C(=O)NCc1ccc(O)c(O)c1O 83512635 RXWHUTGZRCQMEJ-LURJTMIESA-N 269.257 -1.378 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2177877205 NUATWBRECQLEQO-JJHYMCDRSA-N 284.268 -1.675 10 10 CACE [N-]=[N+]=N[C@@]1(CO)O[C@H]2[C@H](Oc3nc(=O)ccn32)[C@H]1O 669679122 HXIRTOCBJXONPW-JAKMQLQISA-N 267.201 -1.107 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCNC[C@H]1CO 2034687635 XWVRZZJUHAWWOK-QMMMGPOBSA-N 253.258 -1.101 10 10 CACE [N-]=[N+]=NCc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5437234 JKSAKMHLWMCADM-CSMHCCOUSA-N 283.244 -1.012 10 10 CACE COc1ccc(N2CCNC(=O)[C@@H]2C(N)=O)c(CO)c1 2236002898 OYBLDSKMPVZYOE-NSHDSACASA-N 279.296 -1.022 10 10 CACE CN1CCN(C(=O)C[C@H]2C(=O)NN(C)C2=O)CC1 169995629 CJWBGMNMENMOKQ-QMMMGPOBSA-N 254.290 -1.730 10 10 CACE Nc1ccc(CC(=O)NC[C@@H]2NC[C@@H](O)[C@H]2O)cc1 2225610520 ZZRFZAQBBZOLKN-LOWVWBTDSA-N 265.313 -1.379 10 10 CACE NC(=O)C1(O)CN(S(=O)(=O)Cc2ccc(N)cc2)C1 1915246640 DWJKCVOHBMDRDZ-UHFFFAOYSA-N 285.325 -1.369 10 10 CACE O=C(NCCc1ccc(O)c(O)c1)[C@@H]1NC[C@@H](O)[C@H]1O 2201147480 ATYJPGMMZBEEGX-IJLUTSLNSA-N 282.296 -1.550 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H]1CCNC1=O 693888028 DIHJODRWZRRRGK-DTWKUNHWSA-N 279.296 -1.028 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O 202025807 AFNOHTDETQTADW-OZIYMAILSA-N 262.222 -2.787 10 10 CACE in-vitro [N-]=[N+]=NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 13542743 ZXEWVLLJHQSJOW-XVFCMESISA-N 269.217 -1.534 10 10 CACE in-vitro O=C1CN(C(=O)c2cc(O)nc(O)c2)[C@H](C(=O)O)CN1 230810896 KUUMTCVJKDQKIG-LURJTMIESA-N 281.224 -1.482 10 10 CACE [N-]=[N+]=NC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O 616582619 KBAKEEAIYVELKC-AIECOIEWSA-N 285.149 -1.786 10 10 CACE N=c1nnc(OCCCN2CCCNCC2)n[nH]1 2318601346 INXVJRARRWDKNK-UHFFFAOYSA-N 253.310 -1.257 10 10 CACE C[C@H](O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 2174122686 DBYUZHSSGFLNRD-UJNFCWOMSA-N 284.312 -1.175 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O 29233393 FHPJZSIIXUQGQE-BMLSCUAFSA-N 285.216 -2.214 10 10 CACE NC(=O)CONC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 169208379 YWEYEWBTZSGAOX-ZETCQYMHSA-N 269.257 -1.499 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC[C@@H](O)CO 2182245669 ZYTRYELIUBELBI-ZJUUUORDSA-N 284.312 -1.173 10 10 CACE N=c1nnc(OC[C@@H]2CO[C@@H]3CNC[C@@H]3O2)n[nH]1 2253981219 JGSWWRYOQDCOKK-XVMARJQXSA-N 254.250 -2.186 10 10 CACE CNC1(C(N)=O)CN(C(=O)Cc2ccc(O)c(O)c2)C1 2165754619 NKGAJPNBEJUNBM-UHFFFAOYSA-N 279.296 -1.074 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 2188875685 SQIPVZYGVHCAKX-YVLQXNEASA-N 285.252 -1.612 10 10 CACE N[C@H]1CC(C(=O)N2CCn3ncc(C(=O)O)c32)=C[C@H]1O 2188024612 YZKAKOFUYULIFE-DTWKUNHWSA-N 278.268 -1.054 10 10 CACE Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O 4217634 DVRKESVZZVYJRB-JXOAFFINSA-N 283.244 -1.225 10 10 CACE Nc1ccc(OCCC(=O)NCC(N)(CO)CO)cc1 2286178880 DMRUAIVLZBKWMA-UHFFFAOYSA-N 283.328 -1.164 10 10 CACE NC(=O)[C@@]1(O)CCCN(C(=O)c2cc(O)nc(O)c2)C1 312424078 HKFYTQPUGSQZMF-GFCCVEGCSA-N 281.268 -1.055 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NC(CO)(CO)CO 2087728197 ZQUIXTNFZURGRJ-UHFFFAOYSA-N 271.269 -1.528 10 10 CACE N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1ccc(O)c(O)c1 2121490599 RTATXSDMSWJGRF-SFYZADRCSA-N 286.309 -1.048 10 10 CACE CN(N)N=Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 254449067 LXOYMCCVLIFXLJ-UHFFFAOYSA-N 252.238 -1.236 10 10 CACE NS(=O)(=O)[C@H]1CCN(C(=O)c2cc(O)nc(O)c2)C1 707413194 FQBNNZPDJZPIRZ-ZETCQYMHSA-N 287.297 -1.004 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)c1cc(O)c(O)c(O)c1 2188868092 LUVHXFKRAPZMEY-UHFFFAOYSA-N 283.240 -1.784 10 10 CACE O=C(N[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O)c1cccc(O)c1O 2355675372 SUWFRDODSGNGAY-ROFGYOSQSA-N 283.280 -1.070 10 10 CACE OCC(CO)(CO)NCc1cc2c(cc1O)OCO2 236498164 QQFDLVLEHBDRIV-UHFFFAOYSA-N 271.269 -1.074 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NC[C@@H]1NC[C@@H](O)[C@H]1O 2233973279 IOFIRSVGAFYITG-KDDOJWQBSA-N 282.296 -1.550 10 10 CACE Nc1ccc(O)c(CN2C[C@@H](O)[C@@H](O)[C@H]2CO)c1 2311714867 JWAWOBWXNVZWNR-JLLWLGSASA-N 254.286 -1.127 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC([C@H](O)CO)C1 2315160814 FWZCYIHUQZJKFC-MRVPVSSYSA-N 254.242 -1.082 10 10 CACE O=C(NC[C@H]1NC[C@@H](O)[C@H]1O)c1ccc(O)c(O)c1 2333599821 ONPZAQBGPVBLKO-ONOSFVFSSA-N 268.269 -1.479 10 10 CACE NC(=O)CNC(=O)CNC(=O)Cc1ccc(N)cc1 108261406 RVLGHWKGQLLICF-UHFFFAOYSA-N 264.285 -1.471 10 10 CACE CC(CO)(CO)NC[C@@H]1SC(=S)NC1=O 253374947 NZHYTCAXYJYUTE-YFKPBYRVSA-N 250.345 -1.164 10 10 CACE O=C(NC1(CO)CNC1)c1cc(O)c(O)c(O)c1 2068566228 IIWUPWRNFCXQKI-UHFFFAOYSA-N 254.242 -1.133 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCOC[C@H]1[C@@H](O)CO 2146327696 ZQLGSRUIQRZOFJ-IUCAKERBSA-N 284.268 -1.313 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@H]1O)c1cccc(O)c1O 2225613699 QUMJLJSBNWIMKM-ARENWVFISA-N 268.269 -1.479 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCS(=O)(=O)CCN1 2090493438 UIUGLFZYAKKQHV-UHFFFAOYSA-N 287.297 -1.132 10 10 CACE Oc1ccc(CN[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)c(O)c1O 2108830429 RYXBIGUUMFJHRR-YXLHZUIPSA-N 271.269 -1.252 10 10 CACE NC(CO)(CO)CNC(=O)Cc1ccc(O)c(O)c1 2270666291 SFJIFVQRPHLYKC-UHFFFAOYSA-N 270.285 -1.561 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@H]1O)c1ccc(O)c(O)c1 2225613365 ONPZAQBGPVBLKO-XROYCOCOSA-N 268.269 -1.479 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@@H](CO)C1 2289407779 GEZKMJDVJMLVKA-JFUSQASVSA-N 283.280 -1.116 10 10 CACE CN1C(=O)NC(=O)C(=CNCCN2CCNCC2)C1=O 2296079239 HMGKBGNUISPCKA-UHFFFAOYSA-N 281.316 -1.927 10 10 CACE NC(=O)c1cccc(N)c1N[C@H]1CS(=O)(=O)C[C@@H]1O 2121469706 VBKSGDAGQLZZEC-IUCAKERBSA-N 285.325 -1.063 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NC[C@@H]1NC[C@H](O)[C@H]1O 2233973281 IOFIRSVGAFYITG-QWRKXWFKSA-N 282.296 -1.550 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCNC[C@@H]1CO 2034687634 XWVRZZJUHAWWOK-MRVPVSSYSA-N 253.258 -1.101 10 10 CACE NC(=O)[C@H]1CNCCN1S(=O)(=O)Cc1ccc(N)cc1 2191782153 RHIRIQWDKPNRBZ-LLVKDONJSA-N 298.368 -1.142 10 10 CACE COc1cccc(O)c1CNC(C(N)=O)C(N)=O 2042582929 GZZFMBDCXJMTCI-UHFFFAOYSA-N 253.258 -1.170 10 10 CACE NC(=O)C1(O)CN(c2cc3c(cc2F)[C@H](O)C(=O)N3)C1 1915238085 PGVRHDJKZDXXDK-VIFPVBQESA-N 281.243 -1.152 10 10 CACE CC(=O)N[C@@H]1[C@H](O)O[C@@H](CN=[N+]=[N-])[C@H](NC(C)=O)[C@H]1O 1083816681 FIJZKXUMKHGWIH-RXKWGBCNSA-N 287.276 -1.616 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@H](O)[C@@H]2C(=O)O)cc1 2200863908 POAMBBPMKHSVRM-WCQGTBRESA-N 280.280 -1.172 10 10 CACE [N-]=[N+]=NCc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O 5437232 JKSAKMHLWMCADM-FXQIFTODSA-N 283.244 -1.012 10 10 CACE NC(=O)CN(CC(=O)NC(N)=O)Cc1ccc(N)cc1 35366618 QQIUBQOYOHFZSI-UHFFFAOYSA-N 279.300 -1.249 10 10 CACE NC(=O)CN(CC(N)=O)Cc1cc2c(cc1O)OCO2 134023489 XNYOBGSJYVJAMR-UHFFFAOYSA-N 281.268 -1.107 10 10 CACE Nc1ccc(CC(=O)N[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)cc1 2108833337 VWVSBZFCIOPCDR-RSLMWUCJSA-N 266.297 -1.218 10 10 CACE Nc1ccc(O)c(CN2C[C@H](O)[C@H](O)[C@@H]2CO)c1 2081017383 JWAWOBWXNVZWNR-ZMLRMANQSA-N 254.286 -1.127 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2177877204 NUATWBRECQLEQO-FEMGGFCSSA-N 284.268 -1.675 10 10 CACE NC(=O)[C@@H](O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 228725157 QPXJDJDVEQVIED-XVKPBYJWSA-N 283.284 -2.070 10 10 CACE NC(=O)c1c(N=Nc2no[n+]([O-])c2C(N)=O)no[n+]1[O-] 2297709327 LXKQWFLHPIILID-UHFFFAOYSA-N 284.148 -2.457 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H]1COC[C@H]1O 323415150 NFVHEBNMJFQJAP-HOTUBEGUSA-N 282.296 -1.157 10 10 CACE Nc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 22048766 MIAKOEWBCMPCQR-MJDLHHQISA-N 271.269 -1.553 10 10 CACE in-vitro NC(=O)C1(O)CN(CC(=O)Nc2ccc(N)cc2)C1 1915221249 WIJWXZRHDZJSGA-UHFFFAOYSA-N 264.285 -1.261 10 10 CACE Oc1ccc(CN[C@@H]2C[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1O 2108830426 RYXBIGUUMFJHRR-GHZHAGSWSA-N 271.269 -1.252 10 10 CACE N[C@@H](C(=O)NC[C@@H](O)CO)c1cccc(O)c1O 83414116 GKPLFKWEUXWSNS-HZGVNTEJSA-N 256.258 -1.433 10 10 CACE CC(=O)N[C@@H]1[C@@H](OCCN=[N+]=[N-])O[C@@H](CO)[C@H](O)[C@H]1O 1857788712 DHQJPCIPZHPDSL-WYCDGMCDSA-N 290.276 -1.743 10 10 CACE CN1C(=O)C(=CNCCN2CCOCC2)C(=O)NC1=S 2296927119 RXRRTKFFJDFWMZ-UHFFFAOYSA-N 298.368 -1.335 10 10 CACE NC(=O)c1cccc(N)c1N[C@H]1CS(=O)(=O)C[C@H]1O 2121469705 VBKSGDAGQLZZEC-DTWKUNHWSA-N 285.325 -1.063 10 10 CACE NCc1cn(CCNC(=O)c2cc(O)nc(O)c2)nn1 2287087870 UMASXUGTVICFFR-UHFFFAOYSA-N 278.272 -1.027 10 10 CACE Nc1ccc(OCCS(=O)(=O)NC[C@@H](O)CO)cc1 90282169 BVDSFIWBIDNHTD-SNVBAGLBSA-N 290.341 -1.080 10 10 CACE O=C(O)CNC(=O)CNC(=O)c1cc(O)c(O)c(O)c1 1865875840 JYCPLWLZSPFZDF-UHFFFAOYSA-N 284.224 -1.266 10 10 CACE NC(=O)C[C@@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)O 2188868142 MTUZDSAAQVEOJY-RXMQYKEDSA-N 284.224 -1.138 10 10 CACE O=C(O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1 257579859 VWQASRWQZBVNEI-GMOBBJLQSA-N 286.236 -1.306 10 10 CACE endogenous,in-man COc1ccc(N2CCNC(=O)[C@H]2C(N)=O)c(CN)c1 2235977326 PTPPOHVMNWYGPH-LLVKDONJSA-N 278.312 -1.056 10 10 CACE CN1NC(=O)[C@H](CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O 169995782 CEKNVUBXCOFGGW-BQBZGAKWSA-N 289.313 -2.201 10 10 CACE O=C1NC(=O)[C@H]2CN(C(=O)c3cc(O)nc(O)c3)C[C@@H]12 388026199 DUHTTWWONYKCCN-KNVOCYPGSA-N 277.236 -1.163 10 10 CACE Nc1ccc(OCC(=O)N2C[C@H](O)[C@@H](O)[C@H]2CO)cc1 2201034387 OTMYSKKRMAENML-MDZLAQPJSA-N 282.296 -1.428 10 10 CACE N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)c(O)c1 2121490598 RTATXSDMSWJGRF-JGVFFNPUSA-N 286.309 -1.048 10 10 CACE CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCN=[N+]=[N-] 242463699 DHQJPCIPZHPDSL-MQIGXGKASA-N 290.276 -1.743 10 10 CACE NC(=O)CN(CC(N)=O)Cc1cc(N)ccc1O 61804454 ROWAQKCHRITAKQ-UHFFFAOYSA-N 252.274 -1.253 10 10 CACE NC(=O)C1(CNC(=O)c2ccc(O)c(O)c2)CNC1 2102957996 VWIBUCNDEBJTIU-UHFFFAOYSA-N 265.269 -1.098 10 10 CACE NC(=O)C(NC(=O)c1cc(O)c(O)c(O)c1)C(N)=O 2132350798 QSDIPLJEDBBTBL-UHFFFAOYSA-N 269.213 -2.128 10 10 CACE Nc1ccc(CC(=O)NC[C@H]2NC[C@@H](O)[C@H]2O)cc1 2333605116 ZZRFZAQBBZOLKN-WZRBSPASSA-N 265.313 -1.379 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CO)C(=O)O 40473188 NMGQDIFJWHVYIX-YUMQZZPRSA-N 284.268 -1.471 10 10 CACE CN(C)CCCNC(=O)CCC1C(=O)NNC1=O 74747644 LRMKCVYYPUZZBF-UHFFFAOYSA-N 256.306 -1.388 10 10 CACE O=C(CCN1C(=O)CSC1=S)N[C@H](CO)C(=O)O 1865765244 XHKLNDZEFYOWBV-RXMQYKEDSA-N 292.338 -1.202 10 10 CACE O=C(CNC(=O)Cc1ccc(O)c(O)c1)NCCO 1631176852 UUTRCFZIRUSZOE-UHFFFAOYSA-N 268.269 -1.135 10 10 CACE Nc1ccc(CS(=O)(=O)NCCS(N)(=O)=O)cc1 36744589 MYDFVUQBIBLMIN-UHFFFAOYSA-N 293.370 -1.023 10 10 CACE NS(=O)(=O)NCCNC(=O)c1cccc(O)c1O 2039805064 YLXAVMOQRCGISM-UHFFFAOYSA-N 275.286 -1.379 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@@H](O)[C@H](CO)C1 317426641 LDTHNODXLSLWLJ-JGVFFNPUSA-N 254.242 -1.082 10 10 CACE Nc1ccc(-n2nnc(C(=O)N[C@@H](CO)C(=O)O)n2)cc1 1857879171 WXGDCSDIMDWVFK-QMMMGPOBSA-N 292.255 -1.580 10 10 CACE Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2038077538 MIAKOEWBCMPCQR-LVEVGFFFSA-N 271.269 -1.553 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NC[C@@H]1NC[C@@H](O)[C@@H]1O 2233973282 IOFIRSVGAFYITG-RLCGTCKNSA-N 282.296 -1.550 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@@H](O)[C@@H](CO)C1 2289412204 OTUCYBASLBXCIM-FYBVGQRMSA-N 284.268 -1.721 10 10 CACE NC(=O)C[C@@H](N)C(=O)NCc1ccc(O)c(O)c1O 83512633 RXWHUTGZRCQMEJ-ZCFIWIBFSA-N 269.257 -1.378 10 10 CACE O=C1C=c2cc(-c3cc4c([nH]3)=CC(=O)C(=O)C=4)[nH]c2=CC1=O 207662988 LNUNSMUVNYEWQI-UHFFFAOYSA-N 292.250 -2.565 10 10 CACE NC(=O)CN(CC(N)=O)c1cc2c(cc1N)NC(=O)CC2 61807629 HKMDSEVKXBDQLU-UHFFFAOYSA-N 291.311 -1.070 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 2233974891 LMTFNUJENMVXQR-JMOVZRAMSA-N 284.268 -1.773 10 10 CACE [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O 137342140 WQBCHXWMHQMQKW-XVFCMESISA-N 269.217 -1.534 10 10 CACE NC(=O)C[C@@H](N)C(=O)NCCc1ccc(O)c(O)c1 83494600 HLINSUXBOQDBFV-MRVPVSSYSA-N 267.285 -1.041 10 10 CACE NC(=O)c1cccc(N)c1N[C@@H]1CS(=O)(=O)C[C@H]1O 2121469707 VBKSGDAGQLZZEC-RKDXNWHRSA-N 285.325 -1.063 10 10 CACE Nc1ccc(CC(=O)N[C@@H]2C[C@H](O)[C@@H](O)[C@@H]2O)cc1 2108833336 VWVSBZFCIOPCDR-LYIQGSDWSA-N 266.297 -1.218 10 10 CACE NC(=O)C(NC(=O)[C@H]1CNc2ccccc2N1)C(N)=O 695267790 UBIGFAPYOYIGBB-MRVPVSSYSA-N 277.284 -1.652 10 10 CACE Nc1nnn(CC(=O)NCc2ccc(O)cc2O)n1 1638357545 SEHARZMXQVOPFL-UHFFFAOYSA-N 264.245 -1.017 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 2233974894 LMTFNUJENMVXQR-JUWDTYFHSA-N 284.268 -1.773 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 2188875684 SQIPVZYGVHCAKX-SIWOTSRUSA-N 285.252 -1.612 10 10 CACE N=c1nnc(OC[C@@H]2C[C@@H]3NCCO[C@H]3C2)n[nH]1 2219022638 XAKJGEZJGJYPJL-CSMHCCOUSA-N 252.278 -1.175 10 10 CACE CN1C(=O)C(=CNCCN2CCNCC2)C(=O)NC1=S 2297057303 YIKZUTVYZRTQAY-UHFFFAOYSA-N 297.384 -1.762 10 10 CACE Cc1cn([C@@H]2O[C@H](CO)[C@H](N=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O 29309169 DVRKESVZZVYJRB-JVZYCSMKSA-N 283.244 -1.225 10 10 CACE N[C@@H](C(=O)NC[C@@H](O)CO)c1cc(O)ccc1O 83414130 LIWNOLRVMDFODV-GMSGAONNSA-N 256.258 -1.433 10 10 CACE NC(=O)C1(NC(=O)c2ccc(O)c(O)c2)CNC1 715527808 ITTYPRKEFFDRNJ-UHFFFAOYSA-N 251.242 -1.345 10 10 CACE NC[C@H](CO)NS(=O)(=O)CCOc1ccc(N)cc1 1876404450 WSXYHKQWBXIPDW-SNVBAGLBSA-N 289.357 -1.113 10 10 CACE Nc1ccc(O)c(CN2C[C@@H]3NC(=O)C(=O)N[C@H]3C2)c1 2166794215 POSCNZCHCAGKDX-UWVGGRQHSA-N 276.296 -1.227 10 10 CACE Nc1ccc(CC(=O)NC[C@@H]2NC[C@H](O)[C@H]2O)cc1 2225610518 ZZRFZAQBBZOLKN-GVXVVHGQSA-N 265.313 -1.379 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 2233974901 LMTFNUJENMVXQR-WQGWLQIFSA-N 284.268 -1.773 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CCNC(=O)C1 40458642 TWLAFUBJJOYERF-VIFPVBQESA-N 279.296 -1.074 10 10 CACE N[C@H](C(=O)NC[C@@H](O)CO)c1cc(O)ccc1O 83414123 LIWNOLRVMDFODV-XCBNKYQSSA-N 256.258 -1.433 10 10 CACE NC(=O)C[C@H](N)C(=O)NCCc1ccc(O)c(O)c1 83494601 HLINSUXBOQDBFV-QMMMGPOBSA-N 267.285 -1.041 10 10 CACE NS(=O)(=O)NCCNC(=O)Cc1ccc(O)c(O)c1 2101336572 HNRXDTRPLBKXFT-UHFFFAOYSA-N 289.313 -1.450 10 10 CACE O=C(NCc1ccccc1O)[C@@H]1NC[C@H](O)[C@H]1O 2081155815 LLJJSBGCICOJQO-HBNTYKKESA-N 252.270 -1.298 10 10 CACE Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 15206325 MIAKOEWBCMPCQR-IYKVGLELSA-N 271.269 -1.553 10 10 CACE in-vitro NC(=O)[C@@H]1C(=O)NCCN1C(=O)c1ccc(O)c(O)c1 2184140132 WUQJWUYJQNSFGQ-SECBINFHSA-N 279.252 -1.476 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 49054208 FHPJZSIIXUQGQE-UTSKPXGSSA-N 285.216 -2.214 10 10 CACE NC(=O)[C@@H]1CN(Cc2cc(N)ccc2O)C[C@@H]1C(N)=O 693429920 VJERIHXPOHYXAG-AOOOYVTPSA-N 278.312 -1.007 10 10 CACE NC(=O)C(NC(=O)c1ccc(O)c(O)c1)C(N)=O 695329736 RTEDXDBFDDPQRX-UHFFFAOYSA-N 253.214 -1.833 10 10 CACE O=c1[nH]c(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1 34288682 KUKOUHRUVBQEFK-BUHFOSPRSA-N 282.172 -1.734 10 10 CACE O=C(NC(CO)(CO)CO)c1ccc(O)c(O)c1 236492190 PCEYZEBXXUJWTK-UHFFFAOYSA-N 257.242 -1.457 10 10 CACE O=C(O)[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)c1cc(O)nc(O)c1 2200844267 VJSYLLBSHQFJBU-YRZRMSQOSA-N 284.224 -1.876 10 10 CACE CC(=O)NCC(=O)NCC(=O)NCc1ccc(O)cc1O 1630301711 HZBOHPKVYMEUCK-UHFFFAOYSA-N 295.295 -1.034 10 10 CACE NC(=O)C[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)O 1865876019 MTUZDSAAQVEOJY-YFKPBYRVSA-N 284.224 -1.138 10 10 CACE CN(CC1(O)CNC1)C(=O)c1cc(O)nc(O)c1 2259142033 HMCCPDNLKVAIMU-UHFFFAOYSA-N 253.258 -1.101 10 10 CACE Nc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 44960169 MIAKOEWBCMPCQR-OSUNSFLBSA-N 271.269 -1.553 10 10 CACE in-vitro NS(=O)(=O)NCCCNC(=O)c1cc(O)nc(O)c1 2101342962 OQULZYPTRBLPME-UHFFFAOYSA-N 290.301 -1.594 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 2188875682 SQIPVZYGVHCAKX-DWUJYOPISA-N 285.252 -1.612 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O 2165125459 VYIOGLPCPNFOBV-CHULRUDVSA-N 283.280 -1.389 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@@H](CO)C1 2289407782 GEZKMJDVJMLVKA-ZHAHWJHGSA-N 283.280 -1.116 10 10 CACE N[C@@H](C(=O)NC[C@H](O)CO)c1ccc(O)cc1O 83414090 SVEQWHBNFQGWEC-OIBJUYFYSA-N 256.258 -1.433 10 10 CACE Nc1ccc(CC(=O)NC[C@@H]2NC[C@@H](O)[C@@H]2O)cc1 2225610511 ZZRFZAQBBZOLKN-DMDPSCGWSA-N 265.313 -1.379 10 10 CACE Nc1ccc(OCC(=O)NC[C@@H]2NC[C@@H](O)[C@@H]2O)cc1 2233976363 NXNSDHGLBJWBQN-DMDPSCGWSA-N 281.312 -1.543 10 10 CACE O=C(N[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2329650368 GBGNTMXOHJCRPQ-ZRVLKLQWSA-N 270.241 -1.922 10 10 CACE NC(=O)CN(Cc1ccc(N)cc1)S(N)(=O)=O 163346221 YOLFNDCLJZDAQK-UHFFFAOYSA-N 258.303 -1.240 10 10 CACE CC(=O)C(=O)COC(=O)[C@@H]1CCCN(S(N)(=O)=O)C1 815265871 WVTXLKZAMZVECF-MRVPVSSYSA-N 292.313 -1.397 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@@H](O)[C@H]1CO 2136119368 BVSKKIUMWFIGFG-FWWHASMVSA-N 270.241 -1.969 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@@H](O)[C@H]1CO 2136120418 HFOSLWWANFCCBZ-HDBBIHSSSA-N 269.253 -1.364 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 2233974897 LMTFNUJENMVXQR-QUNWWBBNSA-N 284.268 -1.773 10 10 CACE O=C(O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1cccc(O)c1O 2200843286 HDFRJIXTSNFGGR-OYNCUSHFSA-N 283.236 -1.271 10 10 CACE COc1ccc(N(CC(N)=O)CC(N)=O)c(CO)c1 2227709901 ZHELBPMKYJFWCW-UHFFFAOYSA-N 267.285 -1.036 10 10 CACE NC(=O)[C@@]1(O)CCN(C(=O)c2cc(O)nc(O)c2)C1 312015351 VCDPUJLVLCRJSW-LLVKDONJSA-N 267.241 -1.445 10 10 CACE CS(=O)(=O)C1CC(COc2nnc(=N)[nH]n2)C1 2307566476 WPWNARZSNVWDIU-UHFFFAOYSA-N 259.291 -1.119 10 10 CACE O=C(NCCc1nnn[nH]1)c1cc(O)nc(O)c1 310860918 CNXBTKDJAIXIGE-UHFFFAOYSA-N 250.218 -1.022 10 10 CACE O=C(N[C@]1(CO)CCNC1)c1cc(O)nc(O)c1 2070029420 CATKYJLCCBMQAT-LLVKDONJSA-N 253.258 -1.053 10 10 CACE N=c1nnc(OC[C@@H]2CC[C@@H]3CNC[C@H]3O2)n[nH]1 2260670128 USNFJUCMOASIBG-GJMOJQLCSA-N 252.278 -1.175 10 10 CACE NCC(CO)(CO)NC(=O)CCOc1ccc(N)cc1 2280450155 SCXTXEDNTUOCJK-UHFFFAOYSA-N 283.328 -1.164 10 10 CACE OC[C@@H]1C[C@H](NCc2ccc(O)c(O)c2O)[C@@H](O)[C@H]1O 2177944024 JKYUGBLRBFIEJG-RJVLYZLMSA-N 285.296 -1.004 10 10 CACE [N-]=[N+]=NC[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O 72190342 SKAPTXLYLBUGMP-MTSNSDSCSA-N 283.244 -1.286 10 10 CACE O=C(O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1cc(O)nc(O)c1 2200844266 VJSYLLBSHQFJBU-WLGLDCGKSA-N 284.224 -1.876 10 10 CACE CC(=O)NCC(=O)NCC(=O)NCc1cc(O)ccc1O 1455357511 SBPPHXXOLJYIRT-UHFFFAOYSA-N 295.295 -1.034 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O)c1cccc(O)c1O 2108826553 WNCSGRIDJPVVHC-RXDXJJGDSA-N 269.253 -1.317 10 10 CACE COc1cccc(CNC(C(N)=O)C(N)=O)c1O 695339787 HPDDDTAOQDXEKF-UHFFFAOYSA-N 253.258 -1.170 10 10 CACE COC[C@@H](NC(=O)c1cc(O)nc(O)c1)C(N)=O 2034938086 LPOAGCLDUGPCBC-ZCFIWIBFSA-N 255.230 -1.277 10 10 CACE NC(=O)[C@H]1CNCCN1C(=O)c1cccc(O)c1O 126691241 KLUMSQLEKMDZML-MRVPVSSYSA-N 265.269 -1.003 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@@H]1CO 2136123116 PTPLZKCBHXQFMD-SWPVVBRQSA-N 269.253 -1.364 10 10 CACE Nc1ccc(OCC(=O)NC[C@@H]2NC[C@H](O)[C@H]2O)cc1 2233976368 NXNSDHGLBJWBQN-GVXVVHGQSA-N 281.312 -1.543 10 10 CACE NC(=O)[C@@H](O)CNS(=O)(=O)Cc1ccc(N)cc1 228497709 WDRWDMDBNNBEQT-VIFPVBQESA-N 273.314 -1.466 10 10 CACE N[C@H](CNC(=O)c1cc(O)c(O)c(O)c1)C(=O)O 2068621653 QETCLDHHWDWZTC-RXMQYKEDSA-N 256.214 -1.055 10 10 CACE Oc1ccc(CN[C@@H]2C[C@H](O)[C@H](O)[C@@H]2O)c(O)c1O 2108830428 RYXBIGUUMFJHRR-SDOWVZNUSA-N 271.269 -1.252 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@H](O)[C@H](CO)C1 2289414824 VDMYYZYTYQBUDQ-BKDNQFJXSA-N 283.280 -1.116 10 10 CACE O=C(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 257579864 VWQASRWQZBVNEI-GUDRVLHUSA-N 286.236 -1.306 10 10 CACE endogenous,in-man NC(=O)C1(O)CN(C(=O)COc2ccc(N)cc2)C1 1915245681 YBFOQMUSMXSOIJ-UHFFFAOYSA-N 265.269 -1.294 10 10 CACE NC(=O)C[C@H](N)C(=O)NCc1ccc(O)c(O)c1 83395054 RGUJUVABYNADNZ-ZETCQYMHSA-N 253.258 -1.083 10 10 CACE O=C(NC[C@@H]1CNC[C@@H]1O)c1cc(O)nc(O)c1 702853423 UUDSINKAXVNOLT-YUMQZZPRSA-N 253.258 -1.197 10 10 CACE COc1cc(N2CCNC(=O)[C@@H]2C(N)=O)ccc1CN 2204544725 GCHJNYVYYBAUKX-NSHDSACASA-N 278.312 -1.056 10 10 CACE [N-]=[N+]=NC1CN(S(=O)(=O)N2CCS(=O)(=O)CC2)C1 2045261689 VCQXDAWDMHSJOQ-UHFFFAOYSA-N 295.346 -1.044 10 10 CACE O=C1CN(C(=O)c2cc(O)c(O)c(O)c2)CC(=O)N1 2132351122 UJTBQVRDNMAYTL-UHFFFAOYSA-N 266.209 -1.098 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@H](O)[C@H]1O)c1cccc(O)c1O 2177877692 SUWFRDODSGNGAY-PQBBIKFRSA-N 283.280 -1.070 10 10 CACE O=C(CN1C[C@H](O)[C@H](O)[C@@H]1CO)c1ccc(O)c(O)c1 2201054257 MLCIWAUYRQVIJG-AQUOVQTQSA-N 283.280 -1.321 10 10 CACE COC[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1cc(O)nc(O)c1 2233862306 HXBJZIOCDQNKNV-XLDPMVHQSA-N 284.268 -1.315 10 10 CACE NC(=O)C1(O)CCN(C(=O)c2cc(O)nc(O)c2)CC1 312489003 OYMHBDYGFUYVIL-UHFFFAOYSA-N 281.268 -1.055 10 10 CACE O=C(N[C@@H]1C(=O)NC[C@H]1C(=O)O)c1cc(O)nc(O)c1 2144410327 IKPZVWQKUDDKGQ-XRGYYRRGSA-N 281.224 -1.578 10 10 CACE O=C(O)CN(CC(=O)O)C[C@@H]1SC(=S)NC1=O 247397713 MPWCVWMBFCTFMP-BYPYZUCNSA-N 278.311 -1.026 10 10 CACE CN1C(=O)C(=CNN2CCOCC2)C(=O)NC1=S 2296549745 SWSXBSGYKGDGMZ-UHFFFAOYSA-N 270.314 -1.420 10 10 CACE NCC(CO)(CO)NC(=O)c1cc(O)c(O)c(O)c1 2265752349 CWWCXVLVQSPRRG-UHFFFAOYSA-N 272.257 -1.785 10 10 CACE O=C1CS(=O)(=O)C[C@@H](C(=O)NCc2ccccc2O)N1 1636057949 NOIIAVGFHDLKHR-VIFPVBQESA-N 298.320 -1.078 10 10 CACE CN1C(=O)N=C(O)/C(=C\N[C@H](CC(=O)O)C(=O)O)C1=O 102705398 LMFBVBCAQDSNMM-QLSVQJPWSA-N 285.212 -1.064 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H]1CCNC1=O 693888029 DIHJODRWZRRRGK-IUCAKERBSA-N 279.296 -1.028 10 10 CACE O=C(NCCc1ccc(O)c(O)c1)[C@@H]1NC[C@@H](O)[C@@H]1O 2201147483 ATYJPGMMZBEEGX-UTUOFQBUSA-N 282.296 -1.550 10 10 CACE CN1C[C@H](NC(=O)c2cc(O)nc(O)c2)[C@H](O)C1 2029866877 LVSUOXHMAFHHKV-JGVFFNPUSA-N 253.258 -1.103 10 10 CACE O=C(N[C@@H]1CNCC[C@H]1O)c1cc(O)nc(O)c1 2063328810 LCRSMLLAHMUTEG-HTQZYQBOSA-N 253.258 -1.055 10 10 CACE O=C(N[C@@H]1CONC1=O)c1cc(O)c(O)c(O)c1 1148589744 JQIGLNIMFAVOJU-RXMQYKEDSA-N 254.198 -1.037 10 10 CACE O=C(O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1cc(O)nc(O)c1 2200844265 VJSYLLBSHQFJBU-HQLVHBAOSA-N 284.224 -1.876 10 10 CACE Nc1ccc(CC(=O)N2C[C@@H](O)[C@@H](O)[C@H]2CO)cc1 2332916826 VHFLXZGZLIJKMZ-WZRBSPASSA-N 266.297 -1.264 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O)c1cccc(O)c1O 2177877695 SUWFRDODSGNGAY-VPZHOCMTSA-N 283.280 -1.070 10 10 CACE Nc1ccc(OCC(=O)NCC(CO)(CO)CO)cc1 2179795022 MSTRZEIPNOINFD-UHFFFAOYSA-N 284.312 -1.273 10 10 CACE O=C(NCCc1ccc(O)c(O)c1)[C@@H]1NC[C@H](O)[C@H]1O 2201147481 ATYJPGMMZBEEGX-QJPTWQEYSA-N 282.296 -1.550 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC[C@](O)(CO)[C@H](O)C1 2234104568 HKNHJCJXNBSOIG-PELKAZGASA-N 284.268 -1.577 10 10 CACE O=C1NC(=O)[C@@]2(CCN(C(=O)c3cc(O)nc(O)c3)C2)N1 167939744 FWBOFBIFFRMZTL-LBPRGKRZSA-N 292.251 -1.083 10 10 CACE CN1NC(=O)[C@H](CC(=O)N2CCC3(CC2)OCCO3)C1=O 169995827 SFKVCSJZUNRPOI-VIFPVBQESA-N 297.311 -1.139 10 10 CACE Nc1ccc(CS(=O)(=O)NC(CO)(CO)CO)cc1 236351480 NUKPMXITZVKZRN-UHFFFAOYSA-N 290.341 -1.596 10 10 CACE COC[C@H](NC(=O)c1cc(O)nc(O)c1)C(N)=O 2034938085 LPOAGCLDUGPCBC-LURJTMIESA-N 255.230 -1.277 10 10 CACE Nc1ccc(OCC(=O)N2C[C@H](O)[C@H](O)[C@H]2CO)cc1 2201034388 OTMYSKKRMAENML-NTZNESFSSA-N 282.296 -1.428 10 10 CACE Nc1ccc(OCCS(=O)(=O)NC(CO)CO)cc1 87749327 QHPQKWUTQYYFCC-UHFFFAOYSA-N 290.341 -1.080 10 10 CACE Nc1ccc(OCC(=O)NCCNS(N)(=O)=O)cc1 2101321245 GBFPGVZQLJHRQM-UHFFFAOYSA-N 288.329 -1.443 10 10 CACE [N-]=[N+]=NCC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O 2080705130 AFNOHTDETQTADW-WEAIKQDOSA-N 262.222 -2.787 10 10 CACE CC(=O)N[C@H]1[C@H](CN=[N+]=[N-])O[C@@H](O)[C@H](NC(C)=O)[C@@H]1O 1083816683 FIJZKXUMKHGWIH-SRQGCSHVSA-N 287.276 -1.616 10 10 CACE NC(=O)C1(NS(=O)(=O)Cc2ccc(N)cc2)CNC1 1876418358 XMHOJKWHSQSTKK-UHFFFAOYSA-N 284.341 -1.485 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@@H]1O)c1cccc(O)c1O 2225613702 QUMJLJSBNWIMKM-OVYXKVPISA-N 268.269 -1.479 10 10 CACE C[C@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)O 59168863 KXXLNANRUQRKNJ-YFKPBYRVSA-N 255.230 -1.017 10 10 CACE Nc1ccc(-n2nnc(C(=O)N=c3nn[nH][nH]3)n2)cc1 1857878757 LGZZGOZCQJBDGJ-UHFFFAOYSA-N 272.232 -1.568 10 10 CACE O=C1C[C@H](NC(=O)c2cc(O)nc(O)c2)C(=O)N1 2034963135 OPYDFRPXQSGPAU-YFKPBYRVSA-N 251.198 -1.362 10 10 CACE NC(=O)CN(CC(N)=O)c1cc2c(cc1N)OCCO2 61807522 MHJSWYRLXDCGIY-UHFFFAOYSA-N 280.284 -1.183 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O 504339224 FHPJZSIIXUQGQE-VOQBNFLRSA-N 285.216 -1.802 10 10 CACE O=C(NCC1(O)CS(=O)(=O)C1)c1cc(O)nc(O)c1 2267893844 ZOALHIPQWVODIT-UHFFFAOYSA-N 288.281 -1.618 10 10 CACE NC(=O)[C@H](O)CNC(=O)Cc1ccc(O)c(O)c1 1467711515 PSCQDFMHVGVHQG-SECBINFHSA-N 254.242 -1.397 10 10 CACE O=C1CN(C(=O)c2cc(O)nc(O)c2)CCN1CCO 2171083145 MDMNDKOANOVFMG-UHFFFAOYSA-N 281.268 -1.231 10 10 CACE NC[C@@H](CO)NS(=O)(=O)CCOc1ccc(N)cc1 1876401934 WSXYHKQWBXIPDW-JTQLQIEISA-N 289.357 -1.113 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@@H](O)[C@@H]1CO 2136119367 BVSKKIUMWFIGFG-BYULHYEWSA-N 270.241 -1.969 10 10 CACE NC(=O)C1(CNC(=O)COc2ccc(N)cc2)CNC1 2191746797 BQABZHDGPRHUPN-UHFFFAOYSA-N 278.312 -1.161 10 10 CACE O=C(NCc1ccccc1O)[C@H]1NC[C@@H](O)[C@H]1O 2311723554 LLJJSBGCICOJQO-OUAUKWLOSA-N 252.270 -1.298 10 10 CACE NC(=O)C1(NC(=O)c2cccc(O)c2O)CNC1 715533476 TVMUFBIVAIIGMB-UHFFFAOYSA-N 251.242 -1.345 10 10 CACE O=C(N[C@H]1CCNC[C@H]1O)c1cc(O)nc(O)c1 710373812 HNCSEYFURGOPCT-JGVFFNPUSA-N 253.258 -1.055 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O 725326151 AFNOHTDETQTADW-FDQSEENZSA-N 262.222 -2.787 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC[C@@](O)(CO)[C@H](O)C1 2234104569 HKNHJCJXNBSOIG-PRHODGIISA-N 284.268 -1.577 10 10 CACE NC(=O)C1(O)CN(C(=O)c2cccc(O)c2O)C1 1150112656 ZDRYLVMHDUHLIV-UHFFFAOYSA-N 252.226 -1.230 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@H]1O)c1cc(O)nc(O)c1 2225613100 MOFVEOYDUPIHMK-PJKMHFRUSA-N 269.257 -2.084 10 10 CACE O=C(N[C@H]1C(=O)NC[C@H]1C(=O)O)c1cc(O)nc(O)c1 2144410320 IKPZVWQKUDDKGQ-SVGQVSJJSA-N 281.224 -1.578 10 10 CACE Nc1ccc(CC(=O)NCC(O)(CO)CO)cc1 1913784710 ZYQOISVQUBMHJU-UHFFFAOYSA-N 254.286 -1.357 10 10 CACE [N-]=[N+]=NCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1O 2333261557 ZAFBFGDCEFQDFD-JXOAFFINSA-N 299.243 -1.629 10 10 CACE OCC(CO)(CO)CNCc1ccc(O)c(O)c1O 2123219855 JXBQAPVURBPKKW-UHFFFAOYSA-N 273.285 -1.144 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O 2165125456 VYIOGLPCPNFOBV-BWIZUMNXSA-N 283.280 -1.389 10 10 CACE N[C@@H](C(=O)NC[C@H](O)CO)c1cc(O)ccc1O 83414121 LIWNOLRVMDFODV-OIBJUYFYSA-N 256.258 -1.433 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@@H](O)[C@@H](CO)C1 2289414825 VDMYYZYTYQBUDQ-GGVZMXCHSA-N 283.280 -1.116 10 10 CACE CN(CC(N)=O)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1 41066760 KKXKKDKDDOMALG-QMMMGPOBSA-N 267.285 -1.089 10 10 CACE O=c1c2c(ccn1CC(CO)(CO)CO)CCNC2 2123285330 YKJAYNYDRBPQSL-UHFFFAOYSA-N 268.313 -1.543 10 10 CACE NC(=O)CN(CCC(=O)Nc1ccc(N)cc1)CC(N)=O 61804331 SJOXMIDAGLSGNM-UHFFFAOYSA-N 293.327 -1.130 10 10 CACE O=C(N[C@H]1CNCC[C@@H]1O)c1cc(O)nc(O)c1 2063328813 LCRSMLLAHMUTEG-YUMQZZPRSA-N 253.258 -1.055 10 10 CACE N=c1nnc(OC[C@@H]2CC[C@H]3CNC[C@H]3O2)n[nH]1 2260670125 USNFJUCMOASIBG-BIIVOSGPSA-N 252.278 -1.175 10 10 CACE COC[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)c1cc(O)nc(O)c1 2233862304 HXBJZIOCDQNKNV-SOCHQFKDSA-N 284.268 -1.315 10 10 CACE Nc1ccc(CC(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@@H]2O)cc1 2108833335 VWVSBZFCIOPCDR-DNIRFERGSA-N 266.297 -1.218 10 10 CACE NC(=O)C1(O)CN(c2ccc3c(c2)NC(=O)[C@H]3N)C1 1915248398 FUZIJZWZNMITOM-VIFPVBQESA-N 262.269 -1.325 10 10 CACE COc1cc(N2CCNC(=O)[C@H]2C(N)=O)ccc1CO 2204535646 IVVSUFVWCCCGDI-LLVKDONJSA-N 279.296 -1.022 10 10 CACE Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 1319719 MIAKOEWBCMPCQR-OOCWMUITSA-N 271.269 -1.553 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)c1ccc(O)c(O)c1 226995603 QWATWLRGFSTVQI-UHFFFAOYSA-N 267.241 -1.489 10 10 CACE N[C@@H]1C(=O)Nc2cc(N3C[C@H](O)[C@@H](O)[C@@H]3CO)ccc21 2201032734 IRKLZQPAFZTYGX-BJDJZHNGSA-N 279.296 -1.459 10 10 CACE O=C(N[C@H]1C[C@@H](CO)[C@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2355675141 NUATWBRECQLEQO-AGNRWKBWSA-N 284.268 -1.675 10 10 CACE CN1NC(=O)[C@H](CC(=O)NC[C@@H]2CCCO2)C1=O 169995608 XDXSEPIXUOAMFY-YUMQZZPRSA-N 255.274 -1.209 10 10 CACE NC(=O)[C@@H]1CNCCN1C(=O)c1ccc(O)c(O)c1 236160562 PJKCNEAVYPNTIU-QMMMGPOBSA-N 265.269 -1.003 10 10 CACE NC(=O)[C@@H]1C[C@@H](N)CN(C(=O)c2cc(O)nc(O)c2)C1 2151041948 QHGZXAMSADCYNH-HTQZYQBOSA-N 280.284 -1.233 10 10 CACE NC(=O)[C@@H]1CNCCN1C(=O)c1cc(O)c(O)c(O)c1 2188920804 YLVJPERSCKIWTH-ZETCQYMHSA-N 281.268 -1.297 10 10 CACE Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 33358900 MIAKOEWBCMPCQR-WTPMCQDGSA-N 271.269 -1.553 10 10 CACE in-vitro NC(=O)C1(N)CCN(C(=O)c2cc(O)nc(O)c2)CC1 2154305729 FGDUQQHXFBQDTQ-UHFFFAOYSA-N 280.284 -1.088 10 10 CACE O=C(N[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1 2356975375 SQIPVZYGVHCAKX-GWUQXTJUSA-N 285.252 -1.612 10 10 CACE CN(C(=O)c1cc(O)nc(O)c1)[C@H]1CNC[C@@H]1O 234309748 ZHZNPISPCMUMNP-YUMQZZPRSA-N 253.258 -1.103 10 10 CACE NC(=O)C1(O)CN(C(=O)c2ccc(O)c(O)c2)C1 1915230254 XFYLCKJUPOSWIV-UHFFFAOYSA-N 252.226 -1.230 10 10 CACE O=C(CCN1C(=O)CSC1=S)N[C@@H](CO)C(=O)O 1865765245 XHKLNDZEFYOWBV-YFKPBYRVSA-N 292.338 -1.202 10 10 CACE CNC1(C(N)=O)CN(C(=O)COc2ccc(N)cc2)C1 2191651714 IZXGLLXIFVSFCU-UHFFFAOYSA-N 278.312 -1.067 10 10 CACE CN1CCN(C=C2C(=O)NC(=S)NC2=O)CC1 4702750 WBEVPUYUBGRDGT-UHFFFAOYSA-N 254.315 -1.351 10 10 CACE NS(=O)(=O)NCCNC(=O)[C@@H]1CNc2ccccc2N1 2157528500 LNDZXRUNEWVCOP-JTQLQIEISA-N 299.356 -1.198 10 10 CACE NC(=O)CN(Cc1ccc(N)cc1)C[C@@H](O)CO 130600854 QSIFZTAAQDVTQU-LLVKDONJSA-N 253.302 -1.091 10 10 CACE CN(C(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(CO)CO 313475863 GMGIGVMFAGRZMA-JTQLQIEISA-N 284.312 -1.221 10 10 CACE COC[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1cc(O)nc(O)c1 2233862305 HXBJZIOCDQNKNV-VHSKPIJISA-N 284.268 -1.315 10 10 CACE NS(=O)(=O)NCCNC(=O)c1ccc(O)c(O)c1 2039804394 QWOFKBPNXVOMIR-UHFFFAOYSA-N 275.286 -1.379 10 10 CACE N[C@@]1(C(=O)C(=O)C[C@H]2C[C@H](N)C2)CCS(=O)(=O)C1 2052079715 BZPQRPZQSWQDLD-LAEOZQHASA-N 274.342 -1.232 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@@H]1CO 2200872255 HJLJISIPXUBNGJ-JMOVZRAMSA-N 285.252 -1.658 10 10 CACE CNS(=O)(=O)NCC(=O)NCc1c(O)cccc1O 1597573474 DYVGXTWABTUKJR-UHFFFAOYSA-N 289.313 -1.232 10 10 CACE NC(=O)CC[C@@H](NC(=O)c1cc(O)nc(O)c1)C(=O)O 19517839 KKXHGFWJDZSLEM-ZCFIWIBFSA-N 283.240 -1.059 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2108825663 OVTLGHVFTPQMJG-RDXMDHJPSA-N 269.253 -1.317 10 10 CACE O=C(CN1C[C@H](O)[C@@H](O)[C@@H]1CO)c1ccc(O)c(O)c1 2201054258 MLCIWAUYRQVIJG-HJIKLVIJSA-N 283.280 -1.321 10 10 CACE COCCN1C(=O)/C(=C/NCC(N)=O)C(=O)NC1=S 105255204 DWPPJIBCRHXKSQ-GQCTYLIASA-N 286.313 -2.165 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@H]1CO 2136123112 PTPLZKCBHXQFMD-GGVZMXCHSA-N 269.253 -1.364 10 10 CACE NC(=O)C(NCc1ccc(O)c(O)c1O)C(N)=O 710068436 RZLACROKQHOAOS-UHFFFAOYSA-N 255.230 -1.768 10 10 CACE CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1OCCN=[N+]=[N-] 616582361 DHQJPCIPZHPDSL-GENCIFFESA-N 290.276 -1.743 10 10 CACE CN(C)S(=O)(=O)NCC(=O)NCCN=[N+]=[N-] 309289619 JLDZJUFWKBIUBU-UHFFFAOYSA-N 250.284 -1.191 10 10 CACE NC[C@]1(CO)COCCN1C(=O)c1cc(O)nc(O)c1 694633797 BTYNNVLNKPHULK-LBPRGKRZSA-N 283.284 -1.345 10 10 CACE Cn1[nH]c(CN)nc1=NC(=O)c1cc(O)nc(O)c1 2126733537 JQDQMWNXHXVDAS-UHFFFAOYSA-N 264.245 -1.246 10 10 CACE O=C1c2oc(=O)c(=O)oc2C(=O)c2oc(=O)c(=O)oc21 213696910 MRCXLGTUCARGTL-UHFFFAOYSA-N 280.100 -1.725 10 10 CACE Nc1ccc(O)c(CNS(=O)(=O)N2CC(O)C2)c1 1914162035 XNHKBXNELBCXKA-UHFFFAOYSA-N 273.314 -1.015 10 10 CACE O=C1C[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C(=O)N1 2132407140 NHDIUMUXMTVKQD-YFKPBYRVSA-N 266.209 -1.052 10 10 CACE C[C@@H](NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)O 59168864 KXXLNANRUQRKNJ-RXMQYKEDSA-N 255.230 -1.017 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@H]1CO 2200872257 HJLJISIPXUBNGJ-UASFKTIASA-N 285.252 -1.658 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O)c1cc(O)nc(O)c1 2108824410 GBGNTMXOHJCRPQ-HAYUDISJSA-N 270.241 -1.922 10 10 CACE O=C(NC(CO)(CO)CO)c1cc(O)c(O)c(O)c1 38257648 FRIAQPKSEUZWMK-UHFFFAOYSA-N 273.241 -1.751 10 10 CACE CN[C@H]1C(=O)Nc2cc(N3CC(O)(C(N)=O)C3)ccc21 1915249312 VTLPCFSMUHJEJJ-SNVBAGLBSA-N 276.296 -1.064 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1O 2108826552 WNCSGRIDJPVVHC-PFSJRZQVSA-N 269.253 -1.317 10 10 CACE O=C(NC(CO)(CO)C(=O)O)c1cc(O)nc(O)c1 2344107619 DFWFWLVCLZIMFW-UHFFFAOYSA-N 272.213 -1.969 10 10 CACE NC(=O)C[C@H](NC(=O)c1cc(O)nc(O)c1)C(=O)O 19518244 TWTOPRAKCXKLEA-YFKPBYRVSA-N 269.213 -1.449 10 10 CACE [N-]=[N+]=NC[C@@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O 222653220 KBAKEEAIYVELKC-GNFDWLABSA-N 285.149 -1.786 10 10 CACE O=C1NC(=S)N(C2CC2)C(=O)C1=CNCCO 2296946497 FQUYRASCCCYHOH-UHFFFAOYSA-N 255.299 -1.142 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1CC(O)(CO)C1 2171950999 KQEKNSOQBLTZBR-VIFPVBQESA-N 282.296 -1.467 10 10 CACE CCN1CCN(CC(=O)OCC(=O)C(C)=O)C(=O)C1=O 808503913 OVNGXXICYWWXKM-UHFFFAOYSA-N 284.268 -1.622 10 10 CACE O=C(O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1cccc(O)c1O 2200843284 HDFRJIXTSNFGGR-KHQFGBGNSA-N 283.236 -1.271 10 10 CACE CS(=O)(=O)C[C@@H](N)C(=O)C(=O)C[C@H]1C[C@H](N)C1 2299076369 KUDRLYJAOXPNRY-BWZBUEFSSA-N 262.331 -1.376 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@H](O)[C@@H](CO)C2)cc1 2289490890 VNRNHTJXTDVLAH-SCDSUCTJSA-N 280.324 -1.016 10 10 CACE NC(=O)CNC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 40531261 JDYYUYPDLGZRJT-SSDOTTSWSA-N 297.267 -1.122 10 10 CACE CN1C(=O)N=C(O)/C(=C\N[C@@H](CC(=O)O)C(=O)O)C1=O 102705395 LMFBVBCAQDSNMM-BHYDHMSTSA-N 285.212 -1.064 10 10 CACE NC(=O)C1(N)CN(C(=O)c2cc(O)nc(O)c2)C1 2047093733 MJQFNUUKYUKELL-UHFFFAOYSA-N 252.230 -1.869 10 10 CACE O=C(NC[C@@H](O)C(=O)O)c1cc(O)c(O)c(O)c1 2068566296 JLDKJIJUABGRRN-SSDOTTSWSA-N 257.198 -1.021 10 10 CACE NCc1ccc(N2C[C@H]3NC(=O)C(=O)N[C@@H]3C2)cc1 2110483590 GQQXDNVBBZUORM-GHMZBOCLSA-N 260.297 -1.052 10 10 CACE O=[N+]([O-])c1cc(N2C[C@H](O)[C@@H](O)[C@@H]2CO)ccc1CO 2201002656 DOGCYMBKAHQMDE-SRVKXCTJSA-N 284.268 -1.010 10 10 CACE O=C(N[C@H]1CNCC[C@H]1O)c1cc(O)nc(O)c1 2063328811 LCRSMLLAHMUTEG-JGVFFNPUSA-N 253.258 -1.055 10 10 CACE CNS(=O)(=O)NCC(=O)NCc1ccc(O)cc1O 1570462282 MGPFCVMBUUQVSS-UHFFFAOYSA-N 289.313 -1.232 10 10 CACE CO[C@@H]1CN[C@H](COc2nnc(=N)[nH]n2)[C@H]1OC 2219015284 OYAUKOWAVFOUKS-FSDSQADBSA-N 256.266 -1.940 10 10 CACE Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 12503323 MIAKOEWBCMPCQR-JCIQBVFBSA-N 271.269 -1.553 10 10 CACE NC(=O)C(NC(=O)Cc1ccc(N)cc1)C(N)=O 695353438 IBNDPLMECYKUKH-UHFFFAOYSA-N 250.258 -1.733 10 10 CACE O=C(NCc1ccccc1O)[C@@H]1NC[C@@H](O)[C@H]1O 2081155814 LLJJSBGCICOJQO-GMTAPVOTSA-N 252.270 -1.298 10 10 CACE NC(=O)[C@@]1(O)CCN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188867518 BYKGMAHUYCBSBA-GFCCVEGCSA-N 282.252 -1.134 10 10 CACE CC(=O)N[C@H]1[C@@H](OCCN=[N+]=[N-])O[C@H](CO)[C@H](O)[C@H]1O 216450826 DHQJPCIPZHPDSL-ZJDVBMNYSA-N 290.276 -1.743 10 10 CACE OC[C@@H]1C[C@H](NCc2ccc(O)c(O)c2O)[C@@H](O)[C@@H]1O 2177944021 JKYUGBLRBFIEJG-LDDIKCJXSA-N 285.296 -1.004 10 10 CACE NC(=O)CC[C@H](NC(=O)c1cc(O)nc(O)c1)C(=O)O 19517840 KKXHGFWJDZSLEM-LURJTMIESA-N 283.240 -1.059 10 10 CACE NC(=O)C(NC(=O)Nc1ccc(N)cc1)C(N)=O 695264889 BQAJFPFAACSOFN-UHFFFAOYSA-N 251.246 -1.271 10 10 CACE [N-]=[N+]=NC[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O 222653165 KBAKEEAIYVELKC-PQMKYFCFSA-N 285.149 -1.786 10 10 CACE C[C@@H](NC(=O)c1cc(O)nc(O)c1)C1(O)CNC1 1918702146 LMFIEHHTXHLLSC-ZCFIWIBFSA-N 253.258 -1.055 10 10 CACE N[C@]1(C(=O)C(=O)C[C@H]2C[C@H](N)C2)CCS(=O)(=O)C1 2052079716 BZPQRPZQSWQDLD-SOCHQFKDSA-N 274.342 -1.232 10 10 CACE NC(=O)[C@H]1CN(Cc2cc(N)ccc2O)C[C@@H]1C(N)=O 693429966 VJERIHXPOHYXAG-UWVGGRQHSA-N 278.312 -1.007 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC[C@H](O)CO 2182245668 ZYTRYELIUBELBI-UWVGGRQHSA-N 284.312 -1.173 10 10 CACE O=C(O)[C@@H](O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O 6091890 PHFSBARLASYIFM-LDYMZIIASA-N 272.209 -1.099 10 10 CACE endogenous,in-man O=C(NC1(CCO)CNC1)c1cc(O)nc(O)c1 398184809 XUDZOCFFFSIZGS-UHFFFAOYSA-N 253.258 -1.053 10 10 CACE Nc1ccc(CCNC(=O)C(=O)N[C@H]2CCNC2=O)cc1 1350464282 ANDTZNLNCGKRMA-NSHDSACASA-N 290.323 -1.068 10 10 CACE COc1cc(N(CC(N)=O)CC(N)=O)ccc1CO 2139682241 FIIWQRIAKYKFQB-UHFFFAOYSA-N 267.285 -1.036 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@@H]1CO 2200873373 BVAQWQWBTFFIFR-QWRKXWFKSA-N 283.280 -1.435 10 10 CACE N=c1nnc(OC[C@@H]2NCC23CCOCC3)n[nH]1 2327759881 JKXAQYMGIDVYMV-ZETCQYMHSA-N 252.278 -1.173 10 10 CACE COc1cc(N2CCNC(=O)[C@H]2C(N)=O)ccc1CN 2204544724 GCHJNYVYYBAUKX-LLVKDONJSA-N 278.312 -1.056 10 10 CACE NS(=O)(=O)NCCNCc1cccc(O)c1O 1995948667 CMLSZZLJVXHFEX-UHFFFAOYSA-N 261.303 -1.020 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1 2188875683 SQIPVZYGVHCAKX-QVLJUYROSA-N 285.252 -1.612 10 10 CACE NC(=O)CS(=O)(=O)C[C@H](O)COc1ccc(N)cc1 722431562 IEWBXXYQACYTOU-SECBINFHSA-N 288.325 -1.091 10 10 CACE O=C(NCC1(O)CNC1)c1cc(O)c(O)c(O)c1 2068615976 VGOHJGHXLJFZFJ-UHFFFAOYSA-N 254.242 -1.133 10 10 CACE CS(=O)(=O)C[C@@H](N)C(=O)C(=O)C[C@H]1C[C@H](N)C1 2299074956 KUDRLYJAOXPNRY-BWZBUEFSSA-N 262.331 -1.376 10 10 CACE CC(=O)N[C@H]1[C@H](O)O[C@H](CN=[N+]=[N-])[C@H](NC(C)=O)[C@H]1O 1083816680 FIJZKXUMKHGWIH-JDDHQFAOSA-N 287.276 -1.616 10 10 CACE NS(=O)(=O)C1CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2132414054 SUOYVKCLKGOBCQ-UHFFFAOYSA-N 288.281 -1.084 10 10 CACE O=C(NC(CO)(CO)CO)c1cc(O)nc(O)c1 236491127 CFSZAGBSVGWDHV-UHFFFAOYSA-N 258.230 -2.062 10 10 CACE C[C@H](NCC(=O)O)C(=O)C(=O)[C@@H](C)NCC(=O)O 642814948 ONQHZWPASWUIFX-OLQVQODUSA-N 260.246 -1.750 10 10 CACE NC(=O)C1(NC(=O)c2cc(O)nc(O)c2)CNC1 715526608 BKCKARWXFVQCNS-UHFFFAOYSA-N 252.230 -1.950 10 10 CACE Nc1ccc(CC(=O)NCC(CO)(CO)CO)cc1 2123234322 NXZVLMYLEJSWKA-UHFFFAOYSA-N 268.313 -1.109 10 10 CACE NC(=O)CN(Cc1ccc(N)cc1)c1n[nH]c(=O)[nH]c1=O 37672419 IISVFOXYPIAWRI-UHFFFAOYSA-N 290.283 -1.468 10 10 CACE NC(=O)C[C@@H](N)C(=O)NCc1ccc(O)cc1O 83395048 GYRWLEYKQICFIG-MRVPVSSYSA-N 253.258 -1.083 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@H](O)[C@@H](O)C1 2068578091 QKMXCCQSTSWREO-IUCAKERBSA-N 255.226 -1.019 10 10 CACE NC(=O)[C@@H]1C(=O)NCCN1C(=O)Cc1ccc(N)cc1 2184138949 SLEWXPTZDNXEJN-LLVKDONJSA-N 276.296 -1.376 10 10 CACE NC(=O)C[C@@H](N)C(=O)NCc1cc(O)ccc1O 83395059 HCEWTXVEEDPKHI-MRVPVSSYSA-N 253.258 -1.083 10 10 CACE O=C(NC(C(=O)O)C(=O)O)c1cc(O)nc(O)c1 310783188 SCDFPTRURWHWMO-UHFFFAOYSA-N 256.170 -1.240 10 10 CACE Nc1ccc(CC(=O)NC(CO)(CO)C(=O)O)cc1 2344116408 ROEOLKOYCONYPX-UHFFFAOYSA-N 268.269 -1.265 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N1C[C@@H](O)[C@H](O)C1 236309402 YSVXNAGHWDORAQ-XXILOJSOSA-N 282.296 -1.468 10 10 CACE O=C1Nc2cc(N3C[C@H](O)[C@H](O)[C@H]3CO)ccc2[C@@H]1O 2201006068 NNIMFNCGXMXFQK-NOOOWODRSA-N 280.280 -1.425 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@@H](O)[C@H](CO)C1 2289412205 OTUCYBASLBXCIM-LAEOZQHASA-N 284.268 -1.721 10 10 CACE CN1C[C@H](NC(=O)c2cc(O)c(O)c(O)c2)C(=O)N1 2132348651 PZQGDXWAVAPXOS-LURJTMIESA-N 267.241 -1.122 10 10 CACE C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(N)=O 40460198 VLLAMIVOFYGUQK-XPUUQOCRSA-N 267.285 -1.042 10 10 CACE NC(=O)[C@H](O)CNS(=O)(=O)Cc1ccc(N)cc1 228497715 WDRWDMDBNNBEQT-SECBINFHSA-N 273.314 -1.466 10 10 CACE O=C(O)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1cc(O)nc(O)c1 2200844264 VJSYLLBSHQFJBU-HFHMMWAZSA-N 284.224 -1.876 10 10 CACE O=C(c1cccc(O)c1O)N1C[C@H](O)[C@H](O)[C@@H]1CO 2136120519 HFOSLWWANFCCBZ-OVYXKVPISA-N 269.253 -1.364 10 10 CACE NC(=O)CN(CC(N)=O)c1cc2c(cc1N)OCC(=O)N2 61807646 NYFWOENNFOIUDL-UHFFFAOYSA-N 293.283 -1.623 10 10 CACE NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cc(O)c(O)c(O)c1 2188931007 ULAXVLLRSXPHOC-NKWVEPMBSA-N 282.252 -1.136 10 10 CACE O=C(N[C@H]1CS(=O)(=O)C[C@H]1O)c1cc(O)nc(O)c1 2121323613 OSORYGUBEXCQRY-NKWVEPMBSA-N 288.281 -1.620 10 10 CACE Nc1ccc(OC[C@H](O)CN2CC(=O)NC(=O)C2)cc1 97267502 PANXLXYFUNCHFR-SNVBAGLBSA-N 279.296 -1.033 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2177877906 WALKBVRJKNJRBL-VZJNWSLWSA-N 283.280 -1.070 10 10 CACE N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cccc(O)c1O 2121490937 SZVQRNXAMWVGMO-JGVFFNPUSA-N 286.309 -1.048 10 10 CACE Cc1nnc(C)n1NC=C1C(=O)NC(=S)NC1=O 40476900 VEYRJDYWKPDNKC-UHFFFAOYSA-N 266.286 -1.147 10 10 CACE NC(=O)[C@H]1C[C@H](N)CN(C(=O)c2cc(O)nc(O)c2)C1 2151041951 QHGZXAMSADCYNH-YUMQZZPRSA-N 280.284 -1.233 10 10 CACE N=c1nnc(OCC2(CN)CCS(=O)(=O)CC2)n[nH]1 2226142655 UKDAXZLRTKWJKV-UHFFFAOYSA-N 288.333 -1.788 10 10 CACE O=C1N[C@H]2CN(c3ccc(CO)cc3)C[C@H]2NC1=O 2110483862 KFSRYNCEYYQATM-PHIMTYICSA-N 261.281 -1.018 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O 34987189 ODLGMSQBFONGNG-UTSKPXGSSA-N 284.232 -1.925 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O)c1cccc(O)c1O 2108826550 WNCSGRIDJPVVHC-JGWOGQQGSA-N 269.253 -1.317 10 10 CACE N[C@@H]1C(=O)Nc2cc(N3C[C@H](O)[C@H](O)[C@H]3CO)ccc21 2201032736 IRKLZQPAFZTYGX-NOOOWODRSA-N 279.296 -1.459 10 10 CACE NC(=O)[C@H]1CNCCN1C(=O)c1ccc(O)c(O)c1 236211565 PJKCNEAVYPNTIU-MRVPVSSYSA-N 265.269 -1.003 10 10 CACE NC(=O)CN(CC(N)=O)CC(=O)c1ccc(O)c(O)c1 61808155 GDWRHAFLPICMGK-UHFFFAOYSA-N 281.268 -1.447 10 10 CACE NC(=O)CN(CC(N)=O)c1ccc2c(c1)NC(=O)[C@@H]2N 723168651 AJQQBOKUHVRICI-LLVKDONJSA-N 277.284 -1.585 10 10 CACE NCC(CO)(CO)NC(=O)c1cc(O)nc(O)c1 2254529546 IFIVTJDAENLERK-UHFFFAOYSA-N 257.246 -2.095 10 10 CACE CC(=O)C(=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@H](C)O 205031470 JTPRLNHAKSDJJX-MQOMDTIOSA-N 260.242 -1.835 10 10 CACE CN1C(=O)C(=CN[C@H](CO)C(=O)O)C(=O)N(C)C1=O 59168870 DBHGREIRIBYNSG-ZCFIWIBFSA-N 271.229 -2.044 10 10 CACE NS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(O)nc(O)c2)C1 707413184 FQBNNZPDJZPIRZ-SSDOTTSWSA-N 287.297 -1.004 10 10 CACE NC(=O)[C@@H]1C[C@H](N)CN(C(=O)c2cc(O)nc(O)c2)C1 2151041950 QHGZXAMSADCYNH-SFYZADRCSA-N 280.284 -1.233 10 10 CACE O=C(NCC(O)(CO)CO)c1ccc(O)c(O)c1 1913803708 XWMTYOHXFBAVHG-UHFFFAOYSA-N 257.242 -1.457 10 10 CACE NC[C@@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 1876417196 HWKIJXJNQJMIJD-SNVBAGLBSA-N 289.357 -1.113 10 10 CACE NC(=O)[C@H]1C(=O)NCCN1Cc1cc(N)ccc1O 2127709968 NSIQIPPKPNDGEG-JTQLQIEISA-N 264.285 -1.240 10 10 CACE Nc1cc2c(cc1N1C[C@H](O)[C@H](O)[C@H]1CO)OCCO2 2201031635 ARQSRXFMBBCTNP-GBIKHYSHSA-N 282.296 -1.057 10 10 CACE O=C1NC(=O)[C@H]2CN(C(=O)c3cc(O)nc(O)c3)C[C@H]12 388026191 DUHTTWWONYKCCN-BQBZGAKWSA-N 277.236 -1.163 10 10 CACE N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cccc(O)c1O 2121490936 SZVQRNXAMWVGMO-HTQZYQBOSA-N 286.309 -1.048 10 10 CACE O=C(O)[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1ccc(O)c(O)c1 2200842929 BJXMJGACDRESAM-LPEHRKFASA-N 283.236 -1.271 10 10 CACE [N-]=[N+]=NCC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O 145875197 AFNOHTDETQTADW-RMQBOJNYSA-N 262.222 -2.787 10 10 CACE in-vitro [N-]=[N+]=N[C@@]1(CO)O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O 669679119 FHPJZSIIXUQGQE-JAKMQLQISA-N 285.216 -1.802 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@H](O)[C@H]1CO 2136119369 BVSKKIUMWFIGFG-MATHAZKKSA-N 270.241 -1.969 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@H]1CO 2136123114 PTPLZKCBHXQFMD-PPKCKEKNSA-N 269.253 -1.364 10 10 CACE CC(=O)N[C@@H]1[C@H](O)O[C@H](CN=[N+]=[N-])[C@@H](NC(C)=O)[C@H]1O 616585836 FIJZKXUMKHGWIH-HOTMZDKISA-N 287.276 -1.616 10 10 CACE N=c1nnc(OC[C@@H]2CC[C@@H]3CNC[C@@H]3O2)n[nH]1 2260670126 USNFJUCMOASIBG-CSMHCCOUSA-N 252.278 -1.175 10 10 CACE NC(=O)CN(CC(N)=O)C[C@@H](O)COc1ccc(N)cc1 61804381 YBGOVUVDVQWJQN-SNVBAGLBSA-N 296.327 -1.719 10 10 CACE O=C(N[C@H]1CS(=O)(=O)C[C@H]1O)c1cccc(O)c1O 2121322496 ACEBRDXHJRZCDZ-IONNQARKSA-N 287.293 -1.015 10 10 CACE CN1C(=O)NC(=O)C(=CN[C@@H](CC(=O)O)C(=O)O)C1=O 2296559984 LMFBVBCAQDSNMM-YFKPBYRVSA-N 285.212 -1.904 10 10 CACE CN1NC(=O)[C@H](CC(=O)N2CCN(C=O)CC2)C1=O 169995637 SLSRBKNJCSWKKF-QMMMGPOBSA-N 268.273 -2.204 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@H](O)[C@H](CO)C2)cc1 2289490891 VNRNHTJXTDVLAH-VHRBIJSZSA-N 280.324 -1.016 10 10 CACE N=c1nnc(OCc2ncnc3c2OCCO3)n[nH]1 2342662603 DZGUADQRQMOKIS-UHFFFAOYSA-N 263.217 -1.181 10 10 CACE CNC1(C(N)=O)CN(C(=O)c2cc(O)nc(O)c2)C1 2109490146 ZVMSCJNRYAUDFO-UHFFFAOYSA-N 266.257 -1.608 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 2225613363 ONPZAQBGPVBLKO-SWPVVBRQSA-N 268.269 -1.479 10 10 CACE NC(=O)CN(Cc1ccc(N)cc1)C[C@H](O)CO 130600651 QSIFZTAAQDVTQU-NSHDSACASA-N 253.302 -1.091 10 10 CACE O=C(O)CN1CC(NC(=O)c2cc(O)nc(O)c2)C1 2113033361 NNNDPZNPBTVZRD-UHFFFAOYSA-N 267.241 -1.009 10 10 CACE NC(=O)C1(O)CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2132348439 LOCQYXKARFKWRC-UHFFFAOYSA-N 268.225 -1.524 10 10 CACE NC(=O)C1(NC(=O)COc2ccc(N)cc2)CNC1 1876515360 PVQQKNIHJNFNKN-UHFFFAOYSA-N 264.285 -1.409 10 10 CACE NC(=O)[C@@H]1C(=O)NCCN1C(=O)c1cccc(O)c1O 2184134007 ZKYJNUNWIBQMKI-MRVPVSSYSA-N 279.252 -1.476 10 10 CACE NC(CO)(CO)CNC(=O)c1ccc(O)c(O)c1 2258271013 FVRKMTAJJPMQMG-UHFFFAOYSA-N 256.258 -1.490 10 10 CACE O=C(N[C@@]1(CO)CCNC1)c1cc(O)nc(O)c1 2070029421 CATKYJLCCBMQAT-NSHDSACASA-N 253.258 -1.053 10 10 CACE Nc1ccc(OCC(=O)NC[C@@H]2NC[C@@H](O)[C@H]2O)cc1 2233976371 NXNSDHGLBJWBQN-LOWVWBTDSA-N 281.312 -1.543 10 10 CACE N=c1nnc(OC[C@H]2C[C@@H]3OCCN[C@@H]3C2)n[nH]1 2219022643 XAKJGEZJGJYPJL-PRJMDXOYSA-N 252.278 -1.175 10 10 CACE CN1C(=O)[C@@H](N)c2ccc(N3CC(O)(C(N)=O)C3)cc21 1915249275 VHVNNAORVXHUBC-JTQLQIEISA-N 276.296 -1.301 10 10 CACE COC[C@](O)(CO)CNC(=O)c1cc(O)nc(O)c1 2102390118 KQDSWECAITWCMP-LLVKDONJSA-N 272.257 -1.408 10 10 CACE N=c1nnc(OC[C@@H]2CNCC3(CCC3)O2)n[nH]1 2219021886 QDLGEQMXDFBTHL-ZETCQYMHSA-N 252.278 -1.031 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC[C@@H](O)C(=O)O 90265384 KLMQJEOSQNMNSK-OIBJUYFYSA-N 284.268 -1.471 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC[C@@](O)(CO)[C@@H](O)C1 2234104570 HKNHJCJXNBSOIG-QPUJVOFHSA-N 284.268 -1.577 10 10 CACE N[C@@H](C(=O)NC[C@H](O)CO)c1cccc(O)c1O 83414110 GKPLFKWEUXWSNS-IMTBSYHQSA-N 256.258 -1.433 10 10 CACE O=C(NC1CNCCNC1)c1cc(O)nc(O)c1 2259431914 ZDAGYZAXTPFTGZ-UHFFFAOYSA-N 252.274 -1.216 10 10 CACE O=C(NCC(CO)(CO)CO)c1cc(O)c(O)c(O)c1 2188873897 BAYSGCQAPUABJJ-UHFFFAOYSA-N 287.268 -1.504 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F 95740581 ISWXDJFQYOARQG-JVZYCSMKSA-N 287.207 -1.237 10 10 CACE NCCNC(=O)C(=O)NCCc1ccc(O)c(O)c1 2091747015 ILTMWLANZKCOJQ-UHFFFAOYSA-N 267.285 -1.169 10 10 CACE N[C@@H](C(=O)NC[C@@H](O)CO)c1ccc(O)c(O)c1 83414104 PAWXQGDASBSCOS-GMSGAONNSA-N 256.258 -1.433 10 10 CACE CN1C(=O)C(=CN[C@@H](CO)C(=O)O)C(=O)N(C)C1=O 59168869 DBHGREIRIBYNSG-LURJTMIESA-N 271.229 -2.044 10 10 CACE CO[C@H]1[C@H](COc2nnc(=N)[nH]n2)NC[C@H]1OC 2219015287 OYAUKOWAVFOUKS-XVMARJQXSA-N 256.266 -1.940 10 10 CACE NC(=O)[C@@H]1CNCCN1S(=O)(=O)Cc1ccc(N)cc1 2191782154 RHIRIQWDKPNRBZ-NSHDSACASA-N 298.368 -1.142 10 10 CACE CC(=O)NCC(=O)NCC(=O)NCc1c(O)cccc1O 1472063470 LBUIHOVCDSSGIJ-UHFFFAOYSA-N 295.295 -1.034 10 10 CACE O=C(NC[C@]1(O)CCNC1)c1cc(O)nc(O)c1 2026942718 HXFZIOKAOXOYKE-NSHDSACASA-N 253.258 -1.053 10 10 CACE NC(=O)NC(=O)Cn1ccc2c(c1=O)CNCC2 2221222318 LJXYFLBDVBCMLX-UHFFFAOYSA-N 250.258 -1.311 10 10 CACE Nc1ccc(OCC(=O)N[C@@H]2C[C@H](O)[C@H](O)[C@H]2O)cc1 2165122627 MMFSPTMUEKVPQL-URBCHYCLSA-N 282.296 -1.381 10 10 CACE O=C(N[C@@H]1CNC[C@@H]1O)c1cc(O)c(O)c(O)c1 2068565863 FZUHGPFDXDTVFV-MUWHJKNJSA-N 254.242 -1.134 10 10 CACE Nc1ccc(O)c(CN2C[C@H](O)[C@H](O)[C@H]2CO)c1 2081017380 JWAWOBWXNVZWNR-ADEWGFFLSA-N 254.286 -1.127 10 10 CACE O=[N+]([O-])c1cc(CO)ccc1N1C[C@H](O)[C@H](O)[C@@H]1CO 2201004557 JQPJVZOXVLKUMD-SDDRHHMPSA-N 284.268 -1.010 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O 504339213 FHPJZSIIXUQGQE-JAGXHNFQSA-N 285.216 -1.802 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@H]1O)c1cccc(O)c1O 2225613701 QUMJLJSBNWIMKM-NMLBEHRDSA-N 268.269 -1.479 10 10 CACE CN(C)CCNC=C1C(=O)NC(=S)N(C)C1=O 2296400277 LYVYQYUAYHGLNA-UHFFFAOYSA-N 256.331 -1.105 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](CCO)C(=O)O 40699841 MRPCJKLBXYVGFA-DTWKUNHWSA-N 298.295 -1.081 10 10 CACE NS(=O)(=O)NCCNC(=O)c1cc(O)nc(O)c1 2039816774 RTPMKCNNQVNDDM-UHFFFAOYSA-N 276.274 -1.984 10 10 CACE CN1C[C@H](O)[C@H](NC(=O)c2cc(O)nc(O)c2)C1 2029866878 LVSUOXHMAFHHKV-SFYZADRCSA-N 253.258 -1.103 10 10 CACE CS(=O)(=O)C1(C(=O)C(=O)C[C@H]2C[C@H](N)C2)CNC1 2326785707 ROLZVAKBODKJFH-ZKCHVHJHSA-N 274.342 -1.361 10 10 CACE Nc1nnn(CC(=O)NCc2cc(O)ccc2O)n1 1633598973 JLOGQOIKMZDXGV-UHFFFAOYSA-N 264.245 -1.017 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@H](O)[C@@H](CO)C1 2289412206 OTUCYBASLBXCIM-VHSKPIJISA-N 284.268 -1.721 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H]1COC[C@H]1O 323415152 NFVHEBNMJFQJAP-YGOYTEALSA-N 282.296 -1.157 10 10 CACE O=C(c1cc(O)nc(O)c1)N1C[C@H](O)[C@H](O)[C@@H]1CO 2136119370 BVSKKIUMWFIGFG-MHYGZLNHSA-N 270.241 -1.969 10 10 CACE NC(=O)[C@H]1C(=O)NCCN1C(=O)c1ccc(O)c(O)c1 2184140133 WUQJWUYJQNSFGQ-VIFPVBQESA-N 279.252 -1.476 10 10 CACE NS(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 163350466 VEWWIAPVFWWASM-LURJTMIESA-N 276.270 -1.113 10 10 CACE NC(=O)[C@H]1CNCCN1C(=O)Cc1ccc(O)c(O)c1 2144018541 IREYIFRLEAMKCQ-SECBINFHSA-N 279.296 -1.074 10 10 CACE NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(O)c(O)c(O)c1 2188931009 ULAXVLLRSXPHOC-RQJHMYQMSA-N 282.252 -1.136 10 10 CACE O=C(O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)c(O)c1 257579869 VWQASRWQZBVNEI-XNDJQWLSSA-N 286.236 -1.306 10 10 CACE endogenous,in-man O=C(c1cc(O)nc(O)c1)N1C[C@@H](O)[C@@H](CO)C1 317426639 LDTHNODXLSLWLJ-HTQZYQBOSA-N 254.242 -1.082 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCNC[C@H](O)C1 310706092 YQBMTSYBCKXUNF-QMMMGPOBSA-N 253.258 -1.101 10 10 CACE CC(=O)c1c(O)c(O)c2c(c1O)=C(O)C(=O)C(=O)C=2 196387223 QHODSMLXIKONMP-UHFFFAOYSA-N 264.189 -1.396 10 10 CACE C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@H](O)CO 705068070 OKJTVQGJXXZDPG-VFWDIBGWSA-N 284.312 -1.175 10 10 CACE Nc1ccc(NC(=O)CN2C[C@H](O)[C@H](O)[C@@H]2CO)cc1 2201035971 KIFFQRJJCOWJFY-GMXVVIOVSA-N 281.312 -1.394 10 10 CACE NC(=O)C[C@H](N)C(=O)NCc1cccc(O)c1O 83395057 HYOOADYVBXLOIM-ZETCQYMHSA-N 253.258 -1.083 10 10 CACE CC1(C)OC(=O)C(=CN[C@@H](CC(N)=O)C(=O)O)C(=O)O1 100804540 JSXKQUCXRQZGBE-LURJTMIESA-N 286.240 -1.375 10 10 CACE O=C1C[C@@H](NC(=O)c2cc(O)c(O)c(O)c2)C(=O)N1 2132407139 NHDIUMUXMTVKQD-RXMQYKEDSA-N 266.209 -1.052 10 10 CACE NC(=O)COCCn1ccc2c(c1=O)CNCC2 2224067436 RJTACUHJCUKNGR-UHFFFAOYSA-N 251.286 -1.004 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCOC[C@@H]1[C@H](O)CO 2146327697 ZQLGSRUIQRZOFJ-RKDXNWHRSA-N 284.268 -1.313 10 10 CACE C[C@H](O)[C@H](NC[C@H]1SC(=S)NC1=O)C(=O)O 248288033 HINLEGRBSLDDCX-LMVFSUKVSA-N 264.328 -1.074 10 10 CACE O=C(N[C@H]1CNC[C@@H]1O)c1cc(O)c(O)c(O)c1 2068565864 FZUHGPFDXDTVFV-RCOVLWMOSA-N 254.242 -1.134 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@H](CO)C(=O)O 40473190 NMGQDIFJWHVYIX-JGVFFNPUSA-N 284.268 -1.471 10 10 CACE O=C(O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1cccc(O)c1O 2200843285 HDFRJIXTSNFGGR-NRPADANISA-N 283.236 -1.271 10 10 CACE O=C(CN1C[C@H](O)[C@H](O)[C@H]1CO)c1ccc(O)c(O)c1 2201054260 MLCIWAUYRQVIJG-OXHMUOHRSA-N 283.280 -1.321 10 10 CACE NC(=O)[C@@H]1CNCCN1C(=O)c1cccc(O)c1O 126691463 KLUMSQLEKMDZML-QMMMGPOBSA-N 265.269 -1.003 10 10 CACE Nc1ccc(OCCC(=O)NC(CO)(CO)CO)cc1 236334168 HSCMUFJJKRDOMP-UHFFFAOYSA-N 284.312 -1.130 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@H](Oc3nc(=O)ccn32)[C@@H]1O 504361561 HXIRTOCBJXONPW-JVZYCSMKSA-N 267.201 -1.107 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O)c1cc(O)nc(O)c1 2177877203 NUATWBRECQLEQO-CCXSFMJYSA-N 284.268 -1.675 10 10 CACE CS(=O)(=O)[C@H]1C[C@H](COc2nnc(=N)[nH]n2)C1 2307538426 WPWNARZSNVWDIU-IZLXSQMJSA-N 259.291 -1.119 10 10 CACE CCc1c(O)c(O)c2c(c1O)=C(O)C(=O)C(=O)C=2O 100277425 DZGNJLNMQRKTLC-UHFFFAOYSA-N 266.205 -1.150 10 10 CACE CC(=O)C(=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@H](C)O 205031491 JTPRLNHAKSDJJX-NRZXQICZSA-N 260.242 -1.835 10 10 CACE C[C@H](O)[C@@H](NC[C@@H]1SC(=S)NC1=O)C(=O)O 248288035 HINLEGRBSLDDCX-VAYJURFESA-N 264.328 -1.074 10 10 CACE NC(=O)C1(CNS(=O)(=O)Cc2ccc(N)cc2)CNC1 2191631548 OLFAAGCUIPAMAL-UHFFFAOYSA-N 298.368 -1.237 10 10 CACE O=C(Cc1ccc(O)c(O)c1)NC[C@@H]1NC[C@H](O)[C@@H]1O 2233973280 IOFIRSVGAFYITG-LJUAHTATSA-N 282.296 -1.550 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@@H](O)[C@H](O)C1 2068578092 QKMXCCQSTSWREO-RKDXNWHRSA-N 255.226 -1.019 10 10 CACE NC(=O)[C@H]1C(=O)NCCN1C(=O)c1cccc(O)c1O 2184134008 ZKYJNUNWIBQMKI-QMMMGPOBSA-N 279.252 -1.476 10 10 CACE NC[C@@H](O)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 2176841526 LDHJJEOJNKVTSE-OIBJUYFYSA-N 284.268 -1.471 10 10 CACE COC[C@@H]1[C@H](O)[C@@H](O)CN1C(=O)c1cc(O)nc(O)c1 2233862303 HXBJZIOCDQNKNV-FYBVGQRMSA-N 284.268 -1.315 10 10 CACE N[C@H](C(=O)NC[C@H](O)CO)c1cccc(O)c1O 83414108 GKPLFKWEUXWSNS-RCOVLWMOSA-N 256.258 -1.433 10 10 CACE NC(CO)(CO)CNC(=O)c1cc(O)c(O)c(O)c1 2270654354 PDHCBRNJYQHXJH-UHFFFAOYSA-N 272.257 -1.785 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N[C@H]1C[C@@H](O)[C@H](O)[C@@H]1O 2354717535 VYIOGLPCPNFOBV-RZOYXHMNSA-N 283.280 -1.389 10 10 CACE NC(=O)C[C@@H](NC(=O)Cc1ccc(N)cc1)C(N)=O 108260392 PCVGIQSHWWJFMN-SECBINFHSA-N 264.285 -1.343 10 10 CACE NC(=O)C(NC(=O)c1cccc(O)c1O)C(N)=O 710042972 BPWGUTHYQITTLU-UHFFFAOYSA-N 253.214 -1.833 10 10 CACE Nc1ccc(NC(=O)CN2C[C@H](O)[C@@H](O)[C@@H]2CO)cc1 2201035972 KIFFQRJJCOWJFY-GVXVVHGQSA-N 281.312 -1.394 10 10 CACE O=C(c1cc(O)c(O)c(O)c1)N1C[C@H](O)[C@H](O)C1 2068578090 QKMXCCQSTSWREO-DTORHVGOSA-N 255.226 -1.019 10 10 CACE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1cc(O)nc(O)c1 2121323612 OSORYGUBEXCQRY-BQBZGAKWSA-N 288.281 -1.620 10 10 CACE O=C(NCC(CO)(CO)CO)c1ccc(O)c(O)c1 2123169093 CUBQIECVBBINAP-UHFFFAOYSA-N 271.269 -1.209 10 10 CACE NC(=O)[C@H]1CNCCN1C(=O)COc1ccc(N)cc1 2191720052 JTIHRWRNXOTEQA-LLVKDONJSA-N 278.312 -1.067 10 10 CACE O=C(NC[C@H](O)C(=O)O)c1cc(O)c(O)c(O)c1 2068566297 JLDKJIJUABGRRN-ZETCQYMHSA-N 257.198 -1.021 10 10 CACE NCC(CO)(CO)NC(=O)c1cccc(O)c1O 2254532534 RHBVDEFRVBGNEC-UHFFFAOYSA-N 256.258 -1.490 10 10 CACE NC(=O)C[C@@H](N)C(=O)NCc1cccc(O)c1O 83395056 HYOOADYVBXLOIM-SSDOTTSWSA-N 253.258 -1.083 10 10 CACE OCC(O)(CO)CNCc1ccc(O)c(O)c1O 1913787278 YMKZMRPRKBLGPZ-UHFFFAOYSA-N 259.258 -1.391 10 10 CACE COCCN1C(=O)C(=CNCC(N)=O)C(=O)NC1=S 2040480976 DWPPJIBCRHXKSQ-UHFFFAOYSA-N 286.313 -2.165 10 10 CACE CNS(=O)(=O)NCC(=O)NCc1cc(O)ccc1O 1593873135 JRHGVJCCKQLVMS-UHFFFAOYSA-N 289.313 -1.232 10 10 CACE NC(=O)C(NC(=O)COc1ccc(N)cc1)C(N)=O 695359352 PVCIJUFCYONXAF-UHFFFAOYSA-N 266.257 -1.897 10 10 CACE NCC1(O)CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2068623613 IEBLYGMICQNFHI-UHFFFAOYSA-N 254.242 -1.051 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC2(CNS(=O)(=O)C2)C1 2176117824 MUBMEKHOCNIOTJ-UHFFFAOYSA-N 299.308 -1.132 10 10 CACE O=C(NCC(=O)N1CCNCC1)c1cc(O)nc(O)c1 40507886 HBJYOMVCAMBIEW-UHFFFAOYSA-N 280.284 -1.346 10 10 CACE NC(=O)[C@H](O)CNC(=O)c1cc(O)c(O)c(O)c1 2068574949 AAJXYZOZDGVLKD-SSDOTTSWSA-N 256.214 -1.621 10 10 CACE OCC(O)(CO)CNCc1cc2c(cc1O)OCO2 1913786035 FZFSRRBPFNMJSE-UHFFFAOYSA-N 271.269 -1.074 10 10 CACE O=C(NC1(C(=O)O)CNC1)c1cc(O)c(O)c(O)c1 2132411802 YCDVIQJHJFYCTA-UHFFFAOYSA-N 268.225 -1.040 10 10 CACE Nc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 2539696 MIAKOEWBCMPCQR-PREPNJAASA-N 271.269 -1.553 10 10 CACE Nc1ccc(OCC(=O)N2C[C@H](O)[C@H](O)[C@@H]2CO)cc1 2201034385 OTMYSKKRMAENML-GMXVVIOVSA-N 282.296 -1.428 10 10 CACE NCC(CN)NS(=O)(=O)CCOc1ccc(N)cc1 1876415352 HIDMOTMRNIUEQF-UHFFFAOYSA-N 288.373 -1.147 10 10 CACE NC[C@@H](O)C(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 2176841522 LDHJJEOJNKVTSE-GMSGAONNSA-N 284.268 -1.471 10 10 CACE N[C@@H](CNC(=O)c1cc(O)c(O)c(O)c1)C(=O)O 2068621654 QETCLDHHWDWZTC-YFKPBYRVSA-N 256.214 -1.055 10 10 CACE O=[N+]([O-])c1cc(N2C[C@H](O)[C@H](O)[C@H]2CO)ccc1CO 2201002654 DOGCYMBKAHQMDE-GRYCIOLGSA-N 284.268 -1.010 10 10 CACE NC(=O)C1(O)CN(c2ccc3c(c2)NC(=O)[C@@H]3N)C1 1915248397 FUZIJZWZNMITOM-SECBINFHSA-N 262.269 -1.325 10 10 CACE N=c1nnc(OC[C@@H]2CO[C@@H]3CNC[C@H]3O2)n[nH]1 2253981218 JGSWWRYOQDCOKK-RRKCRQDMSA-N 254.250 -2.186 10 10 CACE COC(=O)C1(NC(=O)c2cc(O)nc(O)c2)CNC1 1913921862 POUSPUAJNFHAAP-UHFFFAOYSA-N 267.241 -1.262 10 10 CACE NC(=O)C1(O)CN(c2ccc3c(c2)NC(=O)[C@@H]3O)C1 1915238078 PFTMLUZOFDZDNK-SECBINFHSA-N 263.253 -1.292 10 10 CACE CN1C[C@@H](NC(=O)c2cc(O)c(O)c(O)c2)C(=O)N1 2132348652 PZQGDXWAVAPXOS-ZCFIWIBFSA-N 267.241 -1.122 10 10 CACE N[C@H]1CC(C(=O)N2CCn3ncc(C(=O)O)c32)=C[C@@H]1O 2188024613 YZKAKOFUYULIFE-IUCAKERBSA-N 278.268 -1.054 10 10 CACE NC(=O)CN(CC(=O)O)C(=O)c1cc(O)c(O)c(O)c1 2188867816 HGNYODXOXFOMHN-UHFFFAOYSA-N 284.224 -1.185 10 10 CACE NC(=O)[C@@H]1CNCCN1C(=O)Cc1ccc(O)c(O)c1 2144018542 IREYIFRLEAMKCQ-VIFPVBQESA-N 279.296 -1.074 10 10 CACE O=P(O)(O)c1ccc(P(=O)(O)O)c(O)c1O 39598787 QYXKUSUCLNSBKE-UHFFFAOYSA-N 270.070 -1.296 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC(CO)CO 87752711 GIPUBDGQXPOJGF-VIFPVBQESA-N 270.285 -1.563 10 10 CACE Nc1ccc(CC(=O)N2C[C@@H](O)[C@@H](O)[C@@H]2CO)cc1 2332913816 VHFLXZGZLIJKMZ-LOWVWBTDSA-N 266.297 -1.264 10 10 CACE [N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(N)nc1=O 4521165 FEOYKPQEERVCAV-IHBLQFBFSA-N 268.233 -1.245 10 10 CACE O=C(NCc1ccccc1O)[C@@H]1NC[C@@H](O)[C@@H]1O 2081155816 LLJJSBGCICOJQO-MXWKQRLJSA-N 252.270 -1.298 10 10 CACE NC(=O)C1(N)CN(S(=O)(=O)Cc2ccc(N)cc2)C1 1876533456 PVZRBAUKYWYTJF-UHFFFAOYSA-N 284.341 -1.403 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)nc(O)c1 2108824412 GBGNTMXOHJCRPQ-OFLNYADTSA-N 270.241 -1.922 10 10 CACE C[C@@](O)(CO)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 90289016 HNBKNWZCJOFMGS-ZANVPECISA-N 284.312 -1.173 10 10 CACE [N-]=[N+]=N[C@@]1(CO)O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O 642895273 HXIRTOCBJXONPW-LKHWLPBLSA-N 267.201 -1.107 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2177877904 WALKBVRJKNJRBL-GAJNKVMBSA-N 283.280 -1.070 10 10 CACE NC(=O)[C@H](O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 228725166 QPXJDJDVEQVIED-OIBJUYFYSA-N 283.284 -2.070 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)c1cc(O)cs1 1626928667 IHJRAQVSLCIOAT-UHFFFAOYSA-N 257.271 -1.134 10 10 CACE CN(C)S(=O)(=O)NCC(=O)N1CC(N=[N+]=[N-])C1 1912193148 MJARSOIXBZKDGO-UHFFFAOYSA-N 262.295 -1.097 10 10 CACE O=C(NCCC1(O)CNC1)c1cc(O)nc(O)c1 2027276473 RDWFTMDTNAMKEY-UHFFFAOYSA-N 253.258 -1.053 10 10 CACE CN(Nc1nnc(=N)[nH]n1)S(=O)(=O)C1CCC1 2301525963 ZRECUBGKSWUGDF-UHFFFAOYSA-N 259.295 -1.180 10 10 CACE CC(=O)N[C@H]1[C@H](OCCN=[N+]=[N-])O[C@H](CO)[C@H](O)[C@@H]1O 36375733 DHQJPCIPZHPDSL-HOTMZDKISA-N 290.276 -1.743 10 10 CACE N[C@@H](C(=O)NC[C@H](O)CO)c1ccc(O)c(O)c1 83414099 PAWXQGDASBSCOS-OIBJUYFYSA-N 256.258 -1.433 10 10 CACE O=C(NC[C@H]1CNC[C@@H]1O)c1cc(O)nc(O)c1 702853421 UUDSINKAXVNOLT-SFYZADRCSA-N 253.258 -1.197 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCc1nnn[nH]1 44932762 MSDAXXQMVYBBMP-ZETCQYMHSA-N 278.272 -1.203 10 10 CACE CC(=O)N[C@@H]1[C@H](CN=[N+]=[N-])O[C@@H](O)[C@@H](NC(C)=O)[C@@H]1O 616585854 FIJZKXUMKHGWIH-SQXHDICFSA-N 287.276 -1.616 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2225613364 ONPZAQBGPVBLKO-WHGOUJPWSA-N 268.269 -1.479 10 10 CACE N[C@@H](C(=O)C(=O)C[C@H]1C[C@H](N)C1)C1CS(=O)(=O)C1 2076832082 QCFCJONJYXQCIZ-GTNGPMTGSA-N 274.342 -1.376 10 10 CACE N[C@@H]1C(=O)Nc2cc(N3C[C@H](O)[C@@H](O)[C@H]3CO)ccc21 2201032737 IRKLZQPAFZTYGX-RHYQMDGZSA-N 279.296 -1.459 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NC[C@@H](O)CO 90283491 PFAKXPHMCIYLKY-BDAKNGLRSA-N 270.285 -1.563 10 10 CACE CCN1CCN(C(=O)C[C@H]2C(=O)NN(C)C2=O)CC1 169995634 NBDKAIPQVMMFOG-VIFPVBQESA-N 268.317 -1.340 10 10 CACE Cn1c(=O)ccn(CC(=O)NCCN=[N+]=[N-])c1=O 706287625 ZSAQCLRMWWSHHX-UHFFFAOYSA-N 252.234 -1.027 10 10 CACE Nc1ccc(OCC(=O)NCC(=O)NCC(=O)O)cc1 1860080534 IYEAEQYROMWMKS-UHFFFAOYSA-N 281.268 -1.035 10 10 CACE CN(C)CCCNC(=O)C[C@H]1C(=O)NN(C)C1=O 169995625 UMCBOGPALFAALZ-QMMMGPOBSA-N 256.306 -1.436 10 10 CACE O=C(N[C@H]1C(=O)NC[C@@H]1C(=O)O)c1cc(O)nc(O)c1 2144410332 IKPZVWQKUDDKGQ-YLWLKBPMSA-N 281.224 -1.578 10 10 CACE CN1NC(=O)[C@H](CC(=O)NC[C@H]2CCCO2)C1=O 169995612 XDXSEPIXUOAMFY-SFYZADRCSA-N 255.274 -1.209 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O 202025790 AFNOHTDETQTADW-NDBSEGGWSA-N 262.222 -2.787 10 10 CACE in-vitro COC[C@](O)(CO)CNC(=O)c1cc(O)c(O)c(O)c1 2188875405 QHVKPAVMIUEUNU-GFCCVEGCSA-N 287.268 -1.097 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CC[C@](O)(CO)[C@@H](O)C1 2234104571 HKNHJCJXNBSOIG-UFBFGSQYSA-N 284.268 -1.577 10 10 CACE CC(=O)N[C@@H]1[C@H](O)O[C@H](CN=[N+]=[N-])[C@H](NC(C)=O)[C@H]1O 1083816682 FIJZKXUMKHGWIH-SOYHJAILSA-N 287.276 -1.616 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@@H]1CO 2136123111 PTPLZKCBHXQFMD-BKDNQFJXSA-N 269.253 -1.364 10 10 CACE NC(=O)CONS(=O)(=O)CCOc1ccc(N)cc1 1876528392 AKICQFGAXACXAG-UHFFFAOYSA-N 289.313 -1.016 10 10 CACE CC(CO)(CO)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 125913736 DDZFUBROQQSSQW-VIFPVBQESA-N 284.312 -1.173 10 10 CACE NC(=O)CN(CC(N)=O)C(=O)COc1ccc(N)cc1 61805761 SYGNQIXQQNVBMZ-UHFFFAOYSA-N 280.284 -1.553 10 10 CACE O=C(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 6091830 VWQASRWQZBVNEI-KLBPJQLPSA-N 286.236 -1.306 10 10 CACE biogenic,in-vitro N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)c(O)c1 2121490597 RTATXSDMSWJGRF-HTQZYQBOSA-N 286.309 -1.048 10 10 CACE CC(=O)C(=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H](C)O 44563553 JTPRLNHAKSDJJX-DIMCTHFVSA-N 260.242 -1.835 10 10 CACE O=C(N[C@H]1CS(=O)(=O)C[C@@H]1O)c1cccc(O)c1O 2121322495 ACEBRDXHJRZCDZ-CBAPKCEASA-N 287.293 -1.015 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@@H]1O)c1ccc(O)c(O)c1 2225613362 ONPZAQBGPVBLKO-BKDNQFJXSA-N 268.269 -1.479 10 10 CACE NC(=O)CN(CCOc1ccc(N)cc1)CC(N)=O 61804373 WEEAIZJZVBFXJE-UHFFFAOYSA-N 266.301 -1.080 10 10 CACE O=C(NC(CO)(CO)CO)c1cccc(O)c1O 236492387 QPCOYSNHXDOOHW-UHFFFAOYSA-N 257.242 -1.457 10 10 CACE NC(=O)C[C@H](N)C(=O)NCc1ccc(O)cc1O 83395050 GYRWLEYKQICFIG-QMMMGPOBSA-N 253.258 -1.083 10 10 CACE NC(=O)C(NC(=O)CCOc1ccc(N)cc1)C(N)=O 695268726 ZOWAZRMVOQMFBU-UHFFFAOYSA-N 280.284 -1.507 10 10 CACE O=C(c1cc(O)nc(O)c1)N1CCOC[C@@H]1[C@@H](O)CO 2146327694 ZQLGSRUIQRZOFJ-BDAKNGLRSA-N 284.268 -1.313 10 10 CACE Nc1ccc(OC[C@@H](O)CN2CC(=O)NC(=O)C2)cc1 97267503 PANXLXYFUNCHFR-JTQLQIEISA-N 279.296 -1.033 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O 725326149 AFNOHTDETQTADW-DQPRTBOESA-N 262.222 -2.787 10 10 CACE NC(=O)C1(N)CN(C(=O)Cc2ccc(O)c(O)c2)C1 2109481762 PLHOKCCPNWJXGP-UHFFFAOYSA-N 265.269 -1.335 10 10 CACE CNC1(C(N)=O)CN(C(=O)c2cc(O)c(O)c(O)c2)C1 2188913912 WRIKQYKYNGXJJM-UHFFFAOYSA-N 281.268 -1.297 10 10 CACE N=c1nnc(OCC[C@@H]2CNCCS2(=O)=O)n[nH]1 2219023299 YLZUHCHCWOTBJF-ZCFIWIBFSA-N 274.306 -2.165 10 10 CACE N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1cccc(O)c1O 2121490939 SZVQRNXAMWVGMO-YUMQZZPRSA-N 286.309 -1.048 10 10 CACE C[C@@H](C(=O)Nc1ccc(N)cc1)N(CC(N)=O)CC(N)=O 61804291 QEEBRKKCQBOGST-QMMMGPOBSA-N 293.327 -1.132 10 10 CACE CC(=O)C(=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](C)O 205031510 JTPRLNHAKSDJJX-LIEZGIJOSA-N 260.242 -1.835 10 10 CACE [N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O 38213315 HKFJGAHHVULNMG-XVFCMESISA-N 268.233 -1.245 10 10 CACE C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)C(N)=O 40460199 VLLAMIVOFYGUQK-SVRRBLITSA-N 267.285 -1.042 10 10 CACE [N-]=[N+]=NCCN[C@@H](C(N)=O)c1cn(CCO)nn1 90637913 XEAINXROCOQQKQ-SSDOTTSWSA-N 254.254 -1.303 10 10 CACE O=C(N[C@@H]1CCNC[C@H]1O)c1cc(O)nc(O)c1 710373809 HNCSEYFURGOPCT-HTQZYQBOSA-N 253.258 -1.055 10 10 CACE [N-]=[N+]=NCCNS(=O)(=O)N1CCS(=O)(=O)CC1 1999955467 HXAZBTWZOMKPBU-UHFFFAOYSA-N 283.335 -1.139 10 10 CACE O=C(N[C@@H]1CNCC[C@@H]1O)c1cc(O)nc(O)c1 2063328812 LCRSMLLAHMUTEG-SFYZADRCSA-N 253.258 -1.055 10 10 CACE Nc1nnn(CC(=O)NCc2ccc(O)c(O)c2)n1 1635959764 OFSUFMAFIDAAKO-UHFFFAOYSA-N 264.245 -1.017 10 10 CACE O=C(NC1(C(=O)O)CNC1)c1cc(O)nc(O)c1 2034881688 RPADMWVOZJIPEN-UHFFFAOYSA-N 253.214 -1.351 10 10 CACE N[C@H](C(=O)C(=O)C[C@H]1C[C@H](N)C1)C1CS(=O)(=O)C1 2076832083 QCFCJONJYXQCIZ-HKPALBBZSA-N 274.342 -1.376 10 10 CACE N=c1nnc(OC[C@@]23CCCO[C@@H]2CNC3)n[nH]1 2222983646 PELMXMFPGIAXCC-XCBNKYQSSA-N 252.278 -1.173 10 10 CACE NC(=O)[C@@H](O)CNC(=O)COc1ccc(N)cc1 228477118 AKMAQHLDQQCGAF-VIFPVBQESA-N 253.258 -1.390 10 10 CACE NS(=O)(=O)NCCNC(=O)c1cc(O)c(O)c(O)c1 2132401152 RVKSWOAEEMECJD-UHFFFAOYSA-N 291.285 -1.674 10 10 CACE O=C(Cc1ccc(O)c(O)c1)N1C[C@H](O)[C@H](O)[C@H]1CO 2200873375 BVAQWQWBTFFIFR-YDEJPDAXSA-N 283.280 -1.435 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H]1CONC1=O 93434845 BZSSPURFSGTTHC-JGVFFNPUSA-N 281.268 -1.486 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O 216623090 AFNOHTDETQTADW-JTCXFCSWSA-N 262.222 -2.787 10 10 CACE Oc1ccc(CN[C@H]2C[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1O 2329651179 RYXBIGUUMFJHRR-HIBAHJJLSA-N 271.269 -1.252 10 10 CACE CN1C(=O)NC(=O)C(=CN[C@H](CC(=O)O)C(=O)O)C1=O 2296559983 LMFBVBCAQDSNMM-RXMQYKEDSA-N 285.212 -1.904 10 10 CACE O=C(N[C@H]1CS(=O)(=O)C[C@H]1O)c1ccc(O)c(O)c1 2121323436 NAAZLYITXXWNRD-OIBJUYFYSA-N 287.293 -1.015 10 10 CACE O=C(N[C@@H]1C(=O)NC[C@@H]1C(=O)O)c1cc(O)nc(O)c1 2144410322 IKPZVWQKUDDKGQ-XNCJUZBTSA-N 281.224 -1.578 10 10 CACE O=C(NCC(O)(CO)CO)c1cccc(O)c1O 1913802977 HPSXAVJGRHWQGW-UHFFFAOYSA-N 257.242 -1.457 10 10 CACE NC(=O)C1(NC(=O)c2cc(O)c(O)c(O)c2)CNC1 2132411440 VJAHZTUAVZMCRI-UHFFFAOYSA-N 267.241 -1.640 10 10 CACE O=C1Nc2cc(N3C[C@H](O)[C@H](O)[C@@H]3CO)ccc2[C@@H]1O 2201005966 NNIMFNCGXMXFQK-FIQHERPVSA-N 280.280 -1.425 10 10 CACE O=C(NC[C@@H]1NC[C@@H](O)[C@@H]1O)c1cccc(O)c1O 2225613700 QUMJLJSBNWIMKM-JVUFJMBOSA-N 268.269 -1.479 10 10 CACE O=C(NC[C@@H]1NC[C@H](O)[C@@H]1O)c1cc(O)nc(O)c1 2225613098 MOFVEOYDUPIHMK-MHYGZLNHSA-N 269.257 -2.084 10 10 CACE Nc1cc2c(cc1N1C[C@H](O)[C@H](O)[C@@H]1CO)OCCO2 2201031638 ARQSRXFMBBCTNP-OUJBWJOFSA-N 282.296 -1.057 10 10 CACE NC(=O)C1(O)CN(CC(=O)c2ccc(O)c(O)c2)C1 1915316775 HBEDJNYVSUFPKI-UHFFFAOYSA-N 266.253 -1.188 10 10 CACE C[C@@H](CNC(=O)c1cc(O)nc(O)c1)S(N)(=O)=O 398374153 KOOXQRVTGZSNIQ-YFKPBYRVSA-N 275.286 -1.100 10 10 CACE NS(=O)(=O)NCCNCc1ccc(O)cc1O 1995948483 BFZDIRAAESAATH-UHFFFAOYSA-N 261.303 -1.020 10 10 CACE N[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1ccc(O)c(O)c1 2121490600 RTATXSDMSWJGRF-YUMQZZPRSA-N 286.309 -1.048 10 10 CACE O=C(N[C@@H]1C[C@H](CO)[C@H](O)[C@@H]1O)c1cccc(O)c1O 2177877694 SUWFRDODSGNGAY-RMVBMTSISA-N 283.280 -1.070 10 10 CACE NCC(CO)(CO)NC(=O)c1ccc(O)c(O)c1 2254532782 RRQUKWLBEXXIAX-UHFFFAOYSA-N 256.258 -1.490 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O 145874846 AFNOHTDETQTADW-AKPVRGDYSA-N 262.222 -2.787 10 10 CACE O=C(N[C@H]1CCNC[C@@H]1O)c1cc(O)nc(O)c1 710373817 HNCSEYFURGOPCT-YUMQZZPRSA-N 253.258 -1.055 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O 38424636 ODLGMSQBFONGNG-BMLSCUAFSA-N 284.232 -1.925 10 10 CACE CC(=O)N1CCN(C(=O)C[C@H]2C(=O)NN(C)C2=O)CC1 169995641 XCKWRKJMRCFFOV-VIFPVBQESA-N 282.300 -1.813 10 10 CACE O=C1N[C@@H]2CN(c3ccc(CO)cc3)C[C@H]2NC1=O 2110483861 KFSRYNCEYYQATM-GHMZBOCLSA-N 261.281 -1.018 10 10 CACE C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1)[C@@H](O)CO 705068063 OKJTVQGJXXZDPG-DXBFQKDVSA-N 284.312 -1.175 10 10 CACE O=C(NC[C@H]1NC[C@@H](O)[C@H]1O)c1cc(O)nc(O)c1 2333599750 MOFVEOYDUPIHMK-XSSZXYGBSA-N 269.257 -2.084 10 10 CACE O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cc(O)nc(O)c1 2121323614 OSORYGUBEXCQRY-RNFRBKRXSA-N 288.281 -1.620 10 10 CACE Cn1cc(S(=O)(=O)NCCN=[N+]=[N-])c(=O)n(C)c1=O 42012735 FLUXJHIDOZLXAS-UHFFFAOYSA-N 288.289 -1.327 10 10 CACE Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O 85475067 JEIPQKWFUIEONT-JAGXHNFQSA-N 283.244 -1.225 10 10 CACE [N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@H]1O 213571968 HXIRTOCBJXONPW-YYWONIAYSA-N 267.201 -1.107 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 2108825660 OVTLGHVFTPQMJG-LFRFXUESSA-N 269.253 -1.317 10 10 CACE NC[C@H](O)CNS(=O)(=O)CCOc1ccc(N)cc1 1876413414 HWKIJXJNQJMIJD-JTQLQIEISA-N 289.357 -1.113 10 10 CACE Nc1ccc(OCC(=O)N[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)cc1 2165122626 MMFSPTMUEKVPQL-RSLMWUCJSA-N 282.296 -1.381 10 10 CACE NCc1ccc(N2C[C@@H]3NC(=O)C(=O)N[C@@H]3C2)cc1 2110483591 GQQXDNVBBZUORM-PHIMTYICSA-N 260.297 -1.052 10 10 CACE N[C@@H](Cc1ccc(O)c(O)c1)C(=O)N[C@@H]1CNC(=O)C1 229087185 IXPVCWUNRCVIQD-IUCAKERBSA-N 279.296 -1.028 10 10 CACE NC(=O)CN(CC(N)=O)c1ccc(CO)c([N+](=O)[O-])c1 2188575238 YEKHGDFCPYLYTG-UHFFFAOYSA-N 282.256 -1.136 10 10 CACE Nc1ccc(CC(=O)NCC(N)(CO)CO)cc1 2258278479 XARIUGFSEKAORX-UHFFFAOYSA-N 253.302 -1.390 10 10 CACE C[C@H](O)[C@H](O)CNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1 717280349 PHENAGMMGYJXNT-QOSJWCAFSA-N 284.312 -1.175 10 10 CACE Nc1ccc(CC(=O)N2C[C@H](O)[C@H](O)[C@H]2C(=O)O)cc1 2200863904 POAMBBPMKHSVRM-DLOVCJGASA-N 280.280 -1.172 10 10 CACE NC(=O)C1(N)CN(C(=O)c2ccc(O)c(O)c2)C1 2047093591 KRKWFMCFUMAYRD-UHFFFAOYSA-N 251.242 -1.264 10 10 CACE NCC(CN)NS(=O)(=O)Cc1ccc(N)cc1 2016969791 QRWIMYBTDBBRRQ-UHFFFAOYSA-N 258.347 -1.026 10 10 CACE CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCCN=[N+]=[N-] 242463702 DHQJPCIPZHPDSL-SQQIUAQRSA-N 290.276 -1.743 10 10 CACE O=C(NC[C@@H]1CNC[C@H]1O)c1cc(O)nc(O)c1 702853419 UUDSINKAXVNOLT-JGVFFNPUSA-N 253.258 -1.197 10 10 CACE O=C(NC(CO)(CO)C(=O)O)c1ccc(O)c(O)c1 2344111102 RKQHICZDOXPZSO-UHFFFAOYSA-N 271.225 -1.364 10 10 CACE Nc1ccc(O)c(CN2C[C@H](O)[C@@H](O)[C@@H]2CO)c1 2081017381 JWAWOBWXNVZWNR-DLOVCJGASA-N 254.286 -1.127 10 10 CACE NC(=O)C1(O)CN(C(=O)Cc2ccc(O)c(O)c2)C1 1586462664 JOQXGJWSUKVLTM-UHFFFAOYSA-N 266.253 -1.301 10 10 CACE O=C(O)CN(CC(=O)O)C[C@H]1SC(=S)NC1=O 247397721 MPWCVWMBFCTFMP-SCSAIBSYSA-N 278.311 -1.026 10 10 CACE Nc1ccc(O)c(CN2C[C@H](O)[C@@H](O)[C@H]2CO)c1 2081017382 JWAWOBWXNVZWNR-USWWRNFRSA-N 254.286 -1.127 10 10 CACE O=C(c1ccc(O)c(O)c1)N1C[C@H](O)[C@@H](O)[C@H](CO)C1 2289407781 GEZKMJDVJMLVKA-UWJYBYFXSA-N 283.280 -1.116 10 10 CACE CN(C(=O)CN1CC(O)(C(N)=O)C1)c1ccc(N)cc1 1915225281 XMLWORYZMDUNJH-UHFFFAOYSA-N 278.312 -1.236 10 10 CACE O=C1NCCN[C@@H]1C(=O)NCCc1ccc(O)c(O)c1 2169198207 FVOYSEFSTUOYEA-LLVKDONJSA-N 279.296 -1.156 10 10 CACE O=C(N[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1O)c1cccc(O)c1O 2108826551 WNCSGRIDJPVVHC-NGELQDPLSA-N 269.253 -1.317 10 10 CACE O=[N+]([O-])c1cc(N2C[C@H](O)[C@@H](O)[C@H]2CO)ccc1CO 2201002657 DOGCYMBKAHQMDE-WOPDTQHZSA-N 284.268 -1.010 10 10 CACE Cc1cccc(CNC(=O)C(N)(CO)CO)c1O 2320921103 BEWVIZOHMAHTSN-UHFFFAOYSA-N 254.286 -1.001 10 10 CACE [N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O 725326156 AFNOHTDETQTADW-TZZNRFIBSA-N 262.222 -2.787 10 10 CACE O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccc(O)c(O)c1 2121323437 NAAZLYITXXWNRD-XCBNKYQSSA-N 287.293 -1.015 10 10 CACE C[C@H](O)[C@@H](NC[C@H]1SC(=S)NC1=O)C(=O)O 248288037 HINLEGRBSLDDCX-VPENINKCSA-N 264.328 -1.074 10 10 CACE O=[N+]([O-])c1cc(N2C[C@H](O)[C@H](O)[C@@H]2CO)ccc1CO 2201002655 DOGCYMBKAHQMDE-SDDRHHMPSA-N 284.268 -1.010 10 10 CACE NC(=O)[C@H]1C(=O)NCCN1CCOc1ccc(N)cc1 2184137654 QQFLYUVQYJKIDR-NSHDSACASA-N 278.312 -1.067 10 10 CACE Nc1ccc(O)c(CN2C[C@H]3NC(=O)C(=O)N[C@@H]3C2)c1 2166794214 POSCNZCHCAGKDX-NXEZZACHSA-N 276.296 -1.227 10 10 CACE