smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN(C)CC1(O)CCN(C(=O)CN2CCCCC2=O)CC1 23582000 ZBIZIPKMYYTITB-UHFFFAOYSA-N 297.399 -0.086 0 50 CBAA CCCN1C[C@@H](NC(=O)c2n[nH]c(N)n2)CC1=O 71439876 JTHQDJGRIPBMGD-LURJTMIESA-N 252.278 -0.872 0 50 CBAA O=S(=O)(c1cccnc1)N1CCC[C@](O)(CO)CC1 72146744 RCCKOJILECCYST-GFCCVEGCSA-N 286.353 -0.020 0 50 CBAA O=c1[nH]c(=O)c2cc(I)cn2[nH]1 72194225 GYGXRFJMFYTFIB-UHFFFAOYSA-N 277.021 -0.080 0 50 CBAA CNc1ncccc1C(=O)NCCS(=O)(=O)N(C)C 97813825 AWWRKNLAGFYQTB-UHFFFAOYSA-N 286.357 -0.256 0 50 CBAA O=C1CN(C(=O)c2ccn(CC(F)F)n2)CCN1 193683098 DBQZKHZIGLIAPZ-UHFFFAOYSA-N 258.228 -0.280 0 50 CBAA C[C@@](O)(CNC(=O)c1cnn2ccccc12)C(=O)O 225272845 OLEGJJCWPKCFSQ-GFCCVEGCSA-N 263.253 -0.100 0 50 CBAA C[C@H]1C(=O)NCCN1S(=O)(=O)c1c(Cl)cnn1C 225480026 YQBLJFWJDKZTEP-LURJTMIESA-N 292.748 -0.418 0 50 CBAA C[C@]1(N)CCCC[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 263274237 SPPXPYQOUVYCSL-CPCISQLKSA-N 253.306 -0.378 0 50 CBAA NC(=O)[C@]1(O)CCN(c2ncnc(N)c2Cl)C1 310088640 PLTJZHYHIPVUFC-VIFPVBQESA-N 257.681 -0.861 0 50 CBAA NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccccn1 330757812 FGAOUWSLNNQXKB-VIFPVBQESA-N 269.326 -0.025 0 50 CBAA CN1CC[C@@H](NC(=O)NC(C)(C)CN2CCOCC2)C1=O 334047197 QLVIQYPSMABOCJ-LLVKDONJSA-N 298.387 -0.373 0 50 CBAA C[C@H]1[C@H](C)N(C(=O)CCS(C)(=O)=O)CCN1C 408085711 CCVCJMKMNWDRLI-UWVGGRQHSA-N 262.375 -0.028 0 50 CBAA O=C(c1ccc2c(c1)B(O)OC2)N1C[C@@H]2[C@H]3C=C[C@@H](O3)[C@H]2C1 584998545 RINCUKRXYQSOTD-DDHJSBNISA-N 297.119 -0.070 0 50 CBAA Cc1cnn(CCC(=O)N[C@@H]2CCO[C@@H]2C(=O)O)c1 659170532 XPXRXCSQLZAJPC-KOLCDFICSA-N 267.285 -0.060 0 50 CBAA CN(C)[C@H]1CCN(CCc2nccn2C)C[C@@H]1O 1506419839 YJJRFWJLMLSQPK-RYUDHWBXSA-N 252.362 -0.041 0 50 CBAA Cc1nnc(CCNC(=O)[C@H]2CC[C@@H](N)[C@H](O)C2)s1 1857712652 KSXQZDPFUQRIQZ-IVZWLZJFSA-N 284.385 -0.006 0 50 CBAA CNC(=O)c1cccc(CNC(=O)[C@H]2C[C@@H](N)[C@H](O)C2)c1 1857739742 QNWZDZIKMWYZHW-YNEHKIRRSA-N 291.351 -0.239 0 50 CBAA CC(C)(C)OC(=O)NC[C@H](CN)S(C)(=O)=O 2325901610 NJUIBFZYIXQQDW-ZETCQYMHSA-N 252.336 -0.117 0 50 CBAA CN(C)C(=O)N[C@@H]1[C@@H](NC(=O)N(C)C)N(C)C(=O)N1C 4186735 VKLMZDUZFLVWRN-YUMQZZPRSA-N 286.336 -0.822 0 50 CBAA CCNC(=O)CN1CCN(C(=O)c2cn[nH]c2)CC1 37841202 VABYQBRNLQHSEH-UHFFFAOYSA-N 265.317 -0.696 0 50 CBAA O[C@@H](CN1CCOCC1)CN1CCOCC12CCC2 135508091 JEZYWKJMVGFQSK-ZDUSSCGKSA-N 270.373 -0.066 0 50 CBAA Cn1cc(S(=O)(=O)NCCc2ccnn2C)cn1 186410398 XMJOKDMJAWMECE-UHFFFAOYSA-N 269.330 -0.325 0 50 CBAA Cc1ncn(CCNC(=O)[C@@H](C)NS(C)(=O)=O)c1C 222413352 RRLKJICTYIBTBB-SECBINFHSA-N 288.373 -0.446 0 50 CBAA C[C@H]1OCC[C@@]1(O)CNS(=O)(=O)c1cccnc1 228081620 SQNRZIBBQQYEGR-MWLCHTKSSA-N 272.326 -0.100 0 50 CBAA COC[C@H](CO)NC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 234744879 FJVJGYFMIILCQH-SBMIAAHKSA-N 288.369 -0.436 0 50 CBAA O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 245204333 XIRXKFDSWCTJQG-AJBSGBCOSA-N 299.348 -0.187 0 50 CBAA O=C(c1ccccn1)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 253495392 BOHWCBWCDBKYKO-WDEREUQCSA-N 281.337 -0.707 0 50 CBAA CN(C)[C@H]1CCN(CC(=O)NCCc2cnccn2)C1 299779900 LIKJIFMXEKAQSK-ZDUSSCGKSA-N 277.372 -0.229 0 50 CBAA CNS(=O)(=O)c1ccc(C(=O)N2CCCCN2)cn1 408522336 HTPNLQZJQDMKJI-UHFFFAOYSA-N 284.341 -0.270 0 50 CBAA CN1CCN(CC(=O)NC[C@@H](CO)Cc2ccco2)C1=O 426661232 KTDWHHYDPIHGHY-NSHDSACASA-N 295.339 -0.086 0 50 CBAA CCn1c(C)cc(C)c(C(=O)N[C@H]2COC[C@@H]2O)c1=O 584887204 YCPXVNNAIULYHU-QWRGUYRKSA-N 280.324 -0.025 0 50 CBAA O=C1CN(C(=O)CN2C[C@@H]3CC[C@H]2C3)CCCN1 584890363 UCWANWMYGMKWAI-MNOVXSKESA-N 251.330 -0.181 0 50 CBAA CC(C)N1C[C@@H](NC(=O)CN2CCCN(C)CC2)CC1=O 823778408 XOHULBBZJYOPJQ-ZDUSSCGKSA-N 296.415 -0.251 0 50 CBAA O=C(NCCCN1CCC[C@@H](O)C1)C(=O)N1CCCC1 828627333 AFCQXSAVFUMKRI-GFCCVEGCSA-N 283.372 -0.428 0 50 CBAA O=C1NCCC[C@]12CN(CCn1ccnc1)CC[C@@H]2O 1857689653 IXSDPEURYWQCMB-GXTWGEPZSA-N 278.356 -0.154 0 50 CBAA C[C@H](C(=O)O)C(=O)N1CC[C@H](c2nc(=O)o[nH]2)C1 1875354782 OWFXPYPESKAACK-WDSKDSINSA-N 255.230 -0.601 0 50 CBAA COCC1(NC(=O)C2CCNCC2)CCNCC1 2325769121 IONNLGMTLZMTAT-UHFFFAOYSA-N 255.362 -0.129 0 50 CBAA CCn1nnc(C(=O)NC[C@@H]2C[C@H]3C[C@@H]2[C@H](O)[C@@H]3O)c1C 2325789857 SJLRAWBQRZTPSM-STXZSOOUSA-N 294.355 -0.286 0 50 CBAA O=C(N[C@@H]1CCn2nnnc2C1)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2 2325827407 FNFFTWZKVUFXSN-NKSLBHTASA-N 274.328 -0.059 0 50 CBAA C[C@H](O)[C@@H](NC(=O)[C@@H]1OC(=O)c2ccccc21)C(=O)O 2325829726 QRKPYCGOFJJRLT-WQGWLQIFSA-N 279.248 -0.152 0 50 CBAA C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O 4787311 NLKUJNGEGZDXGO-OIBJUYFYSA-N 252.270 -0.149 0 50 CBAA endogenous,in-man COCCN1CCC[C@@]2(CCN(S(C)(=O)=O)C2)C1=O 91304965 OTOJGVOCSNWRRG-LBPRGKRZSA-N 290.385 -0.093 0 50 CBAA COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]12 96930569 UZXHCDQZRFNILM-DTWKUNHWSA-N 291.238 -0.184 0 50 CBAA CSc1ncc(C(=O)NCCN2CCNC2=O)cn1 222625614 ZKUPUKKMIWCRBV-UHFFFAOYSA-N 281.341 -0.047 0 50 CBAA CC(=O)N1CCC(C(=O)N[C@@H]2CCOC[C@H]2O)CC1 222892581 DSPCJMUEXNSFJI-VXGBXAGGSA-N 270.329 -0.489 0 50 CBAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCN(CCO)CC1 238855411 ROYMUXAWZLOZIB-WUHRBBMRSA-N 294.351 -0.354 0 50 CBAA CC(=O)N[C@H]1CCCN(CCn2c(O)nc(C)cc2=O)C1 253536810 OZSVTCKGEVBPGM-LBPRGKRZSA-N 294.355 -0.142 0 50 CBAA CC(C)[C@H](NC(=O)c1cn(CC(=O)N(C)C)nn1)C(=O)O 262245890 XFPOWQMFYHANRQ-JTQLQIEISA-N 297.315 -0.795 0 50 CBAA COc1ccnc(CN2CC[C@H](S(N)(=O)=O)C2)c1 330866105 ZIUFQZHFAZBKND-NSHDSACASA-N 271.342 -0.047 0 50 CBAA CN1CC[C@@H]2OCCN(C(=O)C3(O)CCC3)[C@@H]2C1 408065973 SEFSVJXPZGCWPP-MNOVXSKESA-N 254.330 -0.167 0 50 CBAA CN1C(=O)CC[C@@H]1C(=O)N1CCN(CC(C)(C)O)CC1 408148758 NTDAFTYSWQGVMS-LLVKDONJSA-N 283.372 -0.478 0 50 CBAA CCc1nc(C)c(CC(=O)NCC(=O)O)c(O)n1 426428181 AMSBROGGCLKPBJ-UHFFFAOYSA-N 253.258 -0.204 0 50 CBAA COc1nc(=N)nc(Oc2ccc(=O)n(C)n2)[nH]1 524733423 QELKXHPPCLZVBB-UHFFFAOYSA-N 250.218 -0.821 0 50 CBAA O=S(=O)(c1cn[nH]c1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 534636326 OWSPCDWICQEXDZ-DTIDVZRVSA-N 268.342 -0.219 0 50 CBAA CN(C)C[C@@H](O)CN1CCN(C(=O)c2nccn2C)CC1 584900482 OKHNYBPRBFCCTC-GFCCVEGCSA-N 295.387 -0.900 0 50 CBAA O=C(N[C@H]1CCO[C@H](C2CC2)C1)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 646958828 ITESQNNVUJIHCR-MQLXINIDSA-N 297.351 -0.527 0 50 CBAA NS(=O)(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H]2C(=O)O)C1 707471912 AXRPXNKCYDVZBG-IWSPIJDZSA-N 290.341 -0.623 0 50 CBAA CC(C)N(C)S(=O)(=O)N(C)C[C@H]1CC(=O)N(C)C1 821724419 DELVZJUMVJJVFP-JTQLQIEISA-N 277.390 -0.019 0 50 CBAA Nc1nc(O)c2c(n1)CN(CC[C@H]1COCCO1)CC2 1775982206 LTYCYXFWJAQBSO-VIFPVBQESA-N 280.328 -0.072 0 50 CBAA Cc1c(S(=O)(=O)N2C[C@@H]3CC(=O)N[C@@H]3C2)cnn1C 1857709523 COEAKZUROKFAFS-DTWKUNHWSA-N 284.341 -0.762 0 50 CBAA Cc1coc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)n1 1875402834 MSDRYWRTBGCAOJ-MFKMUULPSA-N 283.328 -0.206 0 50 CBAA CC[C@H](C)n1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C 349965 JONKNKGJNHPOOW-LURJTMIESA-N 252.274 -0.302 0 50 CBAA CN(C)CCCn1c(=O)c2[nH]cnc2n(C)c1=O 485873 CGPJINOQPBKBKY-UHFFFAOYSA-N 251.290 -0.625 0 50 CBAA biogenic Cc1cc2[nH]cc(C(=O)N3CCOC[C@@H](O)C3)c(=O)n2n1 102830632 GAHRTLCOTOZSME-VIFPVBQESA-N 292.295 -0.836 0 50 CBAA CCOC(=O)[C@@H](C)[C@@H](C)NCc1cc(=O)n(C)c(=O)n1C 225569920 NOUUSSYLTZJJKZ-VHSXEESVSA-N 297.355 -0.239 0 50 CBAA O=C(N[C@H]1CC(=O)N(C2CC2)C1)[C@H]1C[C@H]1C(=O)O 249246534 FACXWRURRMKRBF-CNUIFLNQSA-N 252.270 -0.413 0 50 CBAA CNC[C@H]1CCCN1S(=O)(=O)N1CCO[C@H](C)C1 299740068 VHDHDGCEVOUIKJ-GHMZBOCLSA-N 277.390 -0.364 0 50 CBAA COCc1ccc(C(=O)NCCCN2CCNC(=O)C2)o1 299787796 ZZJXDBPMHDEOHS-UHFFFAOYSA-N 295.339 -0.022 0 50 CBAA C[C@@H]1O[C@H](Nc2cccc(O)c2)[C@H](O)[C@H](O)[C@@H]1O 299872754 DTLRRWURLRWTJB-XQFKGYICSA-N 255.270 -0.368 0 50 CBAA CO[C@@H]1CN(S(=O)(=O)c2cnnn2C)CC[C@@H]1C 330043813 HKIMIVLDFUBVSB-DTWKUNHWSA-N 274.346 -0.139 0 50 CBAA CCn1cnnc1NC(=O)[C@@H]1C[C@H](OC)CN1C 330582462 URVPNNNDLDCQLN-IUCAKERBSA-N 253.306 -0.044 0 50 CBAA C[C@@H](C(=O)NCCCc1n[nH]c(=N)s1)N(C)C 426399041 NFEBRVHSXBABKF-ZETCQYMHSA-N 257.363 -0.050 0 50 CBAA C[C@H](C(=O)NCCc1nncn1C)N1CCN(C)CC1 426534178 ZMFUHOKRNSLIHJ-LLVKDONJSA-N 280.376 -0.890 0 50 CBAA O=S(=O)(N[C@@H]1CNC[C@H]1O)N1CCc2ccccc2C1 534655881 PLEYMYAZWMJMOT-CHWSQXEVSA-N 297.380 -0.788 0 50 CBAA CN1C[C@]2(CCN(C(=O)CCc3cn[nH]c3)C2)OCC1=O 584890385 JAZQLBCILQFHSE-AWEZNQCLSA-N 292.339 -0.198 0 50 CBAA O=C([C@@H]1CC12CCNCC2)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1 584903914 MNLNVXNPWCHPNR-VJTDZRGJSA-N 294.395 -0.034 0 50 CBAA O=C(Cn1cc(CCCO)nn1)N1CCOC[C@H]1C1CC1 641157173 YJSWRSJFSXVBHG-ZDUSSCGKSA-N 294.355 -0.160 0 50 CBAA Cc1nnc(COC2CN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)o1 644212648 MBWMONXCUYUXPG-SECBINFHSA-N 294.311 -0.416 0 50 CBAA CN(Cc1cnccn1)C(=O)CN1CCCC[C@H](O)C1=O 644364873 NIPTWSOOJNIRNC-LBPRGKRZSA-N 292.339 -0.192 0 50 CBAA CCCS(=O)(=O)N1CCC[C@](O)(c2cnn[nH]2)C1 793882041 OKSIVEXIMRXNKC-SNVBAGLBSA-N 274.346 -0.172 0 50 CBAA O=C1CN([C@H]2CCOC3(CCNCC3)C2)CCN1 1857708188 KCVIOYKKGFLEMX-NSHDSACASA-N 253.346 -0.281 0 50 CBAA O=c1n([C@H]2C[C@H](O)[C@@H](CO)O2)ccc2nccn12 5117037 UFLBVEMEAYZXKY-QXFUBDJGSA-N 251.242 -0.863 0 50 CBAA Cn1nnnc1SCCN1C[C@@H](C(=O)O)CC1=O 65534080 BISLFVCRJZZYKZ-LURJTMIESA-N 271.302 -0.765 0 50 CBAA O=C(c1c[nH]c(=O)cn1)N1CCC2(CC1)OCCC[C@@H]2O 91626117 KCHOPMLUZHBNLA-NSHDSACASA-N 293.323 -0.084 0 50 CBAA CC(=O)N1CSC[C@@H]1C(=O)N1CCN[C@H](C)C1 155245461 UEQHCDYWQBBIRE-PSASIEDQSA-N 257.359 -0.272 0 50 CBAA C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCCN2)C1=O 182995743 WUIGNMXHQVFCTI-GFCCVEGCSA-N 266.301 -0.556 0 50 CBAA Cn1ncc2c(N3CCC[C@](O)(C(N)=O)C3)ccnc21 284766893 YXWDZDIXOOEIPS-CYBMUJFWSA-N 275.312 -0.215 0 50 CBAA CN(C)S(=O)(=O)CCN1CC[C@H](N2CCOCC2)C1 407950239 IWINBWKDWCHDJR-LBPRGKRZSA-N 291.417 -0.716 0 50 CBAA CSCC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(C)=O)CO[C@H]12 2325865418 BKDKXSJBVSQEPC-OINDSLJFSA-N 274.342 -0.864 0 50 CBAA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1ccccn1 67982800 YSNCZRARHAJJPJ-PWSUYJOCSA-N 276.340 -0.312 0 50 CBAA Cn1ccnc1C(=O)N[C@@]1(C)CCS(=O)(=O)C1 216142472 SORIIGVIJYPEDC-JTQLQIEISA-N 257.315 -0.273 0 50 CBAA Cc1[nH]cnc1CNC(=O)CN1CCC[C@H](O)C1 219942479 YNHRTVUSFKKDSX-JTQLQIEISA-N 252.318 -0.209 0 50 CBAA CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)[C@@H]1CNCCO1)CC2 236850888 PIJWNQPJLOWERQ-YNEHKIRRSA-N 298.383 -0.247 0 50 CBAA C[C@H](C(=O)NCc1n[nH]c(=N)s1)N1CCN(C)CC1 426422055 WPEPPZFNSIYSKJ-MRVPVSSYSA-N 284.389 -0.797 0 50 CBAA CN(CC(=O)N1CCC[C@@H](O)C1)C1CCNCC1 534585983 ZIWWCIYLOBDMNJ-GFCCVEGCSA-N 255.362 -0.347 0 50 CBAA CC(C)[C@@H](CNC(=O)CNC(N)=O)N1CCCC1 584896571 GSJKFHAAKWOAQZ-SNVBAGLBSA-N 256.350 -0.109 0 50 CBAA CCCN1CCC[C@@H](NC(=O)CCNS(C)(=O)=O)C1 822922682 ASZSDZKFAIXJLS-LLVKDONJSA-N 291.417 -0.084 0 50 CBAA O=C1CN(Cc2cn(-c3ccccc3CO)nn2)CCN1 899711469 PZLWIJTZYRMNPW-UHFFFAOYSA-N 287.323 -0.309 0 50 CBAA CN1C[C@@]2(C)CN(CCn3cnnn3)C[C@@]2(C)C1 931318976 WIPQHULYYCKZIQ-TXEJJXNPSA-N 250.350 -0.053 0 50 CBAA CO[C@H]1COCC[C@@H]1NC(=O)CCCn1cncn1 1565510446 RVWNYRWGRSPBOT-QWRGUYRKSA-N 268.317 -0.022 0 50 CBAA Cc1nn(C)cc1NC(=O)CN1CC2(CNC(=O)N2C)C1 1857683921 QZWPGGWXQFJSSF-UHFFFAOYSA-N 292.343 -0.624 0 50 CBAA O=C(CN1CCN(C(=O)[C@H]2CCOC2)CC1)N1CCCC1 66942153 IPQSPVLDOKSZIU-ZDUSSCGKSA-N 295.383 -0.211 0 50 CBAA 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NCc1cccc(NC(=O)N[C@H]2CNCC[C@@H]2O)c1 1565530738 SOQPUVSDDDMHCT-RYUDHWBXSA-N 264.329 -0.010 0 50 CBAA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]12 1857728374 YUXPPDBIWLZHRM-WCQGTBRESA-N 297.380 -0.186 0 50 CBAA CCOC(=O)COn1c(=O)c[n+]([O-])c2ccccc21 445802 VMQXMGIQULYKKC-UHFFFAOYSA-N 264.237 -0.373 0 50 CBAA C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O 4787313 NLKUJNGEGZDXGO-GMSGAONNSA-N 252.270 -0.149 0 50 CBAA endogenous,in-man NC[C@@H]1COCCOCCOCCOCCOCCO1 4974162 BJUGHLWDFGGTGJ-CYBMUJFWSA-N 293.360 -0.573 0 50 CBAA Cc1[nH]c(=O)[nH]c(=O)c1I 4975802 SYWCZCQBZPXNIV-UHFFFAOYSA-N 252.011 -0.024 0 50 CBAA in-vitro CC(C)C[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)O 8469300 MMFKFJORZBJVNF-NXEZZACHSA-N 268.317 -0.105 0 50 CBAA endogenous,in-man CSCC[C@H](NC(=O)CCn1cncn1)C(=O)O 20258250 XWXVPZGHQVZJFK-QMMMGPOBSA-N 272.330 -0.009 0 50 CBAA CN1CCN(S(=O)(=O)c2csc(C(N)=O)c2)CC1 35784157 UWPFXIUPLOYYBS-UHFFFAOYSA-N 289.382 -0.217 0 50 CBAA Cc1cc(N2CCN(CCC(=O)O)C[C@@H](O)C2)nc(N)n1 217391559 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LMDSCQYPLDWMPS-ZJUUUORDSA-N 265.379 -0.379 0 50 CBAA CC(C)(C)OC(=O)N1C[C@@H](CNS(C)(=O)=O)[C@@H](O)C1 585080023 WBPOVOIOEGBSAC-BDAKNGLRSA-N 294.373 -0.237 0 50 CBAA OC[C@@H](Nc1nccn2nnnc12)[C@H](O)C1CCCCC1 585132574 AMBGGRANFVBROG-GHMZBOCLSA-N 292.343 0.233 0 50 CBAA Cc1cn(C)nc1Cn1cnc2c1c(=O)n(C)c(=O)n2C 901382992 KBJMFVOOKRSWIA-UHFFFAOYSA-N 288.311 -0.476 0 50 CBAA Cc1cc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cnc1C 1940193738 VORNYRJUTVLIIX-FDYHWXHSSA-N 278.308 -0.045 0 50 CBAA O=C(CN1CCNC(=O)C1)NCCCOc1cccnc1 20600247 OFMDDGSBMUWEHG-UHFFFAOYSA-N 292.339 -0.602 0 50 CBAA Cc1c(S(N)(=O)=O)csc1S(N)(=O)=O 32249835 XVYGQXDRTUWSCS-UHFFFAOYSA-N 256.330 -0.649 0 50 CBAA CC(C)OCCN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1 236806303 NMCIZUQYCLEQLK-OLZOCXBDSA-N 285.388 -0.722 0 50 CBAA C[C@@H]1O[C@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@@H](O)[C@H]1O 239432831 WOQRPBXJCRJRBC-GHIOYOQGSA-N 283.280 -0.376 0 50 CBAA biogenic Cn1cc([C@@H]2CN(S(=O)(=O)CC3CC3)C[C@H]2N)cn1 333608631 RPKMYANBOUEUGA-NWDGAFQWSA-N 284.385 -0.114 0 50 CBAA CC1CCN(S(=O)(=O)NC[C@@H]2CCNC[C@H]2O)CC1 822425719 PTKXKDUPEVGHKO-NWDGAFQWSA-N 291.417 -0.477 0 50 CBAA CCN(CC)S(=O)(=O)NCCc1nc(N)cc(O)n1 823086705 ZFTZFWJVKHMJHB-UHFFFAOYSA-N 289.361 -0.517 0 50 CBAA N[C@@H]1C[C@H](C(=O)NCc2[nH]nc3ncccc23)C[C@H]1O 1857731442 JALZAWYWXAWSRX-JVUFJMBOSA-N 275.312 -0.328 0 50 CBAA COc1ccc(CC(=O)N[C@@H]2COC[C@@H]2C(N)=O)cc1 2325791247 GCBZUHNIJMISAR-NWDGAFQWSA-N 278.308 -0.146 0 50 CBAA CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)NCC(=O)O 1576050 MNZHHDPWDWQJCQ-HTQZYQBOSA-N 259.306 -0.935 0 50 CBAA C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O 3590784 NLKUJNGEGZDXGO-XCBNKYQSSA-N 252.270 -0.149 0 50 CBAA endogenous,in-man CC(=O)N1CCCn2nc(C(=O)N3CC[C@H](O)C3)cc2C1 67743005 MEJBEDIGRBLOOB-LBPRGKRZSA-N 292.339 -0.158 0 50 CBAA CC(C)[C@H]1CN(C(=O)CCCn2cnnn2)C[C@@H]1N 91713714 NCITYSFWWHLXAA-MNOVXSKESA-N 266.349 -0.105 0 50 CBAA C[C@@H]1CN(S(=O)(=O)N2CCN(C)CC2)CC[C@]1(C)O 92062416 AAOWKBDFKVKZSW-NEPJUHHUSA-N 291.417 -0.429 0 50 CBAA CC(C)N(C)C(=O)N1CCN(CCS(N)(=O)=O)CC1 190817679 WUGZOWFLYUUQEI-UHFFFAOYSA-N 292.405 -0.647 0 50 CBAA Cc1cc(=O)[nH]c(NCCNC(=O)[C@H](N)C(C)C)n1 219316467 NTEXIHDOWAIJRH-SNVBAGLBSA-N 267.333 -0.410 0 50 CBAA C[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2)[C@H]1C(=O)O 235368252 NACOMEOPVHWKSH-KHQFGBGNSA-N 254.286 -0.023 0 50 CBAA COC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1Cc1nnn(C)n1 249626778 UEZZPRHUURKKDI-NGZCFLSTSA-N 265.317 -0.016 0 50 CBAA COCC[C@H](COC)NC(=O)N(C[C@H](C)O)[C@@H](C)CO 360682493 MVLUNOGBUQJXMN-SDDRHHMPSA-N 292.376 -0.189 0 50 CBAA COc1ccc(CC(=O)N[C@@H]2CNC[C@H]2O)c(OC)c1 534665543 RQVXZBUZSSYXBT-VXGBXAGGSA-N 280.324 -0.305 0 50 CBAA COC[C@@H]1CN(C(=O)NCc2nc(N(C)C)n[nH]2)CCO1 637787462 VTSJNHOBCRAHKK-VIFPVBQESA-N 298.347 -0.573 0 50 CBAA O=C(Cn1cccn1)N[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 644072444 MDYLKKNKXKUJKN-UPJWGTAASA-N 278.356 -0.013 0 50 CBAA O=C(CN1CCCC[C@H](O)C1=O)N1CC2(CCOC2)C1 818912634 XUSXGHKAJPRMCM-NSHDSACASA-N 282.340 -0.391 0 50 CBAA CC(C)CS(=O)(=O)NC[C@@H]1CN(C)C(=O)CO1 821387364 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CCn1cnnc1CCNC(=O)CN1CCOCC1 244866481 VWWSNNLXWQAZIA-UHFFFAOYSA-N 267.333 -0.711 0 50 CBAA Cc1c([C@H](C)NC(=O)CN2CCNCC2=O)cnn1C 299739366 NQNVYSFTAHRTOK-VIFPVBQESA-N 279.344 -0.662 0 50 CBAA CC[C@H](O)CN1CCN(CCS(=O)(=O)N(C)C)CC1 330365279 JXVSOCUZQMNWPV-LBPRGKRZSA-N 293.433 -0.734 0 50 CBAA CO[C@@H]1C[C@@H](CO)N(CCC(=O)N2CCOCC2)C1 344880921 UVMIIXHMWYYRHM-NWDGAFQWSA-N 272.345 -0.683 0 50 CBAA CCn1ncnc1CNC(=O)[C@]1(C)CNC(=O)C1 373696436 OFMGTTNJNJOMDM-NSHDSACASA-N 251.290 -0.560 0 50 CBAA Cc1nc(SCC(=O)NCCn2ccnn2)n[nH]1 534652375 YCBDDXBSBSPYKX-UHFFFAOYSA-N 267.318 -0.387 0 50 CBAA COc1cnc(N2CC[C@@]3(CNC(=O)CO3)C2)nc1 1775982889 UMAGOXDZDQNHLT-GFCCVEGCSA-N 264.285 -0.420 0 50 CBAA CC(=O)CC(=O)N1CCN(C(=O)CC(C)=O)CC1 1635520 BMBXDBNMQGCKMJ-UHFFFAOYSA-N 254.286 -0.385 0 50 CBAA O=C(O)C[C@H](S[C@@H](CC(=O)O)C(=O)O)C(=O)O 2163722 SASYRHXVHLPMQD-IMJSIDKUSA-N 266.227 -0.425 0 50 CBAA O=C(O)c1ccc(N[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)cc1 105020404 HLDUHCYBUVVDOT-XWLWVQCSSA-N 269.253 -0.764 0 50 CBAA biogenic O=C(Nc1nnn[nH]1)[C@H]1CCCN(c2ncccn2)C1 218367068 SCGYLHBKJJBXQH-QMMMGPOBSA-N 274.288 -0.155 0 50 CBAA CN(CC(=O)O)C(=O)CNC(=O)c1ccc2c(c1)OCO2 263235692 DNGSHDPGTLYGDE-UHFFFAOYSA-N 294.263 -0.312 0 50 CBAA C[C@]1(C2CC2)NC(=O)N(CC(=O)NCCC(=O)O)C1=O 269174680 JDWJIAXWTVFZCZ-GFCCVEGCSA-N 283.284 -0.702 0 50 CBAA COCCC(=O)N[C@@H](C)c1nnc2n1CCNCC2 299755906 FAIXQSQPJOIVFS-VIFPVBQESA-N 267.333 -0.363 0 50 CBAA CN1CC=C(CNC(=O)c2ccc3c(c2)B(O)OC3)CC1 584970289 ANLIEHCNEWCGLK-UHFFFAOYSA-N 286.140 -0.104 0 50 CBAA O=C(CCn1cncn1)N[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 644227897 VVAGEIOERZWWMC-XQQFMLRXSA-N 293.371 -0.228 0 50 CBAA CCCS(=O)(=O)N1CC[C@](O)(Cn2ccnn2)C1 671431765 RUFZDNSWCVWMMN-JTQLQIEISA-N 274.346 -0.545 0 50 CBAA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2cc[nH]n2)cn1 862925160 BCCFUKZAYNVJCI-WDEREUQCSA-N 277.284 -0.281 0 50 CBAA CCC(=O)NCC(=O)N(C)C[C@H]1CCCN(CCO)C1 952971665 TWJSBHYQNQOYGG-GFCCVEGCSA-N 285.388 -0.325 0 50 CBAA C[C@H]1CCCCN1C1CN(C(=O)Cn2ncnn2)C1 1857702886 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CCOCC(=O)N1CCC(C(=O)N2CC[C@@H](N)C2)CC1 534676889 PAPQFBBAGDPVNL-GFCCVEGCSA-N 283.372 -0.179 0 50 CBAA C[C@H](S[C@H](C)C(=O)O)C(=O)N[C@H]1CCNC1=O 601996238 WGRODEKRFVIKHH-XVMARJQXSA-N 260.315 -0.414 0 50 CBAA CCOC(=O)CN(C)C(=O)[C@@H](C)N1C(=O)CCC1=O 609168175 ZFCDUBCRDHIITQ-MRVPVSSYSA-N 270.285 -0.455 0 50 CBAA CCS(=O)(=O)C1CN(C(=O)c2cc(O)n(C)n2)C1 615887713 ZLFDRRSRIKNVLB-UHFFFAOYSA-N 273.314 -0.615 0 50 CBAA O=C(NC1CCNCC1)[C@]12CNC[C@H]1CCOC2 911627890 DSZYIRLCFRRYLI-MFKMUULPSA-N 253.346 -0.519 0 50 CBAA O=C(NCc1[nH]nc2ncccc12)[C@@H]1CNCCOC1 1772816969 CEWVHNWMLOECAQ-SECBINFHSA-N 275.312 -0.190 0 50 CBAA O=C1N[C@@H]2COC[C@H]1CN(C(=O)c1cccc(O)c1)C2 1875246527 APUBWPVPOFXWON-MNOVXSKESA-N 276.292 -0.021 0 50 CBAA C=CC(=O)N(CC)CC(=O)N1CCCNC(=O)C12CC2 1875367026 MPAMVGUAPPWYSQ-UHFFFAOYSA-N 279.340 -0.098 0 50 CBAA CC(C)n1ccc(=NC(=O)C(=O)N2C[C@H]3CC[C@H]2CN3)[nH]1 2325789073 JDSSRHFSWBZBCV-MNOVXSKESA-N 291.355 -0.213 0 50 CBAA Cc1nc(CCN=c2nc3ncn(C)c3c[nH]2)n[nH]1 2356161154 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CCn1c([C@H]2CCCNC2)nn(CCn2cncn2)c1=O 67674786 SFWLSYYOWRBRLF-NSHDSACASA-N 291.359 -0.177 0 50 CBAA NS(=O)(=O)c1ccc(CCNC[C@]2(O)CCNC2)cc1 77392897 NYJVAYKJDJGYQJ-CYBMUJFWSA-N 299.396 -0.810 0 50 CBAA CN(Cc1cnccn1)Cc1[nH]c(=O)[nH]c1C(=O)O 97696134 HAECGGACMJNPCX-UHFFFAOYSA-N 263.257 -0.177 0 50 CBAA Cc1nc(C)c2c(n1)O[C@H](CN(C)CC(N)=O)C2 252480651 CBTOEDSFIMDTBJ-VIFPVBQESA-N 250.302 -0.186 0 50 CBAA COC(=O)[C@@H](C)NC(=O)Cn1nc2c(cc1=O)CCCC2 252527913 DQHOISMPSYWZJD-SECBINFHSA-N 293.323 -0.200 0 50 CBAA Cc1nccc(N2CCN(Cc3nc(=O)[nH][nH]3)CC2)n1 273768114 VMZWGZYVYWBVJD-UHFFFAOYSA-N 275.316 -0.481 0 50 CBAA Cc1cccc(OC[C@H](O)CNC(=O)[C@@H]2C[C@H](O)CN2)c1 299742006 APXMORMDILGKOW-SCRDCRAPSA-N 294.351 -0.426 0 50 CBAA CN(CCC(N)=O)C(=O)[C@@H]1COCCN1CC(F)(F)F 367436506 RKSNZGCBLQNKTJ-QMMMGPOBSA-N 297.277 -0.417 0 50 CBAA CC1(C(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)COC1 376872567 VYEHYRVCVYXNIM-LBPRGKRZSA-N 295.383 -0.036 0 50 CBAA COC(=O)C[C@H](NC(C)=O)C(=O)N(C)CCN(C)C1CC1 408518100 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CBAA CCOC(=O)C1CCN([C@H]2CC(=O)NC2=O)CC1 50047884 ZDVOXYCRHDDOEH-VIFPVBQESA-N 254.286 -0.323 0 50 CBAA Oc1n[nH]c2c1CCN(C[C@@]1(O)CCNC1)CC2 77354039 QNEDUOXTYOCZNM-GFCCVEGCSA-N 252.318 -0.760 0 50 CBAA O=C(N[C@H]1CCCS(=O)(=O)C1)N1CCOCC1 134683005 HLRXNUODOFCZEX-VIFPVBQESA-N 262.331 -0.395 0 50 CBAA CC[C@]1(O)CCN(C(=O)CCCn2cncn2)C[C@@H]1O 213326630 NQKJTZPYWIBWQX-AAEUAGOBSA-N 282.344 -0.207 0 50 CBAA CN(C)[C@H]1CCN(CC(=O)NCCSc2cnn[nH]2)C1 252502595 URIJAXZGSPIWRV-JTQLQIEISA-N 298.416 -0.351 0 50 CBAA CC(C)N1CC[C@@H](NC(=O)c2nccnc2N)C1=O 262240244 OOKFPCKUPRXPOY-MRVPVSSYSA-N 263.301 -0.202 0 50 CBAA COC(=O)CN1CCO[C@@H](CN(C)CC(=N)O)C1 328586574 GYZYGZRSSDODGX-VIFPVBQESA-N 259.306 -0.673 0 50 CBAA CN(CC(=O)O)[C@@H]1CN(CC(F)(F)F)C[C@H]1O 328603562 GNVOLIMWRSOBEQ-RNFRBKRXSA-N 256.224 -0.390 0 50 CBAA CS(=O)(=O)NCC(=O)NCC1(CO)CCCC1 383833567 SYJVQPSHIKCSQQ-UHFFFAOYSA-N 264.347 -0.796 0 50 CBAA CCCCN1CCN(C(=O)[C@H]2CNCCO2)CC1 584897485 JIYBYASFLDEKET-GFCCVEGCSA-N 255.362 -0.081 0 50 CBAA O=C1N[C@@H](C(=O)N2CC(OC(F)F)C2)CCO1 861172465 XELFOTLRFKPDSR-ZCFIWIBFSA-N 250.201 -0.065 0 50 CBAA CCN(CC)S(=O)(=O)N1CCC[C@H](NC(=O)NC)C1 952994613 RMBKJHVMSWCNAV-JTQLQIEISA-N 292.405 -0.034 0 50 CBAA O=C(Cn1nc2ccccc2n1)N[C@H]1COCC[C@@H]1O 1180299161 KPAOJVQRLYOAEE-RYUDHWBXSA-N 276.296 -0.303 0 50 CBAA OC[C@H]1CN(Cc2nnc3n2CCCCC3)C[C@H]1O 1559898632 FUUVTIHTFYEYRL-GHMZBOCLSA-N 266.345 -0.211 0 50 CBAA Cc1cc(=O)cc(C(=O)N2CC[C@@]3(CNC(=O)CO3)C2)o1 1772806132 UMRQZGDEWVMBRY-CQSZACIVSA-N 292.291 -0.321 0 50 CBAA O=C(CCn1cc[nH]c(=O)c1=O)NC1[C@@H]2C[C@@H]2[C@H]2C[C@@H]12 1875308369 CGBKCXAEVGGGTG-ZYUZMQFOSA-N 275.308 -0.303 0 50 CBAA CC(=O)N[C@H](C(=O)N1CC(O)(CN)C1)C1CCCC1 1875319401 AZOALSSFHQIWBU-NSHDSACASA-N 269.345 -0.787 0 50 CBAA NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 142119 YQRRZQWODVNJBG-UHFFFAOYSA-N 270.310 -0.194 0 50 CBAA CCN1C(=O)N(CC)[C@@H]2[C@@H]1N(CO)C(=O)N2CO 356447 PGZGZCAWMHWQJL-YUMQZZPRSA-N 258.278 -0.947 0 50 CBAA O=C(O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 3887056 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CBAA CC1(C)O[C@@H]2O[C@H](C(=O)N3CCOCC3)[C@H](O)[C@@H]2O1 504418873 ZHDDJWFZDNKWIC-KBIXCLLPSA-N 273.285 -0.918 0 50 CBAA O=C(N[C@H]1COC[C@@H]1N1CCOCC1)c1cccnc1O 534636921 FNGXDBQNVZFYDO-RYUDHWBXSA-N 293.323 -0.383 0 50 CBAA Cn1ncnc1CCNC(=O)[C@@H]1CCCNCC1 534650579 QBCYIECYFSAGDU-SNVBAGLBSA-N 251.334 -0.137 0 50 CBAA COC(=O)C1(CNC(=O)/C=C/CN2CCOCC2)CC1 585089302 CTANGAPVXIXWBQ-NSCUHMNNSA-N 282.340 -0.056 0 50 CBAA O=C(Cc1nc[nH]n1)N1CCC[C@@H]1CN1CCOCC1 631537452 FTZRKLNECAPEJY-LLVKDONJSA-N 279.344 -0.330 0 50 CBAA COC[C@H]1CCCN1S(=O)(=O)C[C@H]1CN(C)CCO1 632597104 JOFMHKXYXWNOQX-VXGBXAGGSA-N 292.401 -0.242 0 50 CBAA CN1CCCC[C@@H](N(C)C(=O)CCCc2nn[nH]n2)C1=O 636315080 RGDJQWQUDKYNES-SNVBAGLBSA-N 294.359 -0.008 0 50 CBAA CN(C)C[C@]1(O)CCCN(c2cc(C(N)=O)ncn2)C1 641657445 SJBVLDJWGYEHAZ-CYBMUJFWSA-N 279.344 -0.532 0 50 CBAA COC(=O)c1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)no1 1570999259 RXPWOPGPOSZJFR-FBCQKBJTSA-N 272.213 -0.975 0 50 CBAA Cn1cncc1[C@@H]1CN(C(=O)C2(C)CNC2)C[C@H]1N 1775958377 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C[C@@H]1NCCN(C(=O)CCN2CCCS2(=O)=O)[C@H]1C 262844810 YDXPJWWGNZBFSW-QWRGUYRKSA-N 289.401 -0.379 0 50 CBAA COCC(=O)N1CCN(C(=O)N[C@H](C)c2cn[nH]c2)CC1 270180907 AKOSYRBLPVHQHK-SNVBAGLBSA-N 295.343 -0.029 0 50 CBAA CN(Cc1cnn(C)c1)S(=O)(=O)c1cn(C)cn1 330767839 XEZZYEHNGSYKPC-UHFFFAOYSA-N 269.330 -0.026 0 50 CBAA O=C(O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O 407985055 QPFQYMONYBAUCY-OOZYFLPDSA-N 276.314 -0.522 0 50 CBAA CN(C)c1cc(NC2CCN(CC(N)=O)CC2)ncn1 584887476 BKULNPNPHTYUNP-UHFFFAOYSA-N 278.360 -0.096 0 50 CBAA O=C(Nc1ccccc1)C(=O)NN1C[C@@H](C(=O)O)CC1=O 585122817 XBKALLCFKAYGNJ-QMMMGPOBSA-N 291.263 -0.411 0 50 CBAA CC[C@@H]1C(=O)NCCN1C[C@@H](O)CC1(O)CCOCC1 630037242 JDPPIIFWTKLKRW-NWDGAFQWSA-N 286.372 -0.511 0 50 CBAA CN(CCN1CCOCC1)c1cnc(C(=O)O)cn1 1529174162 QBARCOXBMZODRY-UHFFFAOYSA-N 266.301 -0.057 0 50 CBAA Nc1nnc(SCC(=O)N[C@H]2CCNC[C@@H]2O)s1 1565514415 QSKYMRVLYGZJJW-WDSKDSINSA-N 289.386 -0.949 0 50 CBAA Nn1cnnc1SCC(=O)NCc1ccco1 5581329 PTSXDNXLWUIZES-UHFFFAOYSA-N 253.287 -0.007 0 50 CBAA COc1cccn(CC(=O)N2CCO[C@H](CCN)C2)c1=O 95528420 ZGTOIITVAASGEJ-LLVKDONJSA-N 295.339 -0.567 0 50 CBAA Cn1cc(CCCNC(=O)c2ccnn2CCO)cn1 219344483 DJCCZHFPMXIWIY-UHFFFAOYSA-N 277.328 -0.029 0 50 CBAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1[C@@H]1CCS(=O)(=O)C1 238901303 LFQGTPUPHNZRTJ-FBDQPXRJSA-N 281.333 -0.019 0 50 CBAA CC(C)(C)N1C[C@H](NC(=O)[C@@H]2C[C@H](O)CN2)CC1=O 299750345 NECLDDUQUPRPJW-UTLUCORTSA-N 269.345 -0.775 0 50 CBAA CCn1cc(CN(CCO)C(=O)[C@H]2CC(=O)N(C)C2)cn1 331059594 SLWFYYMKWNMCSM-LBPRGKRZSA-N 294.355 -0.298 0 50 CBAA COC[C@](C)(CCO)NC(=O)[C@H]1CCC(=O)N1C 331198189 VHSZSGYWWDGLOD-SKDRFNHKSA-N 258.318 -0.489 0 50 CBAA C[C@@]1(C(=O)NC[C@H]2CS(=O)(=O)CCO2)CCCO1 332774909 AMRYOBWXMYXNDF-ONGXEEELSA-N 277.342 -0.515 0 50 CBAA CNCCC(=O)N1CCC[C@H](N2CCNCC2=O)C1 367649339 RYOYHNSWUMJWKU-NSHDSACASA-N 268.361 -0.981 0 50 CBAA COCC(C)(C)CNC(=O)c1cnc2nc[nH]n2c1=O 534666182 RYSSDQALRSZPAB-UHFFFAOYSA-N 279.300 -0.180 0 50 CBAA C[C@@H]1NC(=O)CC[C@H]1NC(=O)CN1CCN(C2CC2)C1=O 614455624 MJDMDWFTCGBVRS-GXSJLCMTSA-N 294.355 -0.330 0 50 CBAA Cn1ccnc1CN(CCO)C(=O)[C@H]1C=CCN1 952967703 NGDSQTASSHJGAL-SNVBAGLBSA-N 250.302 -0.731 0 50 CBAA CC[C@@]1(C(N)=O)CCCN(C(=O)CCS(C)(=O)=O)C1 1506426270 FIZZLYXEMAPWMI-GFCCVEGCSA-N 290.385 -0.075 0 50 CBAA NC(=O)[C@@]1(O)CCN(C(=O)Cc2c[nH]c3ncccc23)C1 1771667915 YKHXKOOFNPQBAY-CQSZACIVSA-N 288.307 -0.446 0 50 CBAA CCn1nnc(=NC(=O)CN(C)Cc2ccncc2)[nH]1 1875249646 MMFSANMSPPGMNY-UHFFFAOYSA-N 275.316 -0.420 0 50 CBAA N=c1[nH]cc(C(=O)NC[C@@H]2CC3(CCNCC3)C(=O)O2)o1 2325854589 LPPDAZGNDTYGJM-QMMMGPOBSA-N 294.311 -0.498 0 50 CBAA O=C1NCCN2CCN(C3CCSCC3)C[C@@H]12 65366131 JKCITMHRRBUMAQ-NSHDSACASA-N 255.387 -0.002 0 50 CBAA CN1C[C@@H](N)C[C@H]1C(=O)N[C@H](CO)c1ccccc1 67878621 WNJQMBJSDXIFKT-XQQFMLRXSA-N 263.341 -0.132 0 50 CBAA Cc1cnc(CNC(=O)C[C@@H]2COCCN2)cn1 72128123 ZUEVDQVPFSEDAN-SNVBAGLBSA-N 250.302 -0.220 0 50 CBAA COc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OC)cc1=O 222338624 USJCTNOCGCXUKH-PRHODGIISA-N 282.296 -0.083 0 50 CBAA CC(C)(C(=O)N1CC(CCO)C1)N1CCOCC1 328694376 SOBZXMXVBGDJKB-UHFFFAOYSA-N 256.346 -0.062 0 50 CBAA CN1CCOC[C@H](CNC(=O)c2cncn2C)C1 584896112 APGVUQGOIGIXRG-SNVBAGLBSA-N 252.318 -0.272 0 50 CBAA O=C1CCC(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)=NN1 828250526 XMEBRGADDGGSSU-QWRGUYRKSA-N 280.328 -0.768 0 50 CBAA CO[C@@H]1CNC[C@H]1NC(=O)c1cccc2c1oc(=O)n2C 1615629106 FYKSALHTHQYOMN-MWLCHTKSSA-N 291.307 -0.152 0 50 CBAA CO[C@@H]1C[C@@H](C(=O)O)CN(C(=O)[C@]2(N)CCOC2)C1 1875288538 KQNUMRFIHYVECE-LNLATYFQSA-N 272.301 -0.948 0 50 CBAA NS(=O)(=O)NCCCNC(=O)c1cccc(F)n1 1875368706 LOQPTSZVZILHFP-UHFFFAOYSA-N 276.293 -0.866 0 50 CBAA Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O 1847716 IMUUNYPYNWXUBO-UHFFFAOYSA-N 253.257 -0.238 0 50 CBAA N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 4762006 JXWLMUIXUXLIJR-MNOVXSKESA-N 294.307 -0.009 0 50 CBAA endogenous,in-man O=C(CN1CCOCC1)NCCNC(=O)c1ccccc1 19928931 PRZATDFHOOZKBZ-UHFFFAOYSA-N 291.351 -0.135 0 50 CBAA CN(C)CCNC(=O)c1cn(C[C@@H]2CCCNC2)nn1 65470457 BJAXEIKPLKRPQI-LLVKDONJSA-N 280.376 -0.431 0 50 CBAA CCCc1cc(C(=O)N[C@@H]2CN[C@H](C(=O)O)C2)n(C)n1 97632141 IWMFMNGTBAUABU-UWVGGRQHSA-N 280.328 -0.083 0 50 CBAA CNC(=O)C1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1 186159020 XUXSGLJNJPCECX-UHFFFAOYSA-N 296.348 -0.092 0 50 CBAA CCN(CC)C(=O)CN1CCN(c2nc[nH]n2)CC1 244719166 LYDPNDNSWHPKMX-UHFFFAOYSA-N 266.349 -0.205 0 50 CBAA CC[C@H]1OCCC[C@@H]1C(=O)Nc1ccn(CC(N)=O)n1 408474369 SUZPPTREYOEURZ-VHSXEESVSA-N 280.328 0.512 0 50 CBAA Cc1noc(COC2CN(C(=O)[C@H]3CN(C)CCO3)C2)n1 644207496 PDGGXJQFPGCYMR-LLVKDONJSA-N 296.327 -0.564 0 50 CBAA Nc1nnc(CNC(=O)CN2CCC[C@@H](O)C2)s1 828627415 RIYNGXJMCQYEGM-SSDOTTSWSA-N 271.346 -0.807 0 50 CBAA COCC(=O)N[C@@H]1CC[C@H](NC(=O)c2[nH]nnc2C)C1 1857692595 LUXMVMHFXAAWMK-BDAKNGLRSA-N 281.316 -0.473 0 50 CBAA Cn1nnc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1 2356149030 GDSZFAOGOOHJPA-JTQLQIEISA-N 280.332 -0.794 0 50 CBAA O=c1c2cnc3ncnn3c2ccn1-n1cnnc1 9290482 HFUPDNDIZVDYFO-UHFFFAOYSA-N 254.213 -0.658 0 50 CBAA O[C@H]1CN(Cc2cccnc2)C[C@@H]1N1CCOCC1 23374399 CXNOINXLJSOGGN-KBPBESRZSA-N 263.341 -0.041 0 50 CBAA CCS(=O)(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(C)=O 222237045 CXXRSJQNEKJVGN-UTINFBMNSA-N 262.331 -0.782 0 50 CBAA O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@H]1C[C@H]1C(=O)O 249246530 FACXWRURRMKRBF-BWVDBABLSA-N 252.270 -0.413 0 50 CBAA O=C(Cn1cccc1)N1CCN(c2nc[nH]n2)CC1 299764164 XFFRKGXECWVNDV-UHFFFAOYSA-N 260.301 -0.045 0 50 CBAA Cc1nc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cn1C 408031342 MJWHSJACKOHNBZ-IUCAKERBSA-N 277.321 -0.178 0 50 CBAA CNC(=O)NC(=O)CN1CCOC[C@@H]1[C@H]1CCCC[C@H]1O 408046233 VSYRHKAFZAVQJC-IJLUTSLNSA-N 299.371 -0.306 0 50 CBAA COC(=O)CN1CCC[C@H]1C(=O)N=S(C)(C)=O 408522978 FUQBKRRYFVDOBM-QMMMGPOBSA-N 262.331 -0.122 0 50 CBAA CC(C)(C)OC(=O)NCCN(CCO)S(C)(=O)=O 495448237 MRKOVCIEYKSRAF-UHFFFAOYSA-N 282.362 -0.235 0 50 CBAA CN(Cc1ncon1)C(=O)NCCN(C)S(C)(=O)=O 584886799 LIGPUMCNQUDBQF-UHFFFAOYSA-N 291.333 -0.898 0 50 CBAA COC1CCN(S(=O)(=O)N[C@H](C)C(=O)O)CC1 656510556 OWVAUOIUMWXLEW-SSDOTTSWSA-N 266.319 -0.595 0 50 CBAA 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Cc1nn(CC(=O)N2CCOC[C@@H]2[C@H]2CCCO2)c(=O)o1 640296518 AMDCATFYDGSSHQ-GHMZBOCLSA-N 297.311 -0.449 0 50 CBAA CNC(=O)C[C@]1(O)CCCN(CCn2cccn2)C1 643815229 ICAPBMSNXZOXPJ-CYBMUJFWSA-N 266.345 -0.154 0 50 CBAA Cc1nc(CC(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)n[nH]1 669322634 YIULSTIUWIPWCL-ZYHUDNBSSA-N 293.371 -0.165 0 50 CBAA O=C(CN1CCCCCC1)N[C@@H]1CS(=O)(=O)C[C@H]1O 828034876 YBZUIYSCUMBABU-GHMZBOCLSA-N 290.385 -0.864 0 50 CBAA O=C(NC[C@@H]1COCCO1)N[C@@H]1CCN(C2CCC2)C1=O 858157509 ZYIYRLGWJVIOHZ-VXGBXAGGSA-N 297.355 -0.146 0 50 CBAA Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CNCC[C@@H]1O 1565509740 VMEXEZIBJWAHBB-MNOVXSKESA-N 252.318 -0.592 0 50 CBAA CO[C@@H]1CNC[C@@H]1NS(=O)(=O)CCOC(C)C 1615548850 NQQFMDQJXRLGAS-VHSXEESVSA-N 266.363 -0.682 0 50 CBAA O=C(C1CCS(=O)(=O)CC1)N1CCC[C@@H]1c1nn[nH]n1 1875272790 VDCMBZGGNYTFCY-SECBINFHSA-N 299.356 -0.312 0 50 CBAA Cc1cc(CNC(=O)[C@@H]2CN(C)CC[C@@H]2O)no1 2100473661 SAYPAURBBOOACJ-MNOVXSKESA-N 253.302 -0.088 0 50 CBAA CN1CCOC2(CCN(C(=O)Cc3nc(O)n[nH]3)CC2)C1 2356170937 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-0.242 0 50 CBAA COc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1 4869884 RRJLPGFRKZKVAM-ZETCQYMHSA-N 258.299 -0.153 0 50 CBAA CN(CCNC(=O)Cc1ccccn1)S(C)(=O)=O 67642854 PTYSUHXYKSRSGD-UHFFFAOYSA-N 271.342 -0.368 0 50 CBAA Cc1nc(N)cc(N2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)n1 91433923 SMHPDFPOPRVMTQ-CKIJPRSSSA-N 264.329 -0.065 0 50 CBAA CCC1(CC)NC(=O)N(CC(=O)N(C)[C@H]2CCNC2)C1=O 179106141 POAHATPSFTYMJI-JTQLQIEISA-N 296.371 -0.083 0 50 CBAA COC[C@@H](C)C(=O)N1CCC[C@@H](N2CCNCC2=O)C1 186601066 KIWAXTZPLXVVDE-VXGBXAGGSA-N 283.372 -0.308 0 50 CBAA CC[C@@H](C(N)=O)N1CC[C@@H](CN2CCOCC2)C1 195530843 CFHUIYVPIRJFMH-RYUDHWBXSA-N 255.362 -0.096 0 50 CBAA Nc1c(O)ccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 206644684 MVWWLCCKVBTYTD-ZCFIWIBFSA-N 289.247 -0.624 0 50 CBAA in-vitro CCN1C[C@H](NC(=O)Cn2ccnc2)[C@@H](OC)C1 219697205 WGNXOYGECDRGLJ-QWRGUYRKSA-N 252.318 -0.282 0 50 CBAA Cn1cc([C@H](NC(=O)c2cnn[nH]2)[C@H]2C[C@@H](O)C2)cn1 240825096 QMSVQEKBSODVPW-POZPLHJXSA-N 276.300 -0.220 0 50 CBAA CC(=O)N1CCC[C@@H](C(=O)NCC(=O)N2CCOCC2)C1 408119403 IALLVQVHIPARHN-GFCCVEGCSA-N 297.355 -0.780 0 50 CBAA Cc1c(C(=O)NCCc2noc(CO)n2)cnn1C 426421772 HWGLWUCNNPERNO-UHFFFAOYSA-N 265.273 -0.424 0 50 CBAA CCC[C@H](CNC(=O)Cn1nnnc1C)N(C)C 534640761 FKSIKDWJHZGKPZ-SNVBAGLBSA-N 254.338 -0.172 0 50 CBAA Cn1ncc(C2CC2)c1CNC(=O)N1C[C@H](O)C[C@@H]1CO 666579249 YMIVZTMAORFFJO-GHMZBOCLSA-N 294.355 -0.065 0 50 CBAA O=C(CN1CCCC[C@@H](O)C1=O)N1CC2(CCOC2)C1 818912633 XUSXGHKAJPRMCM-LLVKDONJSA-N 282.340 -0.391 0 50 CBAA Cc1nc[nH]c1CC(=O)N1C[C@@H]2CNC[C@]2(CN(C)C)C1 1772702297 QUTNCYRXWDIPHW-WFASDCNBSA-N 291.399 -0.130 0 50 CBAA Cc1nnnn1CCC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979980 QRZIFUJUFRKERW-URLYPYJESA-N 265.317 -0.399 0 50 CBAA O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1n[nH]c2c1CCCC2 1857676818 SSFVVYMQQDEHMZ-FPQZTECRSA-N 293.323 -0.455 0 50 CBAA Cc1noc(C)c1CC(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2 2100473528 QAMHZKBJUZWCJE-MNOVXSKESA-N 293.323 -0.193 0 50 CBAA CN1CCN(c2ncccc2CNC(=O)CO)CC1 67896065 SLYRJWWNKRUMBO-UHFFFAOYSA-N 264.329 -0.558 0 50 CBAA O=C1NCc2cccc(NCC(=O)N3CCNC3=O)c21 192583228 VVFYGLQFWUVTPO-UHFFFAOYSA-N 274.280 -0.106 0 50 CBAA O=S1(=O)C[C@@H](NC[C@H]2C[C@H]3C=C[C@H]2C3)[C@@H](O)C1 238901723 MGBZZIDDRIAMOE-HGCLJGPKSA-N 257.355 -0.054 0 50 CBAA NC(=O)c1ccc(CC(=O)N2CCN(CCO)CC2)cc1 276898851 ODKDGQQHIKCHQL-UHFFFAOYSA-N 291.351 -0.536 0 50 CBAA CO[C@H]1C[C@@H](C(=O)NCCN2CCOCC2(C)C)N(C)C1 330528790 FKWTWHVAETYXFJ-STQMWFEESA-N 299.415 -0.068 0 50 CBAA CCOC1CC(O)(CNC(=O)[C@@]2(C)CCC(=O)NC2)C1 370243368 VOYCLRKCEBZYQL-AWAWDMARSA-N 284.356 -0.051 0 50 CBAA COc1ccnc(CNC(=O)N2C[C@H](O)C[C@@H]2CO)c1F 666632099 FTPDMEVEYQHZHG-RKDXNWHRSA-N 299.302 -0.134 0 50 CBAA COCc1noc(CN(C)Cc2nncn2C)n1 670435019 RMKGHGNBHATEQX-UHFFFAOYSA-N 252.278 -0.024 0 50 CBAA C[C@H](C(=O)NCCc1nnc(O)n1C)N1CCCC1 670437965 QRBGTXMLJRJFJH-SECBINFHSA-N 267.333 -0.336 0 50 CBAA CN(CC(=O)NC[C@H](O)CN1CCCC1)C1CCNCC1 828588537 MXVOFPLVEWNSPS-AWEZNQCLSA-N 298.431 -0.757 0 50 CBAA CCn1nc(C)c(C(=O)N[C@H]2C[C@@H](O)[C@@H]2n2cccn2)n1 888079306 VKLOVPDCCMSGBF-HOSYDEDBSA-N 290.327 -0.093 0 50 CBAA COCC1(C(=O)N2CC3(CNC(=O)N3)C2)CCC1 1857691122 UZGZSFJJTZMDPY-UHFFFAOYSA-N 253.302 -0.303 0 50 CBAA Cn1nnc(Cn2c(=O)c(C(F)(F)F)cn(C)c2=O)n1 1875281081 ODNGFMBPFWEGNU-UHFFFAOYSA-N 290.205 -0.862 0 50 CBAA CN(C)C(=O)C1CCC(C(=O)N[C@@H]2CC(=O)NC2=O)CC1 1875295345 HHZPETXWUFGBNQ-UDNWOFFPSA-N 295.339 -0.588 0 50 CBAA CCn1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1=O 2100554931 IHHPIQXCLPGAJK-FPQZTECRSA-N 294.307 -0.875 0 50 CBAA C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 2391070 IQHUITKNHOKGFC-MIMYLULJSA-N 266.297 -0.493 0 50 CBAA endogenous,in-man NC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1 2565499 UFDILMROGRLFSQ-UHFFFAOYSA-N 255.255 -0.058 0 50 CBAA CN(C)C[C@]1(O)CCN(c2nc(N)nc3[nH]cnc23)C1 72467805 CIWHLXPXDOJAJM-GFCCVEGCSA-N 277.332 -0.562 0 50 CBAA CN1CCO[C@H](CNc2ccc(C(N)=O)cn2)C1 113648281 YADDEWRETKJNSA-SNVBAGLBSA-N 250.302 -0.077 0 50 CBAA CN(CCc1ncon1)C(=O)CN1CCC[C@@H](O)C1 215196174 CFUPQLNJTWIHEW-SNVBAGLBSA-N 268.317 -0.473 0 50 CBAA O=C(O)CO[C@@H]1COCC[C@H]1NS(=O)(=O)C1CC1 222389632 GLOBYYPIFVSWSK-RKDXNWHRSA-N 279.314 -0.673 0 50 CBAA Cc1nn(C)c(C)c1OCC(=O)N1C[C@H](F)C[C@H]1C(N)=O 286796662 KDPHBXXAIHHJID-ZJUUUORDSA-N 298.318 -0.160 0 50 CBAA CN(CCN1CCCS1(=O)=O)CC(C)(C)O 407948164 HMQQRUSAQRUSSF-UHFFFAOYSA-N 250.364 -0.275 0 50 CBAA CCOC[C@H]1CN(C(=O)NC[C@H]2COCCO2)CCO1 527683323 JPNHXNVUCZUOGN-NWDGAFQWSA-N 288.344 -0.151 0 50 CBAA CCc1nnc2ccc(NC[C@@](C)(O)C(=O)O)nn12 565040671 JZZNMYGEMZQUBB-LLVKDONJSA-N 265.273 -0.066 0 50 CBAA CS(=O)(=O)NC[C@H](NS(C)(=O)=O)C(F)(F)F 583452176 VVAHQYHLIDNXAS-BYPYZUCNSA-N 284.281 -0.984 0 50 CBAA COC(=O)C1(CNC(=O)[C@@H]2CNCCOC2)CC1 591637548 ZVDMVJPEYWRIJL-SECBINFHSA-N 256.302 -0.708 0 50 CBAA Cn1c(N[C@@H]2CCC[C@H]2CN)nc2c1c(O)nc(=O)n2C 643011419 NVCFOQKVLDBRAR-JGVFFNPUSA-N 292.343 -0.088 0 50 CBAA O=C(CN1CCCC[C@@H](O)C1=O)NCCn1cccc1 644376629 ZQZCHNCLSDAVAT-GFCCVEGCSA-N 279.340 -0.022 0 50 CBAA CCN1CCN(CC(=O)NCc2ccon2)CC1 823112977 WTAQFQKCBRKVHZ-UHFFFAOYSA-N 252.318 -0.072 0 50 CBAA O=C(CCn1cnnn1)NCCN1CCCC[C@@H]1CO 828711021 ZDDBKZIQDLBRQH-LLVKDONJSA-N 282.348 -0.974 0 50 CBAA Cc1cnc(C)c(N2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)n1 1506408641 OBDXKNYLFIRLMV-NSHDSACASA-N 289.339 -0.417 0 50 CBAA Cn1c(-c2cn[nH]c2)nnc1N1CCN2C(=O)NC[C@H]2C1 1875268473 HZNCGAOSNZIRBR-VIFPVBQESA-N 288.315 -0.581 0 50 CBAA CN1C[C@H]2CN(c3ccc4nncn4n3)CCN2C1=O 1875341958 QHXKYUXOMNSIPO-VIFPVBQESA-N 273.300 -0.320 0 50 CBAA CO[C@H](C)C(=O)N1C[C@H](C(=O)O)CC[C@H]1C(=O)O 1875358032 GXZJIFHMUJGQHW-PRJMDXOYSA-N 259.258 -0.202 0 50 CBAA Cn1cc(-n2ncc(=NC(=O)[C@@H]3C[C@H]3F)[nH]2)cn1 2325792025 WCCQPQCHJWVFHL-HTQZYQBOSA-N 250.237 -0.281 0 50 CBAA C[C@]1(NC(=O)N2CCOCC2)CCS(=O)(=O)C1 4545082 FFPOYDHJAQQALJ-JTQLQIEISA-N 262.331 -0.395 0 50 CBAA COC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 19300883 FVZIBKWWEYAZFF-UONOGXRCSA-N 275.260 -0.191 0 50 CBAA O=C(CN1C(=O)CNC1=O)N1CC(c2ccccn2)C1 91943419 IZYBRAZUIZKRRZ-UHFFFAOYSA-N 274.280 -0.441 0 50 CBAA CN(C)c1ncc(CN2CC[C@@](O)(CO)C2)cn1 215819664 KZZGEVCJHIQZNY-LBPRGKRZSA-N 252.318 -0.528 0 50 CBAA COCCn1ccnc1CN1CCN(C)[C@H](CO)C1 225416878 DBIWZKNOOVCVOB-LBPRGKRZSA-N 268.361 -0.362 0 50 CBAA C[C@H]1CO[C@H](C)CN1S(=O)(=O)N1CC[C@H](N)C1 237523355 BVFDPDGHNPGYEB-AEJSXWLSSA-N 263.363 -0.627 0 50 CBAA NC(=O)[C@]1(O)CCCN(C(=O)C2=CCCCO2)C1 375735106 RGFFMTGJFBRXGZ-LBPRGKRZSA-N 254.286 -0.481 0 50 CBAA C[C@H]1NC(=O)CC[C@H]1Nc1cncc(OCCO)n1 440558023 CZQZYIUSRQQUPY-RKDXNWHRSA-N 266.301 -0.073 0 50 CBAA O=C(CCC(=O)N1CCCCCC1)N[C@@H]1CNC[C@H]1O 534650493 WIWFQZNWEUEGNH-VXGBXAGGSA-N 283.372 -0.382 0 50 CBAA NC[C@@H]1CCN(S(=O)(=O)c2cc(C(N)=O)cs2)C1 534673861 IZCBIUKJHDZPJH-ZETCQYMHSA-N 289.382 -0.184 0 50 CBAA CC(=O)N1CC(C(=O)N2CCO[C@H]3CCN(C)C[C@H]32)C1 580587932 HQOCDMGWXOQEES-OLZOCXBDSA-N 281.356 -0.604 0 50 CBAA CCOC[C@@H]1CCCN1C(=O)NCc1noc(C(N)=O)n1 584899078 TXQGQZDKQTVBEJ-QMMMGPOBSA-N 297.315 -0.121 0 50 CBAA C[C@@H]1NC(=O)[C@H](C)N(Cc2nc(N)nc(N(C)C)n2)[C@@H]1C 585116165 JKPXINZNIYCLJV-YIZRAAEISA-N 293.375 -0.383 0 50 CBAA CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1CC(F)(F)C1 617883717 AGEPQXMZFULJSL-HTQZYQBOSA-N 283.296 -0.040 0 50 CBAA O=C(C1CCOCC1)N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857690956 WKRVNZZICBHWEX-SWLSCSKDSA-N 296.367 -0.097 0 50 CBAA O=C(NCCn1cnnn1)c1ccnn1CC1CC1 2325779621 SHAQWJNKYHAIOC-UHFFFAOYSA-N 261.289 -0.290 0 50 CBAA COCCn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O 4250912 NDESLSRMPPKFMF-UHFFFAOYSA-N 291.311 -0.359 0 50 CBAA COCCNC(=O)C1CCN(S(C)(=O)=O)CC1 4568962 KEICCLVWWBGFLT-UHFFFAOYSA-N 264.347 -0.579 0 50 CBAA Cc1cc[n+](-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 17064356 HCFQJTMYXXCNTI-UHFFFAOYSA-O 272.288 -0.455 0 50 CBAA NCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3 100621200 YXSGCJIEJFXSHH-UHFFFAOYSA-N 273.292 -0.048 0 50 CBAA biogenic Cc1noc(C)c1CN1CCN2CCNC(=O)[C@H]2C1 106252259 QGKOOIWLMDMOCL-GFCCVEGCSA-N 264.329 -0.093 0 50 CBAA COCCN1CC[C@@H](CNC(=O)Cn2nc(C)cc2N)C1 216058546 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230739327 WEHZOEVJDRBQQQ-UHFFFAOYSA-N 254.290 -0.492 0 50 CBAA COCCNCC(=O)N1CCO[C@](C)(c2cnn(C)c2)C1 237165324 XARRFHSIPXLXRR-AWEZNQCLSA-N 296.371 -0.270 0 50 CBAA CNS(=O)(=O)CC(=O)N1CCC[C@@H]([C@H](C)N)C1 237320754 ARTSLGJLOQPJEO-DTWKUNHWSA-N 263.363 -0.879 0 50 CBAA Cc1cc(C(=O)O)ccc1S(=O)(=O)N(C)CC(N)=O 273683208 KZMZILJCXMTJFD-UHFFFAOYSA-N 286.309 -0.201 0 50 CBAA CNC(=O)C1CN(C(=O)C2(OC)CCOCC2)C1 331951413 KOMPYSIJGZFQGP-UHFFFAOYSA-N 256.302 -0.614 0 50 CBAA CCS(=O)(=O)C1CN(S(=O)(=O)[C@H](C)COC)C1 332080045 ZIIGGUXXFKGXJW-MRVPVSSYSA-N 285.387 -0.530 0 50 CBAA Cn1[nH]c(CN2CCC[C@H]([C@@H]3CCNC3)C2)nc1=O 516971244 PKKKVAZOLQTYMC-MNOVXSKESA-N 265.361 -0.070 0 50 CBAA CN(CC(=O)NCc1noc(C(N)=O)n1)C1CCCC1 534642770 LAJRIDLIOWMPDP-UHFFFAOYSA-N 281.316 -0.341 0 50 CBAA O=C(NC[C@H]1CNCCO1)c1cncc(-n2ccnn2)c1 581424484 RPCAWKJNMIKBME-GFCCVEGCSA-N 288.311 -0.620 0 50 CBAA Cc1nnnn1CCC(=O)NC[C@H](CO)C(C)C 584901101 VBXPLLSCHUOLCF-SNVBAGLBSA-N 255.322 -0.248 0 50 CBAA Cn1cc(C(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)ccc1=O 585082532 DWAWMVMMNFRFMT-GXSJLCMTSA-N 296.348 -0.356 0 50 CBAA CN1CCNC[C@@H]1C(=O)NCC[C@H]1CCCCO1 686116171 OLJXDHDAJPXMGU-VXGBXAGGSA-N 255.362 -0.035 0 50 CBAA Cn1cccc1C(=O)N[C@@H]1CNC[C@@H]1n1ccnn1 886077978 SWYQWTFTJYJAON-KOLCDFICSA-N 260.301 -0.441 0 50 CBAA CN1CCn2nc(C(=O)NC[C@@H]3CCCO3)cc2C1=O 1857671356 UKFRQHWURPDNPD-VIFPVBQESA-N 278.312 -0.123 0 50 CBAA C[C@H](O)CN(N)C1=NS(=O)(=O)c2ccccc21 52843 LTTCVVFAPOEEBK-ZETCQYMHSA-N 255.299 -0.308 0 50 CBAA CSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 519129 ZDRFDHHANOYUTE-FCKMSMMTSA-N 298.324 -0.840 0 50 CBAA Cn1c(O)nc2nnc(-c3ccccn3)nc2c1=O 18272280 KBRNFEOSBIPBFJ-UHFFFAOYSA-N 256.225 -0.114 0 50 CBAA biogenic Cc1csc(CCCNC(=O)Cn2nnnc2N)n1 223194872 SUTWDWQCWYSEDU-UHFFFAOYSA-N 281.345 -0.231 0 50 CBAA COC(=O)c1cn(CCNC(=O)NCC(F)F)nn1 225459467 XLHSEBYNYBZZKE-UHFFFAOYSA-N 277.231 -0.371 0 50 CBAA COc1cccc([C@@H](O)CNC(=O)[C@H]2COCCN2)c1 237314398 BINMHOFPMQSNIN-OLZOCXBDSA-N 280.324 -0.167 0 50 CBAA COCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1 238870118 MRWARKHAAGJREE-UHFFFAOYSA-N 290.385 -0.646 0 50 CBAA COc1cc(OC)nc(N2CC(=O)N[C@@H](C)C2)n1 295828599 VWSNZSZWYBXHTG-ZETCQYMHSA-N 252.274 -0.182 0 50 CBAA CO[C@H]1C[C@@H](CN(C)CCC(=O)N2CCOCC2)N(C)C1 345153143 UEUGQYJICYGAJQ-KBPBESRZSA-N 299.415 -0.114 0 50 CBAA CCN(CC(=O)N1CCOC[C@H]1C(N)=O)C1CC1 378361692 TZEWFCYPPJGFLB-JTQLQIEISA-N 255.318 -0.817 0 50 CBAA C[C@@H]1CN(CCC(=O)N2CCN(C)CC2)C[C@@H](CO)O1 407983180 OCRAVQBYCJCKHY-OLZOCXBDSA-N 285.388 -0.768 0 50 CBAA CC(C)Cc1cc(C(=O)NCC(=O)O)nc(N)n1 426531891 ZVJZOAMOCCPGCC-UHFFFAOYSA-N 252.274 0.072 0 50 CBAA CN(C)C[C@@H]1CCN(C(=O)NCCc2nc(N)n[nH]2)C1 584898998 VPFVYWICTBZVFQ-VIFPVBQESA-N 281.364 -0.478 0 50 CBAA Cn1nnc2c1CC[C@@H](Nc1ccc(C(N)=O)nn1)C2 656219237 NOFNWQGKSCTFPX-SSDOTTSWSA-N 273.300 -0.327 0 50 CBAA O=C(O)CN1CC[C@H](n2cncc(F)c2=O)C1=O 663219819 LIYUEOWDMZAASE-ZETCQYMHSA-N 255.205 -0.760 0 50 CBAA C[C@H]1CN(C(=O)Cc2cnnn2C)C[C@H]1N1CCOCC1 669320114 KZISVSUMNIPVIU-WCQYABFASA-N 293.371 -0.463 0 50 CBAA Cc1cnc(C(=O)NC[C@]2(O)CCS(=O)(=O)C2)c(C)c1 821084183 AQLXGDVJZZUVPN-CYBMUJFWSA-N 298.364 -0.022 0 50 CBAA CN(C)C[C@@H](O)CN1CCN(C(=O)c2cn[nH]c2)CC1 823680645 SLBGYKJCEGBTSC-GFCCVEGCSA-N 281.360 -0.910 0 50 CBAA CN1CCC(O)(CNC(=O)CN2CC[C@@H](N(C)C)C2)CC1 823761199 SNCHVLMASNVEDS-CYBMUJFWSA-N 298.431 -0.805 0 50 CBAA COC1(C(=O)N2CCOc3ncccc32)CS(=O)(=O)C1 934167620 XYMUNKXEWGPCIC-UHFFFAOYSA-N 298.320 -0.379 0 50 CBAA COC1(c2nccn2C)CN(c2nccn3nnnc23)C1 1337237691 BFEXFIWFPXJPDJ-UHFFFAOYSA-N 286.299 -0.385 0 50 CBAA O=C(CNc1cccnc1)N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 1857678796 RQFDCRIXAWPPOO-FPQZTECRSA-N 279.296 -0.863 0 50 CBAA N=c1[nH]nc(C(=O)N2CCc3ccccc3[C@H](O)C2)[nH]1 2325864920 FRJXSLYFXMNMJW-SNVBAGLBSA-N 273.296 -0.051 0 50 CBAA CC(C)CN1CCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]2C1 14534925 UMOPJOCGZDEATR-HBNTYKKESA-N 269.345 -0.966 0 50 CBAA COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]12 18173169 UZXHCDQZRFNILM-IUCAKERBSA-N 291.238 -0.184 0 50 CBAA OCC1(O)CCN(c2cc(N3CCOCC3)ncn2)CC1 67713226 NSUDYDMDFRIEKQ-UHFFFAOYSA-N 294.355 -0.363 0 50 CBAA CNC(=O)[C@@H]1CN(C(=O)CC[C@@H](C)OC)CCO1 183757362 YGLDTWZMSIWBBE-ZJUUUORDSA-N 258.318 -0.225 0 50 CBAA O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1CCOCC1 238937194 UAKAHMZYHVHLIH-XRRVDJEJSA-N 292.335 -0.124 0 50 CBAA O=C(COC[C@H]1CCCO1)NCCCn1ccnn1 252499449 SATDOVSXPAZYKN-LLVKDONJSA-N 268.317 -0.020 0 50 CBAA O=C1C[C@@H](NC(=O)Cn2ccc(C(F)(F)F)n2)CN1 330764875 SFECJYMLSWFZOS-ZCFIWIBFSA-N 276.218 -0.093 0 50 CBAA O=C(O)CCC(=O)N1C[C@H](O)[C@@H](N2CCCCC2)C1 534644183 QXLCRLPSFDBHGW-QWRGUYRKSA-N 270.329 -0.091 0 50 CBAA CCOc1nccnc1N1CC[C@H](S(N)(=O)=O)C1 542828434 HQRJSCFGHMTIKR-QMMMGPOBSA-N 272.330 -0.258 0 50 CBAA O=C(CN1CCOCC1)N[C@H]1CCc2c[nH]nc2C1 584896017 XYRNLABMPCRWMR-NSHDSACASA-N 264.329 -0.285 0 50 CBAA CN(C)C[C@@H]1COCCN(C(=O)CN2CCCC2=O)C1 670469948 RXYHKTPZYIVNRN-LBPRGKRZSA-N 283.372 -0.355 0 50 CBAA Cc1ccnc(NC[C@@]2(CO)COCCN2C)n1 895611817 JMPDCDMGVHCYMU-GFCCVEGCSA-N 252.318 -0.110 0 50 CBAA Cc1cnc(NC[C@@]2(CO)COCCN2C)nc1 895612371 OERPBNQRJOCVCQ-GFCCVEGCSA-N 252.318 -0.110 0 50 CBAA CCC(=O)NCC(=O)NC1CCN(C(=O)CCOC)CC1 1372118237 DECYWCBGEWYGAC-UHFFFAOYSA-N 299.371 -0.344 0 50 CBAA CC(=O)N(C)[C@@H](C)C(=O)N1CCO[C@H](c2nc(=O)o[nH]2)C1 2325822020 XDVLBZLTLRFPQW-CBAPKCEASA-N 298.299 -0.870 0 50 CBAA N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O 2242693 XHHOHZPNYFQJKL-QWRGUYRKSA-N 294.307 -0.009 0 50 CBAA endogenous,in-man Cn1c(=O)c2[nH]c(CN3CCCCC3)nc2n(C)c1=O 8581257 WEQGXBNPZNTPGK-UHFFFAOYSA-N 277.328 -0.054 0 50 CBAA O[C@@H]1[C@@H](N2CCc3ccccc32)OC[C@@H](O)[C@H]1O 23279858 HONXTAXWONNPRA-NDBYEHHHSA-N 251.282 -0.512 0 50 CBAA CN1CCC[C@@H](CCC(=O)NCc2nnn[nH]2)C1 95363333 DBUUSPHRFNJBJE-VIFPVBQESA-N 252.322 -0.062 0 50 CBAA O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c1ccccc1 247871815 QZPWTWKTXDCMCJ-KLBPJQLPSA-N 254.238 -0.718 0 50 CBAA Cc1cnn([C@@H](C)C(=O)NCCCN2CCNC(=O)C2)c1 299786509 LASSCWAOWMDIIL-LBPRGKRZSA-N 293.371 -0.309 0 50 CBAA O=C1[C@H](N2C[C@H](O)[C@H](O)C2)CCCN1CC(F)(F)F 408440680 FIQBYKBUWCRZGM-HLTSFMKQSA-N 282.262 -0.423 0 50 CBAA C[C@H](C(=O)N1CCCCC1)S(=O)(=O)c1nc[nH]n1 408442033 JZZBJPMKYYKXMP-MRVPVSSYSA-N 272.330 -0.021 0 50 CBAA Cn1c(O)nnc1CCNc1ncccc1C(N)=O 826849003 RUCVCKZQPYPIRF-UHFFFAOYSA-N 262.273 -0.331 0 50 CBAA CN(CC1CC1)S(=O)(=O)CC1CN(S(C)(=O)=O)C1 906852382 FNUNBTCVQWWGRT-UHFFFAOYSA-N 296.414 -0.451 0 50 CBAA CC(C)[C@@H](CO)NC(=O)[C@H](O)[C@H]1COC(C)(C)O1 1775987795 LXGYHRVUBSLWRC-OPRDCNLKSA-N 261.318 -0.368 0 50 CBAA Nc1cncc(N2CCN(CCn3cncn3)CC2)n1 1857676668 KVVLBIHZMBJFLN-UHFFFAOYSA-N 274.332 -0.528 0 50 CBAA C[C@H]1CN2C[C@@H](NS(=O)(=O)N(C)C)C[C@H]2CO1 1857716878 FHLMFAJEWVXUDE-GUBZILKMSA-N 263.363 -0.756 0 50 CBAA CN(C)CCN(C)c1ncnc(N2CCNCC2)n1 1875312372 MFKNBABTAWZXOM-UHFFFAOYSA-N 265.365 -0.721 0 50 CBAA NC(=O)C1(C(=O)N2CC[C@@H]([C@H](F)C(=O)O)C2)CC1 1875335840 JBMNTKIWOBPGRD-RQJHMYQMSA-N 258.249 -0.477 0 50 CBAA Cc1nc2ncc(C(=O)N[C@H]3CC[C@@H](O)CC3)c(=O)n2[nH]1 1875339981 GEJKETCCLDNQSI-DTORHVGOSA-N 291.311 -0.241 0 50 CBAA COCCCNC(=O)C[C@H]1OB(O)c2ccccc21 1875369058 WXLXBQPSYLDJNV-GFCCVEGCSA-N 263.102 -0.012 0 50 CBAA O=C1CNC(=O)N1CCS(=O)(=O)Oc1ccccc1 1786825 MVKQMLVFBREDCZ-UHFFFAOYSA-N 284.293 -0.053 0 50 CBAA Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1O 100371326 NEQNXWKMRZIZJP-UHFFFAOYSA-O 264.261 -0.176 0 50 CBAA endogenous,in-man Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)O)c(=O)[nH]1 163134114 QMLYEVTWBCSMER-SECBINFHSA-N 280.280 -0.001 0 50 CBAA C[C@@H]1CCN(CC(=O)N2CCOCC2)CCS1(=O)=O 191748211 OGIJTZUHTPSEMH-LLVKDONJSA-N 290.385 -0.646 0 50 CBAA CCc1cc(CN(C)C(=O)Cc2cc(=O)[nH][nH]c2=O)on1 222836913 FUAUDKCJHURGDP-UHFFFAOYSA-N 292.295 -0.185 0 50 CBAA CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)Cn1cnnn1 223548731 HVURMLFPJVGLDJ-NEPJUHHUSA-N 295.343 -0.070 0 50 CBAA CCNC(=O)[C@H](C)NC(=O)C1(COC)CCNCC1 233482517 KDAUOTQRHRSZGM-JTQLQIEISA-N 271.361 -0.357 0 50 CBAA CC[C@H]1CN(C(=O)CN2CCNCC2=O)C[C@@H](C)O1 237062439 OBGNMVOEOJVOGU-MNOVXSKESA-N 269.345 -0.556 0 50 CBAA Nc1cccc2c1CCCN2CC(=O)N1CCNC(=O)C1 261901753 WEXCFGMVAWMMKG-UHFFFAOYSA-N 288.351 -0.020 0 50 CBAA O=C1CN(C(=O)Nc2ccn(CC(F)(F)F)n2)CCN1 331320909 LOEUEIGYSHEJGV-UHFFFAOYSA-N 291.233 0.409 0 50 CBAA CN1CCCN(C(=O)c2ccc(C(N)=O)cn2)CC1 408170611 UZOQVCQZTNDHPJ-UHFFFAOYSA-N 262.313 -0.042 0 50 CBAA Cc1ccc(C(=O)N2CCNCC2)cc1S(N)(=O)=O 408519268 UILHDONNOJFNLX-UHFFFAOYSA-N 283.353 -0.312 0 50 CBAA C[C@@H]1C[C@H](N2CCOCC2)CN1C(=O)Cc1cnnn1C 614716463 HRACHMIKCAISHP-YPMHNXCESA-N 293.371 -0.321 0 50 CBAA COC(=O)c1cn([C@@H](C(=O)O)[C@@H](C)O)cc2c(O)nnc1-2 888089099 HSJLMEADIOHYGV-MLUIRONXSA-N 295.251 -0.118 0 50 CBAA Cc1nonc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N(C)C 1565511151 AWXHJTJBGBSZPS-VFRUTBLMSA-N 266.301 -0.175 0 50 CBAA C[C@H]1CN(Cc2nnc3c(=O)n(C)ccn23)CC[C@H]1O 1857533416 XHFPWSFFFBNREM-VHSXEESVSA-N 277.328 -0.369 0 50 CBAA O=C(c1cccnc1O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857719808 VBBMZMHYMKVDAQ-YGRLFVJLSA-N 289.291 -0.040 0 50 CBAA Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1 39105 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252.318 -0.195 0 50 CBAA CN(CC(=O)O)C(=O)c1ccc2nnc(O)n2c1 820562308 FYLGKPVWPNAHEF-UHFFFAOYSA-N 250.214 -0.409 0 50 CBAA CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=O)NC1=O 821429182 FDPOARSNYPSAMQ-IUCAKERBSA-N 270.333 -0.536 0 50 CBAA CCOc1cccc(CC(=O)N[C@@H]2COC[C@H]2O)n1 821808194 KWXXWMNKEMCPTO-GHMZBOCLSA-N 266.297 -0.101 0 50 CBAA Nc1n[nH]c(C(=O)N[C@H]2CCOC[C@@H]2O)c1Cl 1565528772 MDWWDHXPVVAGCZ-WHFBIAKZSA-N 260.681 -0.475 0 50 CBAA C[C@@H](Cc1cnccn1)NC(=O)CCc1nc(O)n[nH]1 2356143201 YHZUGSMZYYERPC-QMMMGPOBSA-N 276.300 -0.020 0 50 CBAA Cc1ccc(=NCCCNC(=O)c2nc(=O)n(C)[nH]2)[nH]c1 2356149798 VKKZRCPVADTBHB-UHFFFAOYSA-N 290.327 -0.534 0 50 CBAA COc1cc([C@H](O)CO)ccc1OS(=O)(=O)O 2168692 WUFPNASKMLJSND-SSDOTTSWSA-N 264.255 -0.098 0 50 CBAA endogenous,in-man CCc1nnc(CNC(=O)CC[C@@H]2NC(=O)NC2=O)s1 91663860 IFYCCUZTHUNJRO-LURJTMIESA-N 297.340 -0.295 0 50 CBAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCCN1CCOCC1 225721261 ZRYNEBVSYYYBCZ-WISYIIOYSA-N 296.323 -0.911 0 50 CBAA 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CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)[C@](C)(O)C(C)C 617887592 HBIYONPVWLZCAF-IQJOONFLSA-N 279.358 -0.678 0 50 CBAA CN1C(=O)[C@@H]2CN(Cc3nc(C4CC4)no3)C[C@@H]2C1=O 670439122 LBVNIUPOZYLHSH-DTORHVGOSA-N 276.296 -0.006 0 50 CBAA CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)CN1CCCC1 824444245 WOGUIAPKPWLPGY-UWVGGRQHSA-N 276.358 -0.990 0 50 CBAA CO[C@@H]1C[C@H]1C(=O)NC1(C)CN(C(=O)[C@@H]2C[C@H]2OC)C1 829008936 FHUUKSKIIOFTFH-GWOFURMSSA-N 282.340 -0.227 0 50 CBAA C[C@H](NC(=O)Cn1nnc2c1CCCC2)C(=O)O 863981849 ORYFVKFONJPADA-ZETCQYMHSA-N 252.274 -0.254 0 50 CBAA O=S(=O)(NCCc1cnoc1)N1CCOCC1 907388025 FWVMCZLVVKCMME-UHFFFAOYSA-N 261.303 -0.616 0 50 CBAA CN(C)C(=O)CN1CC[C@@H]2OCc3cnnn3[C@@H]2C1 1076099424 DTYHRXHVXQCGDU-MNOVXSKESA-N 265.317 -0.488 0 50 CBAA O=C(NCc1nc[nH]n1)[C@H]1CCc2nnnn2CC1 1542356615 RKYBXCARGSDBRG-ZETCQYMHSA-N 262.277 -0.940 0 50 CBAA Cn1ncc2ncc(C(=O)N3CC4(CNC(=O)N4)C3)cc21 2356162136 ZHAFGHYDZCIJGB-UHFFFAOYSA-N 286.295 -0.524 0 50 CBAA Cc1nc(N)ncc1C(=O)NCCSc1nnnn1C 216457473 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